Gaussian 09 GINC-KIMIK2121 CBGUSER 000008635 EM64L-G09RevD.01 17-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 142.09109999999998 0 1 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s1;s6;s7;s8;s9;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10553.inp" -scrdir="/scratch/" chk=000008635.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 000008635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 11 11 11 10 11 10 5 16 17 5 6 10 7 8 12 9 13 9 14 15 18 19 20 1.367 1.4317 1.2364 1.4129 1.0105 1.0116 1.3949 1.3949 1.4575 1.395 1.3949 1.0869 1.3948 1.0871 1.3949 1.0861 1.086 1.0941 1.094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 5 5 16 5 5 6 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 1 1 1 18 18 19 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 11 11 11 11 11 11 11 16 17 17 6 10 10 4 7 7 8 12 12 9 13 13 9 14 14 8 15 15 2 4 4 18 19 20 19 20 20 116.7364 120.8633 119.6876 119.4435 119.9932 121.3413 118.6654 120.8952 119.1097 119.9951 120.004 121.9103 118.0794 120.0095 120.7626 119.2278 120.0055 120.0241 119.9701 119.9927 120.0181 119.9892 124.2325 111.4478 124.3197 110.1636 110.1527 108.1455 110.6962 108.808 108.8133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 16 16 17 17 6 6 10 10 5 5 10 10 5 5 6 6 3 3 4 4 4 4 12 12 5 5 13 13 6 6 14 14 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 11 11 11 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 4 18 19 20 4 7 4 7 3 7 3 7 8 12 8 12 1 2 1 2 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 -0.0005 -179.9461 61.1444 -61.2539 179.9451 -0.7776 179.2007 -179.9126 0.0657 179.9749 -0.0033 -0.0186 -179.9967 -0.0007 179.0698 179.993 -0.9366 149.9362 -30.0093 -30.0573 149.9971 -179.9708 0.0319 0.0077 -179.9896 0.0001 179.7831 -179.1056 0.6774 -0.0083 -179.9458 179.9891 0.0516 0.0044 179.9419 -179.7787 0.1588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3408 LenP2D= 12163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.60D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00806 0.01269 0.01521 0.01821 0.01911 0.02028 0.02098 0.02133 0.02156 0.02156 0.02157 0.02157 0.02231 0.04564 0.06172 0.10134 0.10735 0.14088 0.15732 0.15921 0.16000 0.16000 0.16013 0.16027 0.16089 0.16228 0.21527 0.22204 0.23338 0.24577 0.24973 0.25021 0.29087 0.32300 0.34150 0.34353 0.34480 0.35045 0.35164 0.35259 0.35287 0.38161 0.40558 0.42408 0.43336 0.44859 0.45696 0.45812 0.46313 0.46482 0.47610 0.49790 0.67575 0.85311 RFO step: Lambda=-7.56373770D-07. 1 2 0.00095759 0.00000085 0.00000066 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.64483 2.79542 2.40446 2.60798 1.94056 1.92091 2.73070 2.69314 2.77909 2.70604 2.65008 2.06649 2.64846 2.07280 2.68895 2.06776 2.07173 2.08460 2.08460 2.07741 2.01396 2.05960 2.10055 2.12302 2.08490 2.09033 2.10795 2.11968 2.10048 2.06302 2.12004 2.05643 2.10671 2.11134 2.07390 2.09794 2.07747 2.10398 2.10173 2.10959 2.08206 2.09153 2.10870 1.97761 2.19688 1.92731 1.92766 1.82624 1.90251 1.93978 1.93979 0.00091 -3.13972 1.05372 -1.05194 -3.14080 -0.00198 3.13801 -3.14037 -0.00039 3.14058 0.00056 -0.00063 -3.14065 0.00012 3.14132 3.14132 -0.00067 3.14054 -0.00003 -0.00066 -3.14123 -3.14057 0.00087 -0.00053 3.14090 -0.00081 -3.14155 3.14118 0.00044 -0.00016 -3.14110 3.14159 0.00065 0.00084 -3.14141 3.14158 -0.00067 -0.00007 0.00003 -0.00001 0.00004 0.00009 0.00001 0.00023 -0.00008 0.00015 0.00003 -0.00010 -0.00004 -0.00017 -0.00001 -0.00007 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00015 0.00003 -0.00001 -0.00002 -0.00004 0.00016 -0.00013 0.00021 -0.00013 -0.00008 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00024 0.00016 0.00008 0.00002 -0.00001 0.00012 -0.00005 -0.00004 -0.00003 0.00000 -0.00004 -0.00003 0.00003 0.00001 0.00006 0.00011 -0.00003 0.00002 0.00005 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00005 0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00034 0.00043 -0.00009 0.00003 0.00007 -0.00002 0.00029 -0.00018 -0.00042 -0.00007 -0.00026 -0.00011 -0.00033 -0.00007 -0.00025 -0.00012 -0.00009 -0.00016 -0.00012 -0.00019 -0.00007 0.00005 0.00010 -0.00015 -0.00002 0.00018 -0.00016 0.00040 -0.00017 -0.00023 0.00007 -0.00019 0.00012 0.00013 -0.00008 -0.00004 -0.00001 0.00008 -0.00007 0.00006 -0.00005 -0.00001 -0.00046 0.00038 0.00007 -0.00003 -0.00028 0.00016 -0.00001 0.00010 0.00007 -0.00027 -0.00068 -0.00031 -0.00009 -0.00012 0.00075 0.00191 -0.00047 0.00070 0.00116 0.00002 0.00139 0.00025 -0.00014 0.00018 -0.00037 -0.00006 0.00029 -0.00014 0.00052 0.00009 -0.00117 -0.00109 -0.00004 0.00004 0.00027 -0.00030 -0.00005 -0.00062 0.00019 -0.00022 0.00010 -0.00031 -0.00030 0.00011 0.00027 0.00068 -0.00043 -0.00040 0.00005 0.00002 0.00005 0.00004 -0.00001 0.00002 0.00069 0.00010 0.00008 0.00002 0.00004 0.00004 0.00011 0.00005 0.00006 0.00013 0.00009 0.00014 0.00046 0.00010 -0.00010 0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00008 0.00005 -0.00006 0.00014 -0.00008 -0.00006 0.00004 0.00002 0.00004 -0.00016 0.00012 -0.00001 -0.00005 0.00005 -0.00015 0.00013 0.00002 0.00009 0.00014 0.00049 -0.00033 -0.00021 -0.00015 -0.00016 -0.00048 0.00035 0.00061 0.00042 0.00079 0.00116 -0.00056 -0.00019 0.00019 -0.00018 -0.00026 -0.00062 -0.00020 -0.00006 0.00025 0.00039 0.00025 -0.00009 -0.00020 -0.00054 -0.00010 0.00000 0.00025 0.00035 0.00049 0.00029 0.00035 0.00015 0.00004 -0.00012 -0.00006 -0.00022 -0.00041 -0.00026 -0.00021 -0.00005 -0.00009 0.00002 -0.00004 0.00006 0.00012 0.00002 0.00028 -0.00016 0.00027 0.00003 -0.00018 -0.00009 -0.00029 -0.00003 -0.00014 -0.00007 -0.00003 -0.00002 -0.00003 -0.00005 0.00039 0.00015 -0.00001 -0.00014 0.00002 0.00019 -0.00020 0.00043 -0.00025 -0.00018 0.00000 -0.00005 0.00004 0.00007 -0.00004 -0.00002 0.00003 -0.00009 0.00005 0.00006 -0.00010 0.00004 -0.00061 0.00052 0.00009 0.00005 -0.00014 0.00065 -0.00034 -0.00011 -0.00008 -0.00043 -0.00116 0.00003 0.00051 0.00031 0.00154 0.00307 -0.00103 0.00051 0.00134 -0.00016 0.00113 -0.00037 -0.00033 0.00011 -0.00012 0.00033 0.00055 -0.00023 0.00033 -0.00044 -0.00128 -0.00109 0.00021 0.00039 0.00077 -0.00001 0.00030 -0.00047 0.00023 -0.00034 0.00004 -0.00053 -0.00071 -0.00014 0.00006 0.00063 2.64474 2.79544 2.40442 2.60804 1.94068 1.92092 2.73098 2.69299 2.77937 2.70607 2.64991 2.06640 2.64817 2.07277 2.68881 2.06769 2.07170 2.08458 2.08457 2.07736 2.01435 2.05976 2.10055 2.12288 2.08492 2.09052 2.10774 2.12012 2.10023 2.06284 2.12004 2.05639 2.10676 2.11141 2.07385 2.09792 2.07751 2.10389 2.10178 2.10965 2.08196 2.09158 2.10809 1.97813 2.19697 1.92736 1.92752 1.82689 1.90217 1.93967 1.93971 0.00048 -3.14088 1.05376 -1.05143 -3.14049 -0.00044 3.14108 -3.14140 0.00012 -3.14127 0.00040 0.00050 -3.14102 -0.00022 3.14144 3.14120 -0.00033 3.14109 -0.00026 -0.00033 3.14151 3.14134 -0.00022 -0.00033 3.14130 -0.00005 -3.14156 3.14148 -0.00003 0.00007 -3.14144 -3.14156 0.00012 0.00013 -3.14156 -3.14155 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000071 0.003596 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.646026e-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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 11 11 11 10 11 10 5 16 17 5 6 10 7 8 12 9 13 9 14 15 18 19 20 1.3996 1.4793 1.2724 1.3801 1.0269 1.0165 1.445 1.4252 1.4706 1.432 1.4024 1.0935 1.4015 1.0969 1.4229 1.0942 1.0963 1.1031 1.1031 1.0993 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 5 5 16 5 5 6 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 1 1 2 1 1 1 18 18 19 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 11 11 11 11 11 11 11 16 17 17 6 10 10 4 7 7 8 12 12 9 13 13 9 14 14 8 15 15 2 4 4 18 19 20 19 20 20 115.3916 118.0066 120.3529 121.6403 119.4562 119.7673 120.7765 121.449 120.3485 118.2024 121.4693 117.8249 120.7058 120.9711 118.8255 120.2034 119.0305 120.5491 120.4203 120.8705 119.2934 119.8361 120.8194 113.3086 125.872 110.4264 110.4466 104.6356 109.0057 111.141 111.1417 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-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 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 11 11 10 10 10 16 16 17 17 6 6 10 10 5 5 10 10 5 5 6 6 3 3 4 4 4 4 12 12 5 5 13 13 6 6 14 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 11 11 11 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 4 18 19 20 4 7 4 7 3 7 3 7 8 12 8 12 1 2 1 2 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 0.0521 -179.8926 60.3739 -60.2718 -179.9545 -0.1132 179.7948 -179.9302 -0.0222 -180.0583 0.0318 -0.036 -179.9459 0.0067 179.9844 179.9842 -0.0381 179.9397 -0.0017 -0.0377 180.0209 180.0585 0.0497 -0.0306 179.9606 -0.0465 -179.9977 179.9764 0.0252 -0.0093 -179.9718 -180.0003 0.0372 0.048 -179.9897 -180.0007 -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 = 0.0001|-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 = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s1;s6;s7;s8;s9;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.302035 0.000000 4.130010 2.761133 0.000000 2.334549 2.384345 2.442541 0.000000 3.586126 2.941169 1.412857 1.394949 0.000000 2.705467 3.560779 3.714622 1.394921 2.416016 0.000000 4.705243 4.313931 2.420725 2.416121 1.395017 2.789672 0.000000 4.074101 4.757918 4.202520 2.416090 2.789779 1.394883 2.415829 0.000000 4.899892 5.060044 3.700329 2.789982 2.416156 2.416068 1.394786 1.394875 0.000000 1.367046 1.236449 2.878674 1.457471 2.486982 2.453675 3.760600 3.738596 4.247191 0.000000 1.431696 2.718829 5.076443 3.662847 4.813114 4.112858 6.034401 5.492079 6.317677 2.383192 0.000000 2.438867 3.849891 4.612699 2.174828 3.413424 1.086868 3.876025 2.134052 3.387619 2.692299 3.716042 0.000000 5.674045 5.023609 2.655390 3.406330 2.163106 3.876652 1.087050 3.395719 2.146574 4.646699 6.951700 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0.15765 -0.22294 -1.08294 -0.27747 0.19395 -0.23147 -0.34484 0.14317 -0.11951 0.00224 -0.00687 0.06221 -0.22113 -0.43250 -0.14864 -0.31624 -0.61636 -0.37424 0.30236 -1.47572 0.30391 -0.39538 -0.47206 0.26873 0.00050 -0.15515 -0.03761 -0.26044 -0.90866 1.99289 -0.54633 -0.69684 -0.20834 0.31118 -0.84539 0.24253 0.08190 -0.05672 0.30379 0.04936 -0.04336 0.08078 -0.09605 -0.02859 0.03080 0.00997 -0.03203 -0.01695 -0.00512 0.04562 0.01238 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 N 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 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 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 N 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 1.13230 0.85937 0.94757 0.87164 1.02206 1.18729 1.24699 0.17436 0.36043 0.44563 1.13246 0.85924 0.96782 0.85902 1.28126 1.08349 1.03914 0.40996 0.27106 0.37101 1.15904 0.83139 0.81166 0.76517 1.00259 0.94244 1.20676 0.23169 0.19734 0.55371 1.17415 0.81389 0.74954 0.39718 0.89015 0.93462 0.86242 -0.07622 -0.11121 0.23571 1.17440 0.81389 0.76889 0.32485 0.95144 0.84474 0.78030 -0.10257 -0.05046 0.16785 1.17437 0.81398 0.75641 0.53832 0.94702 0.93195 0.74445 0.07963 0.10107 0.22763 1.17427 0.81412 0.74704 0.50986 0.91079 0.93388 0.81552 0.07461 0.16036 0.26480 1.17432 0.81418 0.74973 0.50221 0.91634 0.93459 0.79270 -0.01526 0.14413 0.25458 1.17441 0.81411 0.76005 0.50216 0.94847 0.92235 0.74393 0.14260 -0.02867 0.23085 1.17452 0.81383 0.80311 0.21740 0.92363 0.80995 0.75833 0.06973 0.10328 0.15695 1.17428 0.81435 0.75110 0.65479 0.69514 0.98582 0.98602 0.05371 0.20072 0.19993 0.51682 0.22426 0.51871 0.25446 0.52022 0.24762 0.52061 0.24849 0.48568 0.16233 0.49949 0.20244 0.51452 0.24853 0.51433 0.24586 0.51615 0.24758 -0.0685 -0.0327 -0.9906 0.9935 -51.2537 -56.5928 -68.4211 6.4637 -1.5562 4.2413 7.5022 2.1631 -9.6652 6.4637 -1.5562 4.2413 11.2329 -16.2731 2.7881 -17.3810 13.1100 -9.2799 5.7467 0.8333 -4.5841 1.8506 -1376.6818 -536.6363 -103.7320 46.7364 -12.7948 15.6799 16.9142 3.2847 -6.4943 -348.1964 -297.4959 -138.2495 9.1517 -2.5821 0.9765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s1;s6;s7;s8;s9;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.324336 0.000000 4.286304 2.683667 0.000000 2.398008 2.444319 2.464488 0.000000 3.737363 2.942132 1.380084 1.445027 0.000000 2.754333 3.709848 3.749861 1.425150 2.478828 0.000000 4.865120 4.368972 2.439717 2.468696 1.431976 2.822669 0.000000 4.156152 4.905780 4.248521 2.466649 2.868518 1.402363 2.456711 0.000000 5.027028 5.158476 3.721576 2.837008 2.465828 2.434760 1.401503 1.422931 0.000000 1.399583 1.272386 2.896909 1.470632 2.522102 2.517675 3.818063 3.810040 4.307638 0.000000 1.479270 2.696814 5.206305 3.749970 4.953355 4.233505 6.202032 5.635059 6.478430 2.433645 0.000000 2.351770 3.976581 4.623001 2.163739 3.457515 1.093540 3.916035 2.174534 3.435224 2.704384 3.752631 0.000000 5.851156 5.048168 2.668062 3.461512 2.183647 3.919544 1.096879 3.450601 2.171192 4.700779 7.125600 5.012912 0.000000 4.786977 5.857785 5.342689 3.458317 3.962716 2.173430 3.446220 1.094210 2.190606 4.689797 6.237301 2.516921 4.351885 0.000000 6.094069 6.235951 4.598458 3.933312 3.453142 3.428809 2.160938 2.186061 1.096310 5.403943 7.555016 4.345417 2.489729 2.522420 0.000000 3.880268 1.885946 1.026898 2.636464 2.071259 4.049957 3.358008 4.823882 4.533571 2.499846 4.555476 4.745192 3.688963 5.903935 5.486382 0.000000 5.302363 3.619719 1.016499 3.385552 2.087030 4.563549 2.641714 4.835453 4.036032 3.913322 6.203533 5.509966 2.432100 5.913034 4.736889 1.784084 0.000000 2.131701 2.678562 5.235002 4.095086 5.154890 4.736259 6.456725 6.116084 6.852719 2.729171 1.103124 4.366038 7.314542 6.777665 7.933849 4.498504 6.191388 0.000000 2.131954 2.676751 5.235598 4.096059 5.155917 4.738073 6.458661 6.118395 6.855197 2.728738 1.103125 4.367639 7.316557 6.780275 7.936574 4.499337 6.192359 1.796206 0.000000 2.053905 3.765986 6.178577 4.451788 5.772922 4.625949 6.917817 5.988690 7.004973 3.313009 1.099320 3.909433 7.903220 6.421693 8.044027 5.594732 7.188517 1.816627 1.816635 0.000000 2.0653898 0.8057025 0.5817713 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3401 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.74D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.588131940813 -514.658232562184 -0.070100621371 -514.707897273910 -0.049664711726 -514.358144472055 0.349752801855 -514.772755439703 -0.414610967648 -514.802128551296 -0.029373111593 -514.803383974816 -0.001255423520 -514.803411535734 -0.000027560919 -514.803418099110 -0.000006563376 -514.803419548079 -0.000001448969 -514.803419553054 -0.000000004974 -514.803419619492 -0.000000066439 -514.803419657559 -0.000000038067 -514.803419666087 -0.000000008528 -514.803419666179 -0.000000000092 -514.803419666207 -0.000000000028 -514.803419666210 -0.000000000003 -514.803419666 17 5.129944832247e+02 -2.385573079853e+03 7.663355371924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 2818572288 MDV= 2784417859 LenX= 2784417859 LenY= 2784401034 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69476302e-02 -1.28469465e-02 -3.89725046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005999295 0.020260047 -0.007028797 0.025870744 -0.032532008 0.006997743 -0.011307832 0.016803068 -0.002772988 0.016847176 0.016803062 0.000129705 0.009869778 -0.055227084 -0.001458999 -0.009863543 0.016217850 0.000043393 -0.021027330 0.003786764 -0.001285731 0.000514610 0.017111971 0.002877735 -0.008587311 -0.006069229 -0.001742579 -0.022195584 0.009946969 -0.002247583 0.020315940 0.000603256 0.000848757 0.006819474 -0.000323567 -0.000839769 -0.002331816 -0.005964605 -0.000904312 -0.001695261 0.005756001 0.000932038 -0.006640310 0.000644758 -0.000416683 0.006642603 -0.000280634 0.005888313 -0.003045315 -0.002028271 -0.001031507 0.003752500 -0.006830541 -0.000658897 0.004499379 -0.004481460 0.005152633 -0.002438608 0.005803653 -0.002482474 0.055227084 0.012307099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -514.820144760185 -514.820165810146 -0.000021049961 -514.820163793561 0.000002016585 -514.820166206644 -0.000002413083 -514.820166276444 -0.000000069801 -514.820166289464 -0.000000013019 -514.820166290440 -0.000000000976 -514.820166290531 -0.000000000091 -514.820166290545 -0.000000000014 -514.820166290546 -0.000000000002 -514.820166291 10 5.123215292345e+02 -2.367514007040e+03 7.577634394328e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 2818572288 MDV= 2784417859 LenX= 2784417859 LenY= 2784401034 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= 8256 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 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 -18.801336 -18.755313 -14.004835 -10.023578 -9.961721 -9.947113 -9.916591 -9.911913 -9.906746 -9.904690 -9.897281 -1.001306 -0.922070 -0.844588 -0.764291 -0.701231 -0.662672 -0.647842 -0.574837 -0.551807 -0.515123 -0.479889 -0.463827 -0.452784 -0.418873 -0.415985 -0.407993 -0.385326 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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 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 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 N 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 1.13239 0.85930 0.94976 0.89439 0.99212 1.15708 1.26920 0.19523 0.36240 0.47752 1.13249 0.85923 0.96645 0.87371 1.26029 1.07635 1.04912 0.42442 0.26537 0.41488 1.15906 0.83133 0.81609 0.76750 1.02043 0.94891 1.18125 0.25058 0.17393 0.53461 1.17423 0.81397 0.74334 0.45956 0.86763 0.91490 0.86092 -0.07403 -0.11345 0.26230 1.17445 0.81394 0.76854 0.35169 0.94061 0.85026 0.75769 -0.10527 -0.05420 0.17671 1.17441 0.81400 0.75618 0.55891 0.94548 0.92616 0.72930 0.06239 0.11653 0.22647 1.17432 0.81416 0.74656 0.52384 0.89438 0.92865 0.81111 0.07642 0.14929 0.27329 1.17436 0.81421 0.74840 0.52083 0.90714 0.92755 0.78903 -0.00931 0.13058 0.26262 1.17445 0.81414 0.76055 0.51744 0.94199 0.91687 0.73224 0.13424 -0.03524 0.23818 1.17461 0.81386 0.80152 0.24410 0.90531 0.80211 0.74082 0.04861 0.07556 0.17846 1.17437 0.81432 0.75165 0.66938 0.67121 0.97836 0.97821 0.06125 0.19506 0.20510 0.51268 0.21967 0.51471 0.26684 0.51556 0.25543 0.51603 0.25953 0.46855 0.15732 0.49622 0.20319 0.51001 0.24984 0.50999 0.24976 0.51333 0.25618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.289372 -0.322316 -0.683705 0.090629 0.325580 -0.309834 -0.392016 -0.265408 -0.194859 0.215049 -0.498910 0.267644 0.218450 0.229012 0.224442 0.374135 0.300586 0.240148 0.240250 0.230496 0.00000 -1.92147932e-01 -1.25612242e-01 -4.74421492e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4884 -0.3193 -0.0121 0.5836 -51.3975 -56.7048 -68.2418 6.8095 -0.0907 0.2811 7.3838 2.0765 -9.4604 6.8095 -0.0907 0.2811 12.5640 -17.4385 12.1244 -21.4130 13.4785 3.6258 7.8375 -1.0509 3.3786 -1.6691 -1436.6334 -558.9431 -79.6980 45.9200 10.8500 20.7410 -3.4669 14.9348 -10.7968 -368.4348 -309.4476 -141.9988 -3.8904 6.8643 -4.9872 0 -514.8201663 2.79E-9 8.214E-5 5.4897041,1.5438523,-7.0335564,5.0626646,-0.0674452,0.2089667 C01[X(C8H9N1O2)] -0.1921479 -0.1256122 -0.0047442 @ 0.000084601 -0.000275711 0.000008941 0.000116097 0.000062061 -0.000006969 -0.000181619 -0.000026120 -0.000018557 -0.000093135 0.000158124 0.000041744 -0.000000969 -0.000123143 -0.000149286 -0.000027490 0.000003376 0.000067389 -0.000099173 0.000156851 0.000037293 0.000028021 -0.000058398 -0.000086135 0.000102103 -0.000092912 0.000080822 -0.000074583 0.000218873 -0.000065669 -0.000040621 0.000163251 0.000016647 -0.000020391 -0.000035534 -0.000014476 0.000008584 0.000013570 0.000001317 0.000022871 -0.000022750 0.000003585 0.000010098 -0.000008744 -0.000022602 0.000081441 -0.000042201 0.000102497 -0.000005943 -0.000007482 0.000010065 0.000025163 -0.000013616 0.000025629 0.000003412 -0.000011354 -0.000027969 0.000061533 -0.000058140 -0.000004267 142.09109999999998 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s1;s6;s7;s8;s9;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000008635 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s1;s6;s7;s8;s9;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4423.inp" -scrdir="/scratch/" chk=000008635-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 000008635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000296 0.000085 0.004270 0.001789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.6088785599 128 300 128 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s1;s6;s7;s8;s9;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.324335 0.000000 4.286304 2.683668 0.000000 2.398007 2.444319 2.464488 0.000000 3.737362 2.942133 1.380084 1.445027 0.000000 2.754333 3.709848 3.749862 1.425151 2.478829 0.000000 4.865119 4.368973 2.439718 2.468696 1.431977 2.822669 0.000000 4.156152 4.905780 4.248521 2.466649 2.868518 1.402364 2.456711 0.000000 5.027028 5.158476 3.721576 2.837008 2.465829 2.434759 1.401503 1.422929 0.000000 1.399583 1.272386 2.896909 1.470631 2.522102 2.517674 3.818063 3.810040 4.307637 0.000000 1.479271 2.696814 5.206306 3.749970 4.953355 4.233505 6.202032 5.635059 6.478430 2.433645 0.000000 2.351770 3.976581 4.623001 2.163740 3.457516 1.093540 3.916035 2.174534 3.435223 2.704384 3.752631 0.000000 5.851156 5.048168 2.668062 3.461512 2.183647 3.919544 1.096879 3.450601 2.171193 4.700778 7.125600 5.012911 0.000000 4.786978 5.857786 5.342690 3.458318 3.962716 2.173431 3.446220 1.094211 2.190606 4.689797 6.237302 2.516921 4.351886 0.000000 6.094068 6.235950 4.598458 3.933312 3.453142 3.428809 2.160937 2.186060 1.096310 5.403943 7.555016 4.345417 2.489729 2.522420 0.000000 3.880268 1.885947 1.026897 2.636463 2.071259 4.049957 3.358008 4.823882 4.533571 2.499847 4.555477 4.745192 3.688962 5.903935 5.486382 0.000000 5.302363 3.619720 1.016499 3.385552 2.087030 4.563550 2.641714 4.835453 4.036033 3.913322 6.203534 5.509966 2.432100 5.913034 4.736889 1.784083 0.000000 2.131701 2.678561 5.235001 4.095085 5.154890 4.736259 6.456725 6.116084 6.852719 2.729171 1.103125 4.366038 7.314541 6.777665 7.933848 4.498504 6.191388 0.000000 2.131954 2.676750 5.235598 4.096058 5.155916 4.738072 6.458661 6.118396 6.855196 2.728738 1.103125 4.367639 7.316556 6.780275 7.936573 4.499337 6.192359 1.796206 0.000000 2.053905 3.765985 6.178577 4.451788 5.772922 4.625948 6.917817 5.988690 7.004973 3.313009 1.099319 3.909433 7.903219 6.421693 8.044026 5.594732 7.188517 1.816627 1.816635 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,8,9,6,7,4,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s1;s6;s7;s8;s9;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.0653899 0.8057024 0.5817713 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= 3570 NPrTT= 18403 LenC2= 3401 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.74D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.616308630208 -514.680602763090 -0.064294132882 -514.722169725214 -0.041566962124 -514.401053679855 0.321116045358 -514.794952845099 -0.393899165243 -514.818532293135 -0.023579448036 -514.820141226241 -0.001608933106 -514.820196953686 -0.000055727446 -514.820202530483 -0.000005576796 -514.820203564902 -0.000001034420 -514.820182177076 0.000021387826 -514.820182203295 -0.000000026219 -514.820182253371 -0.000000050076 -514.820182295887 -0.000000042515 -514.820182303181 -0.000000007295 -514.820182303699 -0.000000000518 -514.820182303704 -0.000000000005 -514.820182303719 -0.000000000014 -514.820182304 18 5.123214126845e+02 -2.367513771548e+03 7.577632979998e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227922. IVT= 69746 IEndB= 69746 NGot= 2818572288 MDV= 2784417647 LenX= 2784417647 LenY= 2784400822 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 3.49D+02 1.22D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 9.65D+01 2.08D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 4.63D-01 9.50D-02. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 1.95D-04 1.84D-03. 43 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 3.78D-08 2.64D-05. 6 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 2.71D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 4.78D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.973 1.672 118.545 -0.020 0.006 46.083 265.683 10.355 271.821 -0.079 0.002 66.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT408.400S 2017-04-17T06:15:11.000+02:00 -18.80133 -18.75531 -14.00484 -10.02358 -9.96172 -9.94711 -9.91659 -9.91192 -9.90675 -9.90470 -9.89729 -1.00131 -0.92207 -0.84459 -0.76430 -0.70123 -0.66267 -0.64784 -0.57484 -0.55181 -0.51513 -0.47989 -0.46383 -0.45279 -0.41887 -0.41599 -0.40800 -0.38533 -0.37368 -0.36841 -0.36447 -0.32920 -0.32795 -0.31081 -0.29660 -0.27658 -0.25199 -0.22836 -0.22735 -0.17912 -0.07596 -0.02239 0.01067 0.04662 0.07451 0.09537 0.10878 0.11857 0.13275 0.13900 0.15361 0.16474 0.17332 0.17643 0.19630 0.20839 0.21429 0.22282 0.22867 0.24383 0.26516 0.27234 0.27368 0.27944 0.30482 0.31130 0.32104 0.33525 0.35507 0.36465 0.37274 0.37883 0.38402 0.39795 0.40153 0.40811 0.42456 0.43335 0.43921 0.47208 0.48887 0.49811 0.50588 0.52480 0.55900 0.60444 0.61343 0.63331 0.67270 0.69393 0.70519 0.71481 0.74456 0.79047 0.82173 0.82673 0.84355 0.89719 0.92582 0.93386 0.96600 0.98766 1.03502 1.04492 1.04758 1.08532 1.11279 1.12417 1.14765 1.17700 1.21877 1.25718 1.32596 1.40952 1.48409 1.67269 1.74118 22.26239 22.50097 22.51170 22.57760 22.58798 22.67281 22.68977 22.77377 31.50277 41.51555 41.55995 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 O O N C C C C C C C C H H H H H H H H H -0.289353 -0.322302 -0.683715 0.090627 0.325575 -0.309839 -0.391998 -0.265411 -0.194849 0.214998 -0.498913 0.267650 0.218443 0.229024 0.224446 0.374134 0.300591 0.240143 0.240247 0.230502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.289353 -0.322302 -0.008991 0.090627 0.325575 -0.042189 -0.173555 -0.036387 0.029597 0.214998 0.211979 0.00000 -1.96840757e-01 1.18203131e-01 4.41480373e-03 1.44972579e+02 1.67155468e+00 1.18545147e+02 -2.04756626e-02 5.68883709e-03 4.60828513e+01 -6.0948 -0.0007 -0.0006 0.0003 9.9800 14.7730 73.9587 86.7896 124.4656 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 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 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