Gaussian 09 GINC-KIMIK2102 CBGUSER 000004649 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9772.inp" -scrdir="/scratch/" chk=000004649.chk nprocshared=8 mem=21GB #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 000004649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 6 17 11 18 11 7 15 16 6 9 11 8 8 10 12 10 13 14 1.363 0.9702 1.3605 0.981 1.234 1.4104 1.0113 1.0114 1.395 1.3948 1.4566 1.395 1.3949 1.3949 1.0876 1.3948 1.0868 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 7 7 15 6 6 9 1 1 5 4 4 8 6 6 7 5 5 10 7 7 9 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 18 15 16 16 9 11 11 5 8 8 8 10 10 7 12 12 10 13 13 9 14 14 3 5 5 110.6947 111.8421 120.0398 120.039 119.9211 120.0053 120.834 119.1607 120.8453 119.158 119.9968 120.0047 119.9969 119.9985 119.9937 119.6793 120.327 119.9977 121.7342 118.2633 120.0081 120.6693 119.3224 122.2748 112.3877 125.3374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 15 15 16 16 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 4 4 10 10 4 4 8 8 5 5 13 13 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 6 6 11 11 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 8 3 5 8 10 8 10 1 8 1 8 10 13 10 13 2 3 2 3 7 12 7 12 6 12 6 12 9 14 9 14 7 14 7 14 -3.1602 176.7862 -0.0391 -179.9901 -179.9515 0.0532 -0.0369 179.9678 179.9468 0.0008 -0.1202 179.9338 -0.0009 179.1902 -179.935 -0.7439 150.0149 -29.9343 -30.0516 149.9992 -179.9469 0.0433 0.0 179.9902 -179.9962 0.0137 -0.0009 -179.991 179.9961 0.1716 0.0008 -179.8238 0.0 179.827 -179.2189 0.6081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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= 16905 LenC2= 3071 LenP2D= 11131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.00D-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 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01175 0.01555 0.01557 0.01888 0.01988 0.02095 0.02150 0.02155 0.02156 0.02159 0.02162 0.02183 0.02337 0.03693 0.07331 0.14890 0.15909 0.15975 0.16000 0.16003 0.16117 0.18192 0.21781 0.22514 0.23703 0.24109 0.24814 0.24987 0.27985 0.31014 0.35095 0.35150 0.35167 0.36775 0.41698 0.42217 0.42884 0.44812 0.45729 0.45747 0.46038 0.46544 0.47705 0.50649 0.51371 0.57734 0.73186 0.81502 RFO step: Lambda=-2.14131875D-06. 1 2 3 0.00126056 0.00000127 0.00000000 0.00000108 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60698 1.93207 2.63730 1.87899 2.42595 2.62175 1.92032 1.92067 2.72864 2.69460 2.73969 2.65952 2.68193 2.71684 2.06830 2.63471 2.06742 2.07070 1.88464 1.89010 2.10863 2.11102 2.06353 2.06789 2.06857 2.14673 2.12117 2.06145 2.10056 2.10382 2.08988 2.08949 2.09863 2.06561 2.11894 2.11798 2.06296 2.10225 2.09182 2.08873 2.10263 2.09015 2.02027 2.17277 0.00039 3.14018 0.00201 -3.13974 3.14021 -0.00052 -0.00090 3.14157 3.14009 0.00033 -0.00096 -3.14071 0.00045 3.14141 3.14148 -0.00076 3.14116 -0.00060 0.00014 3.14156 -3.14053 0.00113 -0.00071 3.14095 -3.14041 0.00112 0.00031 -3.14135 3.14119 -0.00134 0.00047 3.14111 -0.00085 -3.14149 3.14140 0.00075 -0.00014 0.00044 -0.00039 0.00007 0.00034 0.00005 -0.00001 -0.00002 0.00039 -0.00012 0.00011 0.00004 -0.00008 -0.00007 -0.00002 -0.00011 0.00000 -0.00003 0.00007 0.00015 0.00001 -0.00001 0.00000 -0.00008 0.00048 -0.00040 0.00035 -0.00023 -0.00012 0.00001 0.00000 -0.00001 0.00008 -0.00002 -0.00006 0.00010 -0.00005 -0.00005 0.00003 -0.00001 -0.00001 -0.00026 -0.00001 0.00027 0.00003 0.00010 -0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00007 -0.00001 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00006 -0.00006 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00019 0.00017 -0.00001 -0.00018 0.00004 -0.00001 -0.00001 -0.00007 -0.00008 -0.00011 -0.00009 -0.00011 -0.00011 -0.00004 -0.00010 -0.00003 -0.00004 -0.00017 0.00001 0.00005 0.00001 -0.00007 -0.00013 0.00024 -0.00011 -0.00002 -0.00007 0.00009 0.00006 0.00001 -0.00007 0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00006 -0.00006 0.00000 -0.00024 -0.00007 0.00031 -0.00047 0.00011 0.00027 -0.00002 0.00019 0.00006 0.00014 0.00001 0.00018 -0.00041 0.00024 -0.00035 0.00002 0.00014 -0.00003 0.00008 0.00077 0.00045 0.00082 0.00051 -0.00011 -0.00029 0.00046 0.00028 -0.00027 -0.00008 -0.00013 0.00005 -0.00012 0.00013 -0.00025 -0.00001 0.00030 0.00006 0.00019 -0.00006 -0.00065 0.00139 -0.00143 0.00006 0.00084 0.00006 0.00001 -0.00003 0.00058 -0.00014 0.00019 0.00027 -0.00001 0.00002 0.00001 0.00001 0.00005 -0.00001 0.00076 0.00080 -0.00012 -0.00011 0.00023 0.00039 0.00043 -0.00082 0.00074 -0.00009 -0.00065 -0.00010 -0.00008 0.00017 0.00024 -0.00003 -0.00021 0.00001 0.00008 -0.00009 -0.00016 0.00016 0.00000 -0.00001 0.00044 -0.00043 0.00183 0.00305 -0.00080 -0.00167 0.00043 -0.00024 0.00001 -0.00066 0.00197 0.00073 0.00166 0.00042 -0.00045 -0.00019 -0.00012 0.00013 0.00054 -0.00037 0.00022 -0.00069 -0.00190 -0.00140 -0.00070 -0.00019 -0.00029 -0.00081 0.00037 -0.00015 0.00057 0.00057 -0.00009 -0.00009 0.00014 0.00014 -0.00012 -0.00013 -0.00059 0.00119 -0.00126 0.00005 0.00066 0.00009 -0.00001 -0.00004 0.00051 -0.00022 0.00007 0.00018 -0.00012 -0.00009 -0.00002 -0.00009 0.00002 -0.00005 0.00059 0.00081 -0.00007 -0.00009 0.00016 0.00026 0.00067 -0.00092 0.00072 -0.00016 -0.00056 -0.00004 -0.00006 0.00010 0.00025 -0.00003 -0.00022 0.00006 0.00004 -0.00011 -0.00010 0.00011 0.00000 -0.00025 0.00037 -0.00012 0.00137 0.00317 -0.00053 -0.00169 0.00062 -0.00018 0.00015 -0.00065 0.00215 0.00032 0.00190 0.00006 -0.00042 -0.00006 -0.00016 0.00021 0.00131 0.00009 0.00104 -0.00018 -0.00201 -0.00168 -0.00023 0.00009 -0.00056 -0.00090 0.00024 -0.00009 0.00045 0.00070 -0.00034 -0.00010 0.00044 0.00019 0.00006 -0.00018 2.60639 1.93326 2.63604 1.87904 2.42661 2.62184 1.92031 1.92063 2.72915 2.69438 2.73977 2.65970 2.68182 2.71675 2.06828 2.63462 2.06744 2.07065 1.88524 1.89091 2.10856 2.11092 2.06370 2.06815 2.06923 2.14580 2.12190 2.06130 2.09999 2.10378 2.08982 2.08959 2.09889 2.06558 2.11872 2.11804 2.06300 2.10214 2.09171 2.08884 2.10263 2.08990 2.02064 2.17265 0.00175 -3.13984 0.00148 -3.14143 3.14082 -0.00070 -0.00074 3.14092 -3.14094 0.00065 0.00094 -3.14065 0.00003 3.14135 3.14132 -0.00055 -3.14072 -0.00051 0.00118 3.14139 3.14065 -0.00055 -0.00094 3.14104 -3.14097 0.00022 0.00055 -3.14144 -3.14154 -0.00064 0.00012 3.14102 -0.00041 -3.14130 3.14146 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000137 0.005892 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.963756e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 6 17 11 18 11 7 15 16 6 9 11 8 8 10 12 10 13 14 1.3796 1.0224 1.3956 0.9943 1.2838 1.3874 1.0162 1.0164 1.4439 1.4259 1.4498 1.4074 1.4192 1.4377 1.0945 1.3942 1.094 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 11 7 7 15 6 6 9 1 1 5 4 4 8 6 6 7 5 5 10 7 7 9 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 18 15 16 16 9 11 11 5 8 8 8 10 10 7 12 12 10 13 13 9 14 14 3 5 5 107.9822 108.2948 120.8158 120.9524 118.2318 118.4815 118.5201 122.9983 121.5343 118.1126 120.353 120.5397 119.7413 119.7189 120.2429 118.3505 121.4065 121.3512 118.1987 120.4501 119.8524 119.6756 120.472 119.7565 115.7529 124.4907 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003 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 17 17 18 18 15 15 16 16 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 4 4 10 10 4 4 8 8 5 5 13 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 6 6 11 11 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 5 8 3 5 8 10 8 10 1 8 1 8 10 13 10 13 2 3 2 3 7 12 7 12 6 12 6 12 9 14 9 14 7 14 7 0.0222 -180.0809 0.1151 -179.894 179.9205 -0.0296 -0.0514 179.9985 -180.0861 0.0192 -0.055 -179.9497 0.0259 179.9893 179.9933 -0.0433 -180.0248 -0.0344 0.0078 179.9983 180.0612 0.0649 -0.0406 179.9631 -179.9322 0.0639 0.0179 -179.9859 -180.0228 -0.0769 0.0267 179.9726 -0.0487 -179.9941 179.9887 -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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.089962 0.000000 2.755587 2.273070 0.000000 4.807815 6.291340 6.457320 0.000000 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0.00005 -0.00738 -0.00337 0.00116 0.00305 0.00354 0.00028 -0.02991 -0.00103 0.00021 0.00066 -0.00025 0.00003 0.00079 -0.00028 0.00038 -0.00027 -0.00022 0.00028 0.00097 -0.00013 -0.00269 0.01422 0.00021 -0.00296 0.01177 0.02179 -0.01371 -0.00155 0.07997 0.06469 0.01114 -0.04478 -0.05391 0.05298 0.01932 -0.01508 0.01443 0.00993 -0.02072 0.04740 0.03948 -0.00962 0.07003 0.03072 0.01184 -0.02770 0.01992 0.00292 0.03962 -0.01407 -0.09192 0.07566 -0.03956 -0.82730 -0.08360 -0.81480 -0.20661 -0.20189 0.15806 -0.09777 -0.71203 -0.78441 0.20981 0.34157 -0.05987 -0.00053 -0.72743 -0.00635 -0.92880 0.27965 0.14482 0.45659 0.09926 -0.18886 0.15674 0.29952 -0.11129 0.09401 0.58513 0.50066 -0.27318 -0.14597 0.28160 0.01792 0.06766 0.04203 -0.07361 0.30270 -0.34650 -0.17766 0.32741 -0.44339 0.10381 0.32223 -0.52081 -0.01157 0.03416 -0.16036 -0.19151 -0.40883 0.44573 -0.55251 0.02492 -0.21514 0.42223 0.55492 -0.29352 1.03120 2.08215 -2.01281 -0.40088 -0.52265 0.45105 -0.50731 0.13210 0.30132 -0.02924 0.29405 0.01831 0.14911 0.37432 -0.02772 -0.00506 0.02983 0.02925 0.03153 -0.01433 -0.01846 -0.00071 -0.01236 -0.02419 0.01976 0.00034 -0.00001 -0.00004 0.00002 0.00027 0.00007 0.00002 -0.00008 -0.00003 0.00011 -0.00001 0.09026 -0.02987 -0.08695 -0.00321 -0.02687 -0.06666 0.01303 0.14379 -0.07079 0.11032 -0.08077 0.00492 -0.07035 0.05162 -0.06358 0.01974 -0.05229 0.01180 -0.02492 0.06066 -0.03630 0.11913 0.00416 0.00673 0.00342 -0.02417 0.00322 0.00167 -0.01596 -0.00254 0.01184 -0.05349 0.18357 0.00379 0.03307 0.01004 0.04459 0.00992 0.04209 -0.04638 -0.04478 0.00177 -0.05251 0.04159 0.00276 0.03084 -0.03328 -0.06127 -0.06174 0.01303 -0.02402 -0.00266 0.02183 -0.04250 0.02041 0.04023 0.03408 0.03085 -0.07918 -0.01382 -0.00443 -0.03305 0.03908 -0.06409 0.10475 -0.04002 -0.00117 -0.03249 -0.13282 0.07867 -0.20938 0.12172 0.05710 0.10648 -0.08270 0.04604 0.15775 -0.29463 -0.10876 -0.04461 0.16489 0.57927 0.20821 -0.17296 -0.00902 0.32165 0.23869 -0.54618 -0.29651 -0.22108 -0.22662 0.45661 -0.41353 -0.32782 0.09858 -0.30189 0.03777 0.00406 -0.04775 0.54718 0.43027 -0.02034 -0.00587 -0.00555 0.00508 0.00146 0.00510 0.00703 -0.00067 -0.00148 -0.02598 -0.00178 0.01250 0.00044 0.00000 0.00006 0.00017 -0.00144 0.00062 0.00034 0.00093 0.00160 0.00038 0.00043 0.00639 0.00201 0.00653 -0.00315 -0.01145 -0.02033 0.00611 0.06107 -0.03001 0.05666 -0.05188 0.00543 -0.04966 0.03834 -0.02987 0.00678 -0.03344 0.01332 -0.01962 0.04293 -0.02740 0.07993 0.00684 0.00733 0.00134 -0.03834 0.02801 -0.00174 -0.02620 -0.00534 0.05312 -0.27673 1.34527 0.01542 0.16978 0.10249 0.34806 0.21505 0.44932 -0.55434 -0.31698 -0.12090 -0.49963 0.23260 -0.20942 0.07118 -0.54569 -0.00312 -0.48819 0.12190 -0.33134 -0.07446 -0.25681 0.11496 0.23747 -0.25314 0.09282 -0.03254 -0.20189 -0.37493 0.05298 -0.25259 0.21572 -0.20335 0.27814 0.37971 -0.07337 -0.13530 -0.07668 0.22596 0.04646 -0.00067 0.03673 -0.02504 0.00688 -0.11309 0.17006 0.59971 0.23454 -0.21017 -0.63876 -1.31643 -0.62079 0.38068 0.03033 -0.68389 -0.04621 1.08729 0.25583 0.16584 -0.13701 -0.52337 -0.61304 -0.51655 0.27586 -0.26366 0.17484 -0.13054 -0.10432 -0.17482 -0.35127 0.05408 -0.03546 0.05955 -0.06398 -0.01921 -0.05733 -0.00764 -0.02502 -0.00973 -0.01244 0.00199 -0.00646 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13220 0.85954 0.94380 0.87989 1.06638 1.13625 1.29234 0.22097 0.36725 0.50917 1.13228 0.85945 0.95076 0.87187 1.07413 1.15879 1.24527 0.27102 0.36471 0.48139 1.13245 0.85926 0.96585 0.86067 1.22091 1.12710 1.06002 0.35603 0.32595 0.37410 1.15904 0.83141 0.81147 0.76007 0.94397 0.98628 1.22050 0.19890 0.21961 0.56917 1.17411 0.81401 0.74446 0.38712 0.88470 0.92841 0.88866 -0.04706 -0.12965 0.26187 1.17440 0.81386 0.77761 0.28476 0.93439 0.82930 0.79525 -0.01722 0.02322 0.17708 1.17444 0.81406 0.77486 0.27470 0.83156 0.96534 0.76963 -0.07902 -0.30204 0.17399 1.17418 0.81415 0.73934 0.52674 0.90728 0.92660 0.85409 0.20306 0.14395 0.27100 1.17438 0.81399 0.75646 0.53897 0.93555 0.94410 0.74018 0.03968 0.13223 0.22202 1.17424 0.81414 0.74163 0.52825 0.92426 0.91371 0.83090 0.16763 0.10082 0.26949 1.17452 0.81386 0.80456 0.19763 0.94178 0.79155 0.75684 0.15406 0.10824 0.15690 0.51329 0.23592 0.51615 0.22182 0.51853 0.25258 0.49693 0.19421 0.49681 0.19351 0.47789 0.14466 0.47793 0.13981 -2.7752 2.3824 -0.6758 3.7195 -42.5729 -62.4574 -67.8424 4.6833 -3.5403 2.4073 15.0513 -4.8331 -10.2182 4.6833 -3.5403 2.4073 -42.1014 14.5865 0.5103 -5.8960 21.6424 -14.0966 9.4377 -2.1431 2.3108 1.4741 -1145.0350 -580.0180 -87.5169 96.8719 -49.1888 -5.6141 2.8400 3.1313 -2.6246 -276.1189 -303.2147 -117.0967 9.2684 -2.0851 1.0672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.251761 0.000000 2.592003 2.318220 0.000000 4.827501 6.447771 6.477545 0.000000 2.464096 2.409936 2.420282 4.239197 0.000000 1.379553 3.730603 2.873900 3.719896 1.443935 0.000000 3.694964 5.093086 5.114889 1.387370 2.851896 2.450881 0.000000 2.390298 4.883596 4.280446 2.437210 2.473736 1.407355 1.419218 0.000000 3.741310 2.833392 3.715182 3.711976 1.425919 2.466151 2.450787 2.835360 0.000000 4.220222 4.227599 4.878278 2.443510 2.458827 2.840974 1.437690 2.470661 1.394231 0.000000 2.859359 1.395599 1.283759 5.688319 1.449783 2.487141 4.300949 3.781392 2.527222 3.800057 0.000000 2.589592 5.843011 4.919023 2.707129 3.455292 2.154411 2.197955 1.094498 3.929680 3.473720 4.640637 0.000000 4.625365 2.474189 4.025892 4.604416 2.168974 3.451447 3.448896 3.929255 1.094032 2.164907 2.744027 5.023453 0.000000 5.315802 4.879560 5.845738 2.680372 3.452624 3.936681 2.197170 3.460496 2.166583 1.095767 4.690895 4.380181 2.504354 0.000000 5.737600 6.858377 7.178307 1.016191 4.832836 4.544403 2.098070 3.361763 4.033169 2.647932 6.270503 3.720217 4.755588 2.449123 0.000000 4.946346 7.167831 6.912579 1.016376 4.847295 4.053184 2.099597 2.654542 4.543838 3.372843 6.271355 2.492620 5.503828 3.694773 1.744365 0.000000 1.022408 3.664811 1.676875 5.642859 2.463954 1.954320 4.404518 3.234600 3.878565 4.654138 2.296756 3.584374 4.580295 5.734156 6.494694 5.863214 0.000000 4.707605 0.994319 2.351057 7.389710 3.244435 4.434852 6.020675 5.688762 3.819245 5.212369 1.951298 6.585138 3.447934 5.873213 7.833595 8.072648 3.949356 0.000000 2.2479694 0.7668963 0.5718197 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. 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= 16905 LenC2= 3064 LenP2D= 11084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.37D-04 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= 121 121 121 121 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.478130925752 -550.492948538395 -0.014817612644 -550.643295680218 -0.150347141822 -550.617468535606 0.025827144612 -550.707047452221 -0.089578916615 -550.713837951283 -0.006790499063 -550.714171252806 -0.000333301523 -550.714258485098 -0.000087232292 -550.714267353991 -0.000008868893 -550.714269467451 -0.000002113459 -550.714269418001 0.000000049450 -550.714269633748 -0.000000215747 -550.714269656796 -0.000000023048 -550.714269663878 -0.000000007082 -550.714269664624 -0.000000000746 -550.714269664653 -0.000000000028 -550.714269664662 -0.000000000010 -550.714269665 17 5.488844573537e+02 -2.471766062992e+03 7.810302353844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083586. IVT= 66450 IEndB= 66450 NGot= 2818572288 MDV= 2788470714 LenX= 2788470714 LenY= 2788454897 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. -1.09186447e+00 9.37300817e-01 -2.65878894e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018463900 -0.024670149 -0.006121854 0.002225074 0.027516963 -0.010078289 0.034123140 -0.039570271 0.008940615 0.018801346 0.000170221 0.000051610 0.021761152 0.019196773 -0.000374723 -0.010754588 -0.008964622 0.003683446 -0.038716726 -0.007019348 -0.001119142 0.000574419 -0.017533931 -0.001546300 -0.019728355 0.012826397 -0.001471131 0.010333878 0.024514053 0.003070816 -0.031090968 0.012486557 -0.003331076 -0.000082933 -0.005185033 -0.000726945 0.005830691 0.001499981 -0.001081436 -0.004072406 0.004326000 0.000902632 -0.003374283 0.002012015 0.000260434 -0.003535512 -0.002175408 -0.000254938 0.025008510 0.001397827 0.006766530 0.011161461 -0.000828025 0.002429751 0.039570271 0.014446978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.735267699874 -550.735293337558 -0.000025637684 -550.735290488145 0.000002849413 -550.735294196040 -0.000003707894 -550.735294249657 -0.000000053617 -550.735294280397 -0.000000030740 -550.735294282794 -0.000000002397 -550.735294283229 -0.000000000435 -550.735294283237 -0.000000000008 -550.735294283238 -0.000000000001 -550.735294283 10 5.482074576650e+02 -2.455993549940e+03 7.735802368919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082337. IVT= 66450 IEndB= 66450 NGot= 2818572288 MDV= 2788470714 LenX= 2788470714 LenY= 2788454897 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. (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 -18.811021 -18.774738 -18.766889 -14.028198 -10.037037 -9.977738 -9.971257 -9.919480 -9.919163 -9.909126 -9.902820 -1.016649 -0.965172 -0.927941 -0.860241 -0.773577 -0.696577 -0.680469 -0.604998 -0.568170 -0.556126 -0.500916 -0.491357 -0.475543 -0.439299 -0.423237 -0.406143 -0.401238 -0.387772 -0.368341 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105.840905 105.845932 5.482074576650D+02 PT994.500S 2017-04-14T18:35:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.407787 -0.409676 -0.282335 -0.700409 0.093386 0.207341 0.602481 -0.560395 -0.297559 -0.465077 0.100068 0.250794 0.262028 0.228883 0.308862 0.309689 0.377446 0.382260 0.00000 -9.97774 -9.97126 -9.91948 -9.91916 -9.90913 -9.90282 -1.01665 -0.96517 -0.92794 -0.86024 -0.77358 -0.69658 -0.68047 -0.60500 -0.56817 -0.55613 -0.50092 -0.49136 -0.47554 -0.43930 -0.42324 -0.40614 -0.40124 -0.38777 -0.36834 -0.35987 -0.34059 -0.33522 -0.32270 -0.29844 -0.27420 -0.27007 -0.23707 -0.20317 -0.19249 -0.07818 -0.03222 0.01265 0.04003 0.04541 0.08536 0.09533 0.11577 0.11882 0.14251 0.15248 0.16236 0.18158 0.19097 0.21100 0.22878 0.24579 0.25464 0.26695 0.28324 0.29321 0.29745 0.33062 0.34044 0.34956 0.36497 0.37654 0.38106 0.38576 0.39059 0.40761 0.41799 0.42530 0.42831 0.43481 0.45408 0.47308 0.50364 0.50989 0.51380 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13229 0.85945 0.94655 0.89839 1.08383 1.11438 1.26240 0.25242 0.35788 0.50867 1.13234 0.85940 0.95213 0.89068 1.04252 1.12937 1.27888 0.26109 0.36894 0.51691 1.13249 0.85926 0.96270 0.88213 1.20803 1.09859 1.08066 0.40128 0.29770 0.42542 1.15904 0.83139 0.81341 0.75843 0.95443 0.98784 1.21121 0.18845 0.22802 0.55422 1.17418 0.81407 0.74061 0.43116 0.87491 0.90684 0.88381 -0.04644 -0.15573 0.28073 1.17449 0.81389 0.77669 0.33614 0.92481 0.82195 0.76873 -0.00925 0.00987 0.18479 1.17448 0.81410 0.77481 0.30293 0.83265 0.95580 0.75440 -0.07436 -0.28475 0.18048 1.17422 0.81418 0.73842 0.54296 0.89863 0.91679 0.85221 0.19949 0.13223 0.27696 1.17441 0.81401 0.75605 0.55726 0.93118 0.94025 0.72981 0.03240 0.14359 0.22121 1.17429 0.81418 0.74159 0.54028 0.91870 0.89788 0.82725 0.16016 0.08733 0.27546 1.17462 0.81389 0.80257 0.21909 0.92229 0.78344 0.74116 0.12663 0.07192 0.17968 0.50956 0.24227 0.51218 0.22218 0.51422 0.26310 0.49425 0.19132 0.49374 0.18962 0.44482 0.16961 0.47176 0.14272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.416249 -0.432268 -0.348255 -0.686443 0.095872 0.197906 0.569455 -0.546084 -0.300177 -0.437128 0.164705 0.248175 0.265637 0.222685 0.314432 0.316642 0.385571 0.385523 0.00000 -1.48796466e+00 9.74878140e-01 7.18765117e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7820 2.4779 0.1827 4.5252 -40.8474 -64.4683 -67.5945 4.5258 -0.3832 -0.0841 16.7893 -6.8315 -9.9578 4.5258 -0.3832 -0.0841 -52.2524 13.3074 6.2864 -12.1703 21.8405 4.0756 10.4286 -2.4071 3.3158 -1.6464 -1122.2199 -621.7930 -70.4583 102.4260 10.3364 -10.5792 -10.0564 20.0118 -10.8117 -302.8112 -306.9724 -120.7968 -3.1883 4.5061 0.1520 0 -550.7352943 4.207E-9 1.949E-4 12.4824709,-5.0790777,-7.4033932,3.3648383,-0.2848882,-0.0625579 C01 [X(C7H7N1O3)] -1.4879647 0.9748781 0.0718765 @ -0.000665314 -0.000037517 0.000057115 -0.000109193 -0.000484593 -0.000053098 0.000378166 -0.000144405 -0.000066657 -0.000057904 -0.000000722 -0.000029108 -0.000016533 0.000184742 0.000017761 0.000063113 -0.000344591 -0.000220426 0.000059939 -0.000055302 0.000124294 -0.000023958 0.000065251 0.000052312 0.000007950 -0.000110824 0.000052001 0.000071068 0.000002960 -0.000083418 -0.000246208 0.000797549 0.000056366 0.000001753 0.000024879 -0.000001468 -0.000003124 0.000000871 -0.000016527 0.000011840 -0.000029718 0.000019316 -0.000004069 -0.000017276 -0.000009563 0.000015611 0.000007005 -0.000000740 0.000440305 0.000060942 0.000064020 0.000076559 0.000080748 0.000037820 146.07979999999998 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000004649 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9790.inp" -scrdir="/scratch/" chk=000004649-Freq.chk nprocshared=8 mem=21GB #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 000004649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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| 0.000793 0.000195 0.003118 0.000978 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.888818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.4705641753 124 292 124 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 0 146.07979999999998 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.251761 0.000000 2.592002 2.318220 0.000000 4.827500 6.447771 6.477544 0.000000 2.464095 2.409936 2.420282 4.239197 0.000000 1.379553 3.730603 2.873899 3.719895 1.443934 0.000000 3.694964 5.093086 5.114889 1.387370 2.851897 2.450881 0.000000 2.390298 4.883596 4.280446 2.437210 2.473737 1.407355 1.419218 0.000000 3.741310 2.833392 3.715182 3.711976 1.425920 2.466151 2.450787 2.835361 0.000000 4.220221 4.227599 4.878278 2.443510 2.458827 2.840974 1.437691 2.470662 1.394231 0.000000 2.859360 1.395599 1.283759 5.688318 1.449783 2.487142 4.300949 3.781392 2.527222 3.800056 0.000000 2.589592 5.843012 4.919023 2.707129 3.455293 2.154411 2.197955 1.094498 3.929681 3.473720 4.640638 0.000000 4.625365 2.474189 4.025892 4.604416 2.168975 3.451447 3.448897 3.929255 1.094031 2.164907 2.744028 5.023454 0.000000 5.315802 4.879560 5.845738 2.680372 3.452625 3.936681 2.197171 3.460497 2.166583 1.095767 4.690895 4.380182 2.504354 0.000000 5.737599 6.858376 7.178306 1.016191 4.832836 4.544402 2.098070 3.361763 4.033168 2.647932 6.270503 3.720217 4.755588 2.449123 0.000000 4.946345 7.167830 6.912579 1.016377 4.847296 4.053184 2.099597 2.654542 4.543839 3.372843 6.271355 2.492619 5.503828 3.694773 1.744365 0.000000 1.022408 3.664811 1.676874 5.642858 2.463953 1.954320 4.404518 3.234600 3.878565 4.654138 2.296756 3.584374 4.580295 5.734157 6.494694 5.863213 0.000000 4.707605 0.994320 2.351057 7.389709 3.244435 4.434852 6.020675 5.688762 3.819245 5.212369 1.951298 6.585139 3.447934 5.873214 7.833595 8.072647 3.949356 0.000000 C7H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18OOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s1s5;s4;s6s7;s5;s7s9;s2s3s5;s8;s9;s10;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 2.2479692 0.7668964 0.5718198 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= 16905 LenC2= 3064 LenP2D= 11084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.37D-04 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.512003781246 -550.587926621790 -0.075922840544 -550.656492576848 -0.068565955057 -550.043528647764 0.612963929084 -550.670126110452 -0.626597462688 -550.733336924293 -0.063210813841 -550.734966157291 -0.001629232998 -550.735231081261 -0.000264923970 -550.735252340314 -0.000021259054 -550.735259587949 -0.000007247635 -550.735290713918 -0.000031125968 -550.735290479728 0.000000234190 -550.735290892711 -0.000000412983 -550.735290923521 -0.000000030810 -550.735290937057 -0.000000013537 -550.735290937365 -0.000000000308 -550.735290937475 -0.000000000110 -550.735290937476 0.000000000000 -550.735290937 18 5.482074578122e+02 -2.455993561842e+03 7.735802489167e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31082541. IVT= 66654 IEndB= 66654 NGot= 2818572288 MDV= 2788470510 LenX= 2788470510 LenY= 2788454693 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= 2818571980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31074484. 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= 6.08D+02 2.19D+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= 1.20D+02 2.28D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 8.76D-01 1.77D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 7.62D-04 3.91D-03. 44 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 1.11D-07 4.35D-05. 9 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 5.32D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 1.18D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 271 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.680 2.605 99.783 0.005 0.000 38.525 370.754 26.042 218.889 -0.018 -0.008 54.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT361.400S 2017-04-14T18:36:50.000+02:00 -18.81102 -18.77474 -18.76689 -14.02820 -10.03704 -9.97774 -9.97126 -9.91948 -9.91916 -9.90913 -9.90282 -1.01665 -0.96517 -0.92794 -0.86024 -0.77358 -0.69658 -0.68047 -0.60500 -0.56817 -0.55613 -0.50091 -0.49136 -0.47554 -0.43930 -0.42324 -0.40614 -0.40124 -0.38777 -0.36834 -0.35987 -0.34059 -0.33522 -0.32270 -0.29844 -0.27420 -0.27007 -0.23707 -0.20317 -0.19249 -0.07818 -0.03222 0.01265 0.04003 0.04541 0.08536 0.09533 0.11577 0.11882 0.14251 0.15248 0.16236 0.18158 0.19097 0.21101 0.22878 0.24579 0.25464 0.26695 0.28323 0.29320 0.29745 0.33062 0.34045 0.34956 0.36497 0.37654 0.38105 0.38576 0.39059 0.40761 0.41798 0.42529 0.42831 0.43481 0.45407 0.47308 0.50364 0.50988 0.51380 0.55069 0.59749 0.61295 0.62970 0.64855 0.66172 0.68386 0.71169 0.73335 0.75247 0.78027 0.78258 0.80866 0.83235 0.89186 0.91522 0.93491 0.96026 0.98677 0.98942 1.00436 1.04435 1.07064 1.08549 1.12200 1.15887 1.23493 1.30755 1.37619 1.44409 1.57970 1.71730 1.75630 22.23325 22.48177 22.55112 22.57067 22.66454 22.70212 22.76609 31.47303 41.46175 41.54187 41.54888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.416246 -0.432268 -0.348253 -0.686458 0.095853 0.197884 0.569467 -0.546078 -0.300138 -0.437129 0.164702 0.248175 0.265635 0.222681 0.314433 0.316643 0.385572 0.385525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.030674 -0.046744 -0.348253 -0.055382 0.095853 0.197884 0.569467 -0.297903 -0.034503 -0.214447 0.164702 0.00000 -1.48114819e+00 -9.87824372e-01 1.85773936e-03 1.64679703e+02 2.60526552e+00 9.97826679e+01 4.91330111e-03 -1.90369715e-04 3.85246056e+01 -9.4289 -8.0051 -0.0003 -0.0001 0.0004 10.2168 98.3891 118.1503 211.1011 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 98.3877 118.1492 211.1006 222.7321 270.0761 332.8633 351.7808 418.7859 423.9694 434.7367 454.0763 502.4772 558.5192 566.1741 579.8035 631.8849 678.0403 716.0163 735.6886 745.1812 809.6802 851.7102 862.0285 947.6524 964.0010 1014.7439 1044.5402 1129.3088 1181.9458 1200.6619 1231.6481 1312.9040 1347.9828 1406.9846 1414.0216 1468.1715 1507.1146 1569.7122 1594.7409 1646.7358 1665.3526 2993.2324 3136.2952 3156.8333 3171.3186 3535.0545 3559.6764 3699.7695 4.8496 10.7831 5.6863 5.2502 4.6371 4.2896 5.5727 1.0832 8.2727 1.3617 2.0703 5.1816 1.1824 5.5569 5.3932 5.3773 3.0193 4.7991 6.8703 3.0893 1.5978 1.6057 1.2201 2.7544 1.3347 4.4753 1.4915 1.4968 1.5597 2.0444 1.5875 1.9936 3.0175 2.4644 5.6266 4.0298 4.0138 4.5654 4.2836 1.2057 5.0761 1.0697 1.0889 1.0921 1.0959 1.0641 1.0452 1.1040 0.0277 0.0887 0.1493 0.1535 0.1993 0.2800 0.4063 0.1119 0.8761 0.1516 0.2515 0.7708 0.2173 1.0495 1.0682 1.2650 0.8178 1.4496 2.1908 1.0107 0.6172 0.6863 0.5342 1.4574 0.7308 2.7151 0.9588 1.1247 1.2838 1.7364 1.4189 2.0247 3.2305 2.8744 6.6283 5.1178 5.3715 6.6278 6.4187 1.9263 8.2946 5.6466 6.3107 6.4126 6.4941 7.8344 7.8033 8.9038 3.1827 1.0915 1.0212 3.0686 0.2507 10.8422 4.1572 67.0791 6.2821 220.2378 38.1685 4.5414 114.0130 49.5070 10.0518 3.9678 41.6253 6.3955 1.1215 0.5144 29.0123 197.6245 26.4451 25.0665 0.0838 208.4382 75.3940 185.5395 73.8216 64.0379 61.6256 111.2726 75.5193 176.9448 73.4504 212.4951 89.0571 142.9246 45.6600 108.1736 653.9978 263.2966 11.1764 6.6104 5.4617 72.5776 109.6298 25.8161 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.25 0.00 0.00 0.06 0.00 0.00 0.28 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.27 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 -0.37 0.00 0.00 -0.27 0.00 0.00 0.30 0.00 0.00 0.47 0.00 0.00 -0.08 0.00 0.00 0.39 0.00 0.00 -0.25 0.00 0.00 -0.38 0.00 0.00 0.59 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.29 0.00 0.00 0.09 0.00 0.00 0.21 0.00 0.00 0.35 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