Gaussian 09 GINC-KIMIK2023 CBGUSER 000250716 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.09989999999993 0 1 AuxInfo=1/0/N:14,13,9,11,8,12,10,6,5,7,4,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1,14.1/rA:22O1O1O1NNNN2C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s4s6;s4;s1s4s5;s7s8;s2s5s11;s9;s13;s9;s9;s5;s13;s6;s6;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24699.inp" -scrdir="/scratch/" chk=000250716.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000250716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 11 13 13 14 14 10 12 7 8 9 10 10 12 17 8 19 20 11 11 13 15 16 12 14 18 21 22 1.2141 1.2056 1.1873 1.406 1.4957 1.4575 1.3913 1.4637 1.0334 1.3754 1.0197 1.009 1.4244 1.4146 1.5027 1.1291 1.1135 1.4483 1.3304 1.094 1.0838 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 8 9 10 10 12 8 8 19 3 4 4 6 4 4 4 13 13 15 1 1 4 7 7 8 2 2 5 9 9 14 13 13 21 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 12 17 17 19 20 20 11 6 11 11 13 15 16 15 16 16 4 5 5 8 12 12 5 11 11 14 18 18 21 22 22 121.9476 121.9074 116.1442 125.8042 116.9933 117.2023 119.0777 122.8408 116.2885 121.3796 118.5383 119.9456 121.485 111.7792 108.0768 109.3099 108.5707 113.261 105.5299 119.1277 125.0355 115.8342 115.2117 122.7251 122.0607 114.6749 130.9124 114.4115 122.8218 114.9567 122.1863 122.8375 124.5492 112.5979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 10 10 8 8 8 10 10 10 8 8 9 9 12 12 17 17 10 10 17 17 19 19 20 20 3 3 4 4 6 6 4 4 15 15 16 16 7 7 8 8 9 9 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 6 11 6 11 13 15 16 13 15 16 1 5 1 5 1 4 1 4 2 11 2 11 4 11 4 11 8 12 7 12 7 12 14 18 14 18 14 18 2 5 2 5 21 22 21 22 2.333 -179.6652 -177.9868 0.015 67.9008 -172.6814 -58.3006 -111.7968 7.6211 122.0019 -179.4175 1.1414 0.2802 -179.1609 179.9184 -0.6779 -0.2631 179.1405 179.4731 -0.8702 -0.345 179.3117 -177.6087 4.4217 -13.4356 168.5948 179.6423 -0.9219 177.7025 -1.7375 -4.356 176.204 -142.2006 39.9181 98.6734 -79.2079 -18.1895 163.9291 2.2809 -177.3062 -178.3214 2.0915 -177.4094 1.0581 0.3209 178.7884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 5050 NPrTT= 26424 LenC2= 4672 LenP2D= 16289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.52D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00636 0.01003 0.01160 0.01208 0.01309 0.01373 0.01454 0.01599 0.01692 0.01717 0.02069 0.02223 0.02702 0.03013 0.03035 0.04481 0.05274 0.06420 0.10266 0.13400 0.14183 0.15568 0.15989 0.15997 0.16002 0.16064 0.21875 0.22413 0.22873 0.23514 0.24451 0.24974 0.24998 0.25194 0.25689 0.26706 0.30504 0.30802 0.31765 0.32237 0.33323 0.34363 0.35036 0.35606 0.35744 0.35769 0.37638 0.38439 0.42067 0.42538 0.44422 0.46028 0.46338 0.48777 0.50143 0.59985 0.73804 0.97148 1.01262 RFO step: Lambda=-3.76440037D-07. 1 2 0.00088459 0.00000041 0.00000054 0.00000048 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.37990 2.37397 2.43804 2.62296 2.81806 2.72080 2.61818 2.73503 1.93839 2.56714 1.94847 1.92690 2.66802 2.71333 2.86757 2.08980 2.09077 2.76488 2.56471 2.07696 2.06851 2.07533 2.12190 2.12537 2.03372 2.24713 2.02275 2.01309 1.97475 2.14280 2.13861 2.08658 2.08684 2.12018 2.07603 1.98686 1.82480 1.90579 1.91458 1.93979 1.88632 2.11660 2.16343 2.00315 1.95030 2.23275 2.09998 2.06812 2.24491 1.97011 2.16133 2.02045 2.10004 2.11762 2.12817 2.03685 -0.07572 3.04841 3.13950 -0.01956 1.14060 -3.05347 -1.03835 -2.07095 0.01817 2.03330 -3.14052 0.00437 0.07117 -3.06713 -3.11508 0.02312 0.00319 3.14139 3.11993 -0.03166 0.00156 3.13316 -3.14004 0.01857 -0.24071 2.91790 3.12905 -0.03108 3.13409 0.00943 -0.02486 3.13367 -2.37619 0.82147 1.86945 -1.21608 -0.21554 2.98211 0.02236 -3.10800 -3.13919 0.01365 -3.07086 0.03410 0.01223 3.11719 0.00008 0.00006 0.00010 0.00005 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00006 0.00007 0.00000 0.00011 -0.00008 0.00001 -0.00001 0.00001 0.00004 0.00006 0.00002 0.00000 0.00004 0.00011 -0.00002 -0.00009 0.00006 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00017 0.00001 -0.00018 0.00009 -0.00002 -0.00002 -0.00006 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00014 0.00011 0.00003 0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00022 0.00020 0.00027 0.00011 -0.00009 -0.00017 -0.00009 -0.00017 0.00003 0.00012 0.00012 -0.00001 0.00012 0.00003 0.00006 0.00004 0.00003 -0.00024 0.00004 0.00001 -0.00008 -0.00007 0.00012 -0.00009 -0.00004 -0.00004 0.00010 -0.00006 -0.00005 -0.00021 0.00021 -0.00020 0.00015 -0.00006 -0.00009 0.00005 0.00003 0.00003 -0.00021 -0.00004 0.00015 -0.00007 -0.00005 0.00011 -0.00017 0.00013 0.00004 -0.00013 0.00008 0.00004 -0.00005 0.00012 -0.00008 -0.00020 -0.00013 0.00034 -0.00011 0.00022 -0.00004 0.00029 0.00024 0.00003 0.00023 0.00017 -0.00004 0.00016 -0.00056 -0.00012 -0.00050 -0.00006 0.00034 -0.00011 0.00036 -0.00010 0.00024 0.00015 0.00022 0.00014 0.00007 -0.00025 -0.00014 -0.00046 0.00017 0.00010 -0.00030 -0.00024 0.00003 0.00009 -0.00069 -0.00058 -0.00062 -0.00051 -0.00064 -0.00053 0.00000 0.00010 -0.00007 0.00003 0.00009 0.00007 -0.00002 -0.00004 -0.00012 -0.00012 -0.00014 -0.00009 0.00018 0.00016 0.00002 0.00009 0.00001 -0.00002 0.00003 0.00003 0.00016 -0.00012 -0.00005 -0.00008 0.00000 0.00034 0.00004 0.00006 0.00010 0.00018 0.00014 0.00002 -0.00014 0.00029 -0.00018 -0.00011 -0.00007 0.00012 -0.00025 0.00027 0.00030 0.00013 -0.00042 0.00016 0.00001 -0.00005 -0.00012 -0.00012 0.00013 0.00016 0.00003 -0.00020 -0.00029 0.00028 0.00001 0.00020 0.00006 -0.00026 0.00013 -0.00006 -0.00006 0.00020 0.00000 -0.00021 -0.00065 0.00016 -0.00099 -0.00018 0.00073 0.00067 0.00081 0.00105 0.00100 0.00113 -0.00023 0.00014 -0.00057 -0.00019 0.00034 -0.00005 0.00033 -0.00006 -0.00031 -0.00001 -0.00029 0.00001 0.00118 0.00039 0.00031 -0.00048 0.00026 0.00036 0.00021 0.00012 0.00102 0.00092 0.00038 0.00024 0.00035 0.00021 0.00034 0.00020 0.00020 -0.00013 0.00031 -0.00002 -0.00020 -0.00014 -0.00005 0.00001 0.00011 0.00009 0.00014 0.00002 0.00009 -0.00001 -0.00008 -0.00008 0.00003 0.00011 0.00014 0.00002 0.00028 -0.00010 0.00001 -0.00004 0.00003 0.00010 0.00008 0.00007 0.00002 0.00011 0.00026 -0.00007 -0.00017 0.00025 -0.00008 -0.00017 -0.00012 -0.00009 -0.00004 0.00007 0.00046 0.00007 -0.00051 0.00021 0.00004 -0.00002 -0.00033 -0.00016 0.00028 0.00010 -0.00002 -0.00008 -0.00046 0.00041 0.00005 0.00008 0.00014 -0.00021 0.00008 0.00006 -0.00014 0.00000 -0.00013 0.00013 -0.00076 0.00038 -0.00103 0.00011 0.00096 0.00070 0.00103 0.00122 0.00096 0.00129 -0.00079 0.00003 -0.00107 -0.00025 0.00068 -0.00016 0.00068 -0.00016 -0.00007 0.00014 -0.00007 0.00014 0.00125 0.00014 0.00017 -0.00094 0.00043 0.00047 -0.00008 -0.00012 0.00105 0.00101 -0.00031 -0.00034 -0.00027 -0.00030 -0.00030 -0.00033 0.00020 -0.00003 0.00024 0.00000 -0.00011 -0.00007 -0.00007 -0.00004 2.38000 2.37405 2.43818 2.62298 2.81816 2.72078 2.61810 2.73495 1.93842 2.56725 1.94861 1.92692 2.66830 2.71324 2.86757 2.08976 2.09080 2.76498 2.56479 2.07702 2.06853 2.07545 2.12216 2.12530 2.03354 2.24739 2.02267 2.01292 1.97463 2.14271 2.13858 2.08666 2.08730 2.12025 2.07553 1.98707 1.82485 1.90577 1.91425 1.93963 1.88660 2.11670 2.16341 2.00307 1.94984 2.23316 2.10004 2.06819 2.24505 1.96989 2.16141 2.02050 2.09991 2.11763 2.12804 2.03698 -0.07648 3.04878 3.13847 -0.01945 1.14156 -3.05277 -1.03731 -2.06972 0.01913 2.03459 -3.14131 0.00440 0.07011 -3.06737 -3.11439 0.02296 0.00387 3.14123 3.11986 -0.03151 0.00149 3.13330 -3.13879 0.01871 -0.24055 2.91695 3.12948 -0.03061 3.13401 0.00931 -0.02381 3.13469 -2.37650 0.82113 1.86918 -1.21638 -0.21585 2.98178 0.02256 -3.10803 -3.13895 0.01365 -3.07097 0.03403 0.01216 3.11716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000045 0.003326 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.279353e-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 R21 R22 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 11 13 13 14 14 10 12 7 8 9 10 10 12 17 8 19 20 11 11 13 15 16 12 14 18 21 22 1.2594 1.2563 1.2902 1.388 1.4913 1.4398 1.3855 1.4473 1.0258 1.3585 1.0311 1.0197 1.4119 1.4358 1.5175 1.1059 1.1064 1.4631 1.3572 1.0991 1.0946 1.0982 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 8 9 10 10 12 8 8 19 3 4 4 6 4 4 4 13 13 15 1 1 4 7 7 8 2 2 5 9 9 14 13 13 21 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 12 17 17 19 20 20 11 6 11 11 13 15 16 15 16 16 4 5 5 8 12 12 5 11 11 14 18 18 21 22 22 121.5761 121.7748 116.5234 128.7513 115.8952 115.3414 113.1451 122.7735 122.5335 119.5523 119.5672 121.4774 118.948 113.8388 104.5536 109.1938 109.6976 111.1418 108.0784 121.2724 123.9554 114.772 111.7441 127.9273 120.3203 118.4944 128.6238 112.8789 123.8353 115.763 120.3237 121.331 121.935 116.7028 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 9 9 10 10 8 8 8 10 10 10 8 8 9 9 12 12 17 17 10 10 17 17 19 19 20 20 3 3 4 4 6 6 4 4 15 15 16 16 7 7 8 8 9 9 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 6 11 6 11 13 15 16 13 15 16 1 5 1 5 1 4 1 4 2 11 2 11 4 11 4 11 8 12 7 12 7 12 14 18 14 18 14 18 2 5 2 5 21 22 21 -4.3386 174.6609 179.88 -1.1205 65.3513 -174.9511 -59.4928 -118.6565 1.0411 116.4993 -179.9385 0.2502 4.0779 -175.7333 -178.4809 1.3247 0.1826 179.9882 178.7588 -1.8138 0.0892 179.5166 -179.9112 1.0639 -13.7917 167.1833 179.2816 -1.7806 179.5699 0.5406 -1.4245 179.5462 -136.1457 47.0666 107.1115 -69.6762 -12.3497 170.8626 1.2809 -178.0751 -179.8621 0.7819 -175.9473 1.9537 0.7009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.09989999999993 AuxInfo=1/0/N:14,13,9,11,8,12,10,6,5,7,4,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1,14.1/rA:22O1O1O1NNNN2C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s4s6;s4;s1s4s5;s7s8;s2s5s11;s9;s13;s9;s9;s5;s13;s6;s6;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.564290 0.000000 6.277100 2.834901 0.000000 2.306721 4.081330 4.709236 0.000000 2.312793 2.251530 4.273410 2.414001 0.000000 4.697514 4.840110 3.928668 2.390920 4.181704 0.000000 5.514366 3.021896 1.187269 3.701150 3.791332 2.743697 0.000000 3.588052 3.658351 3.500969 1.406037 2.807680 1.375411 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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 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13243 0.85925 0.97113 0.83569 1.18193 1.17165 1.06377 0.31693 0.30423 0.37876 1.13244 0.85920 0.97483 0.83591 1.10999 1.28524 1.01507 0.21953 0.39459 0.34829 1.13256 0.85899 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0.51257 0.22858 0.47583 0.16765 0.49073 0.15862 0.51606 0.24800 0.51825 0.25040 7.6918 -2.5593 0.8370 8.1495 -98.1314 -80.2807 -77.8398 -14.1717 -1.1077 -1.7742 -12.7141 5.1366 7.5775 -14.1717 -1.1077 -1.7742 105.2462 -14.8569 -8.2051 0.5305 -12.4712 9.8042 0.9082 1.5645 -0.0427 -0.1264 -2678.9695 -1057.2598 -147.4203 -49.8387 -18.7450 -62.3077 -38.4656 -0.6515 -11.8586 -622.5115 -393.8616 -209.4815 -1.1209 -3.7826 14.3160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:14,13,9,11,8,12,10,6,5,7,4,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1,14.1/rA:22O1O1O1NNNN2C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s4s6;s4;s1s4s5;s7s8;s2s5s11;s9;s13;s9;s9;s5;s13;s6;s6;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658340 0.000000 6.410402 2.936729 0.000000 2.354054 4.150511 4.777784 0.000000 2.335546 2.325446 4.358834 2.379956 0.000000 4.727180 4.851751 3.905948 2.373369 4.110750 0.000000 5.551409 3.117973 1.290156 3.664375 3.789419 2.619453 0.000000 3.615076 3.710243 3.562102 1.388011 2.752323 1.358474 2.357318 0.000000 2.772816 5.636126 6.071092 1.491255 3.731839 2.842113 4.864127 2.513586 0.000000 1.259387 3.641755 5.160814 1.439783 1.385479 3.703977 4.294032 2.470674 2.492877 0.000000 4.155343 2.452240 2.335518 2.463631 2.425279 2.407334 1.411856 1.435834 3.837956 2.896012 0.000000 3.700224 1.256250 2.947885 2.900332 1.447313 3.745800 2.583302 2.514639 4.388329 2.554324 1.463112 0.000000 3.838518 6.488187 6.574933 2.521046 4.736092 3.054556 5.329767 3.157912 1.517451 3.584673 4.519620 5.252313 0.000000 5.098633 7.646821 7.362412 3.690489 6.006302 3.558984 6.083751 4.089583 2.537332 4.865882 5.493856 6.407293 1.357185 0.000000 2.166382 5.957857 6.838495 2.067756 3.798674 3.904161 5.701145 3.360878 1.105875 2.422012 4.525702 4.765024 2.157973 3.169590 0.000000 3.509355 6.063012 6.235274 2.129038 4.323959 2.843690 5.013039 2.810930 1.106389 3.192543 4.141122 4.832534 2.176655 2.683941 1.790649 0.000000 2.539805 2.491966 5.028961 3.303154 1.025752 5.136441 4.643016 3.778045 4.537911 2.052567 3.347193 2.101837 5.558245 6.862877 4.406294 5.152957 0.000000 3.822364 6.358395 6.600097 2.783880 4.642554 3.494648 5.430406 3.407189 2.227205 3.596884 4.589865 5.186056 1.099077 2.134513 2.637208 3.129504 5.392541 0.000000 5.586534 4.870849 3.301685 3.262128 4.620226 1.031083 2.100125 2.002425 3.870253 4.472065 2.478062 3.936497 4.010915 4.399469 4.922193 3.817630 5.630216 4.362960 0.000000 4.895705 5.756454 4.900991 2.630199 4.735970 1.019671 3.618802 2.094003 2.537506 4.061938 3.347030 4.595157 2.391952 2.621924 3.641967 2.479216 5.745725 2.995480 1.798248 0.000000 5.928810 8.391132 7.982451 4.585305 6.818874 4.283808 6.730277 4.896869 3.534705 5.719339 6.240613 7.179416 2.141278 1.094609 4.093428 3.775423 7.661110 2.481332 5.007221 3.333918 0.000000 5.503860 8.038348 7.637943 4.050042 6.424445 3.737605 6.348350 4.395330 2.802582 5.273600 5.820331 6.791898 2.150545 1.098220 3.435651 2.495623 7.298430 3.122758 4.543035 2.780612 1.866717 0.000000 1.0717098 0.5162291 0.3579463 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= 152 152 152 152 152 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 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 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= 5050 NPrTT= 26424 LenC2= 4669 LenP2D= 16239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.49D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -714.926201431491 -714.915807686948 0.010393744543 -714.948556067139 -0.032748380191 -713.263976436992 1.684579630147 -715.137798652747 -1.873822215755 -715.103289768784 0.034508883964 -715.214735190133 -0.111445421349 -715.272724648901 -0.057989458768 -715.276572585842 -0.003847936942 -715.277211318335 -0.000638732493 -715.277283306060 -0.000071987725 -715.277290268400 -0.000006962340 -715.277291526895 -0.000001258495 -715.277284023325 0.000007503570 -715.277284173924 -0.000000150600 -715.277284168678 0.000000005247 -715.277284293108 -0.000000124430 -715.277284312030 -0.000000018922 -715.277284313038 -0.000000001008 -715.277284313116 -0.000000000078 -715.277284313129 -0.000000000013 -715.277284313118 0.000000000011 -715.277284313 22 7.128431234334e+02 -3.444892503081e+03 1.130700929082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02617887e+00 -1.00691829e+00 3.29286596e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.041656994 0.051194681 0.001885754 -0.079400504 0.013887992 -0.010327372 -0.138525227 0.012288265 -0.020531096 -0.008625730 -0.004927973 0.000196647 0.015581632 -0.011385472 0.002266211 -0.004555640 0.007060195 -0.002907077 0.142230197 -0.030710179 0.022005884 0.014758567 -0.001736557 0.004847331 -0.000859026 0.012872763 0.010667838 -0.036224566 -0.040953836 -0.001024203 -0.007062581 0.003287072 -0.000918828 0.066508992 0.008157867 0.007485445 -0.014304279 0.011300764 0.000941508 0.019124776 -0.019439484 -0.006334454 -0.012937918 -0.009358665 -0.003028060 -0.000419856 -0.000381591 -0.004907519 0.001048159 -0.007260121 0.000555967 0.000778803 -0.000025734 -0.003383264 -0.011061250 0.004422507 -0.000555079 0.010215911 0.003137053 -0.000728839 0.001884371 -0.000825499 -0.009421628 0.000188173 -0.000604047 0.013214834 0.142230197 0.030909676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.304409061484 -715.304440337197 -0.000031275714 -715.304438428769 0.000001908428 -715.304440663130 -0.000002234360 -715.304440722454 -0.000000059324 -715.304440763861 -0.000000041407 -715.304440771147 -0.000000007286 -715.304440771826 -0.000000000679 -715.304440771868 -0.000000000042 -715.304440771876 -0.000000000008 -715.304440771878 -0.000000000002 -715.304440772 11 7.121945070980e+02 -3.431662104924e+03 1.124380191558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.781233 -18.777188 -18.759341 -14.105614 -14.083534 -14.069635 -14.063667 -10.076811 -10.053359 -10.034327 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0.793009 0.825164 0.847247 0.861744 0.873403 0.901718 0.912478 0.958498 0.976786 1.005039 1.028914 1.037540 1.078588 1.100626 1.134801 1.141785 1.149835 1.207139 1.309308 1.325780 1.377325 1.421299 1.513361 1.632778 1.665630 1.720689 22.247505 22.365917 22.386685 22.521895 22.544221 22.633373 22.663402 31.418552 31.428761 31.450338 31.505868 41.503869 41.507344 41.552164 29.117345 29.117602 29.116953 22.044865 22.046987 22.043413 22.044797 15.958834 15.957023 15.957286 15.957276 15.956376 15.951820 15.956338 2.251562 2.536561 2.566084 2.097720 2.194737 2.090205 1.767864 1.789800 1.713765 1.965579 1.795174 1.891549 1.479606 1.339792 1.641436 1.649081 1.634505 1.236947 1.470476 1.409179 1.229965 2.389921 2.107495 1.485799 1.583866 1.493117 2.380441 1.244233 1.842763 2.063674 1.446153 1.853045 2.142815 2.157646 2.427806 1.954602 2.545376 2.344644 1.382645 2.127148 2.303703 1.716282 1.774902 2.315520 1.300232 1.571728 1.381517 1.517721 1.561469 2.006571 1.801727 1.951713 1.972407 2.010073 2.162086 0.866277 1.747607 1.476178 1.662782 1.753787 1.665343 1.199839 1.804149 1.348970 1.544185 2.486264 1.881103 1.599320 1.961708 1.694437 2.085799 2.324926 1.810354 1.594199 1.823605 2.154589 2.258029 1.896689 2.336900 2.398217 3.173443 2.072361 2.220835 2.878529 2.785631 2.634589 2.119880 2.350029 2.129504 2.114571 2.568753 2.511623 2.345687 2.380188 2.580590 2.433025 2.461618 2.431065 2.521821 2.591921 2.961644 2.678437 2.845727 2.729330 2.867216 2.677586 2.569322 2.897766 2.742225 2.877169 2.756555 2.892618 2.838834 2.851454 2.855260 2.736930 2.787041 2.867792 2.731861 2.851625 3.114210 3.739020 3.689194 3.608446 4.095678 5.140932 4.984837 5.171808 57.409840 57.398077 57.397576 57.399173 57.397357 57.393901 57.392953 80.071828 80.074028 80.071605 80.069140 105.845582 105.845244 105.842339 7.121945070980D+02 PT1044.700S 2018-02-10T07:17:30.000+01:00 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 O N N N N C C C C C C C H H H H H H H H -0.215759 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156 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 -18.78123 -18.77719 -18.75934 -14.10561 -14.08353 -14.06964 -14.06367 -10.07681 -10.05336 -10.03433 -9.98520 -9.95693 -9.95663 -9.94166 -1.01907 -1.00942 -0.97180 -0.95330 -0.88768 -0.86904 -0.77760 -0.75647 -0.68755 -0.66599 -0.63731 -0.59329 -0.57374 -0.55152 -0.51725 -0.50515 -0.49106 -0.46936 -0.45750 -0.44403 -0.42752 -0.41300 -0.40254 -0.39759 -0.38611 -0.37970 -0.37306 -0.35439 -0.35008 -0.32369 -0.28592 -0.27819 -0.26560 -0.26385 -0.23074 -0.22714 -0.15869 -0.12330 -0.07881 -0.07490 -0.04881 0.03144 0.04672 0.05870 0.06469 0.07575 0.08157 0.08622 0.09815 0.11064 0.12461 0.12931 0.13582 0.14328 0.16930 0.17799 0.18702 0.20284 0.21219 0.21409 0.22527 0.24813 0.25886 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0.18954 0.18290 0.24130 0.49738 0.21502 0.50928 0.23932 0.47980 0.15415 0.51082 0.23292 0.46497 0.16702 0.48124 0.16713 0.51031 0.25356 0.51073 0.25967 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 O N N N N C C C C C C C H H H H H H H H -0.245913 -0.199409 -0.225596 -0.228301 -0.405413 -0.617076 -0.057339 0.393416 -0.467425 0.217964 -0.063794 0.168550 -0.036544 -0.579804 0.287595 0.251401 0.366046 0.256267 0.368013 0.351635 0.236127 0.229599 0.00000 3.34585678e+00 -8.54673269e-01 1.48479097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5043 -2.1724 0.3774 8.7855 -99.9841 -82.9258 -77.9249 -15.7799 -0.9515 -0.8633 -13.0391 4.0191 9.0200 -15.7799 -0.9515 -0.8633 115.8075 -12.4217 -10.1723 3.4035 -10.2391 1.0949 1.9406 1.6996 -3.7144 0.1022 -2746.7189 -1142.1594 -129.5760 -60.5131 0.4689 -72.5071 -34.3504 14.6570 -19.4994 -640.7680 -393.0898 -214.8589 0.6246 0.6139 13.8193 0 -715.3044408 4.025E-9 4.989E-5 -9.6942861,2.9881387,6.7061474,-11.731936,-0.7074235,-0.6418757 C01 [X(C7H8N4O3)] 3.3458568 -0.8546733 0.1484791 @ 0.000040757 0.000065845 0.000052779 -0.000062987 0.000014222 -0.000010896 -0.000101117 -0.000009967 -0.000017716 -0.000069435 -0.000006710 0.000014475 0.000060571 -0.000119292 0.000027399 -0.000055375 -0.000053484 -0.000011908 0.000126568 -0.000134067 0.000027203 -0.000001827 0.000084969 0.000094070 -0.000000572 0.000066221 0.000017699 -0.000022698 -0.000013691 -0.000113291 0.000072462 0.000071085 -0.000023658 0.000010018 0.000079453 0.000011062 0.000003417 0.000068287 0.000047604 0.000046103 -0.000035953 -0.000053588 0.000004469 -0.000011399 -0.000039908 -0.000005284 -0.000033311 -0.000000251 -0.000014138 0.000010644 -0.000004077 0.000006912 0.000000372 -0.000024377 -0.000044547 -0.000052014 -0.000016199 0.000002259 0.000000264 -0.000015130 -0.000001017 0.000003358 -0.000005541 0.000005461 0.000005168 0.000044248 188.09989999999993 AuxInfo=1/0/N:14,13,9,11,8,12,10,6,5,7,4,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1,14.1/rA:22O1O1O1NNNN2C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s4s6;s4;s1s4s5;s7s8;s2s5s11;s9;s13;s9;s9;s5;s13;s6;s6;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000250716 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:14,13,9,11,8,12,10,6,5,7,4,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1,14.1/rA:22O1O1O1NNNN2C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s4s6;s4;s1s4s5;s7s8;s2s5s11;s9;s13;s9;s9;s5;s13;s6;s6;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25220.inp" -scrdir="/scratch/" chk=000250716-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 000250716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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| 0.000172 0.000058 0.012920 0.003369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.7829566359 156 368 156 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 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 0 188.09989999999993 AuxInfo=1/0/N:14,13,9,11,8,12,10,6,5,7,4,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1,14.1/rA:22O1O1O1NNNN2C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s4s6;s4;s1s4s5;s7s8;s2s5s11;s9;s13;s9;s9;s5;s13;s6;s6;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658340 0.000000 6.410402 2.936729 0.000000 2.354054 4.150511 4.777784 0.000000 2.335546 2.325446 4.358834 2.379956 0.000000 4.727180 4.851752 3.905948 2.373369 4.110750 0.000000 5.551409 3.117973 1.290156 3.664376 3.789419 2.619453 0.000000 3.615076 3.710244 3.562102 1.388011 2.752323 1.358474 2.357318 0.000000 2.772816 5.636127 6.071093 1.491256 3.731839 2.842113 4.864128 2.513586 0.000000 1.259388 3.641756 5.160814 1.439782 1.385479 3.703976 4.294032 2.470674 2.492876 0.000000 4.155343 2.452241 2.335518 2.463631 2.425279 2.407334 1.411856 1.435834 3.837956 2.896012 0.000000 3.700224 1.256251 2.947885 2.900332 1.447313 3.745799 2.583302 2.514639 4.388329 2.554324 1.463113 0.000000 3.838518 6.488188 6.574933 2.521046 4.736092 3.054556 5.329768 3.157912 1.517450 3.584673 4.519619 5.252313 0.000000 5.098633 7.646822 7.362413 3.690489 6.006302 3.558984 6.083751 4.089582 2.537332 4.865881 5.493856 6.407293 1.357186 0.000000 2.166382 5.957857 6.838495 2.067755 3.798673 3.904160 5.701144 3.360878 1.105874 2.422011 4.525701 4.765024 2.157972 3.169590 0.000000 3.509355 6.063012 6.235274 2.129038 4.323959 2.843689 5.013039 2.810930 1.106390 3.192543 4.141121 4.832534 2.176656 2.683941 1.790649 0.000000 2.539805 2.491965 5.028960 3.303153 1.025752 5.136440 4.643015 3.778045 4.537912 2.052567 3.347193 2.101837 5.558245 6.862877 4.406294 5.152958 0.000000 3.822365 6.358396 6.600098 2.783881 4.642554 3.494649 5.430407 3.407190 2.227205 3.596883 4.589865 5.186057 1.099077 2.134513 2.637208 3.129505 5.392541 0.000000 5.586535 4.870849 3.301685 3.262129 4.620226 1.031084 2.100125 2.002425 3.870254 4.472065 2.478061 3.936496 4.010916 4.399470 4.922193 3.817630 5.630216 4.362961 0.000000 4.895706 5.756454 4.900990 2.630199 4.735969 1.019671 3.618801 2.094002 2.537507 4.061938 3.347029 4.595157 2.391953 2.621924 3.641966 2.479216 5.745724 2.995481 1.798249 0.000000 5.928809 8.391132 7.982451 4.585305 6.818873 4.283807 6.730277 4.896868 3.534704 5.719338 6.240612 7.179415 2.141278 1.094608 4.093428 3.775422 7.661109 2.481332 5.007221 3.333917 0.000000 5.503860 8.038348 7.637944 4.050042 6.424445 3.737605 6.348350 4.395329 2.802582 5.273599 5.820331 6.791897 2.150546 1.098219 3.435651 2.495623 7.298430 3.122758 4.543035 2.780612 1.866717 0.000000 C7H8N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:14,13,9,11,8,12,10,6,5,7,4,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,12.1,13.1,14.1/rA:22O1O1O1NNNN2C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s4s6;s4;s1s4s5;s7s8;s2s5s11;s9;s13;s9;s9;s5;s13;s6;s6;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0717099 0.5162291 0.3579462 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= 26424 LenC2= 4669 LenP2D= 16239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.49D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -714.928359460141 -714.834965519383 0.093393940757 -714.792767149598 0.042198369786 -712.662247479436 2.130519670161 -712.662356122097 -0.000108642661 -712.618106988608 0.044249133489 -713.497561923963 -0.879454935355 -710.259908123329 3.237653800635 -714.921951856079 -4.662043732750 -714.913606951787 0.008344904292 -715.206766518340 -0.293159566553 -715.280763595286 -0.073997076945 -715.299743679140 -0.018980083855 -715.303622079307 -0.003878400167 -715.304352879589 -0.000730800282 -715.304463836495 -0.000110956907 -715.304471179634 -0.000007343139 -715.304473188744 -0.000002009109 -715.304473778764 -0.000000590020 -715.304473905855 -0.000000127092 -715.304473941255 -0.000000035400 -715.304473943098 -0.000000001843 -715.304473943289 -0.000000000191 -715.304473943354 -0.000000000065 -715.304473943360 -0.000000000006 -715.304473943 25 7.121943528523e+02 -3.431661737370e+03 1.124379953938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 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= 7.76D-15 1.45D-09 XBig12= 5.63D+02 1.56D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 3.90D+02 5.01D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.66D+00 1.88D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 1.18D-03 3.39D-03. 53 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 3.74D-07 7.51D-05. 12 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 2.99D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 3.52D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.253 -1.064 132.583 6.315 2.783 59.923 396.641 -39.518 290.957 26.895 8.737 95.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT966.800S 2018-02-10T07:21:43.000+01:00 -18.78123 -18.77720 -18.75935 -14.10560 -14.08354 -14.06964 -14.06367 -10.07681 -10.05337 -10.03433 -9.98520 -9.95694 -9.95664 -9.94167 -1.01907 -1.00942 -0.97181 -0.95330 -0.88768 -0.86904 -0.77761 -0.75647 -0.68755 -0.66598 -0.63731 -0.59329 -0.57374 -0.55152 -0.51725 -0.50515 -0.49106 -0.46936 -0.45750 -0.44403 -0.42752 -0.41301 -0.40254 -0.39759 -0.38611 -0.37970 -0.37306 -0.35440 -0.35008 -0.32370 -0.28593 -0.27818 -0.26561 -0.26385 -0.23075 -0.22714 -0.15870 -0.12330 -0.07881 -0.07490 -0.04881 0.03143 0.04672 0.05870 0.06470 0.07575 0.08157 0.08622 0.09816 0.11064 0.12461 0.12930 0.13582 0.14327 0.16930 0.17799 0.18702 0.20283 0.21219 0.21409 0.22528 0.24807 0.25886 0.26993 0.27464 0.27802 0.28755 0.29130 0.30346 0.31452 0.33312 0.34540 0.35684 0.36879 0.38458 0.39294 0.40874 0.41427 0.42595 0.43734 0.44667 0.45769 0.46550 0.46928 0.50290 0.51080 0.53593 0.54014 0.56815 0.58052 0.59790 0.62108 0.63313 0.64580 0.68679 0.70372 0.70891 0.74547 0.76620 0.77234 0.78139 0.78923 0.79301 0.82516 0.84724 0.86174 0.87340 0.90171 0.91248 0.95851 0.97679 1.00504 1.02892 1.03754 1.07859 1.10063 1.13482 1.14180 1.14984 1.20714 1.30931 1.32577 1.37731 1.42131 1.51339 1.63279 1.66567 1.72072 22.24750 22.36592 22.38668 22.52189 22.54422 22.63337 22.66340 31.41855 31.42876 31.45034 31.50587 41.50386 41.50734 41.55216 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 O N N N N C C C C C C C H H H H H H H H -0.245939 -0.199398 -0.225577 -0.228212 -0.405440 -0.617121 -0.057346 0.393320 -0.467421 0.217994 -0.063761 0.168570 -0.036626 -0.579809 0.287572 0.251405 0.366068 0.256302 0.368020 0.351653 0.236125 0.229619 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 O O O N N N N C C C C C C C -0.245939 -0.199398 -0.225577 -0.228212 -0.039372 0.102552 -0.057346 0.393320 0.071556 0.217994 -0.063761 0.168570 0.219676 -0.114065 0.00000 -3.39542637e+00 -6.07393788e-01 -2.21771654e-01 1.75252706e+02 -1.06360583e+00 1.32583153e+02 6.31543482e+00 2.78319097e+00 5.99225550e+01 0.0009 0.0009 0.0013 5.2861 7.1858 8.3908 58.0899 73.5665 84.5894 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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