Gaussian 09 GINC-KIMIK2125 CBGUSER 000085126 EM64L-G09RevD.01 14-Jun-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 126.0917 0 1 AuxInfo=1/0/N:10,8,6,7,4,5,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s4;s5;s2;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26809.inp" -scrdir="/scratch/" chk=000085126.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 9 3 9 13 4 5 6 11 7 12 8 14 8 15 16 10 17 18 19 1.2267 1.3952 1.4014 1.0179 1.3949 1.395 1.3948 1.081 1.395 1.087 1.3948 1.0863 1.3949 1.086 1.0861 1.5081 1.0937 1.0934 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 2 9 9 9 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 13 13 4 5 5 6 11 11 7 12 12 8 14 14 8 15 15 7 16 16 2 10 10 17 18 19 18 19 19 128.1262 115.2545 116.6193 120.0239 119.9796 119.9965 120.0113 124.2565 115.7322 119.9904 120.8058 119.2038 119.9922 120.0835 119.9243 120.0012 120.0051 119.9937 120.0084 119.9957 119.9959 127.438 120.7965 111.7652 109.7311 109.8169 109.8489 108.9854 109.5395 108.899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 3 3 13 13 2 2 5 5 2 2 4 4 3 3 11 11 3 3 12 12 4 4 14 14 5 5 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 3 3 3 3 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 4 5 4 5 1 10 1 10 6 11 6 11 7 12 7 12 8 14 8 14 8 15 8 15 7 16 7 16 6 16 6 16 17 18 19 17 18 19 -0.0064 179.932 -179.9771 -0.0387 0.1857 -179.9933 -179.8439 -0.023 179.9383 -0.0471 0.0 -179.9854 -179.9336 0.0408 0.0047 179.9792 -0.0047 -179.9967 179.9819 -0.0101 -0.0047 179.9865 -179.9796 0.0117 0.0047 -179.9953 179.9967 -0.0033 0.0 -180.0 -179.9912 0.0088 118.0191 -1.7576 -121.5011 -61.8154 178.4079 58.6644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2944 LenP2D= 10656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 8.17D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00658 0.01071 0.01673 0.01714 0.01755 0.02031 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.07140 0.07460 0.12526 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16071 0.16263 0.21842 0.22014 0.22750 0.23144 0.24432 0.25276 0.31226 0.34391 0.34418 0.34442 0.35169 0.35244 0.35278 0.35309 0.35522 0.39031 0.41874 0.42752 0.44455 0.44685 0.46425 0.46478 0.46489 0.48439 0.57083 0.82928 RFO step: Lambda=-1.13379104D-05 EMin= 6.57857665D-03 1 2 3 0.00223165 0.00000357 0.00000000 0.00000215 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.39021 2.69361 2.64571 1.93389 2.68596 2.68811 2.66851 2.06244 2.66289 2.07654 2.67221 2.07156 2.67402 2.07107 2.06979 2.89411 2.09060 2.07834 2.09042 2.25147 2.00939 2.02233 2.14954 2.04498 2.08866 2.07989 2.08170 2.12160 2.10091 2.09169 2.09059 2.11859 2.07242 2.09217 2.09898 2.08453 2.09968 2.07934 2.10327 2.10057 2.16074 2.14348 1.97897 1.94070 1.89263 1.94436 1.89725 1.88921 1.89879 0.00067 -3.14079 3.14120 -0.00027 -0.00229 3.13687 3.14037 -0.00365 -3.14151 0.00024 -0.00005 -3.14148 3.14146 -0.00001 -0.00001 -3.14148 0.00007 -3.14150 3.14149 -0.00008 0.00006 -3.14150 3.14153 -0.00004 -0.00002 -3.14158 3.14155 -0.00001 -0.00004 3.14152 3.14152 -0.00010 2.05329 -0.03173 -2.12086 -1.08591 3.11226 1.02313 0.00007 0.00002 -0.00100 -0.00023 -0.00030 -0.00025 -0.00016 -0.00014 0.00000 -0.00027 -0.00042 -0.00018 -0.00037 -0.00020 -0.00014 -0.00038 -0.00023 -0.00034 -0.00023 -0.00016 0.00001 0.00014 -0.00051 0.00056 -0.00005 0.00010 0.00017 -0.00028 -0.00002 0.00001 0.00001 -0.00012 0.00023 -0.00011 -0.00009 0.00022 -0.00013 0.00017 -0.00010 -0.00007 -0.00022 -0.00041 0.00064 0.00007 0.00017 0.00011 -0.00011 -0.00012 -0.00013 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00005 0.00003 0.00005 0.00001 0.00006 0.00000 0.00003 0.00001 0.00002 0.00013 0.00001 0.00000 0.00001 -0.00015 0.00015 0.00001 -0.00015 0.00016 0.00000 0.00003 0.00012 -0.00015 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00012 0.00015 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 0.00037 0.00034 -0.00222 -0.00054 -0.00047 -0.00050 -0.00046 -0.00050 -0.00009 -0.00078 -0.00106 -0.00049 -0.00086 -0.00056 -0.00040 -0.00158 -0.00069 -0.00095 -0.00068 0.00024 -0.00070 0.00046 -0.00114 0.00138 -0.00024 0.00036 0.00063 -0.00099 0.00005 -0.00012 0.00007 -0.00048 0.00124 -0.00075 -0.00037 0.00126 -0.00089 0.00069 -0.00044 -0.00025 -0.00037 -0.00220 0.00257 0.00033 0.00104 0.00065 -0.00059 -0.00086 -0.00062 0.00052 0.00031 0.00042 0.00021 0.00048 0.00045 0.00058 0.00056 -0.00011 -0.00002 0.00011 0.00019 0.00014 0.00007 -0.00006 -0.00013 -0.00007 -0.00003 -0.00016 -0.00011 -0.00003 -0.00004 0.00005 0.00003 -0.00001 0.00002 -0.00005 -0.00003 0.00006 0.00003 0.00007 0.00004 -0.00123 -0.00137 -0.00166 -0.00121 -0.00135 -0.00164 0.00031 0.00030 -0.00219 -0.00053 -0.00048 -0.00048 -0.00041 -0.00047 -0.00004 -0.00077 -0.00100 -0.00049 -0.00083 -0.00055 -0.00039 -0.00144 -0.00067 -0.00095 -0.00066 0.00009 -0.00056 0.00047 -0.00129 0.00154 -0.00025 0.00038 0.00075 -0.00114 0.00005 -0.00009 0.00004 -0.00051 0.00126 -0.00075 -0.00036 0.00126 -0.00089 0.00068 -0.00043 -0.00025 -0.00049 -0.00205 0.00254 0.00036 0.00105 0.00067 -0.00061 -0.00088 -0.00065 0.00051 0.00030 0.00042 0.00021 0.00050 0.00048 0.00059 0.00058 -0.00011 -0.00003 0.00010 0.00018 0.00015 0.00007 -0.00005 -0.00013 -0.00007 -0.00003 -0.00016 -0.00011 -0.00003 -0.00004 0.00005 0.00004 -0.00001 0.00002 -0.00005 -0.00003 0.00006 0.00003 0.00007 0.00005 -0.00120 -0.00133 -0.00161 -0.00119 -0.00132 -0.00160 2.39051 2.69391 2.64352 1.93336 2.68548 2.68763 2.66811 2.06197 2.66284 2.07578 2.67121 2.07108 2.67319 2.07053 2.06940 2.89267 2.08992 2.07739 2.08976 2.25155 2.00883 2.02280 2.14825 2.04652 2.08841 2.08028 2.08245 2.12046 2.10096 2.09159 2.09063 2.11808 2.07368 2.09142 2.09861 2.08579 2.09879 2.08002 2.10285 2.10032 2.16024 2.14143 1.98151 1.94106 1.89369 1.94503 1.89664 1.88833 1.89814 0.00118 -3.14050 -3.14157 -0.00006 -0.00180 3.13735 3.14096 -0.00307 3.14156 0.00021 0.00005 -3.14130 -3.14158 0.00006 -0.00007 3.14158 -0.00001 -3.14154 3.14134 -0.00019 0.00003 -3.14154 3.14158 0.00000 -0.00003 -3.14157 3.14150 -0.00004 0.00001 3.14155 3.14159 -0.00006 2.05208 -0.03307 -2.12247 -1.08710 3.11094 1.02153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001000 0.000208 0.006454 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.707400e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 9 3 9 13 4 5 6 11 7 12 8 14 8 15 16 10 17 18 19 1.2648 1.4254 1.4 1.0234 1.4213 1.4225 1.4121 1.0914 1.4091 1.0989 1.4141 1.0962 1.415 1.096 1.0953 1.5315 1.1063 1.0998 1.1062 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002 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 3 3 9 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 2 9 9 9 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 13 13 4 5 5 6 11 11 7 12 12 8 14 14 8 15 15 7 16 16 2 10 10 17 18 19 18 19 19 128.9995 115.1295 115.8711 123.1598 117.1687 119.6715 119.169 119.2724 121.5585 120.3733 119.8449 119.7818 121.3862 118.741 119.8728 120.2625 119.4346 120.3029 119.1375 120.5088 120.3538 123.801 122.8124 113.3865 111.1941 108.44 111.4035 108.7046 108.2436 108.7927 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 9 9 13 13 3 3 13 13 2 2 5 5 2 2 4 4 3 3 11 11 3 3 12 12 4 4 14 14 5 5 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 3 3 3 3 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 4 5 4 5 1 10 1 10 6 11 6 11 7 12 7 12 8 14 8 14 8 15 8 15 7 16 7 16 6 16 6 16 17 18 19 17 18 0.0386 -179.9542 -180.0227 -0.0155 -0.1315 179.7295 179.9302 -0.2089 180.0045 0.0138 -0.0029 -179.9936 -180.0076 -0.0006 -0.0006 180.0064 0.0039 -179.995 179.9943 -0.0046 0.0034 -179.995 179.9963 -0.002 -0.0012 -179.9995 179.9977 -0.0007 -0.0025 179.9959 179.9959 -0.0058 117.6446 -1.8182 -121.5163 -62.2179 178.3193 -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 0 126.0917 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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 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 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 1.13246 0.85924 0.97260 0.84192 1.33250 1.06149 1.01201 0.43312 0.20191 0.37531 1.15911 0.83112 0.82371 0.73721 0.97899 0.98571 1.17169 0.10104 0.16470 0.48826 1.17433 0.81407 0.76988 0.24601 0.83499 0.96002 0.81314 -0.10973 -0.18598 0.19366 1.17429 0.81408 0.75157 0.52901 0.95368 0.93092 0.77042 0.07175 0.11904 0.23471 1.17429 0.81411 0.74708 0.52291 0.92532 0.92558 0.80426 0.10409 0.16757 0.26391 1.17439 0.81408 0.75633 0.52382 0.92726 0.94597 0.74797 -0.02421 0.13104 0.24409 1.17438 0.81414 0.75728 0.49899 0.92823 0.93691 0.75839 0.04352 0.05346 0.23978 1.17436 0.81416 0.75433 0.50973 0.94340 0.91731 0.77049 0.14778 -0.02416 0.24693 1.17450 0.81418 0.79294 0.21855 0.89044 0.87339 0.73834 0.08277 0.04912 0.15678 1.17415 0.81425 0.72736 0.71409 0.89896 0.93241 0.92965 0.18565 0.24102 0.19670 0.51100 0.17804 0.52027 0.25532 0.50027 0.19114 0.52038 0.24662 0.52042 0.24875 0.52053 0.24753 0.51013 0.25309 0.50770 0.22439 0.51052 0.25544 -0.0064 -3.6559 -0.0008 3.6559 -52.7175 -54.4709 -62.3582 -8.5603 0.0058 -0.0139 3.7980 2.0446 -5.8427 -8.5603 0.0058 -0.0139 -13.5167 -4.3574 0.0836 -15.4311 -16.1016 -0.0363 6.2167 1.6497 -0.0472 -0.0558 -1619.2449 -388.3851 -71.9014 -13.5917 -0.2006 -4.3321 0.1030 0.3033 -0.0562 -363.4136 -321.7717 -88.7010 -0.3185 -0.1065 3.4887 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:10,8,6,7,4,5,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s4;s5;s2;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.351644 0.000000 3.001247 1.425394 0.000000 2.927073 2.503658 1.421347 0.000000 4.399259 2.430406 1.422486 2.458745 0.000000 4.291167 3.772895 2.443517 1.412116 2.813764 0.000000 5.400523 3.732355 2.456867 2.838661 1.409138 2.439360 0.000000 5.366407 4.265335 2.841521 2.464467 2.449033 1.414074 1.415031 0.000000 1.264842 1.400047 2.550219 3.085586 3.778522 4.492599 4.995144 5.293430 0.000000 2.458598 2.451080 3.841370 4.587772 4.837617 5.982041 6.177558 6.671296 1.531498 0.000000 2.209173 2.745277 2.174486 1.091398 3.443618 2.190532 3.929984 3.458985 2.791719 4.316023 0.000000 4.902824 2.639057 2.187862 3.454332 1.098860 3.912622 2.175175 3.442849 4.035655 4.784052 4.350246 0.000000 3.223653 1.023372 2.077971 3.381586 2.532306 4.521488 3.938666 4.758286 2.063442 2.501930 3.749282 2.289618 0.000000 4.719789 4.661659 3.431813 2.164369 3.909972 1.096225 3.434893 2.178415 5.168903 6.695346 2.510635 5.008833 5.492190 0.000000 6.433464 4.598692 3.445693 3.934589 2.169033 3.437372 1.095965 2.183679 5.929743 6.999365 5.025871 2.493530 4.618428 4.347697 0.000000 6.381426 5.360508 3.936800 3.455255 3.442473 2.184450 2.183658 1.095283 6.373304 7.764150 4.364594 4.347989 5.832976 2.516130 2.521511 0.000000 3.171661 2.768692 4.139284 5.017053 4.966751 6.364533 6.328410 6.937519 2.189622 1.106296 4.857654 4.775229 2.577561 7.134298 7.071342 8.024302 0.000000 2.565078 3.368960 4.674811 5.189959 5.797014 6.602038 7.088120 7.442881 2.149566 1.099811 4.704439 5.833693 3.571284 7.188892 7.966029 8.522190 1.792721 0.000000 3.194199 2.745618 4.122239 5.016171 4.936998 6.361906 6.303339 6.924096 2.192186 1.106204 4.868806 4.733526 2.532493 7.139106 7.040467 8.011630 1.792711 1.793635 0.000000 3.5720706 0.7638299 0.6318192 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2938 LenP2D= 10587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 8.90D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.424067672429 -439.382718776721 0.041348895708 -439.581843980402 -0.199125203681 -439.608750113190 -0.026906132787 -439.658167216612 -0.049417103423 -439.661167098527 -0.002999881914 -439.661345760457 -0.000178661930 -439.661386146274 -0.000040385817 -439.661387828946 -0.000001682672 -439.661413553998 -0.000025725052 -439.661413688005 -0.000000134006 -439.661413682014 0.000000005991 -439.661413703451 -0.000000021437 -439.661413704888 -0.000000001437 -439.661413704979 -0.000000000091 -439.661413704997 -0.000000000018 -439.661413704999 -0.000000000001 -439.661413705 17 4.380806486453e+02 -1.995390418741e+03 6.322286887236e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686804. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52685175e-03 -1.43834695e+00 -3.17165721e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009305164 0.052062445 0.000030224 0.011036902 -0.002711203 -0.000042485 0.007620095 0.008601766 0.000004291 -0.007675117 0.026028909 0.000003475 -0.004511331 -0.013560571 0.000002705 -0.003460276 0.001340034 -0.000004053 -0.004598450 -0.007006248 0.000007848 -0.016797577 0.004672520 0.000000312 0.006818137 -0.045225468 0.000031336 0.005368888 -0.003666320 -0.000358424 0.011570278 -0.002107953 0.000017566 0.003312793 -0.006958090 0.000009159 0.003673079 -0.003171496 -0.000049584 -0.000527798 0.006103631 -0.000001887 -0.004075073 -0.004996188 0.000003695 -0.006681938 0.001241897 -0.000005782 0.003177648 -0.006404147 0.005067124 0.002033883 0.002583144 0.000066285 0.003021020 -0.006826662 -0.004781806 0.052062445 0.011108653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.669676570444 -439.670002623467 -0.000326053022 -439.669889294958 0.000113328508 -439.670021954045 -0.000132659087 -439.670028596059 -0.000006642014 -439.670038143039 -0.000009546980 -439.670038008935 0.000000134104 -439.670038282239 -0.000000273304 -439.670038305323 -0.000000023084 -439.670038316206 -0.000000010883 -439.670038317727 -0.000000001521 -439.670038317751 -0.000000000025 -439.670038317756 -0.000000000004 -439.670038318 13 4.374437096434e+02 -1.979972744347e+03 6.249191032151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685327. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.741696 -14.046267 -10.012326 -9.957177 -9.912505 -9.910724 -9.909185 -9.906236 -9.903936 -9.899648 -0.954596 -0.866355 -0.771982 -0.698313 -0.677889 -0.657070 -0.576724 -0.558196 -0.516307 -0.488795 -0.443126 -0.431267 -0.411140 -0.395136 -0.390770 -0.374858 -0.364177 -0.356000 -0.348687 -0.319843 -0.317256 -0.304660 -0.270868 -0.227604 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0.24353 0.19026 -0.69233 -0.49352 0.36734 0.09501 -0.75494 0.50978 0.93359 -0.27741 0.56125 -1.86641 0.75662 -0.52693 0.59704 0.06785 0.37148 0.08806 -0.28710 0.17941 0.05326 -0.08220 -0.04455 -0.10155 0.01413 -0.01027 -0.12801 0.00495 0.00652 0.00454 0.00051 -0.00603 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 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 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 1.13252 0.85920 0.97377 0.86174 1.32875 1.03428 1.01451 0.44712 0.21682 0.38736 1.15916 0.83111 0.82441 0.74659 0.96949 0.98268 1.16531 0.10597 0.16939 0.48784 1.17441 0.81413 0.76769 0.29879 0.81291 0.94839 0.80406 -0.10759 -0.19790 0.20112 1.17436 0.81411 0.75228 0.54833 0.94364 0.91599 0.76344 0.07537 0.12345 0.23722 1.17434 0.81414 0.74741 0.54456 0.91667 0.91391 0.79571 0.10667 0.15518 0.26953 1.17443 0.81412 0.75637 0.53272 0.91480 0.93942 0.74579 -0.03317 0.11897 0.24808 1.17442 0.81417 0.75692 0.51331 0.91968 0.92896 0.75377 0.04186 0.05146 0.24346 1.17440 0.81420 0.75382 0.52757 0.93593 0.90583 0.76570 0.14243 -0.01543 0.25109 1.17458 0.81420 0.79358 0.24710 0.87678 0.86043 0.72955 0.08428 0.04336 0.16452 1.17419 0.81430 0.72485 0.72595 0.88883 0.92449 0.92419 0.18553 0.23404 0.20217 0.50552 0.18645 0.51556 0.26913 0.49819 0.19477 0.51552 0.25796 0.51596 0.25854 0.51558 0.25568 0.50489 0.25758 0.50473 0.22647 0.50526 0.25990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.256062 -0.441949 0.484005 -0.348181 -0.438116 -0.211526 -0.198006 -0.255539 0.211605 -0.798552 0.308031 0.215316 0.307038 0.226516 0.225504 0.228740 0.237539 0.268798 0.234841 0.00000 -3.69273137e-02 -1.51686355e+00 3.99531714e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0939 -3.8555 0.0102 3.8566 -51.9157 -54.6032 -62.8980 -9.2847 0.0212 0.0167 4.5566 1.8691 -6.4257 -9.2847 0.0212 0.0167 -12.2433 -6.6920 0.2727 -15.2307 -19.1573 0.1526 6.6580 0.7581 0.0066 -0.0242 -1659.5412 -399.4621 -73.1372 -15.7623 0.1547 3.2632 0.2466 0.6762 -0.1343 -373.9704 -335.2166 -90.9417 -0.1975 -0.0571 6.3900 0 -439.6700383 9.102E-9 3.216E-4 3.3877326,1.3896188,-4.7773514,-6.9029521,0.0157471,0.0124511 C01 [X(C8H9N1O1)] -0.0369273 -1.5168635 0.0039953 @ 0.000081054 0.000063027 0.000024431 0.000917106 0.000828433 -0.000020066 -0.000403757 -0.000413879 0.000010584 0.000309847 -0.000509923 -0.000006618 0.000126223 0.000174559 0.000004203 -0.000045172 0.000228069 0.000000263 -0.000218794 -0.000021899 -0.000001514 0.000414273 -0.000086760 -0.000002749 -0.000675931 -0.001344855 0.000014659 -0.000074349 0.000673564 -0.000026327 -0.000249417 0.000050908 -0.000004222 -0.000083019 0.000262231 -0.000001985 -0.000102408 0.000217924 0.000005730 -0.000099604 -0.000214375 0.000000993 0.000008216 0.000267208 -0.000002038 0.000136162 -0.000012809 0.000000634 0.000056511 0.000089517 -0.000223966 -0.000176197 -0.000331142 -0.000000823 0.000079257 0.000080202 0.000228811 126.0917 AuxInfo=1/0/N:10,8,6,7,4,5,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s4;s5;s2;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000085126 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,8,6,7,4,5,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s4;s5;s2;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31875.inp" -scrdir="/scratch/" chk=000085126-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 000085126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 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 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 (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| 0.001351 0.000324 0.140683 0.039497 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.696135e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.9398930413 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 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:10,8,6,7,4,5,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s4;s5;s2;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.351644 0.000000 3.001248 1.425394 0.000000 2.927073 2.503657 1.421346 0.000000 4.399259 2.430406 1.422486 2.458744 0.000000 4.291167 3.772895 2.443517 1.412116 2.813764 0.000000 5.400523 3.732355 2.456867 2.838660 1.409138 2.439360 0.000000 5.366407 4.265335 2.841521 2.464467 2.449032 1.414074 1.415031 0.000000 1.264842 1.400047 2.550220 3.085586 3.778522 4.492599 4.995144 5.293430 0.000000 2.458598 2.451080 3.841370 4.587772 4.837617 5.982041 6.177558 6.671296 1.531498 0.000000 2.209174 2.745277 2.174486 1.091398 3.443618 2.190532 3.929984 3.458985 2.791720 4.316023 0.000000 4.902824 2.639057 2.187862 3.454331 1.098861 3.912623 2.175175 3.442849 4.035655 4.784051 4.350246 0.000000 3.223654 1.023372 2.077972 3.381586 2.532307 4.521488 3.938666 4.758287 2.063442 2.501930 3.749283 2.289618 0.000000 4.719789 4.661660 3.431813 2.164370 3.909972 1.096224 3.434893 2.178414 5.168904 6.695346 2.510635 5.008833 5.492191 0.000000 6.433464 4.598692 3.445693 3.934589 2.169033 3.437372 1.095965 2.183679 5.929743 6.999365 5.025872 2.493530 4.618428 4.347697 0.000000 6.381426 5.360508 3.936800 3.455255 3.442472 2.184451 2.183658 1.095284 6.373304 7.764150 4.364595 4.347989 5.832977 2.516130 2.521511 0.000000 3.171661 2.768691 4.139283 5.017052 4.966751 6.364534 6.328409 6.937518 2.189621 1.106296 4.857654 4.775228 2.577561 7.134298 7.071342 8.024302 0.000000 2.565079 3.368960 4.674811 5.189959 5.797015 6.602038 7.088120 7.442881 2.149566 1.099811 4.704439 5.833692 3.571284 7.188893 7.966029 8.522190 1.792721 0.000000 3.194200 2.745619 4.122240 5.016171 4.936999 6.361907 6.303340 6.924097 2.192186 1.106204 4.868807 4.733526 2.532493 7.139107 7.040467 8.011630 1.792710 1.793635 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,8,6,7,4,5,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19O1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s1s2;s9;s4;s5;s2;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 3.5720708 0.7638299 0.6318193 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= 3081 NPrTT= 15813 LenC2= 2938 LenP2D= 10587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 8.90D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.440766673359 -439.349141948926 0.091624724433 -439.588168317403 -0.239026368477 -439.623014105514 -0.034845788111 -439.665129965756 -0.042115860242 -439.669641786305 -0.004511820549 -439.669941731636 -0.000299945331 -439.669984520132 -0.000042788496 -439.669986780293 -0.000002260161 -439.670012468686 -0.000025688393 -439.670012483792 -0.000000015107 -439.670012528464 -0.000000044671 -439.670012544019 -0.000000015555 -439.670012551909 -0.000000007890 -439.670012552084 -0.000000000176 -439.670012552102 -0.000000000017 -439.670012552104 -0.000000000003 -439.670012552 17 4.374438391322e+02 -1.979972973715e+03 6.249192289894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25685287. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25679692. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.91D+02 1.32D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 6.19D+01 2.13D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 3.86D-01 8.40D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 7.36D-05 1.09D-03. 36 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 1.52D-08 2.14D-05. 7 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 1.65D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 5.11D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 273 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.326 0.034 100.256 0.017 -0.004 43.890 248.859 11.740 220.846 -0.026 -0.002 64.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470.700S 2017-06-14T11:25:42.000+02:00 -18.74170 -14.04627 -10.01232 -9.95717 -9.91250 -9.91072 -9.90918 -9.90623 -9.90393 -9.89964 -0.95459 -0.86635 -0.77197 -0.69831 -0.67789 -0.65707 -0.57672 -0.55819 -0.51631 -0.48879 -0.44312 -0.43127 -0.41114 -0.39513 -0.39077 -0.37486 -0.36418 -0.35600 -0.34869 -0.31984 -0.31725 -0.30466 -0.27087 -0.22760 -0.20703 -0.19770 -0.05247 -0.03899 -0.00506 0.04253 0.08803 0.10158 0.10286 0.12405 0.12972 0.13818 0.14469 0.16394 0.17281 0.17502 0.18055 0.21298 0.22152 0.24318 0.24720 0.24915 0.27012 0.28359 0.29228 0.29748 0.30335 0.32028 0.33034 0.34629 0.35582 0.36198 0.37251 0.39015 0.39603 0.39676 0.40421 0.43335 0.43605 0.43644 0.47483 0.47965 0.50617 0.51607 0.57408 0.58452 0.60729 0.61800 0.64757 0.66092 0.68615 0.70614 0.76238 0.78453 0.81876 0.85271 0.89289 0.90927 0.91850 0.96347 0.97819 1.01035 1.03150 1.04518 1.06722 1.11694 1.13869 1.19078 1.22392 1.27287 1.34207 1.39873 1.48185 1.66422 22.28301 22.40581 22.54414 22.55634 22.60499 22.63104 22.67300 22.76822 31.48814 41.53882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.256072 -0.441959 0.484052 -0.348198 -0.438125 -0.211537 -0.197998 -0.255560 0.211647 -0.798565 0.308031 0.215317 0.307036 0.226507 0.225495 0.228743 0.237541 0.268802 0.234842 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 -0.256072 -0.134923 0.484052 -0.040166 -0.222808 0.014970 0.027497 -0.026816 0.211647 -0.057380 0.00000 1.46132043e-02 -1.51725959e+00 4.00679217e-03 1.43325756e+02 3.44780111e-02 1.00256463e+02 1.69774546e-02 -4.11903081e-03 4.38901552e+01 -35.5280 -0.0007 0.0005 0.0009 8.8078 11.4259 30.0771 71.5748 94.0844 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 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 -31.7424 71.5518 94.0307 168.3146 253.1633 326.9841 334.1713 409.3750 507.0154 519.3482 583.4928 613.9333 641.2490 652.9455 698.5283 770.0449 818.0604 844.6687 918.9685 925.8926 973.4422 981.8934 987.6244 1002.5995 1028.2257 1031.3734 1089.3291 1172.3511 1189.3904 1215.9515 1260.8020 1320.6801 1374.4653 1383.2363 1423.5324 1451.4915 1469.4875 1485.6040 1510.4464 1598.9974 1614.6336 1635.6173 2983.9832 3069.9082 3103.9981 3129.4685 3131.2549 3140.9269 3162.8060 3192.9322 3518.3761 1.1107 5.1351 3.0549 4.4365 3.7447 3.7773 6.0674 2.9340 2.7839 4.2743 3.0058 6.3922 1.1702 5.4830 1.9931 1.6944 4.4439 1.2692 1.4293 6.5415 1.3474 2.9495 2.3686 1.3044 2.0247 1.6562 1.5585 1.0536 1.1140 3.4396 1.9400 1.4881 1.2421 5.8433 2.1592 1.1525 1.0473 2.3222 2.0004 5.5960 5.8278 5.2244 1.0380 1.0985 1.0885 1.0867 1.0980 1.0934 1.0997 1.0952 1.0764 0.0007 0.0155 0.0159 0.0741 0.1414 0.2379 0.3992 0.2897 0.4216 0.6793 0.6030 1.4195 0.2835 1.3773 0.5730 0.5920 1.7522 0.5335 0.7112 3.3041 0.7523 1.6754 1.3612 0.7725 1.2612 1.0380 1.0896 0.8532 0.9285 2.9964 1.8170 1.5292 1.3825 6.5872 2.5780 1.4306 1.3325 3.0196 2.6890 8.4300 8.9517 8.2348 5.4455 6.0997 6.1790 6.2705 6.3431 6.3553 6.4817 6.5787 7.8504 0.0120 7.3545 1.3261 6.6907 1.0147 0.7158 0.8662 0.0147 25.4612 14.3175 0.7097 0.7428 46.9728 0.7001 52.5453 95.8371 0.2868 0.1699 14.6735 6.0907 0.1474 5.4717 13.3448 3.7426 10.1432 7.9629 14.8751 0.6635 3.3042 47.0891 37.6889 68.0339 37.1051 82.2258 121.8166 14.5815 19.7404 63.7799 268.2331 40.3529 51.5221 136.5680 9.1054 16.1105 16.6401 0.3727 7.3498 32.3430 22.8917 7.0712 11.2527 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.20 -0.47 -0.33 0.01 0.01 0.49 0.18 0.45 -0.37 0.00 0.00 0.37 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.33 0.00 0.00 0.27 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 0.34 0.00 0.00 0.05 0.07 -0.13 -0.26 0.00 0.00 -0.11 -0.06 0.13 -0.26 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 -0.32 0.27 0.17 -0.16 -0.01 0.00 -0.61 -0.25 -0.16 -0.14 0.26 0.03 0.00 -0.02 0.16 0.00 -0.02 0.15 0.00 -0.13 0.10 0.00 0.07 0.06 0.00 -0.17 -0.04 0.00 0.05 -0.09 0.00 -0.07 -0.13 0.00 0.07 0.03 0.00 -0.07 -0.23 0.00 -0.20 0.18 0.00 0.18 0.09 0.00 -0.07 0.15 0.00 -0.28 -0.07 0.00 0.13 -0.16 0.00 -0.09 -0.23 0.00 -0.20 -0.24 0.01 0.09 -0.41 -0.01 -0.22 -0.26 0.01 0.00 0.00 0.01 0.00 0.00 0.27 0.00 0.00 -0.08 0.00 0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.27 0.00 0.00 -0.34 0.00 0.00 0.45 0.00 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