Gaussian 09 GINC-KIMIK2035 CBGUSER 000234351 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.14999999999998 0 1 AuxInfo=1/0/N:8,9,10,4,3,5,6,7,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:18SO1CCC3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s2s3;s1s5s6;s3;s5;s1s9;s3;s4;s4;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25630.inp" -scrdir="/scratch/" chk=000234351.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 000234351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 6 8 8 8 9 9 10 7 10 6 4 6 8 11 5 12 13 7 9 7 14 15 16 10 17 18 1.6977 1.7362 1.2038 1.5601 1.5572 1.5201 1.115 1.4946 1.1047 1.1062 1.3878 1.4267 1.4643 1.0958 1.0972 1.1006 1.3731 1.0799 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 6 6 8 3 3 3 5 5 12 4 4 7 2 2 3 1 1 5 3 3 3 14 14 15 5 5 10 1 1 9 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 6 8 11 8 11 11 5 12 13 12 13 13 7 9 9 3 7 7 5 6 6 14 15 16 15 16 16 10 17 17 9 18 18 92.4882 106.1925 113.2515 109.6302 110.2388 107.5729 109.7543 104.2104 111.3793 111.7446 112.025 111.5143 106.1054 112.0468 134.4747 113.4784 125.5057 128.7673 105.7216 111.0197 137.1811 111.7991 111.5775 112.0749 110.7994 107.6874 107.5181 106.945 111.3956 123.3923 125.2122 111.618 121.0741 127.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 7 7 6 6 6 8 8 8 11 11 11 4 4 8 8 11 11 4 4 4 6 6 6 11 11 11 3 3 12 12 13 13 4 4 9 9 4 4 7 7 2 2 3 3 5 5 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 5 6 9 18 5 12 13 5 12 13 5 12 13 2 7 2 7 2 7 14 15 16 14 15 16 14 15 16 7 9 7 9 7 9 1 6 1 6 10 17 10 17 1 5 1 5 1 18 1 18 0.0819 179.9602 -0.0388 179.9763 -1.6593 -122.6281 118.8909 -122.7795 116.2517 -2.2293 114.2766 -6.6922 -125.1732 -179.159 1.624 -56.1214 124.6616 63.5239 -115.6931 -65.212 55.6484 175.0207 175.978 -63.1616 56.2107 57.6632 178.5236 -62.1041 1.1485 -178.9823 121.6854 -58.4455 -119.5559 60.3132 179.7923 -0.1186 -0.1059 179.9832 -179.7903 0.2008 0.0774 -179.9315 -0.0363 179.8413 179.1462 -0.9762 -0.0142 179.9696 179.9949 -0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3102 LenP2D= 11018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 9.64D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00498 0.01055 0.01340 0.01628 0.01952 0.02175 0.02561 0.03392 0.03860 0.04011 0.04576 0.05617 0.05723 0.05732 0.06272 0.08376 0.09007 0.14409 0.14690 0.15987 0.16017 0.16036 0.16498 0.20123 0.21644 0.23064 0.25001 0.25379 0.26389 0.26803 0.29800 0.30461 0.31993 0.32183 0.32734 0.33001 0.33159 0.33728 0.33909 0.34102 0.35711 0.35980 0.36322 0.42775 0.43090 0.50044 0.93538 RFO step: Lambda=-1.16073586D-06. 1 2 0.00107117 0.00000067 0.00000287 0.00000284 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 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.38543 3.40116 2.38156 2.96276 2.95331 2.91628 2.09537 2.86555 2.08938 2.09212 2.63650 2.71152 2.76705 2.08813 2.08910 2.08630 2.63103 2.06421 2.05898 1.54991 1.85424 2.00550 1.91035 1.94405 1.85086 1.89258 1.81820 1.95826 1.93254 1.95600 1.93680 1.86370 1.93716 2.36648 1.97934 2.18390 2.25618 1.84310 1.96432 2.35199 1.96685 1.93806 1.93627 1.92008 1.88925 1.89518 1.88354 1.95638 2.17976 2.14705 1.97483 2.06783 2.24053 0.00252 3.13611 -0.00145 3.13942 -0.09377 -2.21336 1.98940 -2.25173 1.91186 -0.16856 1.89754 -0.22205 -2.30247 -3.05517 0.08715 -0.85930 2.28302 1.19632 -1.94454 -1.14533 0.95648 3.03934 3.02841 -1.15296 0.92989 0.99814 3.09995 -1.10038 0.06951 -3.09586 2.19061 -0.97477 -2.01076 1.10705 3.12043 -0.01500 -0.00303 -3.13846 -3.11549 0.02466 0.00191 -3.14113 -0.03828 3.09531 3.10255 -0.04705 0.00007 -3.14072 -3.14011 0.00229 0.00017 0.00014 0.00072 -0.00008 0.00013 0.00007 0.00001 -0.00003 0.00001 -0.00001 0.00008 0.00005 0.00022 0.00006 0.00004 -0.00002 0.00021 0.00005 0.00004 -0.00010 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00007 0.00002 -0.00009 0.00001 0.00000 -0.00001 0.00014 -0.00003 -0.00011 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00006 -0.00008 0.00004 0.00008 -0.00012 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00002 0.00088 0.00063 0.00048 -0.00015 -0.00008 0.00023 -0.00001 0.00020 0.00000 -0.00001 -0.00012 -0.00010 -0.00033 0.00002 0.00002 -0.00004 -0.00005 0.00006 0.00003 -0.00043 -0.00001 0.00001 0.00006 0.00003 0.00002 -0.00010 -0.00005 -0.00009 -0.00001 -0.00007 0.00009 0.00012 -0.00009 0.00007 0.00002 -0.00005 -0.00004 0.00004 0.00015 -0.00024 0.00008 -0.00010 -0.00004 -0.00022 0.00006 0.00017 0.00015 0.00005 0.00023 -0.00028 0.00019 -0.00029 0.00010 0.00075 0.00002 -0.00082 -0.00036 -0.00026 -0.00010 -0.00019 -0.00030 -0.00014 -0.00023 -0.00022 -0.00006 -0.00015 0.00017 0.00037 0.00020 0.00039 0.00010 0.00030 -0.00017 -0.00019 -0.00017 -0.00018 -0.00020 -0.00018 -0.00016 -0.00018 -0.00016 0.00006 0.00025 -0.00011 0.00008 0.00006 0.00024 -0.00037 0.00019 -0.00052 0.00005 -0.00030 0.00003 -0.00012 0.00022 0.00058 -0.00015 0.00038 -0.00035 0.00070 0.00019 0.00037 -0.00014 -0.00017 -0.00001 0.00037 -0.00016 0.00050 -0.00002 0.00003 -0.00025 0.00001 -0.00001 0.00027 0.00030 0.00089 0.00017 0.00012 0.00001 0.00046 0.00010 0.00011 0.00004 0.00002 0.00047 -0.00002 0.00007 -0.00082 0.00017 0.00013 0.00011 -0.00043 0.00014 -0.00006 0.00009 0.00027 0.00004 -0.00032 0.00009 0.00005 -0.00014 0.00028 0.00008 -0.00035 0.00009 -0.00011 0.00019 -0.00018 0.00000 0.00001 0.00007 0.00021 -0.00028 -0.00006 0.00079 -0.00073 -0.00024 0.00049 -0.00032 0.00008 -0.00055 -0.00087 -0.00076 -0.00096 -0.00128 -0.00117 -0.00151 -0.00183 -0.00172 -0.00004 0.00053 0.00061 0.00117 0.00036 0.00093 0.00089 0.00065 0.00071 0.00047 0.00023 0.00029 0.00133 0.00108 0.00115 0.00038 0.00012 0.00068 0.00042 0.00085 0.00058 0.00053 -0.00003 0.00073 0.00017 -0.00071 -0.00007 -0.00097 -0.00034 -0.00045 0.00028 -0.00105 -0.00032 0.00078 0.00034 0.00016 -0.00029 0.00071 0.00062 0.00085 -0.00030 0.00042 0.00021 0.00003 -0.00005 0.00001 -0.00002 0.00015 0.00020 0.00056 0.00019 0.00014 -0.00004 0.00041 0.00016 0.00014 -0.00039 0.00000 0.00048 0.00004 0.00010 -0.00081 0.00007 0.00008 0.00003 -0.00044 0.00008 0.00003 0.00021 0.00018 0.00011 -0.00029 0.00006 0.00003 -0.00009 0.00043 -0.00016 -0.00027 -0.00001 -0.00016 -0.00004 -0.00012 0.00017 0.00016 0.00012 0.00044 -0.00056 0.00013 0.00050 -0.00063 0.00051 0.00051 -0.00113 -0.00029 -0.00081 -0.00097 -0.00095 -0.00126 -0.00142 -0.00140 -0.00172 -0.00189 -0.00187 0.00014 0.00090 0.00080 0.00157 0.00046 0.00123 0.00072 0.00046 0.00054 0.00029 0.00002 0.00010 0.00117 0.00090 0.00098 0.00044 0.00036 0.00057 0.00049 0.00090 0.00082 0.00016 0.00016 0.00021 0.00021 -0.00101 -0.00004 -0.00109 -0.00012 0.00014 0.00014 -0.00067 -0.00067 0.00147 0.00052 0.00053 -0.00043 3.38615 3.40178 2.38240 2.96246 2.95373 2.91649 2.09539 2.86550 2.08939 2.09210 2.63665 2.71172 2.76761 2.08833 2.08924 2.08626 2.63144 2.06437 2.05912 1.54952 1.85424 2.00598 1.91039 1.94415 1.85006 1.89266 1.81829 1.95829 1.93210 1.95608 1.93683 1.86390 1.93734 2.36660 1.97905 2.18396 2.25621 1.84301 1.96475 2.35183 1.96658 1.93805 1.93612 1.92004 1.88913 1.89536 1.88370 1.95649 2.18020 2.14649 1.97495 2.06833 2.23990 0.00303 3.13662 -0.00259 3.13914 -0.09458 -2.21434 1.98845 -2.25299 1.91044 -0.16996 1.89582 -0.22394 -2.30434 -3.05503 0.08806 -0.85850 2.28458 1.19679 -1.94332 -1.14461 0.95694 3.03987 3.02870 -1.15294 0.93000 0.99931 3.10086 -1.09940 0.06996 -3.09550 2.19118 -0.97428 -2.00986 1.10787 3.12059 -0.01485 -0.00281 -3.13825 -3.11650 0.02462 0.00082 -3.14125 -0.03814 3.09545 3.10188 -0.04772 0.00154 -3.14019 -3.13959 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000723 0.000090 0.004647 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008662e-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 1 2 3 3 3 3 4 4 4 5 5 6 8 8 8 9 9 10 7 10 6 4 6 8 11 5 12 13 7 9 7 14 15 16 10 17 18 1.7915 1.7998 1.2603 1.5678 1.5628 1.5432 1.1088 1.5164 1.1057 1.1071 1.3952 1.4349 1.4643 1.105 1.1055 1.104 1.3923 1.0923 1.0896 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 4 4 4 6 6 8 3 3 3 5 5 12 4 4 7 2 2 3 1 1 5 3 3 3 14 14 15 5 5 10 1 1 9 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 6 8 11 8 11 11 5 12 13 12 13 13 7 9 9 3 7 7 5 6 6 14 15 16 15 16 16 10 17 17 9 18 18 88.8034 106.24 114.9067 109.455 111.3859 106.0466 108.4371 104.1754 112.2003 110.7266 112.0706 110.9706 106.782 110.9911 135.5896 113.4078 125.1282 129.2699 105.6019 112.5473 134.759 112.6925 111.0427 110.9403 110.0123 108.2458 108.5861 107.9189 112.0921 124.891 123.0168 113.1492 118.4781 128.3727 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 7 7 6 6 6 8 8 8 11 11 11 4 4 8 8 11 11 4 4 4 6 6 6 11 11 11 3 3 12 12 13 13 4 4 9 9 4 4 7 7 2 2 3 3 5 5 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 7 7 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 5 6 9 18 5 12 13 5 12 13 5 12 13 2 7 2 7 2 7 14 15 16 14 15 16 14 15 16 7 9 7 9 7 9 1 6 1 6 10 17 10 17 1 5 1 5 1 18 1 0.1444 179.686 -0.0832 179.8755 -5.3728 -126.8164 113.9841 -129.0147 109.5418 -9.6577 108.7211 -12.7224 -131.9219 -175.0481 4.9935 -49.2345 130.8072 68.5443 -111.4141 -65.6225 54.8024 174.1411 173.5152 -66.0598 53.2788 57.1894 177.6143 -63.047 3.9829 -177.3797 125.5126 -55.85 -115.2083 63.4291 178.7875 -0.8596 -0.1734 -179.8206 -178.5046 1.4128 0.1092 -179.9734 -2.1931 177.348 177.7629 -2.696 0.004 -179.9498 -179.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 144.14999999999998 AuxInfo=1/0/N:8,9,10,4,3,5,6,7,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:18SO1CCC3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s2s3;s1s5s6;s3;s5;s1s9;s3;s4;s4;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.470035 0.000000 4.104145 2.459967 0.000000 3.919666 3.658500 1.560094 0.000000 2.549242 3.525877 2.410926 1.494611 0.000000 2.945068 1.203778 1.557222 2.492749 2.362097 0.000000 1.697741 2.408454 2.409314 2.391049 1.387823 1.464288 0.000000 5.147539 3.029354 1.520103 2.572352 3.553471 2.524559 3.529473 0.000000 2.580001 4.738081 3.831448 2.693884 1.426666 3.656340 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 S 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 0.74102 1.22737 0.97744 1.00684 1.09739 0.81237 1.79190 1.80043 1.80558 0.21107 0.20925 0.20920 0.62624 0.74316 0.79859 0.26717 0.47775 0.79136 1.13243 0.85922 0.97427 0.83533 1.28458 1.14306 0.98482 0.37101 0.23497 0.34133 1.17431 0.81409 0.72558 0.57589 0.88024 0.84182 0.90553 0.05800 0.04264 0.15487 1.17423 0.81418 0.72222 0.65978 0.85772 0.90268 0.93200 0.09419 0.16130 0.23283 1.17441 0.81394 0.76426 0.33725 0.92185 0.90605 0.76111 -0.12408 -0.23237 0.20666 1.17457 0.81377 0.79460 0.25857 0.90043 0.90097 0.69942 0.06745 0.06965 0.13353 1.17424 0.81380 0.73995 0.70537 0.90375 0.91099 0.85721 0.09500 0.09102 0.31937 1.17421 0.81434 0.72675 0.68797 0.89808 0.93502 0.89236 0.18987 0.24117 0.17545 1.17432 0.81413 0.75157 0.47713 0.90656 0.94094 0.80088 0.03644 0.15125 0.22158 1.17438 0.81413 0.76340 0.62088 0.96101 0.85828 0.81343 0.20192 0.02705 0.29854 0.50917 0.24097 0.51163 0.24802 0.51019 0.24826 0.51443 0.26092 0.51294 0.26310 0.50980 0.23971 0.51628 0.21750 0.51122 0.21088 1.7508 4.0231 0.0215 4.3876 -59.9297 -69.5825 -66.2270 -4.4950 -0.7233 0.8618 5.3167 -4.3361 -0.9806 -4.4950 -0.7233 0.8618 1.3995 42.5394 8.4251 2.8981 18.3921 -1.1507 -16.6806 6.5258 2.0382 -1.0433 -1281.3381 -637.1768 -127.6723 52.9944 -16.8125 56.4157 -0.3351 -3.2038 -2.1333 -349.8829 -268.7562 -124.3162 3.2895 1.6696 20.8292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:8,9,10,4,3,5,6,7,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:18SO1CCC3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s2s3;s1s5s6;s3;s5;s1s9;s3;s4;s4;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.536118 0.000000 4.196206 2.509443 0.000000 4.039559 3.721994 1.567827 0.000000 2.659468 3.599851 2.433499 1.516381 0.000000 3.007933 1.260265 1.562824 2.504192 2.380507 0.000000 1.791495 2.463423 2.411931 2.400343 1.395175 1.464261 0.000000 5.324301 3.052814 1.543228 2.622509 3.662649 2.565713 3.612464 0.000000 2.673579 4.809753 3.863411 2.732554 1.434876 3.676684 2.365583 5.042589 0.000000 1.799817 4.877622 4.640955 3.844397 2.345210 3.977013 2.512793 5.834495 1.392282 0.000000 4.761697 2.850579 1.108822 2.201272 3.093611 2.151724 3.056749 2.166425 4.459752 5.232144 0.000000 4.729744 4.498075 2.233947 1.105653 2.186741 3.318059 3.195295 3.303269 3.105773 4.326008 2.366137 0.000000 4.656691 4.361259 2.216383 1.107104 2.174106 3.214159 3.119626 2.642642 3.126947 4.307288 3.005969 1.776233 0.000000 6.237959 4.076434 2.197079 2.938791 4.260911 3.530303 4.476207 1.104993 5.587154 6.548605 2.498320 3.323301 2.792237 0.000000 5.239267 3.377557 2.196169 2.854534 3.688923 2.873228 3.670659 1.105505 4.938837 5.683883 3.095544 3.730334 2.534832 1.791114 0.000000 5.676760 2.759710 2.183240 3.563191 4.431142 2.755590 4.068725 1.104020 5.841006 6.469759 2.520748 4.217429 3.716358 1.793747 1.786624 0.000000 3.724568 5.800382 4.527080 3.147359 2.246148 4.613918 3.401364 5.628174 1.092333 2.188379 5.075406 3.264715 3.334446 6.005506 5.502476 6.532533 0.000000 2.509306 5.866730 5.729172 4.874961 3.401760 5.033843 3.572576 6.909034 2.238081 1.089565 6.301620 5.283916 5.273660 7.614073 6.711664 7.545266 2.664568 0.000000 2.1700951 0.9265821 0.6751024 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3094 LenP2D= 10944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -782.042770060125 -782.053568533613 -0.010798473488 -782.272659023671 -0.219090490057 -782.282299083868 -0.009640060198 -782.317427471786 -0.035128387917 -782.323006395293 -0.005578923508 -782.323351880304 -0.000345485011 -782.323366344797 -0.000014464493 -782.323372968300 -0.000006623502 -782.323304845629 0.000068122670 -782.323304981172 -0.000000135543 -782.323304921373 0.000000059799 -782.323305055562 -0.000000134188 -782.323305066928 -0.000000011366 -782.323305067210 -0.000000000281 -782.323305067238 -0.000000000029 -782.323305067262 -0.000000000023 -782.323305067 17 7.801019916663e+02 -3.009369694367e+03 8.627232695665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31084383. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88804861e-01 1.58279484e+00 8.45614817e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.026784047 -0.060801156 -0.006591097 -0.040847395 -0.075169327 -0.001739253 0.004349901 0.004738078 0.006717166 -0.006001562 0.006909811 0.002943755 0.001201666 0.009763917 0.001330492 0.035391256 0.063504756 0.005026754 -0.023424100 0.025035928 0.003160785 -0.011944621 -0.002726342 -0.003964616 -0.012537283 0.013673969 0.001999997 0.014249161 0.008985001 -0.001020700 0.000998603 -0.001593061 -0.004536057 0.000690657 0.000880047 0.000970824 -0.001093257 -0.000333302 -0.000802820 -0.002615076 0.005615215 0.001234997 0.004013311 0.000403546 -0.004470171 -0.001629199 -0.002628097 0.000741195 0.005193444 0.006818763 -0.000118895 0.007220448 -0.003077746 -0.000882356 0.075169327 0.019052732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.335788631126 -782.336026720467 -0.000238089341 -782.336024167426 0.000002553041 -782.336027618972 -0.000003451546 -782.336092292970 -0.000064673997 -782.336092295287 -0.000000002318 -782.336092354233 -0.000000058945 -782.336092450617 -0.000000096384 -782.336092488452 -0.000000037835 -782.336092489464 -0.000000001012 -782.336092489534 -0.000000000071 -782.336092489542 -0.000000000008 -782.336092489554 -0.000000000012 -782.336092490 13 7.794011285816e+02 -2.986547846561e+03 8.517717134402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082960. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -88.134499 -18.749094 -9.987815 -9.952070 -9.938545 -9.938101 -9.930087 -9.921230 -9.921155 -9.891658 -7.735508 -5.757285 -5.752617 -5.747223 -0.943886 -0.830926 -0.761204 -0.692326 -0.680084 -0.625318 -0.597026 -0.531111 -0.510461 -0.471780 -0.438249 -0.424776 -0.400748 -0.392832 -0.368136 -0.358478 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17.470802 2.635333 1.656644 1.566479 1.951470 1.527381 1.672449 1.554194 1.454728 1.461105 1.530095 1.102539 1.451049 1.337336 1.381420 1.119881 1.543987 1.521853 1.736132 1.285060 1.614208 1.741665 1.410983 1.429792 1.608545 1.456082 2.312532 1.816084 1.740788 2.037992 1.635571 2.281425 1.105488 1.170379 1.194611 1.295611 1.285887 1.236996 1.160904 1.236174 1.288326 1.284977 1.491003 1.006193 1.293123 1.368504 1.703733 1.277298 1.761721 1.530633 1.555187 1.832209 1.495220 1.726372 1.577571 1.648212 1.558881 1.928713 1.694075 2.036820 2.528193 1.436748 2.316993 1.851194 2.047243 2.820323 2.063846 1.932296 2.296548 2.635985 2.536667 2.405392 2.935631 2.312485 2.092363 2.231553 2.565647 2.645479 2.357340 2.886549 2.835341 2.951645 2.822750 3.088768 2.894679 2.909453 2.996175 2.709245 2.623424 2.654281 2.659887 2.567745 3.157165 2.685611 2.794419 2.896227 5.193713 13.837010 13.888056 13.871375 29.807125 57.410951 57.405667 57.411314 57.412915 57.393520 57.390820 57.381636 57.389813 105.843069 495.314866 7.794011285816D+02 PT604S 2017-12-15T12:30:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.405872 -0.161022 -0.172971 -0.551122 0.470923 0.187058 -0.610686 -0.735211 -0.274805 -0.533022 0.249866 0.240352 0.241551 0.224655 0.223958 0.250495 0.266214 0.277894 0.00000 -9.93810 -9.93009 -9.92123 -9.92115 -9.89166 -7.73551 -5.75728 -5.75262 -5.74722 -0.94389 -0.83093 -0.76120 -0.69233 -0.68008 -0.62532 -0.59703 -0.53111 -0.51046 -0.47178 -0.43825 -0.42478 -0.40075 -0.39283 -0.36814 -0.35848 -0.35322 -0.35107 -0.33929 -0.32407 -0.31621 -0.30679 -0.29581 -0.23994 -0.22633 -0.19937 -0.09780 -0.02099 -0.00781 0.02336 0.03220 0.08503 0.09271 0.10024 0.11909 0.13166 0.13820 0.15085 0.16584 0.17501 0.18188 0.19446 0.20369 0.21458 0.23579 0.25453 0.25756 0.27433 0.27998 0.28722 0.30206 0.30519 0.32316 0.34167 0.34572 0.36363 0.37201 0.39022 0.39592 0.40700 0.42048 0.42868 0.45638 0.48011 0.48951 0.49304 0.50994 0.52621 0.53928 0.57934 0.59202 0.60970 0.62112 0.63534 0.68939 0.70648 0.77828 0.81359 0.83608 0.86701 0.89389 0.93005 0.94610 0.96440 0.98861 1.01982 1.07529 1.08215 1.10527 1.12143 1.14530 1.15981 1.26971 1.31807 1.46328 1.69621 5.07586 5.10383 5.21104 7.44831 22.31085 22.46567 22.53097 22.55353 22.62892 22.65665 22.68071 22.72775 41.55958 191.71296 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 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 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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 0.74108 1.22729 0.97855 1.00639 1.10104 0.84487 1.79063 1.79807 1.80610 0.21151 0.20996 0.20948 0.60568 0.70727 0.79910 0.31556 0.48862 0.82439 1.13254 0.85914 0.97785 0.86061 1.27471 1.11097 0.98120 0.39007 0.26051 0.35646 1.17434 0.81410 0.72541 0.58278 0.87352 0.83408 0.90808 0.05183 0.04977 0.16091 1.17425 0.81419 0.72236 0.66859 0.84579 0.89985 0.93342 0.09402 0.16089 0.23417 1.17444 0.81396 0.76459 0.35659 0.91703 0.90314 0.75106 -0.13154 -0.24498 0.20459 1.17464 0.81382 0.79178 0.30846 0.89449 0.88357 0.68631 0.06116 0.06605 0.15290 1.17438 0.81380 0.73656 0.73193 0.87649 0.88681 0.84267 0.08775 0.06824 0.31158 1.17425 0.81436 0.72587 0.69774 0.88461 0.93230 0.89022 0.18067 0.23346 0.18293 1.17436 0.81416 0.75174 0.49844 0.90037 0.93032 0.79557 0.03682 0.14106 0.22933 1.17449 0.81413 0.76168 0.64170 0.94569 0.83564 0.79330 0.19781 0.03520 0.29947 0.51092 0.23651 0.51084 0.24862 0.50883 0.24883 0.51069 0.27189 0.50971 0.27173 0.50739 0.23971 0.51062 0.22869 0.50710 0.22598 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.334399 -0.204059 -0.174816 -0.547519 0.491118 0.166821 -0.530211 -0.716404 -0.272159 -0.499102 0.252565 0.240546 0.242334 0.217426 0.218560 0.252899 0.260687 0.266916 0.00000 7.68865751e-01 1.70472931e+00 7.35897584e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9543 4.3330 0.1870 4.7570 -59.4677 -69.7181 -66.7834 -4.9088 -0.9112 0.5121 5.8554 -4.3951 -1.4603 -4.9088 -0.9112 0.5121 1.2282 45.8575 9.1338 3.4546 19.5931 0.8190 -18.3885 7.8790 3.4127 -0.1254 -1333.2120 -665.8949 -121.4924 60.2739 -25.1693 62.8209 -4.1138 -12.5072 -6.2142 -363.8307 -281.4567 -128.3325 1.8006 -3.4339 24.0494 0 -782.3360925 5.389E-9 1.533E-4 4.353317,-3.2676265,-1.0856906,-3.6495646,-0.6774724,0.3807199 C01 [X(C8H8O1S1)] 0.7688658 1.7047293 0.0735898 @ 0.000038199 -0.000274630 -0.000072582 -0.000321871 -0.000648028 -0.000007850 0.000060338 0.000303092 -0.000020671 0.000025946 -0.000053620 0.000030194 -0.000221396 0.000124673 0.000046603 0.000141657 0.000491434 0.000005452 0.000265046 0.000071640 0.000032191 -0.000096209 -0.000122513 -0.000001945 -0.000132386 0.000172641 -0.000072255 0.000124129 -0.000160349 0.000078949 0.000014351 -0.000064641 0.000013669 -0.000007318 -0.000005435 0.000010012 -0.000035921 -0.000031585 -0.000006411 -0.000019070 0.000054860 -0.000006847 0.000025069 0.000006639 -0.000036629 0.000015384 -0.000000328 0.000012382 0.000077231 0.000028294 -0.000016285 0.000046822 0.000107856 0.000012023 144.14999999999998 AuxInfo=1/0/N:8,9,10,4,3,5,6,7,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:18SO1CCC3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s2s3;s1s5s6;s3;s5;s1s9;s3;s4;s4;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000234351 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.14999999999998 0 1 AuxInfo=1/0/N:8,9,10,4,3,5,6,7,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:18SO1CCC3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s2s3;s1s5s6;s3;s5;s1s9;s3;s4;s4;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26126.inp" -scrdir="/scratch/" chk=000234351-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 000234351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000635 0.000162 0.020946 0.007998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.231023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.0389072528 124 284 124 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:8,9,10,4,3,5,6,7,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:18SO1CCC3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s2s3;s1s5s6;s3;s5;s1s9;s3;s4;s4;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.536118 0.000000 4.196206 2.509442 0.000000 4.039558 3.721994 1.567827 0.000000 2.659469 3.599851 2.433499 1.516381 0.000000 3.007933 1.260265 1.562825 2.504192 2.380507 0.000000 1.791495 2.463422 2.411931 2.400343 1.395175 1.464260 0.000000 5.324301 3.052814 1.543228 2.622509 3.662648 2.565714 3.612464 0.000000 2.673579 4.809753 3.863411 2.732554 1.434876 3.676683 2.365583 5.042589 0.000000 1.799818 4.877622 4.640956 3.844397 2.345211 3.977013 2.512794 5.834495 1.392282 0.000000 4.761697 2.850579 1.108821 2.201272 3.093611 2.151725 3.056749 2.166425 4.459752 5.232144 0.000000 4.729744 4.498075 2.233948 1.105653 2.186740 3.318059 3.195295 3.303269 3.105773 4.326008 2.366137 0.000000 4.656692 4.361259 2.216384 1.107105 2.174106 3.214160 3.119626 2.642642 3.126946 4.307289 3.005969 1.776233 0.000000 6.237960 4.076434 2.197079 2.938792 4.260912 3.530304 4.476207 1.104994 5.587154 6.548606 2.498319 3.323301 2.792237 0.000000 5.239267 3.377556 2.196169 2.854534 3.688923 2.873228 3.670658 1.105504 4.938836 5.683883 3.095544 3.730334 2.534832 1.791114 0.000000 5.676760 2.759710 2.183240 3.563191 4.431143 2.755590 4.068725 1.104021 5.841006 6.469760 2.520748 4.217429 3.716359 1.793747 1.786624 0.000000 3.724568 5.800382 4.527081 3.147359 2.246148 4.613917 3.401364 5.628174 1.092334 2.188379 5.075406 3.264715 3.334446 6.005506 5.502476 6.532534 0.000000 2.509306 5.866730 5.729172 4.874961 3.401759 5.033843 3.572576 6.909033 2.238081 1.089565 6.301619 5.283916 5.273659 7.614072 6.711664 7.545267 2.664567 0.000000 C8H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.14999999999998 AuxInfo=1/0/N:8,9,10,4,3,5,6,7,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.1/rA:18SO1CCC3C3C3CC3C3HHHHHHHH/rB:;;s3;s4;s2s3;s1s5s6;s3;s5;s1s9;s3;s4;s4;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 2.1700951 0.9265821 0.6751024 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= 3240 NPrTT= 16164 LenC2= 3094 LenP2D= 10944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -782.060614510463 -781.908505376149 0.152109134314 -782.162816635607 -0.254311259459 -782.124973919455 0.037842716152 -782.311298741619 -0.186324822163 -782.333518827437 -0.022220085818 -782.335510744506 -0.001991917069 -782.335828759751 -0.000318015245 -782.335874041321 -0.000045281570 -782.335878556785 -0.000004515464 -782.335879005548 -0.000000448763 -782.336064649694 -0.000185644147 -782.336064858771 -0.000000209076 -782.336064789826 0.000000068945 -782.336064884251 -0.000000094426 -782.336064886228 -0.000000001977 -782.336064886399 -0.000000000171 -782.336064886472 -0.000000000073 -782.336064886472 0.000000000000 -782.336064886 19 7.794012587274e+02 -2.986548263422e+03 8.517720325550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31083164. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31075447. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 2.90D+02 1.15D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 1.02D+02 2.04D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 6.91D-01 9.80D-02. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 6.42D-04 3.26D-03. 37 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 9.49D-08 3.73D-05. 6 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 1.06D-11 3.92D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 1.18D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 261 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.627 -5.550 111.093 -4.214 -0.755 54.145 251.727 -31.730 273.981 -14.843 -1.811 86.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482.800S 2017-12-15T12:33:16.000+01:00 -88.13449 -18.74909 -9.98782 -9.95206 -9.93853 -9.93809 -9.93008 -9.92123 -9.92115 -9.89166 -7.73550 -5.75727 -5.75260 -5.74721 -0.94388 -0.83092 -0.76120 -0.69232 -0.68008 -0.62532 -0.59702 -0.53111 -0.51046 -0.47178 -0.43825 -0.42477 -0.40074 -0.39283 -0.36813 -0.35848 -0.35322 -0.35107 -0.33928 -0.32407 -0.31621 -0.30679 -0.29581 -0.23994 -0.22633 -0.19937 -0.09780 -0.02098 -0.00780 0.02336 0.03221 0.08503 0.09272 0.10024 0.11909 0.13167 0.13820 0.15085 0.16584 0.17500 0.18188 0.19446 0.20370 0.21458 0.23579 0.25453 0.25759 0.27436 0.27998 0.28723 0.30206 0.30521 0.32315 0.34168 0.34573 0.36362 0.37201 0.39022 0.39595 0.40700 0.42053 0.42868 0.45642 0.48014 0.48954 0.49306 0.50995 0.52623 0.53933 0.57934 0.59202 0.60970 0.62121 0.63534 0.68946 0.70650 0.77826 0.81359 0.83606 0.86702 0.89385 0.93004 0.94610 0.96444 0.98860 1.01982 1.07528 1.08215 1.10526 1.12144 1.14531 1.15979 1.26972 1.31807 1.46329 1.69626 5.07587 5.10386 5.21105 7.44831 22.31086 22.46568 22.53098 22.55353 22.62892 22.65666 22.68071 22.72776 41.55958 191.71297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C H H H H H H H H 0.334388 -0.204073 -0.174831 -0.547601 0.491195 0.166774 -0.530106 -0.716330 -0.272193 -0.499096 0.252552 0.240536 0.242329 0.217408 0.218552 0.252903 0.260694 0.266898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O C C C C C C C C 0.334388 -0.204073 0.077721 -0.064735 0.491195 0.166774 -0.530106 -0.027466 -0.011499 -0.232198 0.00000 -4.82414587e-01 1.80826598e+00 -1.24206348e-02 1.34626954e+02 -5.54979542e+00 1.11093055e+02 -4.21387198e+00 -7.55049029e-01 5.41447409e+01 -11.4533 -7.9330 -2.2227 -0.0030 -0.0014 0.0006 48.6708 133.6275 201.1640 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 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 48.6611 133.6249 201.1632 213.8150 237.9055 256.0761 352.2359 441.6407 483.4948 510.6486 543.5392 596.9919 630.8672 668.1814 721.8227 747.1150 781.6613 839.3647 887.9479 911.4657 919.3294 989.3371 1038.5285 1090.4899 1102.4528 1114.0760 1175.0026 1200.0109 1228.2449 1255.3433 1279.1600 1292.3078 1385.2831 1386.8098 1452.4981 1461.9084 1471.5362 1479.3089 1531.4927 1629.9593 2982.7268 2989.1228 2992.9438 3043.5389 3079.0422 3091.5904 3178.3245 3228.6868 3.2477 5.6648 2.9517 1.2286 4.0099 4.0732 2.6771 5.0657 6.9153 3.5955 4.9085 3.4606 6.6916 8.3982 2.0952 1.7877 4.9716 3.4306 1.3306 1.8741 1.8324 3.0062 1.6911 1.5189 1.6313 1.7306 1.3909 1.5411 1.6883 2.5619 1.4652 1.8622 3.5472 1.3284 1.2433 4.7242 1.0465 1.0523 5.2373 12.2405 1.0360 1.0736 1.0699 1.1011 1.1005 1.0998 1.0922 1.0997 0.0045 0.0596 0.0704 0.0331 0.1337 0.1574 0.1957 0.5821 0.9525 0.5524 0.8544 0.7267 1.5691 2.2091 0.6432 0.5879 1.7897 1.4240 0.6181 0.9173 0.9124 1.7336 1.0746 1.0642 1.1681 1.2655 1.1314 1.3075 1.5006 2.3787 1.4125 1.8324 4.0106 1.5053 1.5455 5.9487 1.3351 1.3568 7.2375 19.1603 5.4304 5.6516 5.6466 6.0094 6.1470 6.1934 6.5003 6.7540 0.9542 0.4527 1.7540 0.7147 2.6266 6.4907 0.7755 2.5997 1.4187 3.9215 5.4236 7.3433 1.8629 5.4179 17.4850 53.6539 6.6452 35.5495 2.6876 10.2512 26.7696 2.2485 0.3794 4.7424 5.5157 2.1281 1.4507 14.1496 3.5833 34.2633 5.3445 12.2249 6.6451 14.2900 15.4072 66.8961 13.7348 10.1531 5.6890 308.3395 27.6343 21.8328 13.5819 16.0117 36.2278 15.0362 3.6949 0.5734 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.03 0.00 -0.07 0.01 0.01 0.17 -0.03 0.01 0.00 -0.01 0.00 0.17 -0.02 0.00 0.06 -0.01 0.01 0.09 -0.02 0.00 0.04 0.17 -0.02 -0.25 -0.02 0.00 0.00 -0.03 -0.01 -0.09 -0.24 0.04 -0.08 0.03 0.15 0.30 -0.02 -0.16 0.28 0.13 -0.01 -0.38 0.38 -0.04 -0.18 0.14 -0.02 -0.39 -0.03 0.00 0.01 -0.04 -0.01 -0.15 0.02 0.00 0.18 -0.02 0.00 -0.29 -0.01 0.02 0.06 0.00 0.02 0.15 -0.01 0.01 0.03 0.00 0.01 0.02 0.02 0.01 0.22 0.05 -0.05 -0.01 -0.04 0.00 -0.27 -0.03 -0.01 -0.24 -0.06 0.08 0.04 0.06 0.12 0.24 -0.05 -0.10 0.24 0.01 -0.01 0.04 0.11 -0.18 0.02 0.07 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