Gaussian 09 GINC-KIMIK2132 CBGUSER 000074501 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.16069999999996 0 1 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21SO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s9;s1;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20354.inp" -scrdir="/scratch/" chk=000074501.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 4 11 9 5 6 9 7 8 7 12 8 13 14 15 10 16 17 18 19 20 21 1.7823 1.8151 1.2472 1.3949 1.3948 1.4543 1.3948 1.3948 1.3949 1.0856 1.3949 1.0869 1.0871 1.0874 1.5249 1.0931 1.0931 1.0947 1.093 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 7 3 3 7 3 3 8 4 4 5 4 4 6 2 2 3 9 9 9 16 16 17 1 1 1 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 6 9 9 7 8 8 7 12 12 8 13 13 5 14 14 6 15 15 3 10 10 16 17 18 17 18 18 19 20 21 20 21 21 101.7302 120.0021 120.0028 119.995 119.9992 120.0008 120.0 119.9953 122.3957 117.6089 119.998 121.3689 118.6331 120.0026 121.263 118.733 120.002 121.0385 118.9595 121.4583 118.2713 120.2704 110.2483 110.244 109.0739 111.2528 107.9673 107.973 110.7675 110.3628 109.0904 109.4558 108.4677 108.6452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 4 6 6 9 9 5 5 9 9 5 5 6 6 1 1 8 8 1 1 7 7 3 3 12 12 3 3 13 13 2 2 2 3 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 4 4 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 8 19 20 21 7 12 7 12 8 13 8 13 2 10 2 10 5 14 5 14 6 15 6 15 4 14 4 14 4 15 4 15 16 17 18 16 17 18 -60.0028 119.9983 65.9102 -55.4703 -174.7661 0.0093 -179.8884 -179.9974 0.1049 -0.0052 -179.9943 -179.9985 0.0124 179.9782 0.0078 -0.0285 -179.9989 -179.9938 -0.4407 0.0052 179.5582 179.9979 -0.0161 -0.001 179.9849 -0.0093 -179.5736 179.8932 0.3289 0.001 -179.9852 179.9905 0.0042 -118.3825 118.3982 0.0057 61.5888 -61.6304 179.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3802 LenP2D= 13053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.77D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00435 0.01135 0.01348 0.01917 0.02022 0.02128 0.02131 0.02153 0.02154 0.02159 0.02254 0.02270 0.03435 0.06705 0.07302 0.09649 0.10244 0.11253 0.14480 0.15873 0.15912 0.16000 0.16025 0.16066 0.16088 0.16305 0.16402 0.20393 0.21786 0.22361 0.22982 0.24233 0.24667 0.25019 0.25874 0.26393 0.29876 0.33163 0.34135 0.34351 0.34400 0.34477 0.34493 0.34621 0.35093 0.35187 0.35421 0.35983 0.38141 0.42286 0.42908 0.45505 0.46048 0.46618 0.49330 0.83689 RFO step: Lambda=-1.80054022D-07. 1 2 3 0.00196230 0.00000341 0.00000000 0.00000216 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 3.44879 3.54574 2.39686 2.68249 2.69236 2.83179 2.67699 2.69045 2.66454 2.06983 2.64992 2.06940 2.06745 2.07072 2.88625 2.09018 2.09017 2.07968 2.08067 2.08069 2.08019 1.79548 2.06544 2.14476 2.07298 2.16833 2.02976 2.08510 2.11353 2.09922 2.07044 2.11190 2.06023 2.11106 2.09379 2.10988 2.07951 2.09661 2.09156 2.09501 2.10695 2.10048 2.07576 1.94002 1.93973 1.90049 1.87635 1.90341 1.90322 1.93358 1.93356 1.83596 1.93699 1.91045 1.91052 0.00084 -3.14138 1.08211 -1.07553 -3.13834 0.00021 3.14154 -3.14083 0.00051 -0.00032 -3.14158 3.14074 -0.00052 3.14121 -0.00030 0.00017 -3.14133 3.14059 -0.00077 -0.00035 3.14147 -3.14074 0.00101 0.00025 -3.14119 0.00012 3.14148 -3.14121 0.00015 0.00009 3.14152 3.14135 -0.00040 -2.10027 2.09377 -0.00304 1.04124 -1.04791 3.13847 0.00009 0.00000 -0.00007 -0.00004 -0.00005 0.00000 0.00000 -0.00010 -0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00007 0.00000 0.00001 -0.00006 0.00001 -0.00002 -0.00004 0.00010 0.00003 -0.00001 -0.00002 0.00000 -0.00007 0.00007 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00015 -0.00004 -0.00004 -0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00004 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 0.00027 -0.00003 0.00006 -0.00003 0.00021 -0.00025 0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00002 -0.00005 0.00008 -0.00004 -0.00002 0.00004 -0.00001 0.00001 -0.00010 0.00009 -0.00002 -0.00001 0.00013 0.00002 -0.00006 -0.00006 -0.00007 -0.00020 -0.00005 0.00018 0.00012 0.00000 0.00091 0.00014 -0.00108 -0.00112 -0.00100 -0.00012 -0.00029 0.00006 -0.00011 0.00021 0.00012 0.00005 -0.00005 -0.00003 -0.00025 0.00015 -0.00007 -0.00040 -0.00035 0.00040 0.00045 0.00042 0.00027 -0.00031 -0.00046 -0.00018 -0.00023 -0.00002 -0.00007 0.00000 0.00015 0.00010 0.00025 -0.00007 -0.00007 -0.00008 0.00015 0.00014 0.00014 0.00045 0.00006 -0.00005 -0.00002 -0.00008 0.00007 0.00001 -0.00021 -0.00010 0.00000 0.00000 -0.00001 -0.00010 -0.00006 -0.00030 0.00003 0.00005 -0.00018 0.00001 -0.00006 -0.00010 0.00018 0.00015 -0.00002 -0.00013 -0.00014 -0.00019 0.00033 -0.00006 -0.00017 0.00023 -0.00003 -0.00026 0.00029 -0.00019 -0.00007 0.00026 -0.00020 0.00003 0.00017 -0.00007 0.00020 -0.00014 0.00002 -0.00011 0.00032 -0.00026 0.00006 -0.00004 -0.00016 -0.00003 -0.00004 0.00019 0.00006 -0.00003 0.00245 0.00329 -0.00204 -0.00215 -0.00208 0.00000 -0.00001 -0.00019 -0.00021 -0.00014 -0.00022 0.00005 -0.00003 0.00056 0.00070 0.00036 0.00050 0.00039 0.00059 -0.00047 -0.00027 -0.00046 -0.00051 0.00034 0.00028 0.00030 0.00011 0.00032 0.00012 -0.00003 0.00003 0.00005 0.00010 -0.00076 -0.00037 -0.00046 -0.00090 -0.00051 -0.00060 0.00040 0.00020 -0.00009 -0.00006 -0.00010 0.00009 -0.00002 -0.00023 -0.00010 -0.00005 -0.00004 -0.00004 -0.00015 -0.00008 -0.00033 0.00001 0.00003 -0.00022 -0.00001 -0.00011 -0.00017 0.00045 0.00013 0.00003 -0.00016 0.00007 -0.00044 0.00037 -0.00002 -0.00016 0.00019 -0.00001 -0.00030 0.00031 -0.00024 0.00002 0.00022 -0.00023 0.00007 0.00015 -0.00006 0.00011 -0.00005 0.00000 -0.00012 0.00045 -0.00024 0.00000 -0.00010 -0.00023 -0.00022 -0.00009 0.00038 0.00018 -0.00003 0.00336 0.00342 -0.00312 -0.00328 -0.00307 -0.00012 -0.00030 -0.00014 -0.00032 0.00007 -0.00010 0.00009 -0.00008 0.00053 0.00045 0.00051 0.00043 -0.00001 0.00024 -0.00007 0.00017 -0.00003 -0.00024 0.00003 -0.00018 0.00012 -0.00012 0.00030 0.00006 -0.00003 0.00017 0.00015 0.00035 -0.00083 -0.00044 -0.00054 -0.00075 -0.00037 -0.00046 3.44919 3.54595 2.39677 2.68243 2.69227 2.83188 2.67697 2.69021 2.66444 2.06978 2.64987 2.06936 2.06729 2.07064 2.88592 2.09019 2.09020 2.07946 2.08066 2.08058 2.08002 1.79592 2.06557 2.14479 2.07283 2.16840 2.02932 2.08547 2.11350 2.09905 2.07063 2.11189 2.05993 2.11136 2.09355 2.10990 2.07973 2.09639 2.09163 2.09517 2.10689 2.10058 2.07571 1.94003 1.93961 1.90094 1.87611 1.90341 1.90312 1.93335 1.93333 1.83587 1.93737 1.91063 1.91049 0.00420 -3.13796 1.07899 -1.07880 -3.14141 0.00009 3.14124 -3.14097 0.00019 -0.00024 3.14150 3.14084 -0.00060 -3.14145 0.00015 0.00068 -3.14090 3.14058 -0.00053 -0.00043 -3.14154 -3.14077 0.00077 0.00028 -3.14136 0.00024 3.14136 -3.14092 0.00020 0.00006 -3.14149 3.14149 -0.00005 -2.10110 2.09333 -0.00358 1.04049 -1.04827 3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000029 0.007856 0.001963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.913887e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 4 11 9 5 6 9 7 8 7 12 8 13 14 15 10 16 17 18 19 20 21 1.825 1.8763 1.2684 1.4195 1.4247 1.4985 1.4166 1.4237 1.41 1.0953 1.4023 1.0951 1.094 1.0958 1.5273 1.1061 1.1061 1.1005 1.101 1.1011 1.1008 -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 = -0.0001|-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 = -0.0001|-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 4 5 5 6 1 1 7 3 3 7 3 3 8 4 4 5 4 4 6 2 2 3 9 9 9 16 16 17 1 1 1 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 6 9 9 7 8 8 7 12 12 8 13 13 5 14 14 6 15 15 3 10 10 16 17 18 17 18 18 19 20 21 20 21 21 102.8732 118.3411 122.8856 118.7733 124.2362 116.2966 119.4672 121.0963 120.2762 118.6275 121.003 118.0423 120.9547 119.9655 120.8875 119.1471 120.1269 119.8378 120.0353 120.7192 120.3484 118.9324 111.1552 111.1381 108.89 107.5068 109.0573 109.0464 110.7858 110.7848 105.1928 110.9815 109.4609 109.4647 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 4 4 4 6 6 9 9 5 5 9 9 5 5 6 6 1 1 8 8 1 1 7 7 3 3 12 12 3 3 13 13 2 2 2 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 4 4 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 10 7 8 19 20 21 7 12 7 12 8 13 8 13 2 10 2 10 5 14 5 14 6 15 6 15 4 14 4 14 4 15 4 15 16 17 18 16 17 0.0484 -179.9879 62.0001 -61.6231 -179.8135 0.012 179.9971 -179.9561 0.029 -0.0181 180.0005 179.9514 -0.03 -180.022 -0.0173 0.01 -179.9852 179.9423 -0.0442 -0.0203 -180.0067 -179.9512 0.0577 0.0143 -179.9768 0.0071 179.9938 -179.9783 0.0084 0.005 -180.0039 179.9859 -0.023 -120.3368 119.9642 -0.1742 59.6585 -60.0405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.16069999999996 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21SO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s9;s1;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.761290 0.000000 4.572006 2.358671 0.000000 1.782297 5.009056 2.789708 0.000000 4.058560 3.607744 1.394873 2.416014 0.000000 4.058527 2.806145 1.394839 2.415955 2.415987 0.000000 2.758281 4.772783 2.415955 1.394839 1.394898 2.789687 0.000000 2.758250 4.199817 2.415961 1.394775 2.789729 1.394901 2.415876 0.000000 6.026265 1.247160 1.454260 4.243968 2.467635 2.467509 3.746662 3.746597 0.000000 6.921446 2.383731 2.583752 5.182809 2.922451 3.860487 4.316696 4.999635 1.524873 0.000000 1.815115 7.471770 5.250934 2.790452 4.525456 4.977213 3.253647 3.857367 6.637671 7.340047 0.000000 4.885970 3.968137 2.178682 3.383019 1.085565 3.415217 2.127840 3.874610 2.725314 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74100 1.22741 0.97692 1.00851 1.07181 0.85289 1.79080 1.80643 1.80032 0.21205 0.20947 0.21074 0.60427 0.80545 0.72338 0.31653 0.76077 0.63923 1.13251 0.85918 0.97465 0.85973 1.26154 1.16867 0.94846 0.37246 0.29474 0.34750 1.17429 0.81386 0.75906 0.40249 0.92003 0.93187 0.79749 -0.10007 -0.25593 0.21239 1.17438 0.81397 0.74776 0.60944 0.87028 0.94724 0.78889 -0.01142 0.03983 0.24193 1.17435 0.81392 0.75403 0.55838 0.93373 0.94682 0.75030 0.03191 0.14945 0.23762 1.17437 0.81397 0.75731 0.53638 0.93494 0.95249 0.73634 0.09813 0.14318 0.20797 1.17435 0.81399 0.75357 0.50256 0.92991 0.93426 0.76926 0.00790 0.10577 0.22282 1.17437 0.81400 0.75484 0.52762 0.92886 0.94103 0.75831 -0.02257 0.15576 0.21904 1.17459 0.81381 0.79489 0.31653 0.92141 0.88665 0.67539 0.06979 0.06786 0.17194 1.17417 0.81424 0.72781 0.70903 0.93198 0.89452 0.92596 0.24958 0.17359 0.19785 1.17420 0.81438 0.72427 0.81077 0.94538 0.91456 0.87547 0.24056 0.20081 0.17792 0.52073 0.22449 0.51298 0.20163 0.51893 0.22906 0.51668 0.21844 0.51041 0.25441 0.51023 0.25324 0.50840 0.22590 0.51235 0.22767 0.50956 0.21658 0.50825 0.22373 2.1885 3.2087 -0.8837 3.9833 -77.6467 -67.2428 -74.0874 -4.3934 -7.0174 -0.2927 -4.6544 5.7495 -1.0951 -4.3934 -7.0174 -0.2927 -30.0679 -6.0710 -7.3470 -22.2463 43.6616 -18.0368 -30.3504 -1.1851 -0.0941 0.6284 -2916.7879 -461.1897 -163.7763 0.4442 -122.5102 34.7180 8.9118 -17.4908 3.7199 -593.8526 -522.4418 -113.5578 -13.2865 -2.5485 6.5178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.16069999999996 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21SO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s9;s1;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.856700 0.000000 4.673005 2.407517 0.000000 1.825020 5.092492 2.850744 0.000000 4.166808 3.703974 1.419510 2.447496 0.000000 4.091126 2.836656 1.424738 2.448973 2.442347 0.000000 2.871672 4.871252 2.463866 1.416602 1.410013 2.824486 0.000000 2.767652 4.238796 2.460569 1.423723 2.821295 1.402276 2.453166 0.000000 6.169283 1.268363 1.498517 4.348648 2.563300 2.516102 3.853561 3.815072 0.000000 7.091099 2.428805 2.606299 5.285583 3.011627 3.902576 4.421504 5.066622 1.527337 0.000000 1.876326 7.852144 5.476753 2.894329 4.511139 5.337884 3.110443 4.231207 6.931270 7.511392 0.000000 5.031472 4.061451 2.186886 3.431064 1.095307 3.442643 2.160490 3.916488 2.802843 2.647971 5.043487 0.000000 4.945344 2.478122 2.167036 3.448800 3.426388 1.095079 3.919378 2.178366 2.683391 4.202896 6.339960 4.338836 0.000000 3.058565 5.830423 3.445935 2.189729 2.165121 3.918410 1.094046 3.452601 4.726457 5.036026 2.601417 2.467655 5.013186 0.000000 2.860816 4.889669 3.451854 2.186353 3.917072 2.169176 3.446110 1.095777 4.684827 6.034076 4.609294 5.012256 2.514031 4.361449 0.000000 7.059066 3.161333 2.906464 5.311455 2.980738 4.245684 4.321437 5.271937 2.185296 1.106075 7.315260 2.431338 4.677410 4.802237 6.279295 0.000000 7.064428 3.159129 2.908879 5.316071 2.985846 4.247363 4.326937 5.274937 2.185077 1.106069 7.321560 2.437699 4.677578 4.808515 6.281788 1.784049 0.000000 8.113332 2.525048 3.512841 6.294486 4.092078 4.667373 5.501130 5.936400 2.152271 1.100519 8.600240 3.740364 4.750560 6.136239 6.834916 1.797066 1.796940 0.000000 2.489816 7.789930 5.411767 3.107070 4.347063 5.436052 3.032625 4.465660 6.807995 7.268785 1.101044 4.757073 6.466971 2.381842 4.963934 7.147546 6.923425 8.359007 0.000000 2.489808 7.784083 5.406053 3.103635 4.340436 5.431994 3.026469 4.462932 6.801632 7.261429 1.101052 4.749608 6.463297 2.374493 4.962859 6.910168 7.146420 8.350901 1.814604 0.000000 2.411414 8.876781 6.525109 3.832242 5.604514 6.276088 4.199121 5.070825 7.994797 8.608745 1.100792 6.141960 7.230250 3.691111 5.271965 8.408461 8.415647 9.695704 1.797676 1.797726 0.000000 2.8086985 0.4360928 0.3793321 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3781 LenP2D= 12907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.80D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -821.343559299881 -821.352945665339 -0.009386365458 -821.502013467438 -0.149067802099 -821.510011928591 -0.007998461153 -821.584493765637 -0.074481837046 -821.585274031867 -0.000780266230 -821.585463237062 -0.000189205195 -821.585529356566 -0.000066119504 -821.585531084914 -0.000001728348 -821.585624735462 -0.000093650548 -821.585624705985 0.000000029477 -821.585624832473 -0.000000126488 -821.585624939903 -0.000000107430 -821.585624949938 -0.000000010036 -821.585624951212 -0.000000001274 -821.585624951236 -0.000000000024 -821.585624951242 -0.000000000006 -821.585624951248 -0.000000000006 -821.585624951 18 8.191129429767e+02 -3.214245296852e+03 9.324954657222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.61031840e-01 1.26240639e+00 -3.47680658e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021129805 -0.022517563 0.024164768 -0.015078649 -0.028649858 -0.004957179 -0.004200068 0.006147231 0.000154084 0.002505424 0.004781586 -0.003749014 0.011369130 0.012676158 0.001787941 0.006629933 -0.015662892 0.000608109 -0.003035475 0.012852768 0.000848857 -0.003074333 -0.014121643 0.000181920 -0.020670156 0.016552522 -0.000232106 -0.000963623 -0.005356802 -0.000750551 0.001741287 0.014186963 -0.016216330 -0.005556278 0.003464697 0.000108997 -0.007242201 -0.001087084 -0.001095204 0.005196452 0.003065930 0.001589107 0.005148245 -0.002939071 -0.000619149 0.003679339 0.008455114 -0.002175039 0.002999333 0.007660713 0.004815710 -0.003414152 -0.002764276 -0.000650063 -0.000646517 0.006293106 -0.000992739 -0.001648958 -0.001072619 -0.005260055 0.005131461 -0.001964980 0.002437936 0.028649858 0.009220088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.598925322270 -821.598964507886 -0.000039185616 -821.598964746991 -0.000000239105 -821.598964898428 -0.000000151437 -821.598965028014 -0.000000129586 -821.598965043487 -0.000000015473 -821.598965044051 -0.000000000564 -821.598965044240 -0.000000000188 -821.598965044251 -0.000000000012 -821.598965044245 0.000000000007 -821.598965044 10 8.183673718717e+02 -3.189999430659e+03 9.208098298038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 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 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 -88.105767 -18.747810 -9.986964 -9.956758 -9.937825 -9.926179 -9.923991 -9.921162 -9.920692 -9.917234 -9.898411 -7.706875 -5.730267 -5.724808 -5.716189 -0.941796 -0.799931 -0.745226 -0.699818 -0.689395 -0.664986 -0.612512 -0.563994 -0.549389 -0.505485 -0.450061 -0.429186 -0.413512 -0.410497 -0.401716 -0.395828 -0.391750 -0.378037 -0.361875 -0.346978 -0.346085 -0.329817 -0.312581 -0.311968 -0.296064 -0.262594 -0.241944 -0.198985 -0.198156 -0.092194 -0.051588 -0.009996 -0.007454 0.018083 0.082016 0.088037 0.098211 0.107835 0.130813 0.135791 0.140365 0.147264 0.150705 0.159106 0.173071 0.186859 0.195676 0.200643 0.231140 0.232375 0.241258 0.250081 0.257306 0.262509 0.276723 0.294809 0.311867 0.318781 0.328742 0.330402 0.346077 0.359834 0.375283 0.382848 0.391866 0.395931 0.401738 0.405435 0.415443 0.432310 0.440075 0.447164 0.490550 0.490619 0.506275 0.512288 0.594373 0.595392 0.597256 0.622553 0.627838 0.666884 0.700394 0.710753 0.760469 0.763490 0.821374 0.838214 0.866763 0.891471 0.901242 0.929318 0.965703 0.993754 1.009492 1.042335 1.043184 1.061064 1.064005 1.080530 1.108734 1.128246 1.201655 1.265344 1.308428 1.349666 1.450183 1.657659 5.108839 5.128132 5.220737 7.424291 22.277844 22.493420 22.525990 22.556253 22.582205 22.612821 22.655820 22.713277 22.770367 41.544093 191.677760 121.096129 29.117347 15.957036 15.955894 15.956466 15.954259 15.954433 15.954004 15.954855 15.954527 15.954732 18.392641 17.452366 17.461073 17.473024 2.617048 1.552718 1.799638 1.583291 1.673416 1.489695 1.725443 1.526275 1.759198 1.298705 1.499750 1.365289 1.180443 1.528624 0.983698 1.020940 1.192687 1.233794 1.632392 0.988534 1.723352 1.547408 1.530474 1.558115 1.846437 1.475778 1.158328 1.755703 2.347725 1.801571 1.386362 1.911232 1.771898 2.255226 1.243931 1.184621 1.776017 1.136804 1.101251 1.207616 1.115698 1.002962 1.377529 1.268180 1.118058 1.225186 1.319265 1.538711 1.234129 1.193481 1.437622 1.160637 1.595231 1.665372 1.333773 1.289140 1.904556 1.383076 1.517672 1.397712 1.969363 1.737083 1.880289 1.910186 1.826089 1.564020 1.807475 1.536076 2.050327 2.172011 2.355810 1.462153 2.538527 1.791343 2.621592 2.501078 2.087944 2.644767 3.326555 2.208333 3.183428 2.098995 2.446554 2.139926 2.670406 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74105 1.22733 0.97799 1.00768 1.08279 0.85466 1.79016 1.79438 1.81060 0.21205 0.21149 0.20932 0.59573 0.64899 0.85096 0.34275 0.48825 0.92863 1.13255 0.85915 0.97643 0.86774 1.25129 1.15616 0.95446 0.37626 0.30114 0.35709 1.17436 0.81395 0.75305 0.45721 0.89870 0.91388 0.79491 -0.09785 -0.24223 0.22651 1.17448 0.81397 0.74820 0.65580 0.84317 0.93886 0.77626 -0.00761 0.00950 0.25750 1.17440 0.81394 0.75163 0.58661 0.92110 0.93897 0.74512 0.04067 0.15104 0.24066 1.17441 0.81400 0.75718 0.55198 0.93036 0.94139 0.72851 0.09232 0.14064 0.21357 1.17434 0.81405 0.74775 0.53599 0.92128 0.91679 0.78849 -0.04427 0.06067 0.25042 1.17437 0.81409 0.75142 0.53644 0.91562 0.92634 0.77671 -0.02094 0.12253 0.23008 1.17466 0.81386 0.79325 0.34184 0.90371 0.88085 0.66542 0.06778 0.05836 0.17850 1.17420 0.81427 0.72617 0.71768 0.93211 0.88577 0.91876 0.25039 0.16913 0.20128 1.17426 0.81437 0.72426 0.81844 0.92448 0.82109 0.95311 0.24555 0.14443 0.24317 0.51705 0.24162 0.50894 0.21102 0.51675 0.24364 0.51353 0.24044 0.50514 0.25903 0.50509 0.25886 0.50579 0.23325 0.50669 0.22551 0.50670 0.22570 0.50510 0.22858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O C C C C C C C C C H H H H H H H H H H 0.225167 -0.232264 0.307505 -0.210126 -0.364130 -0.344367 -0.165513 -0.226665 0.121775 -0.789771 -0.863164 0.241331 0.280033 0.239612 0.246029 0.235832 0.236049 0.260955 0.267798 0.267597 0.266315 0.00000 1.30930544e+00 1.50582378e+00 -2.68838049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3279 3.8274 -0.6833 5.1177 -74.0824 -66.9727 -75.5167 -2.3848 -0.2162 -1.0621 -1.8917 5.2179 -3.3261 -2.3848 -0.2162 -1.0621 3.0209 11.8239 26.9204 -19.3812 62.4054 -5.1303 -29.5288 9.1019 8.5810 -5.7030 -2977.0986 -536.0583 -128.8284 51.0927 111.6624 53.6946 14.0672 133.5519 16.2771 -621.5479 -544.2155 -119.7309 2.2979 45.6967 26.5072 0 -821.598965 5.262E-9 4.801E-5 -1.4064613,3.8793579,-2.4728966,-1.7730228,-0.1607727,-0.7896493 C01 [X(C9H10O1S1)] 1.3093054 1.5058238 -0.268838 @ 0.000058429 0.000006387 -0.000023795 0.000053423 0.000048014 -0.000001651 0.000073124 -0.000016386 -0.000014709 -0.000244332 -0.000044810 0.000030108 0.000015180 -0.000018643 0.000013717 -0.000006828 0.000020036 -0.000014629 0.000026775 0.000084658 -0.000004074 0.000116966 0.000012766 0.000001123 -0.000082334 0.000013242 0.000020448 -0.000034596 -0.000121321 -0.000010121 0.000071852 0.000045528 -0.000007528 -0.000016324 -0.000018361 -0.000004205 -0.000015524 0.000024627 0.000002616 -0.000024493 -0.000048574 0.000002292 -0.000009359 0.000020787 -0.000012430 0.000004908 0.000009811 0.000009242 0.000002070 0.000003131 0.000006685 0.000052499 0.000031082 -0.000001444 -0.000013234 -0.000020012 0.000019264 0.000016099 -0.000036386 0.000000701 -0.000044301 0.000004422 -0.000011610 156.16069999999996 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21SO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s9;s1;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000074501 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.16069999999996 0 1 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21SO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s9;s1;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15933.inp" -scrdir="/scratch/" chk=000074501-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 000074501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000307 0.000065 0.011238 0.002856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.152493e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 629.2232758719 138 316 138 44 44 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 21 21 21 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 0 156.16069999999996 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21SO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s9;s1;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.856699 0.000000 4.673004 2.407517 0.000000 1.825020 5.092491 2.850744 0.000000 4.166808 3.703974 1.419510 2.447497 0.000000 4.091125 2.836656 1.424738 2.448973 2.442348 0.000000 2.871671 4.871252 2.463866 1.416602 1.410013 2.824486 0.000000 2.767652 4.238796 2.460569 1.423722 2.821295 1.402275 2.453166 0.000000 6.169282 1.268363 1.498517 4.348647 2.563299 2.516102 3.853560 3.815072 0.000000 7.091099 2.428804 2.606299 5.285583 3.011627 3.902577 4.421504 5.066622 1.527338 0.000000 1.876326 7.852144 5.476753 2.894329 4.511139 5.337883 3.110443 4.231207 6.931270 7.511392 0.000000 5.031472 4.061450 2.186885 3.431064 1.095307 3.442643 2.160490 3.916488 2.802843 2.647971 5.043488 0.000000 4.945344 2.478122 2.167037 3.448800 3.426389 1.095079 3.919379 2.178366 2.683391 4.202896 6.339961 4.338836 0.000000 3.058565 5.830423 3.445935 2.189730 2.165121 3.918410 1.094046 3.452602 4.726457 5.036027 2.601417 2.467655 5.013187 0.000000 2.860816 4.889669 3.451854 2.186353 3.917072 2.169176 3.446110 1.095777 4.684827 6.034077 4.609294 5.012256 2.514032 4.361449 0.000000 7.059066 3.161332 2.906464 5.311455 2.980738 4.245684 4.321437 5.271937 2.185296 1.106074 7.315260 2.431338 4.677410 4.802238 6.279296 0.000000 7.064429 3.159128 2.908879 5.316071 2.985846 4.247364 4.326937 5.274937 2.185077 1.106070 7.321561 2.437699 4.677579 4.808515 6.281788 1.784049 0.000000 8.113332 2.525048 3.512841 6.294486 4.092077 4.667374 5.501130 5.936399 2.152271 1.100519 8.600240 3.740363 4.750561 6.136239 6.834916 1.797065 1.796939 0.000000 2.489816 7.789930 5.411767 3.107070 4.347063 5.436052 3.032625 4.465660 6.807995 7.268785 1.101043 4.757074 6.466972 2.381842 4.963933 7.147547 6.923426 8.359007 0.000000 2.489807 7.784083 5.406053 3.103635 4.340436 5.431994 3.026469 4.462932 6.801632 7.261429 1.101053 4.749608 6.463297 2.374493 4.962859 6.910168 7.146421 8.350900 1.814604 0.000000 2.411413 8.876781 6.525109 3.832242 5.604513 6.276087 4.199120 5.070825 7.994797 8.608745 1.100791 6.141960 7.230250 3.691110 5.271964 8.408461 8.415647 9.695703 1.797675 1.797725 0.000000 C9H10OS 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 0 156.16069999999996 AuxInfo=1/0/N:10,11,5,6,7,8,9,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21SO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1;s3;s3;s4s5;s4s6;s2s3;s9;s1;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8086986 0.4360929 0.3793321 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= 4095 NPrTT= 20360 LenC2= 3781 LenP2D= 12907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.80D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -821.331962137643 -820.668618215382 0.663343922261 -821.261513516960 -0.592895301578 -821.551400874597 -0.289887357637 -821.582797976815 -0.031397102219 -821.594791564749 -0.011993587934 -821.598577159998 -0.003785595249 -821.598887170997 -0.000310010999 -821.598929910371 -0.000042739374 -821.598934404149 -0.000004493779 -821.598936141611 -0.000001737461 -821.598976527401 -0.000040385790 -821.598976605680 -0.000000078279 -821.598976541098 0.000000064582 -821.598976723374 -0.000000182275 -821.598976739126 -0.000000015752 -821.598976739810 -0.000000000684 -821.598976739883 -0.000000000073 -821.598976739883 0.000000000000 -821.598976739885 -0.000000000002 -821.598976740 20 8.183673534463e+02 -3.189999504466e+03 9.208098984076e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 6.35D+02 2.16D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.67D+02 2.79D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 9.84D-01 1.23D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 3.14D-04 2.35D-03. 43 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 4.77D-08 4.26D-05. 7 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 4.43D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.05D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 304 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.033 5.379 115.517 -0.008 0.013 54.720 403.035 24.728 243.905 -0.021 0.044 82.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT643.300S Tue Jun 6 15:58:08 2017 -88.10576 -18.74781 -9.98697 -9.95676 -9.93782 -9.92618 -9.92399 -9.92116 -9.92069 -9.91723 -9.89841 -7.70687 -5.73026 -5.72480 -5.71619 -0.94180 -0.79993 -0.74522 -0.69982 -0.68940 -0.66499 -0.61251 -0.56399 -0.54939 -0.50549 -0.45006 -0.42919 -0.41351 -0.41050 -0.40171 -0.39583 -0.39175 -0.37804 -0.36188 -0.34698 -0.34608 -0.32982 -0.31258 -0.31197 -0.29606 -0.26259 -0.24194 -0.19898 -0.19816 -0.09219 -0.05158 -0.00999 -0.00745 0.01809 0.08202 0.08804 0.09821 0.10784 0.13082 0.13579 0.14036 0.14726 0.15071 0.15911 0.17307 0.18686 0.19567 0.20065 0.23114 0.23238 0.24127 0.25008 0.25733 0.26252 0.27672 0.29483 0.31187 0.31883 0.32875 0.33043 0.34608 0.35986 0.37528 0.38286 0.39189 0.39593 0.40175 0.40547 0.41543 0.43231 0.44008 0.44717 0.49055 0.49062 0.50629 0.51230 0.59437 0.59534 0.59726 0.62253 0.62784 0.66689 0.70040 0.71077 0.76050 0.76346 0.82135 0.83822 0.86676 0.89147 0.90125 0.92932 0.96570 0.99382 1.00947 1.04233 1.04313 1.06106 1.06402 1.08054 1.10873 1.12828 1.20165 1.26535 1.30844 1.34968 1.45019 1.65765 5.10885 5.12814 5.22075 7.42430 22.27784 22.49342 22.52599 22.55625 22.58220 22.61281 22.65582 22.71328 22.77037 41.54410 191.67777 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 S O C C C C C C C C C H H H H H H H H H H 0.225062 -0.232287 0.307496 -0.210055 -0.364064 -0.344347 -0.165574 -0.226593 0.121804 -0.789811 -0.863136 0.241301 0.280024 0.239600 0.246026 0.235838 0.236055 0.260962 0.267795 0.267596 0.266308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C C C C C C C 0.225062 -0.232287 0.307496 -0.210055 -0.122763 -0.064324 0.074026 0.019432 0.121804 -0.056956 -0.061437 0.00000 1.27478590e+00 1.55845345e+00 8.00380440e-04 2.05033296e+02 5.37901070e+00 1.15517335e+02 -7.71095928e-03 1.34231474e-02 5.47196098e+01 -7.8621 -1.8648 -0.0030 -0.0023 -0.0011 11.3602 50.8074 68.9441 86.1072 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 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 50.7180 68.9363 86.0803 138.5754 149.8105 212.1742 217.0687 257.3871 279.3055 350.4740 405.0363 424.9342 465.5302 507.3757 587.8382 598.9934 625.7680 672.0351 727.8027 745.4316 821.7460 849.5663 942.9507 954.5627 968.3774 989.0598 994.3612 1003.5380 1025.9105 1061.2052 1084.1280 1123.9927 1195.2459 1279.0312 1299.6554 1349.4296 1358.9457 1369.4999 1414.2524 1448.0611 1455.5761 1462.1254 1462.5436 1480.0240 1551.8367 1588.4441 1609.0258 2984.9183 3009.4617 3069.6883 3123.8646 3127.6633 3135.2590 3135.6253 3139.8509 3160.5754 3164.2187 3.7773 3.3671 7.6874 4.0030 1.0316 1.2667 3.9220 3.0244 5.5893 5.3149 2.8732 3.6230 3.2259 6.6821 2.4265 4.3275 7.1136 7.2754 3.6135 6.0493 1.3775 1.3409 2.1799 1.3499 1.1820 1.4369 1.3557 2.6661 1.8197 4.1242 2.2736 1.3437 1.1510 3.5787 1.2801 1.3121 2.0806 1.5222 4.1853 1.1039 1.0519 1.0772 1.0502 2.2583 6.3678 7.1394 6.6070 1.0373 1.0291 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