Gaussian 09 GINC-KIMIK2062 CBGUSER 000076543 EM64L-G09RevD.01 10-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 126.0917 0 1 AuxInfo=1/0/N:9,10,6,7,4,5,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24714.inp" -scrdir="/scratch/" chk=000076543.chk nprocshared=4 mem=3GB #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 000076543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 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 2 2 3 3 4 4 5 5 6 6 7 7 9 9 9 10 10 10 8 21 3 19 20 4 5 6 9 7 10 8 11 8 12 13 14 15 16 17 18 1.3613 0.9727 1.414 1.0106 1.0105 1.3948 1.3949 1.3948 1.4943 1.3949 1.4943 1.395 1.0874 1.3949 1.0873 1.095 1.0957 1.0952 1.0957 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 19 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 4 4 4 13 13 14 5 5 5 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 21 19 20 20 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 14 15 14 15 15 16 17 18 17 18 18 108.9355 120.6884 120.694 118.6166 120.0005 120.0002 119.9992 120.0008 121.2198 118.7793 120.0041 121.2053 118.7906 120.0035 120.2641 119.7324 119.9946 120.6455 119.3599 120.0283 119.9739 119.9977 110.5743 111.8109 110.5705 107.1159 109.5281 107.1125 111.7885 110.5772 110.5756 107.121 107.1146 109.5356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 21 21 19 19 20 20 2 2 5 5 2 2 4 4 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 11 11 5 5 12 12 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 6 7 4 5 4 5 6 9 6 9 7 10 7 10 8 11 8 11 13 14 15 13 14 15 8 12 8 12 16 17 18 16 17 18 1 7 1 7 1 6 1 6 0.0764 179.9648 -0.2331 179.8557 -179.8468 0.242 -179.9112 0.0057 0.0 179.9169 179.9159 -0.181 0.0047 179.9078 -0.0047 179.9546 -179.9237 0.0356 60.7017 179.9642 -60.7801 -119.3803 -0.1179 119.1378 -0.0047 -179.9977 -179.9102 0.0969 -179.9947 -60.7385 60.7581 -0.0905 119.1657 -119.3376 179.8932 0.0047 -0.0664 -179.9548 -179.8885 0.0 0.1046 179.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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= 3403 NPrTT= 17263 LenC2= 3298 LenP2D= 11878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.43D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.00841 0.01506 0.01507 0.01605 0.01646 0.01958 0.02156 0.02156 0.02156 0.02156 0.02157 0.02164 0.02204 0.07120 0.07124 0.07205 0.07223 0.14076 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16135 0.17331 0.21588 0.23525 0.24676 0.25000 0.25008 0.25072 0.25393 0.32943 0.33266 0.34166 0.34213 0.34226 0.34236 0.34238 0.34336 0.35104 0.35269 0.37214 0.42603 0.43200 0.45300 0.45872 0.45917 0.46543 0.46801 0.47341 0.52781 0.53177 RFO step: Lambda=-1.76041019D-06. 1 2 0.00045404 0.00000023 0.00000021 0.00000006 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 D40 D41 D42 2.67560 1.86861 2.65527 1.91621 1.91624 2.69999 2.70490 2.67242 2.86792 2.66627 2.86834 2.66841 2.07731 2.66442 2.06914 2.09693 2.08420 2.09690 2.08333 2.09701 2.09696 1.92384 2.10980 2.10742 2.06595 2.09537 2.09376 2.09405 2.08103 2.09603 2.10613 2.08390 2.09507 2.10421 2.10771 2.07754 2.09793 2.10727 2.10208 2.07384 2.14805 2.04273 2.09241 1.95170 1.93984 1.95163 1.87190 1.87243 1.87203 1.93732 1.95160 1.95154 1.87312 1.87321 1.87293 0.00041 -3.14128 -0.00268 3.13939 -3.13921 0.00286 -3.14122 0.00029 -0.00011 3.14140 3.14124 -0.00031 0.00013 -3.14142 0.00001 -3.14157 -3.14150 0.00011 1.04943 3.14084 -1.05081 -2.09225 -0.00084 2.09070 -0.00005 3.14157 3.14150 -0.00006 3.14127 -1.05073 1.05002 -0.00028 2.09090 -2.09153 3.14156 0.00007 -0.00004 -3.14154 -3.14155 -0.00004 0.00001 3.14151 0.00070 -0.00010 0.00022 -0.00002 0.00000 -0.00034 0.00007 0.00031 0.00009 -0.00003 -0.00001 -0.00005 -0.00014 0.00001 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00010 -0.00010 -0.00007 0.00004 0.00004 -0.00008 0.00003 -0.00012 0.00008 -0.00003 0.00008 -0.00006 0.00003 -0.00001 -0.00002 -0.00008 -0.00003 0.00011 -0.00010 0.00013 -0.00003 -0.00008 -0.00001 0.00009 0.00000 0.00014 0.00000 -0.00009 0.00002 -0.00009 0.00013 -0.00002 -0.00002 -0.00007 -0.00007 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00118 0.00027 -0.00033 0.00000 -0.00002 0.00000 0.00021 -0.00003 -0.00026 -0.00032 -0.00026 -0.00074 -0.00009 -0.00008 -0.00008 0.00000 -0.00006 0.00000 -0.00005 -0.00001 -0.00001 -0.00052 0.00014 0.00008 -0.00022 0.00005 0.00011 -0.00016 0.00020 -0.00030 0.00010 -0.00009 -0.00020 0.00029 -0.00029 -0.00008 0.00037 -0.00005 0.00024 -0.00019 -0.00002 -0.00037 0.00040 0.00001 0.00008 0.00003 0.00004 -0.00021 0.00004 0.00002 0.00001 -0.00001 0.00007 0.00008 -0.00018 -0.00001 -0.00003 0.00006 0.00007 -0.00007 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00008 0.00004 0.00016 -0.00008 0.00004 0.00016 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00013 -0.00010 0.00003 0.00014 -0.00009 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00087 -0.00034 0.00062 -0.00004 0.00003 -0.00068 0.00012 0.00071 0.00041 0.00007 0.00010 0.00029 -0.00034 0.00007 -0.00010 -0.00017 -0.00012 -0.00017 -0.00012 -0.00026 -0.00025 -0.00067 0.00020 0.00023 -0.00042 0.00018 -0.00058 0.00040 -0.00023 0.00051 -0.00028 0.00013 0.00005 -0.00018 -0.00024 -0.00031 0.00055 -0.00045 0.00063 -0.00017 -0.00027 -0.00012 0.00040 0.00006 0.00072 0.00005 -0.00062 0.00035 -0.00064 0.00074 -0.00011 -0.00009 -0.00051 -0.00051 0.00043 -0.00010 -0.00002 0.00040 0.00027 -0.00023 -0.00037 -0.00011 -0.00008 0.00003 0.00006 0.00010 0.00009 -0.00004 -0.00005 0.00001 0.00000 -0.00002 -0.00003 0.00043 0.00018 -0.00011 0.00046 0.00020 -0.00008 0.00000 -0.00001 0.00002 0.00001 0.00009 -0.00012 0.00030 0.00008 -0.00013 0.00029 0.00004 -0.00004 0.00005 -0.00003 -0.00004 0.00004 -0.00003 0.00004 0.00205 -0.00007 0.00028 -0.00004 0.00002 -0.00068 0.00033 0.00067 0.00015 -0.00025 -0.00016 -0.00045 -0.00043 -0.00001 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 -0.00027 -0.00026 -0.00119 0.00034 0.00031 -0.00064 0.00022 -0.00047 0.00024 -0.00003 0.00021 -0.00017 0.00003 -0.00014 0.00011 -0.00053 -0.00039 0.00091 -0.00051 0.00087 -0.00036 -0.00030 -0.00049 0.00079 0.00008 0.00081 0.00008 -0.00058 0.00014 -0.00060 0.00077 -0.00010 -0.00010 -0.00044 -0.00043 0.00026 -0.00011 -0.00005 0.00047 0.00034 -0.00030 -0.00043 -0.00011 -0.00008 0.00002 0.00005 0.00011 0.00010 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00035 0.00021 0.00006 0.00038 0.00024 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00011 0.00001 0.00020 0.00010 0.00001 0.00020 0.00004 -0.00002 0.00006 -0.00001 -0.00004 0.00002 -0.00003 0.00003 2.67766 1.86854 2.65555 1.91617 1.91626 2.69931 2.70523 2.67309 2.86807 2.66602 2.86818 2.66796 2.07688 2.66440 2.06896 2.09676 2.08402 2.09673 2.08316 2.09674 2.09671 1.92265 2.11014 2.10773 2.06530 2.09559 2.09330 2.09430 2.08099 2.09624 2.10595 2.08393 2.09493 2.10432 2.10719 2.07715 2.09885 2.10676 2.10295 2.07347 2.14775 2.04224 2.09320 1.95177 1.94065 1.95172 1.87132 1.87257 1.87142 1.93809 1.95151 1.95144 1.87269 1.87278 1.87319 0.00030 -3.14133 -0.00221 3.13973 -3.13951 0.00244 -3.14132 0.00021 -0.00009 3.14145 3.14135 -0.00021 0.00011 -3.14145 0.00001 -3.14159 -3.14152 0.00007 1.04978 3.14106 -1.05075 -2.09187 -0.00060 2.09078 -0.00005 3.14156 3.14150 -0.00006 3.14138 -1.05072 1.05022 -0.00018 2.09091 -2.09133 -3.14158 0.00004 0.00001 -3.14154 -3.14158 -0.00002 -0.00001 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000695 0.000102 0.001999 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.653030e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 9 10 10 10 8 21 3 19 20 4 5 6 9 7 10 8 11 8 12 13 14 15 16 17 18 1.4159 0.9888 1.4051 1.014 1.014 1.4288 1.4314 1.4142 1.5176 1.4109 1.5179 1.4121 1.0993 1.4099 1.0949 1.1096 1.1029 1.1096 1.1025 1.1097 1.1097 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 3 3 19 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 4 4 4 13 13 14 5 5 5 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 21 19 20 20 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 14 15 14 15 15 16 17 18 17 18 18 110.228 120.8829 120.7463 118.3702 120.0557 119.9638 119.9805 119.2342 120.0937 120.6721 119.3987 120.0389 120.5624 120.763 119.0343 120.2026 120.7377 120.4402 118.8221 123.0739 117.0401 119.886 111.8239 111.1448 111.8204 107.2521 107.2825 107.2592 111.0003 111.8187 111.8149 107.3221 107.327 107.3111 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 21 21 19 19 20 20 2 2 5 5 2 2 4 4 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 11 11 5 5 12 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 6 7 4 5 4 5 6 9 6 9 7 10 7 10 8 11 8 11 13 14 15 13 14 15 8 12 8 12 16 17 18 16 17 18 1 7 1 7 1 6 1 0.0236 -179.9818 -0.1536 179.874 -179.8636 0.164 -179.9785 0.0166 -0.0061 179.989 179.9798 -0.018 0.0074 -179.9904 0.0005 -179.9989 -179.9946 0.0061 60.1278 179.957 -60.207 -119.8771 -0.0479 119.7881 -0.0031 179.999 179.9947 -0.0033 179.9815 -60.2023 60.1618 -0.0162 119.7999 -119.836 -180.0017 0.0039 -0.0023 -179.9968 -179.9974 -0.0026 0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,6,7,4,5,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.565100 0.000000 4.151100 1.414002 0.000000 3.659047 2.432547 1.394832 0.000000 3.658593 2.432632 1.394936 2.416001 0.000000 2.387414 3.708478 2.415902 1.394800 2.789701 0.000000 2.386702 3.708673 2.416118 2.789871 1.394900 2.416101 0.000000 1.361302 4.203801 2.789800 2.416068 2.415989 1.394986 1.394919 0.000000 4.874122 2.876889 2.517804 1.494339 3.794589 2.487054 4.283988 3.774330 0.000000 4.873613 2.876653 2.517691 3.794428 1.494313 4.283798 2.487261 3.774346 5.035300 0.000000 2.625993 4.587739 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13222 0.85952 0.94504 0.88011 1.04742 1.11762 1.32472 0.27877 0.30974 0.53034 1.15901 0.83144 0.80597 0.76580 0.94486 0.98073 1.23250 0.20139 0.19757 0.59944 1.17430 0.81388 0.75602 0.37917 0.81781 0.95739 0.83319 0.00303 -0.02512 0.18500 1.17426 0.81398 0.75223 0.31573 0.92138 0.89985 0.81112 -0.13829 -0.20575 0.21677 1.17427 0.81398 0.75263 0.32048 0.92432 0.89977 0.80634 -0.13914 -0.21296 0.22801 1.17426 0.81404 0.74053 0.55053 0.92536 0.91058 0.83195 0.22125 0.22017 0.29687 1.17428 0.81404 0.74481 0.54658 0.92320 0.92440 0.81160 0.15885 0.25873 0.26240 1.17434 0.81402 0.77477 0.24443 0.77054 0.97487 0.83470 -0.00934 -0.12280 0.19353 1.17415 0.81429 0.72307 0.72632 0.93123 0.89737 0.92647 0.25946 0.18826 0.21658 1.17415 0.81429 0.72322 0.72700 0.93166 0.89795 0.92552 0.26168 0.18838 0.21175 0.52081 0.25924 0.51691 0.23069 0.51335 0.25988 0.51529 0.24905 0.51326 0.25966 0.51457 0.24309 0.51331 0.26124 0.51331 0.26135 0.49950 0.18533 0.49922 0.18442 0.49543 0.15694 -2.4044 1.5295 0.0080 2.8497 -52.8229 -51.6753 -64.2715 6.1618 -0.0236 -0.0048 3.4337 4.5813 -8.0150 6.1618 -0.0236 -0.0048 -14.8887 -1.9775 -0.0075 7.7226 21.7413 0.0839 3.6371 -0.6225 -0.0096 -0.0098 -920.4552 -861.5320 -80.5635 74.1330 -0.1918 -1.5793 0.0287 -0.0140 -0.0128 -277.3117 -195.4344 -165.8755 0.0039 -0.0068 -1.4015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,6,7,4,5,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.653900 0.000000 4.249002 1.405108 0.000000 3.771570 2.454932 1.428775 0.000000 3.717395 2.456048 1.431370 2.476715 0.000000 2.486101 3.738174 2.452530 1.414183 2.834703 0.000000 2.409921 3.737706 2.454032 2.837950 1.410928 2.442525 0.000000 1.415867 4.239522 2.834417 2.456953 2.451979 1.412060 1.409948 0.000000 5.034197 2.895102 2.553256 1.517635 3.867354 2.548097 4.355585 3.849089 0.000000 4.952102 2.894592 2.554975 3.866595 1.517861 4.352563 2.544115 3.843721 5.107544 0.000000 2.747913 4.622808 3.445787 2.171927 3.933969 1.099268 3.440323 2.182666 2.743553 5.451830 0.000000 2.599063 4.631821 3.452618 3.932713 2.180597 3.427104 1.094940 2.162258 5.450335 2.761425 4.334409 0.000000 5.717733 2.891484 2.885326 2.187839 4.236351 3.289336 4.877877 4.506653 1.109649 5.325399 3.517168 5.954396 0.000000 5.012746 3.983663 3.472226 2.174213 4.650459 2.643563 4.864043 4.053402 1.102909 6.005347 2.372503 5.934611 1.781475 0.000000 5.717044 2.892267 2.885792 2.187781 4.236544 3.288770 4.877697 4.506172 1.109630 5.325772 3.516327 5.954182 1.787231 1.781542 0.000000 4.900510 3.982475 3.472683 4.648460 2.172254 4.858547 2.636921 4.044781 6.004022 1.102453 5.937787 2.390720 6.276938 6.821347 6.277066 0.000000 5.641933 2.891313 2.886812 4.235182 2.188004 4.874842 3.285087 4.501234 5.325302 1.109690 5.953650 3.533756 5.311357 6.277757 5.604600 1.781943 0.000000 5.642067 2.890488 2.886471 4.234837 2.187939 4.874665 3.285235 4.501275 5.324775 1.109666 5.953449 3.534086 5.603362 6.277494 5.311206 1.781979 1.787621 0.000000 6.247146 1.014013 2.113103 2.666474 3.380167 4.069961 4.561603 4.840195 2.527391 3.907685 4.782396 5.523776 2.346882 3.620296 2.349466 4.996482 3.840267 3.840378 0.000000 6.221645 1.014033 2.111739 3.377757 2.664040 4.559305 4.064782 4.835791 3.908354 2.523003 5.514778 4.791115 3.841202 4.997676 3.843029 3.615672 2.343642 2.344345 1.741739 0.000000 0.988825 6.101139 4.712694 3.946373 4.434553 2.541219 3.243817 1.987613 4.989473 5.775053 2.380779 3.568100 5.706797 4.751732 5.706061 5.818443 6.430560 6.430717 6.565998 6.779007 0.000000 1.7073934 1.2331402 0.7226043 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= 120 120 120 120 120 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 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= 3403 NPrTT= 17263 LenC2= 3293 LenP2D= 11807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.93D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.611086396307 -440.692814243402 -0.081727847095 -440.839983542497 -0.147169299095 -440.840765019832 -0.000781477335 -440.845037111735 -0.004272091903 -440.845308872324 -0.000271760589 -440.845316030393 -0.000007158069 -440.845318059466 -0.000002029073 -440.845277983718 0.000040075747 -440.845278237426 -0.000000253708 -440.845278220233 0.000000017193 -440.845278292689 -0.000000072456 -440.845278294013 -0.000000001324 -440.845278294117 -0.000000000104 -440.845278294159 -0.000000000042 -440.845278294154 0.000000000005 -440.845278294 16 4.392818141063e+02 -2.065159311226e+03 6.663008356451e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211332. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.45980113e-01 6.01754597e-01 3.13373811e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.035360557 -0.015942602 0.000016931 0.005346658 0.000350229 0.000049662 -0.030660451 0.001014984 -0.000108114 0.007564038 0.020009620 -0.000052242 0.010006734 -0.018451618 0.000168743 -0.001522704 -0.000837700 0.000037901 0.008099454 -0.003470745 0.000023354 -0.018739265 0.002055596 -0.000112362 -0.001056136 0.003861059 -0.000024222 -0.000482815 -0.004163259 -0.000112366 0.002521991 0.007555974 0.000010037 0.002695937 -0.003940951 -0.000003674 -0.007968620 0.002959919 0.005101620 0.003095232 0.002992565 0.000015430 -0.007901685 0.002925439 -0.005058918 0.003117278 -0.002657714 0.000002192 -0.007916610 -0.002797090 0.005177791 -0.007932920 -0.002819493 -0.005145655 -0.001803870 0.002141964 0.000006591 -0.001699101 -0.002338105 0.000004728 0.009876297 0.011551931 0.000002572 0.035360557 0.008545437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.853712308592 -440.853725331416 -0.000013022823 -440.853729137775 -0.000003806359 -440.853735439964 -0.000006302190 -440.853735649550 -0.000000209586 -440.853735666543 -0.000000016993 -440.853735669498 -0.000000002955 -440.853735669567 -0.000000000070 -440.853735669586 -0.000000000019 -440.853735669595 -0.000000000009 -440.853735670 10 4.386152773060e+02 -2.048169618245e+03 6.582339334835e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209737. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -18.772169 -13.996295 -9.941885 -9.930617 -9.901636 -9.900234 -9.893495 -9.891196 -9.890414 -9.884141 -0.947095 -0.829938 -0.751175 -0.703387 -0.664109 -0.617276 -0.612341 -0.537820 -0.522079 -0.478060 -0.460530 -0.450890 -0.399735 -0.378703 -0.369632 -0.365117 -0.364809 -0.352300 -0.338178 -0.327946 -0.319322 -0.301483 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85945 0.94760 0.90105 1.01056 1.11295 1.32835 0.28710 0.32753 0.54214 1.15901 0.83143 0.80689 0.76637 0.94814 0.98145 1.22740 0.19496 0.20143 0.59072 1.17436 0.81393 0.75520 0.41640 0.81446 0.94326 0.81691 -0.00150 -0.05301 0.19345 1.17432 0.81404 0.74920 0.36266 0.90523 0.88225 0.81112 -0.12817 -0.19711 0.22487 1.17433 0.81404 0.74970 0.36645 0.91018 0.88129 0.80497 -0.12491 -0.19732 0.23300 1.17431 0.81409 0.74062 0.55578 0.91237 0.90719 0.82069 0.17924 0.20487 0.29603 1.17432 0.81407 0.74594 0.56133 0.91607 0.92014 0.80007 0.14114 0.23707 0.26356 1.17442 0.81407 0.77006 0.29822 0.74624 0.95875 0.83477 -0.01574 -0.08950 0.20522 1.17419 0.81432 0.72066 0.74128 0.92155 0.88991 0.91752 0.25920 0.19266 0.21895 1.17420 0.81432 0.72083 0.74194 0.92236 0.89029 0.91644 0.26255 0.19145 0.21460 0.51487 0.26889 0.51296 0.23873 0.50788 0.26788 0.51171 0.25442 0.50786 0.26765 0.51128 0.24847 0.50786 0.26940 0.50785 0.26927 0.49756 0.18486 0.49728 0.18385 0.48751 0.16686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.449043 -0.707806 0.126528 0.401586 0.388265 -0.605205 -0.573713 0.303487 -0.850226 -0.848975 0.216234 0.248304 0.224248 0.233869 0.224489 0.240242 0.222740 0.222877 0.317586 0.318877 0.345636 0.00000 -1.04319243e+00 5.98255412e-01 2.77353301e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6515 1.5206 0.0070 3.0566 -51.7513 -51.6476 -64.9141 6.3343 -0.0231 -0.0021 4.3530 4.4567 -8.8097 6.3343 -0.0231 -0.0021 -15.0771 -2.1743 -0.0013 5.7722 23.2115 0.0819 2.8203 -0.7497 -0.0014 0.0037 -932.0214 -883.3983 -82.0593 86.3925 -0.2277 1.8374 0.0638 -0.0005 0.0607 -287.2258 -203.1433 -171.9257 0.0177 -0.0049 0.0065 0 -440.8537357 7.101E-9 2.118E-4 3.2363581,3.313474,-6.5498321,4.7093989,-0.0171372,-0.001595 C01 [X(C8H11N1O1)] -1.0431924 0.5982554 0.0027735 @ 0.000767681 0.000048353 0.000003430 -0.000122972 -0.000036255 0.000019907 0.000460520 0.000412558 -0.000013575 -0.000556453 -0.000418448 0.000001379 -0.000044532 0.000030090 0.000001266 0.000584839 0.000146572 0.000005947 -0.000007401 -0.000235157 -0.000000266 -0.000890030 0.000039103 -0.000004019 -0.000007453 0.000030944 0.000003147 -0.000037807 0.000024590 0.000003316 -0.000133399 -0.000089937 -0.000000903 0.000034617 0.000095008 0.000000134 0.000082170 0.000035775 -0.000034855 -0.000126604 0.000019677 -0.000002972 0.000079503 0.000035802 0.000035019 -0.000113973 -0.000015119 0.000000638 0.000103710 -0.000010851 -0.000052655 0.000102291 -0.000012323 0.000048458 -0.000044713 -0.000053818 -0.000006113 -0.000056636 0.000031322 -0.000005426 -0.000073360 -0.000077886 -0.000001859 126.0917 AuxInfo=1/0/N:9,10,6,7,4,5,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000076543 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,10,6,7,4,5,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28368.inp" -scrdir="/scratch/" chk=000076543-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 000076543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 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| 0.000882 0.000209 0.002841 0.000885 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.105696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.4666641438 122 284 122 37 37 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 0 126.0917 AuxInfo=1/0/N:9,10,6,7,4,5,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.653901 0.000000 4.249002 1.405109 0.000000 3.771570 2.454933 1.428775 0.000000 3.717395 2.456048 1.431370 2.476716 0.000000 2.486102 3.738174 2.452529 1.414182 2.834703 0.000000 2.409922 3.737706 2.454032 2.837950 1.410928 2.442525 0.000000 1.415867 4.239523 2.834417 2.456954 2.451979 1.412061 1.409947 0.000000 5.034197 2.895102 2.553255 1.517635 3.867353 2.548096 4.355584 3.849089 0.000000 4.952102 2.894592 2.554975 3.866596 1.517861 4.352563 2.544115 3.843721 5.107544 0.000000 2.747913 4.622808 3.445787 2.171926 3.933969 1.099268 3.440323 2.182667 2.743553 5.451829 0.000000 2.599064 4.631822 3.452618 3.932713 2.180598 3.427105 1.094940 2.162258 5.450335 2.761425 4.334408 0.000000 5.717733 2.891484 2.885326 2.187839 4.236351 3.289335 4.877876 4.506653 1.109649 5.325399 3.517167 5.954396 0.000000 5.012746 3.983664 3.472226 2.174212 4.650460 2.643562 4.864042 4.053402 1.102910 6.005347 2.372502 5.934611 1.781475 0.000000 5.717045 2.892268 2.885793 2.187782 4.236544 3.288770 4.877697 4.506172 1.109631 5.325773 3.516327 5.954183 1.787231 1.781542 0.000000 4.900510 3.982475 3.472683 4.648460 2.172254 4.858547 2.636922 4.044781 6.004021 1.102453 5.937787 2.390720 6.276938 6.821347 6.277066 0.000000 5.641933 2.891313 2.886812 4.235183 2.188004 4.874841 3.285086 4.501234 5.325301 1.109690 5.953650 3.533756 5.311357 6.277757 5.604601 1.781943 0.000000 5.642067 2.890489 2.886471 4.234837 2.187939 4.874665 3.285235 4.501274 5.324774 1.109666 5.953448 3.534086 5.603361 6.277495 5.311206 1.781979 1.787622 0.000000 6.247146 1.014013 2.113103 2.666474 3.380166 4.069960 4.561603 4.840195 2.527390 3.907686 4.782395 5.523776 2.346882 3.620295 2.349465 4.996483 3.840267 3.840378 0.000000 6.221646 1.014033 2.111740 3.377757 2.664039 4.559305 4.064782 4.835791 3.908354 2.523003 5.514778 4.791114 3.841202 4.997676 3.843029 3.615672 2.343642 2.344345 1.741740 0.000000 0.988825 6.101140 4.712694 3.946373 4.434553 2.541220 3.243816 1.987613 4.989473 5.775052 2.380780 3.568100 5.706797 4.751732 5.706062 5.818443 6.430560 6.430717 6.565998 6.779007 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:9,10,6,7,4,5,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7073935 1.2331401 0.7226042 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= 3403 NPrTT= 17263 LenC2= 3293 LenP2D= 11807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.93D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.635447415440 -440.708102512095 -0.072655096655 -440.846936953127 -0.138834441033 -440.848981022964 -0.002044069837 -440.853341098045 -0.004360075081 -440.853693786530 -0.000352688485 -440.853704910052 -0.000011123523 -440.853707748337 -0.000002838284 -440.853735743924 -0.000027995587 -440.853735882748 -0.000000138824 -440.853735905959 -0.000000023211 -440.853735994941 -0.000000088982 -440.853736000579 -0.000000005638 -440.853736000719 -0.000000000141 -440.853736000755 -0.000000000036 -440.853736000748 0.000000000008 -440.853736001 16 4.386152743129e+02 -2.048169607878e+03 6.582339334204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29209941. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29208064. 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= 7503 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= 4.77D-15 1.52D-09 XBig12= 2.79D+02 1.23D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 6.94D+01 2.34D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 3.09D-01 8.78D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 1.17D-04 1.28D-03. 37 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 1.18D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 1.27D-12 2.48D-07. 1 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 6.09D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.050 -1.781 114.814 -0.001 0.011 50.880 254.399 0.225 210.251 0.009 0.023 77.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT594.300S 2017-06-10T05:03:13.000+02:00 -18.77217 -13.99630 -9.94188 -9.93062 -9.90164 -9.90023 -9.89350 -9.89120 -9.89041 -9.88414 -0.94710 -0.82994 -0.75118 -0.70339 -0.66411 -0.61728 -0.61234 -0.53782 -0.52208 -0.47806 -0.46053 -0.45089 -0.39973 -0.37870 -0.36963 -0.36512 -0.36481 -0.35230 -0.33818 -0.32795 -0.31932 -0.30148 -0.29144 -0.28062 -0.22852 -0.20243 -0.14678 -0.01902 0.00544 0.04467 0.05748 0.08623 0.09784 0.11955 0.12626 0.13186 0.14672 0.14842 0.16352 0.17585 0.18431 0.18591 0.18953 0.19428 0.21430 0.24607 0.24845 0.25962 0.26974 0.29081 0.30742 0.31350 0.33546 0.33878 0.34662 0.37086 0.37452 0.38896 0.39539 0.40794 0.40876 0.43497 0.44405 0.45020 0.45865 0.46334 0.46772 0.48011 0.51345 0.52503 0.58344 0.58849 0.63397 0.65951 0.67306 0.71770 0.72089 0.73459 0.76695 0.80949 0.84470 0.87964 0.89079 0.95098 0.95455 0.98382 0.99575 1.03275 1.05527 1.06393 1.07706 1.09391 1.10672 1.11649 1.16425 1.23965 1.28268 1.30301 1.33383 1.39738 1.43181 1.74453 22.30296 22.54860 22.59598 22.64184 22.64457 22.68897 22.72580 22.80994 31.50915 41.53808 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 O N C C C C C C C C H H H H H H H H H H H -0.449050 -0.707806 0.126515 0.401579 0.388298 -0.605232 -0.573688 0.303487 -0.850224 -0.848985 0.216246 0.248292 0.224249 0.233874 0.224490 0.240237 0.222740 0.222877 0.317583 0.318880 0.345640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.103411 -0.071344 0.126515 0.401579 0.388298 -0.388986 -0.325396 0.303487 -0.167612 -0.163130 0.00000 1.02997471e+00 6.20701623e-01 -2.77389303e-03 1.26049585e+02 -1.78117393e+00 1.14813657e+02 -6.87942897e-04 1.09075847e-02 5.08798383e+01 -16.0126 -9.4585 -0.0002 0.0006 0.0007 7.3911 114.4605 168.5010 171.1550 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 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