Gaussian 09 GINC-KIMIK2027 CBGUSER 000017797 EM64L-G09RevD.01 22-Apr-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 194.12589999999994 0 1 AuxInfo=1/0/N:11,9,10,12,8,14,15,6,13,7,4,5,3,1,2/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:20O1O1NN1N1C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;s1s2;;;;s3;s6s7;s6;s7;s9s10;s6;s12;s4s13;s5s13;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32525.inp" -scrdir="/scratch/" chk=000017797.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 000017797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 3 3 7 14 15 8 9 12 8 10 16 11 17 11 18 19 13 20 14 15 1.2548 1.2548 1.4201 1.1606 1.1606 1.3949 1.395 1.4545 1.395 1.3949 1.0882 1.3948 1.0874 1.3948 1.0871 1.0862 1.3561 1.0895 1.4277 1.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 8 8 9 3 3 8 6 6 7 6 6 11 7 7 11 9 9 10 6 6 13 12 12 14 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 7 7 9 12 12 8 10 10 7 16 16 11 17 17 11 18 18 10 19 19 13 20 20 14 15 15 122.0266 118.9848 118.9887 120.0004 120.0371 119.9625 120.0298 119.9708 119.9994 119.9917 118.854 121.1542 120.0051 120.8804 119.1145 120.0099 122.0347 117.9554 119.9935 119.9815 120.025 126.7191 113.7994 119.4803 119.0907 121.5461 119.3534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 4 5 4 5 14 15 14 15 13 13 13 13 20 1 20 1 -1 -1 -2 -2 180.1152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1712 179.9684 179.8867 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 1 1 2 2 9 9 12 12 8 8 12 12 8 8 9 9 3 3 10 10 3 3 8 8 6 6 17 17 7 7 18 18 6 6 20 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 8 10 8 10 7 16 7 16 11 17 11 17 13 20 13 20 6 16 6 16 11 18 11 18 10 19 10 19 9 19 9 19 14 15 14 15 179.9767 -0.0136 -0.0386 179.9711 -0.0061 -179.9468 179.9661 0.0253 0.0043 179.971 -179.9679 -0.0011 88.7798 -91.6063 -91.248 88.3659 -179.9867 -0.0474 0.0036 179.9429 179.9911 -0.0039 0.0008 -179.9942 0.0 179.9942 -179.9673 0.0269 -0.0025 -179.9967 179.9926 -0.0015 -179.7601 -0.9053 0.6457 179.5005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26895 LenC2= 4559 LenP2D= 15954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.00D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00430 0.01926 0.01947 0.02074 0.02113 0.02138 0.02157 0.02160 0.02161 0.02171 0.02356 0.02611 0.04915 0.06311 0.07445 0.07779 0.08655 0.10190 0.13774 0.15877 0.15992 0.16002 0.16115 0.17935 0.21964 0.23560 0.23623 0.24254 0.24985 0.25069 0.25243 0.28346 0.32292 0.34847 0.34917 0.35159 0.35188 0.35273 0.36593 0.40907 0.41372 0.41883 0.42969 0.44873 0.46025 0.46617 0.47095 0.49729 0.56505 0.61430 0.81459 1.20444 1.27425 RFO step: Lambda=-8.17788121D-08. 1 2 0.00097756 0.00000090 0.00000083 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.43733 2.43303 2.82255 2.26017 2.26089 2.69313 2.70207 2.76576 2.65472 2.66893 2.06451 2.66100 2.07167 2.66505 2.06548 2.06719 2.61744 2.07606 2.72571 2.71940 2.17412 2.05127 2.05779 2.06645 2.18141 2.03532 2.06756 2.06706 2.14857 2.07321 2.14209 2.06789 2.12080 2.07727 2.08512 2.06087 2.08707 2.13525 2.09648 2.09445 2.09226 2.28452 1.99807 2.00060 2.08343 2.18784 2.01191 3.14067 3.17332 3.14169 3.14165 -3.13951 0.00211 0.00197 -3.13959 -0.00007 3.14127 -3.14159 -0.00024 0.00026 -3.14111 -3.14140 0.00041 -0.00122 3.14074 3.14045 -0.00077 3.14142 0.00006 -0.00020 -3.14156 -3.14133 0.00038 0.00029 -3.14118 -0.00018 3.14137 3.14120 -0.00044 -0.00009 3.14154 3.14137 -0.00018 3.14151 -0.00006 -0.00045 3.14117 0.00000 -0.00003 -0.00001 0.00007 0.00009 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00009 -0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00005 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00017 -0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00004 -0.00002 0.00001 0.00000 -0.00005 0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00004 -0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00002 0.00017 -0.00001 -0.00016 -0.00002 0.00011 -0.00010 -0.00020 0.00000 -0.00001 -0.00022 -0.00169 -0.00167 -0.00157 -0.00155 0.00002 0.00008 -0.00024 -0.00017 -0.00023 -0.00015 0.00000 0.00008 0.00078 0.00061 0.00053 0.00036 0.00018 0.00012 0.00016 0.00010 -0.00013 0.00005 -0.00011 0.00007 0.00028 0.00017 0.00020 0.00009 -0.00011 0.00001 -0.00030 -0.00018 0.00019 -0.00024 0.00036 -0.00006 0.00001 -0.00002 0.00001 0.00007 0.00008 0.00003 0.00002 0.00017 -0.00004 -0.00006 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00008 0.00015 -0.00007 0.00001 -0.00002 0.00001 0.00005 -0.00018 0.00013 0.00004 0.00000 -0.00004 -0.00001 0.00008 -0.00007 0.00000 -0.00006 0.00006 -0.00001 -0.00011 0.00011 -0.00004 -0.00007 0.00012 -0.00018 0.00040 -0.00007 0.00012 -0.00095 -0.00087 -0.00094 -0.00086 -0.00007 -0.00006 0.00025 0.00026 0.00011 -0.00007 -0.00018 -0.00036 -0.00028 -0.00029 0.00003 0.00002 0.00010 0.00009 0.00001 0.00000 -0.00007 -0.00027 0.00001 -0.00018 -0.00008 0.00009 0.00009 0.00027 0.00002 -0.00015 0.00022 0.00005 -0.00014 0.00023 -0.00013 0.00024 0.00001 -0.00003 -0.00002 0.00005 0.00007 0.00008 0.00005 0.00000 -0.00005 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00005 0.00003 -0.00001 -0.00001 -0.00013 0.00022 -0.00009 0.00003 -0.00004 0.00001 0.00007 -0.00016 0.00010 0.00008 -0.00003 -0.00005 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00005 0.00016 -0.00012 -0.00004 -0.00006 0.00004 0.00002 -0.00038 0.00041 -0.00008 -0.00010 -0.00264 -0.00253 -0.00251 -0.00241 -0.00005 0.00002 0.00001 0.00009 -0.00013 -0.00022 -0.00018 -0.00028 0.00050 0.00032 0.00056 0.00038 0.00027 0.00020 0.00016 0.00009 -0.00020 -0.00021 -0.00009 -0.00010 0.00020 0.00026 0.00030 0.00036 -0.00009 -0.00015 -0.00008 -0.00014 0.00005 -0.00001 0.00023 0.00018 2.43733 2.43299 2.82253 2.26022 2.26096 2.69320 2.70212 2.76576 2.65467 2.66891 2.06450 2.66096 2.07170 2.66506 2.06549 2.06718 2.61748 2.07605 2.72573 2.71935 2.17415 2.05126 2.05778 2.06633 2.18162 2.03524 2.06759 2.06702 2.14857 2.07328 2.14192 2.06799 2.12087 2.07723 2.08508 2.06086 2.08711 2.13522 2.09647 2.09441 2.09231 2.28468 1.99795 2.00056 2.08337 2.18788 2.01193 3.14029 3.17373 3.14161 3.14154 3.14103 -0.00042 -0.00055 3.14118 -0.00013 3.14130 -3.14158 -0.00016 0.00014 -3.14134 -3.14158 0.00013 -0.00072 3.14106 3.14101 -0.00039 -3.14149 0.00026 -0.00004 -3.14147 -3.14154 0.00017 0.00020 -3.14128 0.00002 -3.14156 3.14149 -0.00008 -0.00018 3.14139 3.14129 -0.00032 3.14156 -0.00007 -0.00021 3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000024 0.005873 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 3 3 7 14 15 8 9 12 8 10 16 11 17 11 18 19 13 20 14 15 1.2898 1.2875 1.4936 1.196 1.1964 1.4251 1.4299 1.4636 1.4048 1.4123 1.0925 1.4081 1.0963 1.4103 1.093 1.0939 1.3851 1.0986 1.4424 1.439 -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 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 1 1 2 8 8 9 3 3 8 6 6 7 6 6 11 7 7 11 9 9 10 6 6 13 12 12 14 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 7 7 9 12 12 8 10 10 7 16 16 11 17 17 11 18 18 10 19 19 13 20 20 14 15 15 124.568 117.5291 117.9028 118.3991 124.9854 116.6154 118.4625 118.4337 123.1038 118.7861 122.7325 118.4814 121.5126 119.0186 119.4688 118.0791 119.5803 122.3405 120.1192 120.003 119.8778 130.8932 114.4809 114.6259 119.3716 125.3543 115.2741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A28 A29 A30 4 5 4 14 15 14 13 13 13 20 1 20 -1 -1 -2 179.947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8179 180.0053 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 1 1 2 2 9 9 12 12 8 8 12 12 8 8 9 9 3 3 10 10 3 3 8 8 6 6 17 17 7 7 18 18 6 6 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 8 10 8 10 7 16 7 16 11 17 11 17 13 20 13 20 6 16 6 16 11 18 11 18 10 19 10 19 9 19 9 19 14 15 14 180.1192 0.121 0.1127 180.1145 -0.0043 179.9818 -179.9999 -0.0138 0.0151 -179.9726 -179.9889 0.0234 -0.0697 179.9513 179.9347 -0.0444 -180.0098 0.0035 -0.0117 -179.9984 -179.9852 0.0218 0.0167 -179.9763 -0.0102 -180.0127 179.9774 -0.0251 -0.0054 179.997 179.9873 -0.0102 179.9955 -0.0034 -0.0255 -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 0 194.12589999999994 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0.13241 0.28453 0.47545 -2.03719 0.47308 0.07339 -0.02662 1.08450 1.22592 0.56126 0.48689 0.48442 1.04156 0.87821 -0.02468 -0.67844 -0.02848 0.43691 -0.14127 0.00626 0.82340 0.31062 0.00205 1.14598 0.25589 -0.04363 0.41999 -0.30652 1.12265 -1.38607 -0.11162 -0.17868 -0.39258 0.02921 -0.90714 1.36614 -0.03242 0.10777 -0.05197 0.86863 -1.26315 -0.87051 -0.10535 -0.32741 0.54641 -0.28551 0.34374 -0.50592 0.74349 -0.08783 -1.80657 1.45214 1.19702 0.63201 -0.05535 0.98096 0.14416 0.55449 0.53121 -2.03190 3.36926 -1.53522 0.01445 0.84525 -0.21255 0.15493 -0.08128 -0.03305 0.09436 0.04788 -0.05275 0.09429 -0.13773 0.02125 0.03097 0.02069 0.00249 0.01091 -0.07815 0.00490 -0.01097 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13268 0.85887 0.98680 0.92257 0.94330 1.34206 1.03166 0.20396 0.42101 0.34699 1.13268 0.85887 0.98682 0.92093 1.33708 0.94046 1.04030 0.42046 0.20025 0.35215 1.15952 0.83051 0.89779 0.58402 0.99611 0.99575 0.98174 0.12138 0.12003 0.28716 1.16042 0.82959 0.95497 0.75011 1.03651 0.83239 0.85151 0.14751 0.20028 0.18762 1.16043 0.82957 0.95552 0.75591 0.81860 0.81727 1.08234 0.19397 0.20139 0.13738 1.17427 0.81391 0.75638 0.38603 0.90954 0.93197 0.80573 -0.15902 -0.20177 0.18458 1.17428 0.81394 0.77144 0.29191 0.88082 0.88463 0.85983 -0.11110 -0.15245 0.18219 1.17433 0.81392 0.75261 0.57913 0.90524 0.96627 0.76520 0.12065 0.23393 0.19874 1.17438 0.81396 0.75751 0.55725 0.93846 0.92813 0.75528 0.14693 0.11123 0.20209 1.17436 0.81401 0.75712 0.56591 0.96780 0.90908 0.75214 0.16374 0.07508 0.19879 1.17438 0.81409 0.75847 0.51199 0.91133 0.95036 0.76451 -0.05834 0.12670 0.21617 1.17441 0.81382 0.76193 0.57967 0.91338 0.72265 0.96054 0.04781 0.19563 0.19275 1.17425 0.81416 0.75618 0.32632 0.90366 0.86804 0.88971 -0.09198 0.17246 -0.16183 1.17450 0.81365 0.78038 0.30543 0.92922 0.81913 0.82932 0.16179 0.19983 0.23318 1.17449 0.81361 0.77789 0.32373 0.81432 0.81427 0.94913 0.23335 0.19838 0.14965 0.50811 0.18791 0.51641 0.22118 0.50943 0.19298 0.51644 0.23035 0.51195 0.19924 -0.3129 -5.0745 -2.4021 5.6231 -116.6650 -81.2765 -91.1706 6.5363 -1.0556 -0.2902 -20.2943 15.0942 5.2001 6.5363 -1.0556 -0.2902 -45.2309 -31.7658 -27.3966 8.5289 -59.0172 21.9738 -18.7705 0.7540 6.4032 5.6369 -4652.6848 -711.8460 -536.3888 21.9713 190.2681 60.8929 -0.9455 -43.6767 -5.2312 -768.9769 -735.9305 -211.0570 19.8493 -9.4641 -24.9084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:11,9,10,12,8,14,15,6,13,7,4,5,3,1,2/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:20O1O1NN1N1C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;s1s2;;;;s3;s6s7;s6;s7;s9s10;s6;s12;s4s13;s5s13;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.281574 0.000000 1.289778 1.287503 0.000000 9.429197 7.960048 8.202113 0.000000 6.312314 4.256932 5.034278 4.434577 0.000000 4.817263 4.192101 3.797476 4.982454 4.030162 0.000000 2.382282 2.385051 1.493629 7.186290 4.765878 2.435712 0.000000 3.643091 2.767369 2.490874 5.808814 3.569429 1.425141 1.404818 0.000000 5.001542 5.011360 4.275430 5.877486 5.460008 1.429872 2.781808 2.452332 0.000000 2.763984 3.650841 2.496894 7.845320 6.030083 2.863200 1.412338 2.476984 2.442296 0.000000 4.173456 4.804679 3.783019 7.256862 6.305994 2.476332 2.420464 2.844199 1.408143 1.410285 0.000000 6.169337 5.190937 5.052660 3.530131 3.629263 1.463577 3.815061 2.562216 2.462047 4.323266 3.775734 0.000000 6.792993 5.376329 5.563913 2.638413 2.635127 2.591279 4.584166 3.189738 3.804339 5.380233 5.046143 1.385089 0.000000 8.234018 6.783480 7.006154 1.196029 3.488635 3.859011 6.002883 4.618893 4.870765 6.711760 6.213810 2.441046 1.442384 0.000000 6.381421 4.595867 5.095374 3.503858 1.196411 3.176609 4.476158 3.118863 4.580891 5.572432 5.599218 2.509179 1.439045 2.433869 0.000000 3.941235 2.394513 2.661130 5.609366 2.614021 2.215471 2.151933 1.092492 3.465044 3.445091 3.935411 2.868747 2.995171 4.420676 2.445662 0.000000 6.073342 6.084705 5.371710 5.663366 6.072363 2.183387 3.878091 3.443997 1.096283 3.431830 2.168772 2.640629 4.019573 4.810168 5.061791 4.378429 0.000000 2.412021 3.966078 2.687685 8.937095 6.933146 3.955620 2.171043 3.452437 3.447400 1.093005 2.198354 5.416230 6.455903 7.799760 6.571104 4.319748 4.353866 0.000000 4.835276 5.776406 4.666762 8.009648 7.378720 3.463610 3.417707 3.938085 2.172562 2.173146 1.093909 4.634559 5.966786 7.035027 6.628865 5.029292 2.494473 2.540045 0.000000 6.980147 6.205439 5.945259 3.395179 4.617271 2.163693 4.597966 3.490459 2.574519 4.831210 3.982423 1.098602 2.096074 2.563364 3.446395 3.936038 2.272971 5.905723 4.639445 0.000000 1.1095523 0.3440222 0.2626014 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= 157 157 157 157 157 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26895 LenC2= 4558 LenP2D= 15861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.36D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 157 157 157 157 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -697.404681692263 -697.501759284300 -0.097077592037 -697.617823025231 -0.116063740931 -696.631652398649 0.986170626581 -697.582045181028 -0.950392782379 -697.689756449286 -0.107711268258 -697.695083656684 -0.005327207398 -697.711442473692 -0.016358817008 -697.711971181436 -0.000528707745 -697.712027658857 -0.000056477421 -697.712032711313 -0.000005052456 -697.712034448200 -0.000001736887 -697.712039835965 -0.000005387765 -697.712039858447 -0.000000022482 -697.712039812477 0.000000045970 -697.712039933321 -0.000000120844 -697.712039969829 -0.000000036508 -697.712039973488 -0.000000003659 -697.712039973612 -0.000000000124 -697.712039973644 -0.000000000032 -697.712039973632 0.000000000012 -697.712039974 21 6.954699585003e+02 -3.292183136925e+03 1.066370989258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23114228e-01 -1.99647623e+00 -9.45052167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.043944256 -0.020381050 0.013063277 0.020107938 0.045075972 -0.012254519 -0.005164967 0.005295699 0.000555515 0.067742539 0.016199548 -0.028559192 -0.011972140 0.007041860 0.074331457 -0.003208698 0.001818693 0.007962719 0.020440807 -0.022066377 -0.001292652 0.005329718 0.015491043 -0.004150424 0.003822462 -0.015968768 0.000980367 -0.014733164 -0.012987178 0.005487503 -0.001619556 -0.004710993 0.000643241 0.001629750 -0.002142547 -0.017416800 0.000318705 0.001528344 -0.002154139 -0.053764710 -0.012655321 0.028545316 0.013017602 -0.005537568 -0.061769501 -0.003382915 0.004943804 0.000359847 0.005228702 -0.002375763 -0.000380834 -0.005794083 0.004924959 0.000549335 -0.001632361 -0.004758856 0.001411314 0.007578627 0.001264499 -0.005911829 0.074331457 0.021202139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -697.738001227244 -697.738137013338 -0.000135786093 -697.738138260792 -0.000001247455 -697.738137452725 0.000000808068 -697.738091625366 0.000045827359 -697.738083280513 0.000008344854 -697.738091390635 -0.000008110123 -697.738091989706 -0.000000599071 -697.738091995766 -0.000000006060 -697.738092002762 -0.000000006996 -697.738092003124 -0.000000000362 -697.738092003177 -0.000000000053 -697.738092003179 -0.000000000002 -697.738092003 13 6.944268110372e+02 -3.268905897489e+03 1.055415708263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V V V V V V V V V V -18.822560 -18.822148 -14.232702 -14.056131 -14.051229 -10.019294 -10.006264 -9.991869 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0.614431 0.624893 0.655294 0.657882 0.673044 0.698540 0.717259 0.754515 0.784481 0.807548 0.817751 0.827160 0.869661 0.902689 0.923784 0.944687 0.983030 0.995986 1.017883 1.048274 1.072000 1.100827 1.135583 1.210233 1.253032 1.306375 1.315182 1.346794 1.357478 1.420765 1.533355 1.726540 22.202088 22.406493 22.500179 22.512945 22.570630 22.593543 22.618653 22.649272 22.689636 22.725808 31.321054 31.439922 31.461196 41.427400 41.532944 29.116578 29.116736 22.046714 22.047749 22.048101 15.956028 15.953874 15.953924 15.946970 15.954646 15.947814 15.954343 15.954119 15.952505 15.955100 2.502051 2.819466 2.120242 2.254837 1.581152 1.721925 1.794711 1.672811 1.860314 1.709624 1.536123 1.542754 1.961528 1.598720 1.606856 1.704820 1.756369 1.907384 1.932982 1.371885 1.420631 1.043554 1.114814 1.456457 1.415486 1.822574 1.448383 1.865649 1.721163 1.670628 1.246079 1.614542 2.097606 2.392835 1.428311 2.592939 2.231455 1.712008 1.671754 1.858211 1.722780 1.890815 1.992743 2.696456 1.547916 1.904359 1.410098 1.838812 1.944351 1.371767 1.423118 2.012313 1.928293 1.884028 1.646320 2.428200 1.846041 1.499218 1.389071 1.453928 1.873797 1.639401 1.286282 1.037529 1.349034 1.679288 1.307859 1.865264 1.654091 1.401887 2.141063 1.624999 2.038737 1.989892 1.433812 1.801650 2.202773 1.467650 1.799114 1.869157 1.531378 1.509327 1.520049 1.758571 2.299344 2.075833 1.621883 2.000290 2.342354 2.009053 2.557943 2.354162 2.687276 2.337657 2.000783 2.115829 2.128263 1.871889 2.685029 2.041043 2.088848 2.638708 2.429787 2.235968 2.297451 2.391358 3.175235 2.460975 3.530054 3.636389 2.737102 2.880348 2.911480 3.041285 3.022568 2.828429 3.070610 3.358227 3.153029 3.061969 2.610260 2.773190 3.119279 3.361805 3.298411 3.500979 3.969550 3.029431 4.834311 5.358308 57.414598 57.408448 57.406805 57.412717 57.400893 57.410374 57.392868 57.400454 57.393886 57.381708 80.066899 80.060524 80.057999 105.851556 105.838414 6.944268110372D+02 PT3349S 2017-04-22T16:06:51.000+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 O O N N N C C C C C C C C C C H H H H H -0.189919 -0.190009 0.026003 0.049079 0.047620 0.398388 0.404517 -0.510003 -0.385227 -0.378025 -0.169647 -0.362572 0.349048 -0.246429 -0.248830 0.303983 0.262410 0.297590 0.253211 0.288813 0.00000 -10.01929 -10.00626 -9.99187 -9.98899 -9.98565 -9.98478 -9.97167 -9.97111 -9.97056 -9.96593 -1.13250 -0.97783 -0.88050 -0.86823 -0.85325 -0.80797 -0.77043 -0.74450 -0.67859 -0.66109 -0.60029 -0.58776 -0.55310 -0.52675 -0.49869 -0.49067 -0.48636 -0.46695 -0.45015 -0.43827 -0.41948 -0.40941 -0.38435 -0.38343 -0.37348 -0.34460 -0.33683 -0.33596 -0.33059 -0.32371 -0.32009 -0.29253 -0.28785 -0.27729 -0.26181 -0.25959 -0.16117 -0.15722 -0.08300 -0.07200 -0.06296 -0.03458 -0.02505 0.03086 0.04442 0.04599 0.05897 0.06800 0.08215 0.09456 0.10306 0.12519 0.13425 0.14752 0.16029 0.17814 0.19364 0.20759 0.20777 0.21709 0.22838 0.23411 0.23734 0.25416 0.26599 0.27475 0.28526 0.28793 0.30012 0.30812 0.31444 0.32556 0.32972 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82256 -18.82215 -14.23270 -14.05613 -14.05123 -10.01929 -10.00626 -9.99187 -9.98899 -9.98565 -9.98478 -9.97167 -9.97111 -9.97056 -9.96593 -1.13250 -0.97783 -0.88050 -0.86823 -0.85325 -0.80797 -0.77043 -0.74450 -0.67859 -0.66109 -0.60029 -0.58776 -0.55310 -0.52675 -0.49869 -0.49067 -0.48636 -0.46695 -0.45015 -0.43827 -0.41948 -0.40941 -0.38435 -0.38343 -0.37348 -0.34460 -0.33683 -0.33596 -0.33059 -0.32371 -0.32009 -0.29253 -0.28785 -0.27729 -0.26181 -0.25959 -0.16117 -0.15722 -0.08300 -0.07200 -0.06296 -0.03458 -0.02505 0.03086 0.04442 0.04599 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13277 0.85881 0.99278 0.93117 0.89787 1.31520 1.06996 0.19357 0.42694 0.37529 1.13278 0.85879 0.99438 0.93169 1.29151 0.95072 1.03853 0.40126 0.22624 0.35497 1.15967 0.83046 0.89497 0.64722 0.96699 0.97582 0.96517 0.10291 0.13855 0.29513 1.16050 0.82956 0.96041 0.76777 1.05551 0.80519 0.82517 0.14766 0.20840 0.21816 1.16050 0.82952 0.95951 0.78611 0.82978 1.01462 0.83934 0.19909 0.15388 0.20874 1.17435 0.81394 0.75687 0.40984 0.90082 0.90940 0.79996 -0.16531 -0.27962 0.15371 1.17440 0.81389 0.76782 0.37863 0.88790 0.85131 0.83065 -0.15422 -0.10705 0.19171 1.17435 0.81384 0.75345 0.62699 0.90873 0.95634 0.75170 0.08917 0.17663 0.19310 1.17443 0.81398 0.75879 0.57866 0.93785 0.90826 0.74787 0.13924 0.13151 0.22136 1.17441 0.81402 0.75952 0.57786 0.97430 0.88747 0.74240 0.15870 0.08130 0.18877 1.17439 0.81411 0.75547 0.54420 0.91425 0.93015 0.76839 -0.03647 0.12258 0.21101 1.17445 0.81381 0.76049 0.61802 0.92121 0.92195 0.73564 0.04630 0.13545 0.21150 1.17423 0.81415 0.74754 0.37692 0.88085 0.89478 0.87177 -0.09581 -0.13690 0.17034 1.17457 0.81367 0.78266 0.34043 0.93942 0.79620 0.80010 0.13212 0.24798 0.20949 1.17455 0.81356 0.78301 0.35296 0.80579 0.91686 0.81565 0.24356 0.14663 0.19858 0.50192 0.19066 0.51358 0.24007 0.50471 0.19720 0.51265 0.23561 0.51116 0.23436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C C C H H H H H -0.194364 -0.180869 0.023107 0.021680 0.018894 0.526031 0.364969 -0.444288 -0.411948 -0.358744 -0.198091 -0.338807 0.302143 -0.236639 -0.251166 0.307424 0.246355 0.298089 0.251734 0.254487 0.00000 -5.72792643e-01 -2.74301470e+00 -8.27319302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4559 -6.9720 -2.1028 7.4264 -115.2100 -87.1230 -86.1766 5.4176 5.3289 -1.0813 -19.0402 9.0469 9.9933 5.4176 5.3289 -1.0813 -92.6526 -87.8402 2.3522 -6.9149 -50.4628 -3.3601 1.0372 -9.6301 -25.7717 3.7468 -4744.5943 -1176.3822 -227.9176 -21.7808 337.5748 -118.4589 -159.7741 158.6386 -162.0814 -791.2607 -658.5806 -236.2103 -67.9137 63.3151 -46.2463 0 -697.738092 9.289E-9 3.135E-5 -14.1559054,6.7261477,7.4297578,4.027883,3.9619178,-0.8039012 C01[X(C10H5N3O2)] -0.5727926 -2.7430147 -0.8273193 @ -0.000004731 0.000000041 -0.000016948 -0.000005473 -0.000030165 -0.000003298 0.000012624 0.000019333 0.000019621 0.000066692 -0.000022496 -0.000009842 -0.000004525 0.000084872 0.000028478 0.000049684 0.000023372 0.000011344 0.000023199 -0.000006499 -0.000001799 -0.000102483 0.000002225 0.000010052 -0.000037846 0.000000993 0.000000712 -0.000001476 0.000039429 0.000015542 0.000012474 -0.000013117 -0.000011777 0.000006774 -0.000019305 -0.000024215 0.000049584 0.000033052 0.000021512 -0.000075726 0.000028646 0.000002248 0.000007297 -0.000109466 -0.000023542 0.000009651 -0.000018222 -0.000015347 -0.000000073 -0.000001418 -0.000017535 -0.000000001 -0.000008732 0.000002054 0.000009041 0.000000375 0.000001501 -0.000014686 -0.000002917 0.000011239 194.12589999999994 AuxInfo=1/0/N:11,9,10,12,8,14,15,6,13,7,4,5,3,1,2/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:20O1O1NN1N1C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;s1s2;;;;s3;s6s7;s6;s7;s9s10;s6;s12;s4s13;s5s13;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000017797 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H5N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:11,9,10,12,8,14,15,6,13,7,4,5,3,1,2/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:20O1O1NN1N1C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;s1s2;;;;s3;s6s7;s6;s7;s9s10;s6;s12;s4s13;s5s13;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1234.inp" -scrdir="/scratch/" chk=000017797-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 000017797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000034 0.005224 0.001280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254718e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.3253290914 160 380 160 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:11,9,10,12,8,14,15,6,13,7,4,5,3,1,2/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:20O1O1NN1N1C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;s1s2;;;;s3;s6s7;s6;s7;s9s10;s6;s12;s4s13;s5s13;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.281574 0.000000 1.289778 1.287503 0.000000 9.429196 7.960048 8.202113 0.000000 6.312313 4.256932 5.034278 4.434576 0.000000 4.817263 4.192101 3.797477 4.982454 4.030161 0.000000 2.382281 2.385051 1.493629 7.186290 4.765877 2.435712 0.000000 3.643091 2.767369 2.490874 5.808814 3.569429 1.425141 1.404818 0.000000 5.001541 5.011361 4.275430 5.877485 5.460008 1.429872 2.781809 2.452332 0.000000 2.763984 3.650841 2.496894 7.845320 6.030083 2.863201 1.412339 2.476985 2.442295 0.000000 4.173455 4.804679 3.783018 7.256861 6.305993 2.476332 2.420464 2.844198 1.408143 1.410285 0.000000 6.169337 5.190937 5.052660 3.530130 3.629262 1.463577 3.815061 2.562216 2.462047 4.323266 3.775734 0.000000 6.792992 5.376329 5.563913 2.638413 2.635126 2.591278 4.584166 3.189737 3.804338 5.380233 5.046142 1.385089 0.000000 8.234018 6.783480 7.006154 1.196028 3.488635 3.859011 6.002883 4.618893 4.870765 6.711760 6.213809 2.441046 1.442385 0.000000 6.381420 4.595867 5.095374 3.503859 1.196410 3.176609 4.476158 3.118863 4.580891 5.572432 5.599217 2.509179 1.439045 2.433870 0.000000 3.941234 2.394513 2.661130 5.609367 2.614022 2.215471 2.151932 1.092491 3.465044 3.445091 3.935410 2.868746 2.995171 4.420677 2.445662 0.000000 6.073342 6.084704 5.371710 5.663366 6.072362 2.183387 3.878091 3.443996 1.096283 3.431830 2.168772 2.640629 4.019573 4.810167 5.061791 4.378428 0.000000 2.412021 3.966079 2.687685 8.937095 6.933146 3.955621 2.171043 3.452437 3.447400 1.093005 2.198354 5.416230 6.455903 7.799760 6.571104 4.319748 4.353866 0.000000 4.835276 5.776406 4.666762 8.009647 7.378719 3.463610 3.417707 3.938084 2.172562 2.173145 1.093910 4.634559 5.966786 7.035027 6.628865 5.029291 2.494473 2.540044 0.000000 6.980148 6.205440 5.945259 3.395179 4.617271 2.163694 4.597967 3.490460 2.574519 4.831211 3.982423 1.098602 2.096074 2.563363 3.446395 3.936039 2.272971 5.905724 4.639446 0.000000 C10H5N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:11,9,10,12,8,14,15,6,13,7,4,5,3,1,2/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,14.1,15.1/rA:20O1O1NN1N1C3C3C3C3C3C3C3C3C2C2HHHHH/rB:;s1s2;;;;s3;s6s7;s6;s7;s9s10;s6;s12;s4s13;s5s13;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.1095524 0.3440222 0.2626014 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= 5050 NPrTT= 26895 LenC2= 4558 LenP2D= 15861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.36D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -697.425182388361 -697.517428402369 -0.092246014008 -697.637226315722 -0.119797913353 -696.621417428230 1.015808887492 -697.604531748303 -0.983114320073 -697.720848927539 -0.116317179236 -697.709043267802 0.011805659737 -697.736702413211 -0.027659145409 -697.737984785632 -0.001282372421 -697.738114335197 -0.000129549565 -697.738125440209 -0.000011105012 -697.738129756473 -0.000004316264 -697.738109074019 0.000020682453 -697.738108833390 0.000000240629 -697.738109181742 -0.000000348352 -697.738109191501 -0.000000009759 -697.738109248704 -0.000000057203 -697.738109260993 -0.000000012289 -697.738109261447 -0.000000000454 -697.738109261592 -0.000000000145 -697.738109261627 -0.000000000034 -697.738109261615 0.000000000012 -697.738109262 22 6.944267563071e+02 -3.268905889624e+03 1.055415694964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046398. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.82D-15 1.59D-09 XBig12= 8.96D+02 2.15D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.82D-15 1.59D-09 XBig12= 7.42D+02 7.20D+00. 60 vectors produced by pass 2 Test12= 8.82D-15 1.59D-09 XBig12= 2.24D+00 2.52D-01. 60 vectors produced by pass 3 Test12= 8.82D-15 1.59D-09 XBig12= 3.12D-03 8.19D-03. 56 vectors produced by pass 4 Test12= 8.82D-15 1.59D-09 XBig12= 1.06D-06 1.30D-04. 21 vectors produced by pass 5 Test12= 8.82D-15 1.59D-09 XBig12= 1.06D-10 1.55D-06. 2 vectors produced by pass 6 Test12= 8.82D-15 1.59D-09 XBig12= 1.63D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 319 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.106 -16.772 157.495 -0.008 -0.008 50.160 538.286 -84.950 398.881 0.044 -0.089 73.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT828.800S 2017-04-22T16:10:32.000+02:00 -18.82256 -18.82215 -14.23270 -14.05613 -14.05123 -10.01929 -10.00627 -9.99187 -9.98899 -9.98565 -9.98478 -9.97167 -9.97111 -9.97057 -9.96593 -1.13250 -0.97783 -0.88050 -0.86823 -0.85325 -0.80797 -0.77043 -0.74450 -0.67859 -0.66109 -0.60029 -0.58776 -0.55310 -0.52675 -0.49869 -0.49067 -0.48636 -0.46695 -0.45015 -0.43828 -0.41948 -0.40941 -0.38435 -0.38343 -0.37348 -0.34460 -0.33683 -0.33596 -0.33059 -0.32371 -0.32009 -0.29254 -0.28786 -0.27729 -0.26181 -0.25959 -0.16117 -0.15722 -0.08300 -0.07200 -0.06297 -0.03458 -0.02505 0.03086 0.04441 0.04599 0.05897 0.06800 0.08215 0.09455 0.10305 0.12517 0.13424 0.14752 0.16029 0.17812 0.19363 0.20759 0.20777 0.21709 0.22838 0.23410 0.23733 0.25413 0.26598 0.27472 0.28528 0.28793 0.30011 0.30811 0.31445 0.32557 0.32972 0.34168 0.34249 0.34616 0.35717 0.36479 0.38313 0.38543 0.39354 0.39659 0.41964 0.42547 0.44804 0.46493 0.48576 0.49205 0.50039 0.51278 0.51737 0.53623 0.55355 0.58044 0.58242 0.59055 0.59627 0.59868 0.61444 0.62487 0.65528 0.65789 0.67302 0.69854 0.71725 0.75452 0.78448 0.80756 0.81775 0.82717 0.86966 0.90270 0.92378 0.94467 0.98302 0.99600 1.01792 1.04825 1.07194 1.10085 1.13556 1.21024 1.25301 1.30637 1.31515 1.34680 1.35749 1.42077 1.53337 1.72654 22.20209 22.40649 22.50018 22.51294 22.57063 22.59354 22.61865 22.64927 22.68964 22.72581 31.32105 31.43992 31.46120 41.42740 41.53294 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C C C H H H H H -0.194351 -0.180854 0.023116 0.021706 0.018897 0.526059 0.364915 -0.444275 -0.412025 -0.358743 -0.198070 -0.338823 0.302205 -0.236688 -0.251198 0.307470 0.246367 0.298085 0.251718 0.254491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C C C C C C -0.194351 -0.180854 0.023116 0.021706 0.018897 0.526059 0.364915 -0.136805 -0.165658 -0.060658 0.053648 -0.084332 0.302205 -0.236688 -0.251198 0.00000 -6.69669663e-01 2.84402299e+00 4.70654806e-04 2.37106237e+02 -1.67717976e+01 1.57495269e+02 -8.45736530e-03 -8.19464647e-03 5.01602103e+01 -3.4692 -0.0007 -0.0004 0.0004 1.8472 5.4902 25.3993 47.7558 81.4404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3669 47.7534 81.4369 87.6658 132.5014 159.0122 168.8349 210.8948 264.0043 313.3077 365.8305 374.7748 420.2549 434.9343 435.2952 510.4291 540.5733 595.8374 620.2639 657.9412 659.1315 685.7496 702.4950 754.3802 794.9772 820.9138 923.8200 928.5538 953.9380 969.2999 987.0269 1007.9308 1089.7497 1094.2920 1148.4963 1183.7858 1209.5628 1237.1593 1297.9667 1363.9479 1381.8088 1406.4188 1440.4054 1476.8852 1574.0023 1595.9324 1612.3756 2169.5060 2179.6813 3121.2771 3138.7783 3167.2269 3188.4314 3190.2256 10.4319 13.8038 12.0739 5.9654 12.4060 11.9919 5.3240 7.1147 8.7074 3.8558 6.4008 9.5797 3.8949 10.7201 6.2274 7.9513 5.1036 12.1093 7.1503 6.9459 8.3993 1.9814 6.6642 9.3847 7.8935 1.4685 4.9991 1.3385 1.4735 1.5650 6.2066 1.3792 1.7389 1.9424 3.8788 1.1781 8.0378 2.9051 1.3379 2.2436 11.4502 3.2633 2.7964 2.6168 6.4695 6.2117 6.8163 12.6204 12.6378 1.0897 1.0899 1.0929 1.0928 1.0965 0.0040 0.0185 0.0472 0.0270 0.1283 0.1786 0.0894 0.1864 0.3576 0.2230 0.5047 0.7928 0.4053 1.1948 0.6952 1.2206 0.8787 2.5329 1.6208 1.7715 2.1500 0.5490 1.9377 3.1467 2.9392 0.5831 2.5137 0.6800 0.7900 0.8663 3.5626 0.8256 1.2167 1.3704 3.0144 0.9727 6.9286 2.6198 1.3280 2.4592 12.8813 3.8030 3.4184 3.3628 9.4434 9.3216 10.4408 34.9980 35.3760 6.2549 6.3263 6.4596 6.5455 6.5748 0.0024 1.0435 1.5799 1.4427 4.9767 2.1197 0.2173 5.5600 0.5244 0.0423 0.5683 1.2701 1.6946 2.1826 0.1058 1.0645 4.8493 0.6681 7.4513 1.0790 15.0183 39.0774 8.8957 16.1308 9.7517 29.7037 1.7828 4.2422 13.8736 20.9281 1.6747 2.2329 26.8768 12.1079 11.0449 11.5503 206.3072 33.0463 2.6729 5.7244 78.8692 19.2121 15.3157 23.3414 19.4521 36.5462 8.0455 0.7789 19.5432 5.1831 4.7141 10.2154 4.7020 7.1299 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.38 0.00 0.00 0.13 0.00 0.00 0.29 0.00 0.00 -0.54 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 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