Gaussian 09 GINC-KIMIK2022 CBGUSER 000066301 EM64L-G09RevD.01 31-May-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 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15042.inp" -scrdir="/scratch/" chk=000066301.chk nprocshared=4 mem=7GB #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 000066301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 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 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 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 4 10 5 11 6 15 16 7 8 7 9 8 9 12 13 14 17 18 19 20 21 22 1.3611 1.4267 1.361 1.4268 1.4104 1.0113 1.0114 1.395 1.3949 1.3949 1.395 1.3948 1.3949 1.0851 1.0875 1.0854 1.0954 1.0953 1.095 1.0953 1.0953 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|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 A35 4 5 6 6 15 1 1 7 2 2 7 3 3 8 4 4 5 4 4 6 5 5 6 1 1 1 17 17 18 2 2 2 20 20 21 1 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 11 11 11 11 11 11 10 11 15 16 16 7 8 8 7 9 9 8 9 9 5 12 12 6 13 13 6 14 14 17 18 19 18 19 19 20 21 22 21 22 22 117.0649 117.0793 120.1092 120.008 119.8828 120.0158 119.9854 119.9987 119.9856 120.0163 119.9981 120.0214 119.9858 119.9928 119.9941 123.4848 116.5211 120.0079 119.629 120.3631 120.0085 123.0895 116.902 111.5678 111.5654 107.1581 112.2983 106.9489 106.9424 111.5683 111.5732 107.1456 112.3283 106.9337 106.9278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 11 11 5 5 5 15 15 16 16 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 3 3 9 9 3 3 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 10 10 10 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 7 8 17 18 19 7 9 20 21 22 8 9 8 9 5 12 5 12 6 13 6 13 4 12 4 12 6 14 6 14 4 13 4 13 5 14 5 14 -0.024 179.9998 -63.2446 63.2631 -179.9953 179.934 -0.0035 63.2882 -63.2659 -179.9866 179.96 -0.0446 0.048 -179.9567 -179.981 0.0305 -0.0047 -179.9932 179.981 -0.0195 0.0047 -179.9958 -179.9375 0.0517 0.0 179.9892 179.9422 -0.0504 0.0047 -179.9879 179.9954 -0.0041 0.0 -179.9994 179.9999 -0.007 -0.0047 179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3716 LenP2D= 13052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.54D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01338 0.01339 0.01555 0.01555 0.01972 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02164 0.02165 0.02206 0.02207 0.10003 0.10253 0.10662 0.10666 0.14276 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16125 0.16351 0.20296 0.23502 0.23593 0.24149 0.25000 0.25041 0.25132 0.30418 0.34159 0.34197 0.34203 0.34208 0.34238 0.34364 0.35123 0.35366 0.35806 0.39125 0.41470 0.42494 0.43234 0.43933 0.45463 0.45752 0.45765 0.46472 0.46612 0.47279 0.52730 0.55243 RFO step: Lambda=-1.94893945D-05 EMin= 1.33760063D-02 1 2 3 0.00168939 0.00000330 0.00000000 0.00000239 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 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 2.65431 2.76017 2.65719 2.75866 2.64193 1.91795 1.91828 2.66815 2.67261 2.67826 2.66570 2.67711 2.69938 2.06322 2.06808 2.06809 2.09408 2.09408 2.07974 2.09491 2.09490 2.07967 2.05152 2.05281 2.11059 2.10440 2.06819 2.15772 2.00293 2.12253 1.99660 2.15877 2.12782 2.09971 2.08833 2.09514 2.06030 2.15074 2.07214 2.08491 2.07726 2.12101 2.07566 2.11945 2.08808 1.94553 1.94553 1.83828 1.90595 1.91374 1.91373 1.94597 1.94597 1.83934 1.90719 1.91207 1.91209 -0.00014 3.14147 -1.06726 1.06745 -3.14150 3.14147 -0.00019 1.06866 -1.06828 -3.14141 3.14116 -0.00048 0.00044 -3.14119 3.14159 0.00004 -0.00001 -3.14157 3.14155 -0.00004 -0.00003 3.14156 3.14159 -0.00004 0.00006 -3.14157 -3.14159 0.00000 -0.00007 3.14153 3.14157 -0.00002 0.00002 -3.14157 -3.14153 0.00007 0.00002 -3.14157 0.00118 0.00088 0.00141 0.00077 0.00011 -0.00002 -0.00001 -0.00031 -0.00007 0.00002 -0.00041 -0.00058 -0.00003 -0.00018 -0.00004 -0.00022 -0.00023 -0.00023 -0.00015 -0.00022 -0.00022 -0.00014 -0.00006 0.00041 0.00002 0.00009 -0.00011 0.00033 -0.00037 0.00004 -0.00046 0.00046 0.00000 0.00024 -0.00007 -0.00017 -0.00015 0.00030 -0.00015 0.00014 -0.00023 0.00008 0.00014 0.00012 -0.00025 -0.00013 -0.00013 -0.00028 0.00024 0.00015 0.00015 -0.00008 -0.00008 -0.00039 0.00025 0.00015 0.00015 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00010 -0.00010 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 0.00000 0.00000 0.00000 0.00000 0.00146 0.00170 0.00161 0.00176 -0.00049 -0.00005 0.00001 -0.00115 -0.00022 -0.00014 -0.00149 -0.00084 -0.00011 -0.00067 -0.00034 -0.00052 -0.00022 -0.00022 -0.00056 -0.00019 -0.00019 -0.00055 -0.00219 -0.00202 0.00037 0.00038 -0.00075 -0.00005 -0.00076 0.00081 -0.00016 -0.00080 0.00095 0.00066 -0.00013 -0.00053 -0.00127 0.00057 0.00069 0.00000 -0.00044 0.00044 0.00003 -0.00065 0.00062 -0.00060 -0.00060 0.00017 -0.00069 0.00091 0.00091 -0.00052 -0.00051 0.00021 -0.00072 0.00082 0.00082 0.00001 0.00000 0.00087 -0.00088 0.00000 0.00004 0.00000 -0.00085 0.00084 -0.00001 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00200 0.00174 0.00241 0.00138 0.00038 0.00002 0.00001 -0.00023 0.00019 0.00036 -0.00023 -0.00073 0.00035 0.00000 0.00012 -0.00017 -0.00047 -0.00047 -0.00015 -0.00047 -0.00047 -0.00013 -0.00036 0.00169 0.00005 0.00045 -0.00050 0.00119 -0.00137 0.00019 -0.00227 0.00222 0.00006 0.00088 -0.00022 -0.00066 -0.00049 0.00157 -0.00108 0.00048 -0.00119 0.00071 0.00042 0.00109 -0.00151 -0.00054 -0.00054 -0.00263 0.00217 0.00071 0.00071 -0.00022 -0.00021 -0.00355 0.00247 0.00067 0.00066 0.00003 0.00005 -0.00103 0.00100 -0.00001 -0.00005 0.00007 0.00139 -0.00150 -0.00005 0.00013 0.00014 -0.00011 -0.00011 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00002 0.00005 0.00008 -0.00007 -0.00004 -0.00006 -0.00005 0.00007 0.00008 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00346 0.00344 0.00402 0.00314 -0.00011 -0.00003 0.00002 -0.00138 -0.00003 0.00022 -0.00172 -0.00156 0.00023 -0.00067 -0.00021 -0.00069 -0.00069 -0.00069 -0.00071 -0.00066 -0.00066 -0.00068 -0.00254 -0.00033 0.00042 0.00084 -0.00125 0.00113 -0.00213 0.00100 -0.00243 0.00142 0.00101 0.00154 -0.00035 -0.00119 -0.00175 0.00214 -0.00039 0.00048 -0.00163 0.00115 0.00045 0.00044 -0.00089 -0.00114 -0.00114 -0.00247 0.00147 0.00162 0.00162 -0.00074 -0.00072 -0.00334 0.00175 0.00149 0.00148 0.00005 0.00005 -0.00015 0.00012 -0.00002 -0.00002 0.00007 0.00054 -0.00067 -0.00006 0.00015 0.00016 -0.00014 -0.00013 0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00001 0.00005 -0.00007 -0.00003 -0.00002 -0.00002 0.00007 0.00007 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 2.65777 2.76361 2.66121 2.76180 2.64183 1.91792 1.91830 2.66677 2.67258 2.67848 2.66398 2.67555 2.69961 2.06255 2.06786 2.06740 2.09339 2.09339 2.07902 2.09425 2.09424 2.07900 2.04897 2.05248 2.11101 2.10524 2.06694 2.15885 2.00080 2.12353 1.99417 2.16019 2.12883 2.10125 2.08798 2.09395 2.05855 2.15288 2.07175 2.08539 2.07563 2.12216 2.07611 2.11989 2.08718 1.94439 1.94439 1.83582 1.90742 1.91536 1.91536 1.94523 1.94524 1.83600 1.90894 1.91356 1.91357 -0.00009 3.14152 -1.06741 1.06757 -3.14152 3.14145 -0.00012 1.06920 -1.06895 -3.14147 3.14131 -0.00031 0.00030 -3.14133 -3.14157 0.00002 0.00000 -3.14159 3.14159 -0.00003 0.00001 3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 3.14154 -0.00002 -0.00002 -3.14158 -3.14155 0.00004 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001408 0.000280 0.005285 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.413350e-05 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 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 4 10 5 11 6 15 16 7 8 7 9 8 9 12 13 14 17 18 19 20 21 22 1.4046 1.4606 1.4061 1.4598 1.3981 1.0149 1.0151 1.4119 1.4143 1.4173 1.4106 1.4167 1.4285 1.0918 1.0944 1.0944 1.1081 1.1081 1.1005 1.1086 1.1086 1.1005 -DE/DX = 0.0012|-DE/DX = 0.0009|-DE/DX = 0.0014|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 A35 4 5 6 6 15 1 1 7 2 2 7 3 3 8 4 4 5 4 4 6 5 5 6 1 1 1 17 17 18 2 2 2 20 20 21 1 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 11 11 11 11 11 11 10 11 15 16 16 7 8 8 7 9 9 8 9 9 5 12 12 6 13 13 6 14 14 17 18 19 18 19 19 20 21 22 21 22 22 117.5433 117.6172 120.928 120.5734 118.4985 123.6282 114.7596 121.6123 114.3967 123.6882 121.9151 120.3046 119.6527 120.0427 118.0467 123.2285 118.7248 119.4565 119.0184 121.5251 118.9267 121.4353 119.638 111.4707 111.4706 105.3259 109.2027 109.6491 109.6487 111.496 111.4956 105.3864 109.2741 109.5536 109.5545 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-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 10 10 4 4 4 11 11 5 5 5 15 15 16 16 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 3 3 9 9 3 3 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 4 4 10 10 10 5 5 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 9 9 9 7 8 17 18 19 7 9 20 21 22 8 9 8 9 5 12 5 12 6 13 6 13 4 12 4 12 6 14 6 14 4 13 4 13 5 14 5 -0.0079 179.9927 -61.1493 61.1603 -179.9947 179.9929 -0.0108 61.2297 -61.2081 -179.9896 179.9752 -0.0273 0.0254 -179.9772 -180.0 0.002 -0.0007 -179.9986 179.9978 -0.0024 -0.0017 179.9982 -180.0002 -0.0022 0.0034 180.0015 180.0003 0.0002 -0.0037 -180.0038 179.9988 -0.001 0.0014 -179.9985 -179.9962 0.0039 0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773617 0.000000 4.816327 4.816247 0.000000 1.361113 3.658536 3.705389 0.000000 3.658826 1.361043 3.705151 2.416074 0.000000 3.658558 3.658784 1.410365 2.416103 2.416155 0.000000 2.387113 2.386627 4.200353 1.394998 1.394927 2.789989 0.000000 2.386693 4.150821 2.429643 1.394937 2.789778 1.394828 2.416139 0.000000 4.150852 2.387024 2.429232 2.789740 1.394959 1.394857 2.416089 2.415851 0.000000 1.426688 4.912037 6.066793 2.378062 4.103501 4.793223 2.708811 3.670690 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AuxInfo=1/0/N:10,11,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855497 0.000000 4.815153 4.925151 0.000000 1.404598 3.670165 3.726270 0.000000 3.743791 1.406126 3.722117 2.425691 0.000000 3.685223 3.763046 1.398051 2.444935 2.445327 0.000000 2.482541 2.373219 4.249249 1.411925 1.417273 2.851204 0.000000 2.374245 4.223130 2.441367 1.414285 2.820018 1.416666 2.467209 0.000000 4.228894 2.483438 2.443576 2.827312 1.410626 1.428451 2.472322 2.464481 0.000000 1.460618 5.067007 6.134534 2.450241 4.280234 4.893462 2.864432 3.714083 5.129116 0.000000 6.162666 1.459820 5.160705 4.875990 2.451808 4.295417 3.714530 5.124220 2.867780 6.496402 0.000000 2.799833 2.543411 5.340348 2.207953 2.165195 3.942408 1.091808 3.472127 3.444891 2.588628 4.000882 0.000000 2.553360 5.316172 2.708252 2.167828 3.914071 2.196794 3.445808 1.094380 3.466716 4.011262 6.201999 4.365758 0.000000 5.322733 2.771412 2.674357 3.921666 2.190389 2.187302 3.467318 3.452270 1.094386 6.203250 2.558490 4.348345 4.370426 0.000000 5.729535 5.062941 1.014935 4.548416 4.052309 2.107888 4.847682 3.365174 2.652441 6.991654 5.004982 5.917725 3.720163 2.448494 0.000000 4.916287 5.822767 1.015109 4.056649 4.544593 2.104447 4.847054 2.652299 3.368220 6.327551 6.150372 5.930059 2.487804 3.686949 1.744620 0.000000 2.132194 4.821424 6.414637 2.775606 4.205317 5.126490 2.849960 4.087629 5.181277 1.108139 6.253440 2.377404 4.513715 6.211281 7.210920 6.695872 0.000000 2.132195 4.821481 6.414790 2.775685 4.205408 5.126617 2.850009 4.087752 5.181386 1.108141 6.253567 2.377388 4.513850 6.211383 7.210976 6.695933 1.806582 0.000000 2.048014 6.167328 6.862002 3.329605 5.348174 5.717333 3.939199 4.421879 6.111272 1.100549 7.594364 3.682094 4.477320 7.198595 7.776113 6.919843 1.805369 1.805367 0.000000 6.433899 2.132145 4.921980 5.109684 2.778281 4.219307 4.090745 5.178542 2.855238 6.889791 1.108577 4.506011 6.214309 2.352380 4.665448 5.915245 6.812780 6.568815 7.970630 0.000000 6.433673 2.132139 4.921761 5.109459 2.778121 4.219091 4.090570 5.178294 2.855076 6.889553 1.108575 4.505867 6.214040 2.352321 4.665418 5.915115 6.568446 6.812692 7.970374 1.808093 0.000000 6.903308 2.048105 6.260658 5.701763 3.331622 5.364339 4.420800 6.106330 3.942446 7.044058 1.100516 4.464992 7.195766 3.652020 6.093610 7.248241 6.716737 6.716880 8.142466 1.804639 1.804647 0.000000 1.3435953 0.8403643 0.5205070 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3702 LenP2D= 12941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.759512848634 -515.830522342546 -0.071009493913 -515.947865415030 -0.117343072483 -515.948828688945 -0.000963273916 -515.953486692126 -0.004658003180 -515.953879965756 -0.000393273630 -515.953883590174 -0.000003624418 -515.953884973928 -0.000001383754 -515.953934463021 -0.000049489093 -515.953934559367 -0.000000096345 -515.953934571478 -0.000000012112 -515.953934614880 -0.000000043402 -515.953934617078 -0.000000002198 -515.953934617168 -0.000000000090 -515.953934617177 -0.000000000010 -515.953934617175 0.000000000003 -515.953934617 16 5.141865636721e+02 -2.418078005416e+03 7.815375833256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02710602e-01 -3.22167954e-01 3.01584793e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026768374 -0.020611568 -0.000029414 0.003976337 0.034792579 0.000030040 0.004359474 0.011843258 0.000004917 -0.020817448 0.007878531 0.000059307 -0.000192490 -0.027266041 -0.000099739 -0.002120227 -0.025535827 0.000000869 -0.006865897 0.024535269 0.000017976 0.018609159 -0.013830340 -0.000013941 -0.015116515 -0.007579130 0.000027759 0.018022822 0.009060779 -0.000025102 -0.015967588 0.011647987 -0.000029182 0.002657564 0.003552651 -0.000003393 0.004639271 -0.003193749 -0.000001685 -0.005556110 0.002032855 0.000001603 -0.002570517 -0.002428135 0.000001512 0.000422029 -0.003329466 -0.000003241 -0.005710433 0.006223189 -0.003636633 -0.005730200 0.006245132 0.003673336 0.005201737 -0.004431274 -0.000008596 -0.002607902 -0.008107517 0.003970252 -0.002573998 -0.008100472 -0.003942347 0.001172558 0.006601287 0.000005704 0.034792579 0.010473990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -515.966367877926 -515.966522516081 -0.000154638155 -515.966514736166 0.000007779915 -515.966578526325 -0.000063790159 -515.966579350657 -0.000000824332 -515.966635075059 -0.000055724402 -515.966635075294 -0.000000000235 -515.966635187315 -0.000000112021 -515.966635227860 -0.000000040545 -515.966635230147 -0.000000002286 -515.966635230288 -0.000000000142 -515.966635230307 -0.000000000018 -515.966635230296 0.000000000010 -515.966635230 13 5.134850039550e+02 -2.395445127666e+03 7.707424990708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781837 -18.778343 -14.000065 -9.954003 -9.951266 -9.944841 -9.944055 -9.939263 -9.885809 -9.879685 -9.878198 -0.958093 -0.954399 -0.831958 -0.748848 -0.678233 -0.661458 -0.625203 -0.618840 -0.540660 -0.528940 -0.482186 -0.473562 -0.432423 -0.426022 -0.415375 -0.407052 -0.405043 -0.399276 -0.375858 -0.354449 -0.337650 -0.329461 -0.325098 -0.289695 -0.285038 -0.274476 -0.270883 -0.209720 -0.174993 -0.160597 -0.006661 -0.000350 0.050882 0.057107 0.064683 0.095209 0.101147 0.111418 0.113313 0.125271 0.155398 0.171573 0.173319 0.175427 0.178686 0.185515 0.196374 0.211847 0.228182 0.237773 0.243569 0.249205 0.256633 0.281839 0.297152 0.302694 0.306839 0.313548 0.315310 0.356181 0.358599 0.360989 0.368041 0.369719 0.412426 0.416019 0.426964 0.429393 0.434843 0.438817 0.450814 0.469505 0.485846 0.531823 0.534072 0.578763 0.596720 0.618870 0.661987 0.668070 0.688286 0.711478 0.771987 0.775967 0.790495 0.807438 0.819030 0.865201 0.866869 0.920437 0.933815 0.948154 0.996195 1.041301 1.051474 1.051786 1.057398 1.069752 1.089498 1.099858 1.121254 1.144972 1.190378 1.221250 1.278527 1.342243 1.409170 1.475754 1.765530 1.836623 22.276634 22.518723 22.524150 22.561798 22.565269 22.697656 22.714283 22.794714 31.500503 41.554312 41.588455 29.116500 29.116529 22.047192 15.957058 15.957432 15.957918 15.958398 15.958401 15.954058 15.953524 15.953857 2.533139 2.544360 1.853730 1.655354 1.697183 1.683638 1.648812 1.638056 1.593037 1.630556 1.533976 1.388670 1.488409 1.396617 1.585985 1.447935 1.149644 1.157989 1.426713 1.360114 1.053485 1.405789 1.443656 1.436716 1.562958 2.170879 2.201517 1.944591 1.664754 1.513372 1.671018 1.669230 1.888543 1.844411 1.333060 1.129355 1.196378 1.527585 1.199186 1.841502 1.279161 1.372444 1.183976 1.651870 1.167684 1.708963 1.875410 1.958835 1.854398 1.125927 1.135314 1.222967 1.438410 1.409356 1.787141 1.337439 1.311391 1.723170 2.136535 1.528900 1.311242 1.452251 1.447655 1.963147 2.176377 1.818027 1.540937 2.811063 2.813175 1.521915 1.686470 2.420148 1.511943 2.263997 1.960517 2.372939 1.989800 2.701812 2.447840 2.021563 2.461913 2.629547 2.769914 2.604609 2.496124 2.721203 2.787803 2.996482 3.011325 3.146468 2.705077 2.813962 2.897542 2.712602 2.493698 2.754292 2.493286 2.644532 2.708282 3.008540 2.997778 2.665292 2.785971 2.783772 2.736536 2.830109 3.293537 3.235903 5.327747 5.432373 57.410659 57.391173 57.390744 57.403449 57.406034 57.399110 57.398273 57.382565 80.071041 105.842634 105.840583 5.134850039550D+02 PT386S 2017-05-31T00:02:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C H H H H H H H H H H H -0.248000 -0.246746 -0.723060 0.449201 0.393439 0.627826 -0.591816 -0.628539 -0.643149 -0.561289 -0.560713 0.265489 0.240721 0.237855 0.297823 0.304156 0.224663 0.224695 0.246139 0.221944 0.221964 0.247396 0.00000 -9.94484 -9.94405 -9.93926 -9.88581 -9.87968 -9.87820 -0.95809 -0.95440 -0.83196 -0.74885 -0.67823 -0.66146 -0.62520 -0.61884 -0.54066 -0.52894 -0.48219 -0.47356 -0.43242 -0.42602 -0.41537 -0.40705 -0.40504 -0.39928 -0.37586 -0.35445 -0.33765 -0.32946 -0.32510 -0.28970 -0.28504 -0.27448 -0.27088 -0.20972 -0.17499 -0.16060 -0.00666 -0.00035 0.05088 0.05711 0.06468 0.09521 0.10115 0.11142 0.11331 0.12527 0.15540 0.17157 0.17332 0.17543 0.17869 0.18551 0.19637 0.21185 0.22818 0.23777 0.24357 0.24921 0.25663 0.28184 0.29715 0.30269 0.30684 0.31355 0.31531 0.35618 0.35860 0.36099 0.36804 0.36972 0.41243 0.41602 0.42696 0.42939 0.43484 0.43882 0.45081 0.46950 0.48585 0.53182 0.53407 0.57876 0.59672 0.61887 0.66199 0.66807 0.68829 0.71148 0.77199 0.77597 0.79049 0.80744 0.81903 0.86520 0.86687 0.92044 0.93382 0.94815 0.99620 1.04130 1.05147 1.05179 1.05740 1.06975 1.08950 1.09986 1.12125 1.14497 1.19038 1.22125 1.27853 1.34224 1.40917 1.47575 1.76553 1.83662 22.27663 22.51872 22.52415 22.56180 22.56527 22.69766 22.71428 22.79471 31.50050 41.55431 41.58845 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 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0.00585 -0.00352 0.00610 0.00183 0.00083 0.00767 -0.00712 0.00021 0.00005 0.00013 0.00019 0.00085 0.00216 0.00230 0.00018 -0.00103 0.00046 0.00072 -0.00718 0.00062 0.00022 -0.00431 0.00231 0.00233 0.01037 -0.01345 -0.01204 -0.02319 0.02526 -0.00502 0.01894 0.02223 -0.00459 0.02148 -0.00001 0.00000 0.14826 0.09570 -0.00002 0.05829 -0.02228 0.00004 0.00001 -0.10774 0.00038 0.00002 -0.00002 0.00000 0.00000 0.00002 0.03101 0.03903 0.00429 -0.38170 -0.52395 -0.45181 0.14035 0.00011 -0.82273 0.32235 -0.00186 -1.47544 0.00001 -0.11897 0.55598 -0.05102 -0.45914 0.00002 -0.00010 -0.31582 -0.36389 0.29561 0.41712 -0.00056 0.40783 0.01769 0.68870 1.36124 0.58453 -0.00298 -0.00327 -0.89917 0.63884 -0.54840 0.00054 -0.21361 0.08706 -0.00024 0.08912 0.34905 -0.00008 -0.96359 -0.00780 -0.30282 0.22850 -0.57223 0.20750 -0.45617 -0.38074 0.45826 0.00010 0.21638 0.11162 -0.44067 0.00085 0.14810 -1.60888 0.11918 0.24156 0.00274 0.29642 -0.58548 -0.01176 -0.31656 0.00000 1.29181 -1.23255 0.00867 0.69135 -1.18311 1.88441 -0.36356 0.00207 0.73771 -0.28967 0.13869 -0.32284 0.25656 -0.05881 -0.10402 -0.04717 -0.01514 -0.05127 0.05917 -0.04211 -0.05939 -0.00642 -0.01043 0.00903 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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|21 H 1S|2S|22 H 1S|2S 1.13232 0.85937 0.94430 0.90219 1.03576 1.08110 1.31499 0.25527 0.27150 0.48367 1.13233 0.85937 0.94462 0.90274 0.97897 1.13658 1.31544 0.15964 0.36523 0.48351 1.15902 0.83143 0.80942 0.75744 0.97429 0.94936 1.23328 0.22163 0.19962 0.57842 1.17449 0.81402 0.77908 0.29717 0.76070 0.96088 0.80130 -0.04178 -0.16782 0.20459 1.17449 0.81395 0.77729 0.31728 0.88080 0.83792 0.80262 -0.11198 -0.08135 0.19761 1.17445 0.81406 0.76879 0.31306 0.94000 0.83747 0.77401 -0.30203 -0.08828 0.18324 1.17420 0.81418 0.73488 0.54397 0.88550 0.92581 0.86510 0.11290 0.18297 0.30920 1.17420 0.81419 0.73408 0.55922 0.89987 0.90451 0.86675 0.14213 0.21893 0.28503 1.17419 0.81420 0.73233 0.54519 0.91191 0.88731 0.87658 0.14444 0.18582 0.32615 1.17435 0.81432 0.74807 0.68523 0.93185 0.73903 0.96434 0.20668 0.08012 0.19163 1.17435 0.81432 0.74775 0.68461 0.70026 0.97278 0.96240 0.06400 0.22814 0.18851 0.51085 0.22862 0.51092 0.24925 0.51504 0.25501 0.49668 0.20109 0.49580 0.19716 0.51169 0.26761 0.51169 0.26761 0.51358 0.24704 0.51176 0.27058 0.51176 0.27057 0.51340 0.24500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C H H H H H H H H H H H -0.280470 -0.278426 -0.713896 0.417353 0.391373 0.585245 -0.548699 -0.598912 -0.598126 -0.535627 -0.537116 0.260536 0.239831 0.229950 0.302237 0.307036 0.220706 0.220704 0.239373 0.217656 0.217664 0.241606 0.00000 -8.07837859e-01 -4.21839948e-01 3.04540305e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0533 -1.0722 0.0008 2.3164 -50.9587 -53.1780 -70.3283 7.1423 -0.0008 -0.0064 7.1963 4.9770 -12.1733 7.1423 -0.0008 -0.0064 -24.2996 -52.3182 0.0159 2.3088 20.7706 -0.0009 3.1268 4.8138 0.0257 0.0083 -1411.2533 -819.4774 -86.6286 33.5203 -0.0509 28.1634 -0.0411 -0.0587 0.0409 -352.9928 -290.8086 -203.9750 -0.0077 -0.0307 -2.2864 0 -515.9666352 5.493E-9 4.931E-4 5.3502937,3.7002765,-9.0505702,5.3100939,-0.0005867,-0.0047784 C01 [X(C8H11N1O2)] -0.8078379 -0.4218399 0.0003045 @ 0.000986210 -0.000999647 -0.000001747 0.000070448 0.001352926 -0.000002573 -0.000069589 0.000045753 0.000006650 -0.001488579 0.000282066 0.000000249 0.000402687 -0.001734589 0.000007310 0.000571295 -0.000084246 -0.000002809 0.000482381 0.000085147 -0.000003626 -0.000650252 -0.000009607 0.000001415 0.000211957 0.000554936 -0.000001173 0.000307596 0.001563341 0.000001631 -0.001418702 -0.000458303 0.000001018 -0.000260759 -0.000112914 0.000000545 0.000083045 0.000130143 0.000000403 0.000248857 -0.000133262 -0.000001028 0.000036952 -0.000063178 -0.000002505 -0.000083609 -0.000057948 -0.000002186 0.000041087 -0.000256705 0.000104365 0.000041273 -0.000257038 -0.000105268 -0.000169709 -0.000189199 0.000000095 0.000182533 0.000181716 -0.000095564 0.000181210 0.000182615 0.000094907 0.000293668 -0.000022004 -0.000000110 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000066301 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15434.inp" -scrdir="/scratch/" chk=000066301-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 000066301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 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 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| 0.001737 0.000493 0.006723 0.002234 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.647996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.2510155605 132 308 132 41 41 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 22 22 22 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855497 0.000000 4.815154 4.925151 0.000000 1.404598 3.670165 3.726271 0.000000 3.743791 1.406126 3.722117 2.425690 0.000000 3.685223 3.763046 1.398052 2.444935 2.445327 0.000000 2.482541 2.373218 4.249249 1.411925 1.417272 2.851204 0.000000 2.374244 4.223130 2.441368 1.414285 2.820018 1.416667 2.467209 0.000000 4.228893 2.483437 2.443576 2.827311 1.410626 1.428451 2.472322 2.464482 0.000000 1.460618 5.067008 6.134535 2.450242 4.280234 4.893462 2.864433 3.714082 5.129116 0.000000 6.162666 1.459820 5.160705 4.875989 2.451808 4.295416 3.714529 5.124220 2.867779 6.496402 0.000000 2.799832 2.543412 5.340348 2.207952 2.165195 3.942408 1.091808 3.472127 3.444891 2.588628 4.000882 0.000000 2.553360 5.316172 2.708252 2.167828 3.914070 2.196794 3.445808 1.094380 3.466716 4.011262 6.201998 4.365758 0.000000 5.322732 2.771412 2.674356 3.921666 2.190390 2.187302 3.467318 3.452270 1.094386 6.203250 2.558490 4.348346 4.370426 0.000000 5.729534 5.062941 1.014935 4.548416 4.052309 2.107888 4.847682 3.365174 2.652442 6.991655 5.004982 5.917726 3.720163 2.448494 0.000000 4.916287 5.822767 1.015109 4.056650 4.544593 2.104447 4.847054 2.652299 3.368220 6.327551 6.150371 5.930060 2.487804 3.686948 1.744619 0.000000 2.132193 4.821425 6.414638 2.775606 4.205317 5.126490 2.849961 4.087628 5.181277 1.108139 6.253440 2.377404 4.513715 6.211281 7.210920 6.695872 0.000000 2.132195 4.821481 6.414790 2.775685 4.205408 5.126617 2.850009 4.087752 5.181386 1.108142 6.253567 2.377387 4.513851 6.211384 7.210976 6.695934 1.806582 0.000000 2.048013 6.167328 6.862002 3.329605 5.348173 5.717333 3.939199 4.421878 6.111271 1.100548 7.594363 3.682094 4.477320 7.198594 7.776113 6.919843 1.805368 1.805367 0.000000 6.433898 2.132144 4.921980 5.109683 2.778281 4.219306 4.090744 5.178541 2.855237 6.889791 1.108577 4.506011 6.214308 2.352379 4.665448 5.915244 6.812780 6.568814 7.970630 0.000000 6.433673 2.132139 4.921761 5.109459 2.778121 4.219091 4.090569 5.178295 2.855076 6.889554 1.108576 4.505867 6.214039 2.352321 4.665419 5.915115 6.568446 6.812692 7.970374 1.808093 0.000000 6.903307 2.048105 6.260658 5.701763 3.331622 5.364339 4.420800 6.106330 3.942446 7.044058 1.100516 4.464992 7.195766 3.652020 6.093610 7.248241 6.716738 6.716880 8.142466 1.804639 1.804648 0.000000 C8H11NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,7,6,4,5,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2;s3;s4s5;s4s6;s5s6;s1;s2;s7;s8;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3435954 0.8403643 0.5205070 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= 3916 NPrTT= 19965 LenC2= 3702 LenP2D= 12941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.784559462115 -515.848293397246 -0.063733935131 -515.959667762830 -0.111374365584 -515.961794681518 -0.002126918688 -515.965999461859 -0.004204780342 -515.966560608337 -0.000561146478 -515.966566668382 -0.000006060045 -515.966568911989 -0.000002243607 -515.966633678576 -0.000064766588 -515.966633741880 -0.000000063304 -515.966633794357 -0.000000052476 -515.966633816338 -0.000000021981 -515.966633819404 -0.000000003066 -515.966633819498 -0.000000000095 -515.966633819514 -0.000000000015 -515.966633819516 -0.000000000002 -515.966633820 16 5.134850348944e+02 -2.395445261402e+03 7.707425771274e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 2.53D+02 9.94D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 7.21D+01 1.58D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 4.27D-01 7.67D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 2.08D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 1.76D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 8.86D-13 1.36D-07. 2 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 5.50D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 313 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.715 -4.044 124.007 -0.005 -0.005 53.219 234.716 -7.301 240.799 -0.011 -0.008 78.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT653.700S 2017-05-31T00:05:18.000+02:00 -18.78184 -18.77834 -14.00006 -9.95400 -9.95126 -9.94484 -9.94405 -9.93926 -9.88581 -9.87968 -9.87819 -0.95809 -0.95440 -0.83196 -0.74885 -0.67823 -0.66146 -0.62520 -0.61884 -0.54066 -0.52894 -0.48218 -0.47356 -0.43242 -0.42602 -0.41537 -0.40705 -0.40504 -0.39928 -0.37586 -0.35445 -0.33765 -0.32946 -0.32510 -0.28969 -0.28504 -0.27448 -0.27088 -0.20972 -0.17499 -0.16060 -0.00666 -0.00035 0.05088 0.05711 0.06468 0.09521 0.10115 0.11142 0.11331 0.12527 0.15540 0.17157 0.17332 0.17543 0.17869 0.18551 0.19638 0.21185 0.22818 0.23777 0.24357 0.24921 0.25664 0.28184 0.29715 0.30272 0.30684 0.31355 0.31531 0.35618 0.35861 0.36099 0.36804 0.36972 0.41243 0.41604 0.42697 0.42939 0.43485 0.43882 0.45084 0.46950 0.48585 0.53182 0.53407 0.57876 0.59672 0.61887 0.66199 0.66806 0.68828 0.71148 0.77199 0.77597 0.79050 0.80744 0.81903 0.86520 0.86687 0.92044 0.93381 0.94815 0.99620 1.04130 1.05147 1.05179 1.05740 1.06975 1.08950 1.09985 1.12126 1.14497 1.19038 1.22125 1.27853 1.34224 1.40917 1.47575 1.76553 1.83662 22.27664 22.51872 22.52415 22.56180 22.56527 22.69766 22.71428 22.79472 31.50050 41.55431 41.58846 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 22 O O N C C C C C C C C H H H H H H H H H H H -0.280467 -0.278425 -0.713901 0.417325 0.391385 0.585249 -0.548682 -0.598909 -0.598133 -0.535636 -0.537114 0.260536 0.239827 0.229955 0.302238 0.307037 0.220710 0.220707 0.239373 0.217657 0.217664 0.241604 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 -0.280467 -0.278425 -0.104626 0.417325 0.391385 0.585249 -0.288146 -0.359083 -0.368178 0.145154 0.139811 0.00000 -8.12358541e-01 4.13055370e-01 -3.04950828e-04 1.34715337e+02 -4.04428171e+00 1.24007388e+02 -5.08249934e-03 -5.06119100e-03 5.32193627e+01 -8.6891 -5.1060 0.0006 0.0006 0.0008 5.8643 79.3161 90.2363 175.1890 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 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