Gaussian 09 GINC-KIMIK2002 LMORAN of-vacuum-ligands EM64L-G09RevD.01 18-Jan-2019 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 27 C1[X(C3H6N2)] C1[X(C3H6N2)] RB3LYP GenECP FOpt #popt freq b3lyp/genecp 5d 7f empiricaldispersion=gd3 scf=(xqc,maxcyc=1000,conver=8,nosym) 64.0455 0 1 AuxInfo=1/0/N:1,4,3,5,2,7/CRV:1.2,3.5,6.2/rA:11C2NC5CNHH2HHHH/rB:s1;s2;s3;s1s4;s3;s3s4;s2;s5;s3;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32709.inp" -scrdir="/scratch/" mem=3200MB nprocshared=4 #p opt freq b3lyp/genecp 5d 7f empiricaldispersion=gd3 scf=(xqc,maxcyc 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,8=11,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=31/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 of-vacuum-ligands 1 2 3 4 5 6 7 8 9 10 11 12 14 12 12 14 1 1 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 3 3 4 4 4 5 2 5 3 8 4 6 7 10 5 7 11 9 1.3482 1.3482 1.4807 1.008 1.5479 1.0961 1.2623 1.0961 1.4807 1.0961 1.0961 1.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 2 2 4 4 6 6 7 3 3 5 5 7 1 1 4 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 3 8 8 4 6 7 10 6 10 7 10 10 5 11 7 11 11 4 9 9 104.5641 116.3243 121.5975 122.078 101.3936 111.1049 110.7088 111.1013 72.8058 143.6291 108.9597 108.4521 106.3619 101.3935 147.2949 111.105 111.101 108.4524 116.3243 121.5977 122.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 1 1 1 1 8 8 8 8 2 2 6 6 10 10 3 3 7 7 11 11 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 2 2 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 8 4 9 4 6 7 10 4 6 7 10 5 11 5 11 5 11 1 9 1 9 1 9 0.0459 179.9357 0.0461 179.9198 -0.1091 -75.9003 45.3134 163.2629 -179.9983 104.2105 -134.5758 -16.6263 0.1159 173.5939 108.9084 -77.6137 -153.128 20.3499 -0.1093 -179.9823 -55.5004 124.6266 -176.3374 3.7895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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= 703 NPrTT= 3678 LenC2= 704 LenP2D= 2997. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 102 RedAO= T EigKep= 1.31D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00517 0.00914 0.02259 0.04393 0.04592 0.05705 0.06853 0.07403 0.09060 0.10433 0.13865 0.15424 0.15520 0.18064 0.22845 0.26153 0.31277 0.33659 0.34139 0.34887 0.35324 0.37996 0.46351 0.46579 0.53988 0.56445 RFO step: Lambda=-5.07738227D-09. 1 2 0.00009168 0.00000001 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.55343 2.55355 2.79772 1.90612 2.91393 2.07615 4.15875 2.06741 2.79772 2.07612 2.06742 1.90613 1.82279 2.01423 2.10900 2.12317 1.75842 1.93296 1.82626 1.94934 1.95109 1.97088 2.29783 1.89888 1.51032 1.75840 1.97057 1.93295 1.94938 1.89893 2.01417 2.10881 2.12305 -0.11334 -2.97146 -0.11384 -2.97054 0.27130 -1.79555 0.76075 2.36820 3.12690 1.06005 -2.66684 -1.05939 -0.28973 -2.37103 1.76388 -0.31743 -2.37113 1.83075 0.27161 3.12577 -1.79552 1.05864 2.36815 -1.06087 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00006 -0.00003 0.00001 -0.00002 -0.00004 0.00033 0.00002 0.00019 0.00006 -0.00004 0.00006 0.00004 -0.00032 -0.00041 -0.00031 -0.00033 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00015 -0.00001 -0.00018 0.00007 -0.00010 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00019 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00004 0.00005 0.00000 -0.00011 0.00003 0.00010 0.00001 0.00001 0.00000 0.00001 0.00001 0.00007 -0.00004 0.00007 0.00008 -0.00025 -0.00002 -0.00004 0.00004 -0.00006 -0.00014 -0.00016 -0.00008 -0.00018 0.00006 -0.00001 0.00006 -0.00001 0.00005 -0.00002 -0.00009 0.00023 0.00006 0.00038 0.00004 0.00037 0.00006 0.00001 -0.00003 0.00001 -0.00005 0.00000 -0.00019 0.00002 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00008 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00005 0.00011 -0.00004 -0.00012 0.00005 0.00014 0.00002 -0.00001 -0.00006 -0.00002 0.00002 0.00004 -0.00008 0.00040 0.00010 -0.00006 0.00004 -0.00008 0.00010 -0.00002 -0.00045 -0.00057 -0.00039 -0.00052 0.00001 -0.00007 0.00005 -0.00002 0.00003 -0.00005 -0.00007 0.00008 0.00004 0.00020 0.00011 0.00027 2.55349 2.55356 2.79770 1.90612 2.91388 2.07616 4.15856 2.06743 2.79769 2.07616 2.06743 1.90613 1.82279 2.01421 2.10892 2.12315 1.75842 1.93296 1.82627 1.94934 1.95118 1.97083 2.29794 1.89884 1.51020 1.75845 1.97071 1.93297 1.94937 1.89887 2.01415 2.10883 2.12309 -0.11342 -2.97106 -0.11374 -2.97060 0.27134 -1.79563 0.76085 2.36817 3.12644 1.05948 -2.66723 -1.05990 -0.28972 -2.37110 1.76393 -0.31745 -2.37110 1.83070 0.27154 3.12585 -1.79547 1.05884 2.36827 -1.06061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.000394 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.424331e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 3 3 4 4 4 5 2 5 3 8 4 6 7 10 5 7 11 9 1.3512 1.3513 1.4805 1.0087 1.542 1.0987 2.2007 1.094 1.4805 1.0986 1.094 1.0087 -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 2 1 1 3 2 2 2 2 4 4 6 6 7 3 3 5 5 7 1 1 4 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 3 8 8 4 6 7 10 6 10 7 10 10 5 11 7 11 11 4 9 9 104.4381 115.4067 120.8366 121.6489 100.75 110.7505 104.637 111.6888 111.789 112.9231 131.6559 108.798 86.5348 100.749 112.9052 110.7499 111.6912 108.8005 115.4033 120.8257 121.6418 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 2 2 1 1 1 1 8 8 8 8 2 2 6 6 10 10 3 3 7 7 11 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 2 2 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 3 8 4 9 4 6 7 10 4 6 7 10 5 11 5 11 5 11 1 9 1 9 1 -6.4939 -170.2519 -6.5227 -170.1996 15.5443 -102.8776 43.5878 135.6878 179.158 60.7362 -152.7984 -60.6985 -16.6002 -135.8502 101.0626 -18.1873 -135.8559 104.8941 15.562 179.0932 -102.8757 60.6555 135.6852 -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 (5D, 7F) 6 7 8 9 10 11 1 3 4 2 5 6-31+g* 1 6 No pseudopotential on this center. 2 7 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 11 11 11 1.00e+00 60 F Grimme-D3 -0.0045462893 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:1,4,3,5,2,7/CRV:1.2,3.5,6.2/rA:11C2NC5CNHH2HHHH/rB:s1;s2;s3;s1s4;s3;s3s4;s2;s5;s3;s4;/rC:;;;;;;;;;;; 0.000000 1.348189 0.000000 2.404265 1.480678 0.000000 2.404266 2.343923 1.547910 0.000000 1.348187 2.132919 2.343923 1.480681 0.000000 2.832059 2.136021 1.096086 1.610694 2.547112 0.000000 2.687537 2.260042 1.262331 1.096085 2.136024 1.921971 0.000000 2.063432 1.008002 2.189466 3.318850 3.096483 2.831130 3.098823 0.000000 2.063432 3.096484 3.318850 2.189467 1.008002 3.411534 2.929002 4.018972 0.000000 3.314989 2.136001 1.096118 2.515916 3.409887 1.778600 1.890640 2.431571 4.384719 0.000000 3.329984 3.434966 2.540256 1.096118 2.135999 2.405714 1.778603 4.413442 2.417291 3.360495 0.000000 C3H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:1,4,3,5,2,7/CRV:1.2,3.5,6.2/rA:11C2NC5CNHH2HHHH/rB:s1;s2;s3;s1s4;s3;s3s4;s2;s5;s3;s4;/rC:;;;;;;;;;;; 8.3180617 8.1319413 4.2354075 -14.35965 -14.35542 -10.25594 -10.21181 -10.20810 -1.00349 -0.87279 -0.83203 -0.63913 -0.62784 -0.54255 -0.52022 -0.48390 -0.46320 -0.43913 -0.35527 -0.30257 -0.21656 -0.14547 -0.00510 0.00372 0.01403 0.02578 0.03664 0.03814 0.04522 0.07114 0.08397 0.08714 0.10288 0.11080 0.12213 0.13417 0.13796 0.14744 0.16442 0.18274 0.19888 0.20613 0.20958 0.22465 0.25541 0.26449 0.27148 0.29615 0.30250 0.31463 0.33601 0.37677 0.42642 0.44438 0.60513 0.64368 0.66779 0.70022 0.72729 0.74098 0.77772 0.81776 0.82782 0.87990 0.90098 0.93543 0.95519 0.97120 0.97801 1.02061 1.03432 1.07561 1.10451 1.14733 1.18829 1.25359 1.31148 1.36294 1.40174 1.42970 1.49726 1.54040 1.58061 1.66316 1.71867 1.88235 1.90914 1.96284 2.02077 2.05536 2.09815 2.18941 2.20668 2.22069 2.31712 2.32693 2.39530 2.51196 2.57627 2.58810 2.67068 2.69126 2.82031 2.92140 2.93927 1-A. -0.9554 3.3316 -0.3617 3.4847 -22.9301 -36.7925 -34.8051 1.0463 0.8983 -0.6771 8.5792 -5.2833 -3.2959 1.0463 0.8983 -0.6771 1.6392 20.3615 0.4149 -4.5119 -3.2349 -1.2829 -1.2870 0.7268 -0.7817 0.8595 -145.0307 -267.0531 -53.0477 5.0781 3.4359 10.1409 -2.1225 2.4486 0.2223 -60.2153 -49.0181 -51.8399 -2.0991 1.2702 -0.9261 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,5/E:(1,2)(4,5)/CRV:3.2/rA:11C2NCCNHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s3;s4;/rC:;;;;;;;;;;; 0.000000 1.351217 0.000000 2.394619 1.480491 0.000000 2.394630 2.328347 1.541985 0.000000 1.351282 2.135943 2.328331 1.480492 0.000000 3.017294 2.133415 1.098653 2.200550 2.946267 0.000000 3.017271 2.946461 2.200716 1.098635 2.133395 3.043720 0.000000 2.059240 1.008674 2.185502 3.303264 3.091815 2.585650 3.886789 0.000000 2.059195 3.091704 3.303221 2.185434 1.008678 3.886797 2.585126 4.009759 0.000000 3.220667 2.141476 1.094029 2.211052 3.204826 1.782851 2.397708 2.596933 4.131007 0.000000 3.220702 3.204672 2.210833 1.094030 2.141508 2.397152 1.782865 4.131023 2.597319 2.878145 0.000000 C3H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,5/E:(1,2)(4,5)/CRV:3.2/rA:11C2NCCNHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s3;s4;/rC:;;;;;;;;;;; 8.0891014 8.0023654 4.2725570 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= 107 107 107 107 107 MxSgAt= 11 MxSgA2= 11. Grimme-D3 -0.0046326926 Grimme-D3 -0.0047213425 Grimme-D3 -0.0048018125 Grimme-D3 -0.0047331545 Grimme-D3 -0.0047777388 Grimme-D3 -0.0048214091 Grimme-D3 -0.0048334756 Grimme-D3 -0.0048115032 Grimme-D3 -0.0047831340 Grimme-D3 -0.0047699913 Grimme-D3 -0.0047586289 Grimme-D3 -0.0047511980 Grimme-D3 -0.0047460897 Grimme-D3 -0.0047439082 Grimme-D3 -0.0047423201 Grimme-D3 -0.0047417710 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= 703 NPrTT= 3678 LenC2= 704 LenP2D= 2988. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 102 RedAO= T EigKep= 1.27D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 107 107 107 107 107 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -227.042163885268 -227.081080403116 -0.038916517847 -227.142238314149 -0.061157911033 -227.143901183404 -0.001662869255 -227.144511301041 -0.000610117637 -227.144558655554 -0.000047354513 -227.144566786262 -0.000008130707 -227.144566842469 -0.000000056207 -227.144566867351 -0.000000024883 -227.144566869060 -0.000000001708 -227.144566869121 -0.000000000062 -227.144566869128 -0.000000000007 -227.144566869127 0.000000000001 -227.144566869 13 2.260610170965e+02 -8.837146918285e+02 2.525897319933e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=14781389. IVT= 54342 IEndB= 54342 NGot= 419430400 MDV= 405576428 LenX= 405576428 LenY= 405564538 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.75882862e-01 1.31075834e+00 -1.42288840e-01 1 2 3 4 5 6 7 8 9 10 11 6 7 6 6 7 1 1 1 1 1 1 -0.016675116 -0.001226831 -0.003067759 -0.003866316 0.000534947 0.012208721 0.071540216 -0.004985978 -0.159973451 -0.086407615 -0.026943568 0.072879303 0.017552754 -0.014663538 0.001544251 0.073113202 0.005920967 -0.030057454 -0.059673459 0.008378891 0.093114380 0.000556655 0.003404097 -0.002030618 -0.000195515 0.001917803 0.003809202 -0.020559402 0.011224044 0.029438973 0.024614595 0.016439165 -0.017865548 0.159973451 0.044872578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -227.389058890718 -227.389059634519 -0.000000743801 -227.389059641728 -0.000000007210 -227.389059645046 -0.000000003318 -227.389059645707 -0.000000000661 -227.389059645742 -0.000000000035 -227.389059645745 -0.000000000003 -227.389059645746 -0.000000000001 -227.389059646 8 2.258515476804e+02 -8.806106458305e+02 2.512584681673e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=14781389. IVT= 54342 IEndB= 54342 NGot= 419430400 MDV= 405576428 LenX= 405576428 LenY= 405564538 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT577.600S 2019-01-18T12:54:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C N C C N H H H H H H 0.278100 -0.605900 -0.505437 -0.454747 -0.585221 0.289837 0.287926 0.419071 0.415106 0.231504 0.229762 0.00000 -14.35041 -14.35037 -10.22759 -10.22746 -10.20500 -0.98720 -0.86884 -0.76084 -0.63189 -0.62198 -0.51642 -0.49685 -0.45551 -0.43464 -0.40233 -0.39025 -0.34299 -0.23726 -0.21200 0.00028 0.01612 0.02031 0.02672 0.04737 0.04954 0.06399 0.07350 0.07856 0.09557 0.10806 0.12549 0.12707 0.13794 0.15679 0.16980 0.17856 0.18370 0.18817 0.21010 0.22669 0.22683 0.26026 0.28575 0.28578 0.29916 0.30036 0.31880 0.34341 0.35612 0.41851 0.45170 0.62438 0.62967 0.64501 0.67171 0.70004 0.72883 0.75393 0.80825 0.82277 0.88578 0.89964 0.90549 0.97076 0.98975 1.02777 1.02790 1.04017 1.05519 1.08067 1.10320 1.16782 1.21791 1.29116 1.40986 1.41467 1.42038 1.52303 1.52433 1.68091 1.69468 1.80985 1.82647 1.92636 1.95783 1.99380 2.05800 2.10143 2.15116 2.20501 2.21495 2.30830 2.40757 2.43812 2.48361 2.52930 2.56859 2.66131 2.69942 2.71457 2.92315 2.93797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C N C C N H H H H H H 0.278352 -0.611445 -0.334105 -0.333995 -0.611417 0.198309 0.198301 0.409343 0.409304 0.198676 0.198677 0.00000 -8.69617311e-05 1.37763694e+00 -5.62381332e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 3.5016 -0.0014 3.5016 -23.5895 -37.1844 -32.3804 -0.0016 -0.6448 0.0012 7.4620 -6.1330 -1.3290 -0.0016 -0.6448 0.0012 -0.0058 22.1532 -0.0008 0.0035 -4.6253 -0.0080 -0.0001 4.3808 0.0003 0.6778 -152.6635 -270.1961 -52.5138 -0.0039 -0.0750 -0.0116 -0.0008 -1.7442 0.0011 -61.9290 -43.1380 -47.1362 0.0055 1.1175 -0.0001 (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)|(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)|(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)|(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) 0 1-A -227.3890596 1.771E-9 1.552E-5 5.1998311,-4.5517927,-0.6480385,0.0597362,-1.5425245,-0.1758459 C01 [X(C3H6N2)] 0.0017168 1.3762114 0.0626341 -0.000013260 -0.000019193 0.000000913 0.000024697 0.000041445 0.000015311 -0.000005855 -0.000031306 -0.000000057 0.000014150 -0.000025003 -0.000025494 -0.000012928 0.000021822 -0.000002674 0.000016419 0.000000886 0.000007138 -0.000002757 0.000010237 0.000003674 0.000001171 -0.000005545 0.000008372 -0.000004237 -0.000002151 -0.000020277 -0.000009428 0.000006368 0.000021227 -0.000007973 0.000002441 -0.000008132 64.0455 AuxInfo=1/0/N:3,4,1,2,5/E:(1,2)(4,5)/CRV:3.2/rA:11C2NCCNHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s3;s4;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2002 LMORAN of-vacuum-ligands EM64L-G09RevD.01 27 C1[X(C3H6N2)] RB3LYP GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,5/E:(1,2)(4,5)/CRV:3.2/rA:11C2NCCNHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s3;s4;/rC:;;;;;;;;;;; of-vacuum-ligands Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 14 12 12 14 1 1 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 1 -3.6000000 -4.5500000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-32710.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 3 3 4 4 4 5 2 5 3 8 4 6 7 10 5 7 11 9 1.3512 1.3513 1.4805 1.0087 1.542 1.0987 2.2007 1.094 1.4805 1.0986 1.094 1.0087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 1 1 3 2 2 2 2 4 4 6 6 7 3 3 5 5 7 1 1 4 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 3 8 8 4 6 7 10 6 10 7 10 10 5 11 7 11 11 4 9 9 104.4381 115.4067 120.8366 121.6489 100.75 110.7505 104.637 111.6888 111.789 112.9231 131.6559 108.798 86.5348 100.749 112.9052 110.7499 111.6912 108.8005 115.4033 120.8257 121.6418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 2 2 1 1 1 1 8 8 8 8 2 2 6 6 10 10 3 3 7 7 11 11 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 2 2 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 8 4 9 4 6 7 10 4 6 7 10 5 11 5 11 5 11 1 9 1 9 1 9 -6.4939 -170.2519 -6.5227 -170.1996 15.5443 -102.8776 43.5878 135.6878 179.158 60.7362 -152.7984 -60.6985 -16.6002 -135.8502 101.0626 -18.1873 -135.8559 104.8941 15.562 179.0932 -102.8757 60.6555 135.6852 -60.7836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00157 0.00367 0.00513 0.01990 0.03875 0.04600 0.05143 0.06094 0.06365 0.06993 0.08859 0.10722 0.11226 0.12050 0.17372 0.20923 0.24271 0.26398 0.28080 0.32583 0.33898 0.34113 0.35515 0.38698 0.47351 0.47930 0.49126 Angle between quadratic step and forces= 71.63 degrees. 1 2 0.00014765 0.00000004 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.55343 2.55355 2.79772 1.90612 2.91393 2.07615 4.15875 2.06741 2.79772 2.07612 2.06742 1.90613 1.82279 2.01423 2.10900 2.12317 1.75842 1.93296 1.82626 1.94934 1.95109 1.97088 2.29783 1.89888 1.51032 1.75840 1.97057 1.93295 1.94938 1.89893 2.01417 2.10881 2.12305 -0.11334 -2.97146 -0.11384 -2.97054 0.27130 -1.79555 0.76075 2.36820 3.12690 1.06005 -2.66684 -1.05939 -0.28973 -2.37103 1.76388 -0.31743 -2.37113 1.83075 0.27161 3.12577 -1.79552 1.05864 2.36815 -1.06087 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00001 -0.00009 0.00001 -0.00003 0.00001 -0.00019 0.00002 -0.00009 0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00015 -0.00002 0.00001 0.00004 0.00000 0.00004 0.00010 -0.00018 0.00011 -0.00002 -0.00024 0.00003 0.00013 0.00005 0.00000 -0.00006 0.00001 0.00004 0.00010 -0.00026 0.00059 0.00024 -0.00032 0.00018 0.00004 0.00025 0.00000 -0.00070 -0.00085 -0.00063 -0.00089 -0.00004 -0.00012 0.00006 -0.00002 -0.00002 -0.00009 -0.00013 0.00043 0.00000 0.00056 0.00004 0.00060 0.00012 -0.00001 -0.00009 0.00001 -0.00003 0.00001 -0.00019 0.00002 -0.00009 0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00015 -0.00002 0.00001 0.00004 0.00000 0.00004 0.00010 -0.00018 0.00011 -0.00002 -0.00024 0.00003 0.00013 0.00005 0.00000 -0.00006 0.00001 0.00004 0.00010 -0.00026 0.00059 0.00024 -0.00032 0.00018 0.00004 0.00025 0.00000 -0.00070 -0.00085 -0.00063 -0.00089 -0.00004 -0.00012 0.00006 -0.00002 -0.00002 -0.00009 -0.00013 0.00043 0.00000 0.00056 0.00004 0.00060 2.55355 2.55355 2.79764 1.90613 2.91390 2.07616 4.15856 2.06744 2.79764 2.07616 2.06744 1.90613 1.82278 2.01418 2.10884 2.12315 1.75843 1.93300 1.82626 1.94938 1.95119 1.97070 2.29794 1.89887 1.51008 1.75843 1.97070 1.93300 1.94938 1.89887 2.01418 2.10884 2.12315 -0.11360 -2.97087 -0.11360 -2.97086 0.27148 -1.79552 0.76100 2.36820 3.12619 1.05920 -2.66747 -1.06027 -0.28977 -2.37115 1.76394 -0.31744 -2.37115 1.83066 0.27148 3.12619 -1.79552 1.05920 2.36820 -1.06028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.000587 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.593669e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 3 3 4 4 4 5 2 5 3 8 4 6 7 10 5 7 11 9 1.3512 1.3513 1.4805 1.0087 1.542 1.0987 2.2007 1.094 1.4805 1.0986 1.094 1.0087 -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 2 1 1 3 2 2 2 2 4 4 6 6 7 3 3 5 5 7 1 1 4 1 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 3 8 8 4 6 7 10 6 10 7 10 10 5 11 7 11 11 4 9 9 104.4381 115.4067 120.8366 121.6489 100.75 110.7505 104.637 111.6888 111.789 112.9231 131.6559 108.798 86.5348 100.749 112.9052 110.7499 111.6912 108.8005 115.4033 120.8257 121.6418 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 2 2 1 1 1 1 8 8 8 8 2 2 6 6 10 10 3 3 7 7 11 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 2 2 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 3 8 4 9 4 6 7 10 4 6 7 10 5 11 5 11 5 11 1 9 1 9 1 -6.4939 -170.2519 -6.5227 -170.1996 15.5443 -102.8776 43.5878 135.6878 179.158 60.7362 -152.7984 -60.6985 -16.6002 -135.8502 101.0626 -18.1873 -135.8559 104.8941 15.562 179.0932 -102.8757 60.6555 135.6852 -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 Grimme-D3 -0.0047417710 0.000000 1.351217 0.000000 2.394619 1.480491 0.000000 2.394630 2.328347 1.541985 0.000000 1.351282 2.135943 2.328331 1.480492 0.000000 3.017294 2.133415 1.098653 2.200550 2.946267 0.000000 3.017271 2.946461 2.200716 1.098635 2.133395 3.043720 0.000000 2.059240 1.008674 2.185502 3.303264 3.091815 2.585650 3.886789 0.000000 2.059195 3.091704 3.303221 2.185434 1.008678 3.886797 2.585126 4.009759 0.000000 3.220667 2.141476 1.094029 2.211052 3.204826 1.782851 2.397708 2.596933 4.131007 0.000000 3.220702 3.204672 2.210833 1.094030 2.141508 2.397152 1.782865 4.131023 2.597319 2.878145 0.000000 C3H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,5/E:(1,2)(4,5)/CRV:3.2/rA:11C2NCCNHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s3;s4;/rC:;;;;;;;;;;; 8.0891014 8.0023654 4.2725570 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= 703 NPrTT= 3678 LenC2= 704 LenP2D= 2988. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 102 RedAO= T EigKep= 1.27D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 107 107 107 107 107 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -227.389059645742 -227.389059646 1 2.258515477844e+02 -8.806106462776e+02 2.512584685105e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=14781389. IVT= 54342 IEndB= 54342 NGot= 419430400 MDV= 405576428 LenX= 405576428 LenY= 405564538 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 419430184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=14729044. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.38D-15 2.78D-09 XBig12= 4.43D+01 2.66D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.38D-15 2.78D-09 XBig12= 9.21D+00 1.43D+00. 33 vectors produced by pass 2 Test12= 4.38D-15 2.78D-09 XBig12= 1.19D-01 6.04D-02. 33 vectors produced by pass 3 Test12= 4.38D-15 2.78D-09 XBig12= 6.89D-04 5.63D-03. 33 vectors produced by pass 4 Test12= 4.38D-15 2.78D-09 XBig12= 1.28D-06 2.04D-04. 21 vectors produced by pass 5 Test12= 4.38D-15 2.78D-09 XBig12= 1.52D-09 1.04D-05. 3 vectors produced by pass 6 Test12= 4.38D-15 2.78D-09 XBig12= 1.12D-12 1.81D-07. 3 vectors produced by pass 7 Test12= 4.38D-15 2.78D-09 XBig12= 1.91D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 192 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.594 0.000 59.787 0.061 0.002 40.633 75.859 -0.002 76.219 1.251 0.003 56.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT212.900S 2019-01-18T12:55:19.000+01:00 -14.35041 -14.35037 -10.22759 -10.22746 -10.20500 -0.98720 -0.86884 -0.76084 -0.63189 -0.62198 -0.51642 -0.49685 -0.45551 -0.43464 -0.40233 -0.39025 -0.34299 -0.23726 -0.21200 0.00028 0.01612 0.02031 0.02672 0.04737 0.04954 0.06399 0.07350 0.07856 0.09557 0.10806 0.12549 0.12707 0.13794 0.15679 0.16980 0.17856 0.18370 0.18817 0.21010 0.22669 0.22683 0.26026 0.28575 0.28578 0.29916 0.30036 0.31880 0.34341 0.35612 0.41851 0.45170 0.62438 0.62967 0.64501 0.67171 0.70004 0.72883 0.75393 0.80825 0.82277 0.88578 0.89964 0.90549 0.97076 0.98975 1.02777 1.02790 1.04017 1.05519 1.08067 1.10320 1.16782 1.21791 1.29116 1.40986 1.41467 1.42038 1.52303 1.52433 1.68091 1.69468 1.80985 1.82647 1.92636 1.95783 1.99380 2.05800 2.10143 2.15116 2.20501 2.21495 2.30830 2.40757 2.43812 2.48361 2.52930 2.56859 2.66131 2.69942 2.71457 2.92315 2.93797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C N C C N H H H H H H 0.278352 -0.611445 -0.334105 -0.333995 -0.611417 0.198309 0.198301 0.409343 0.409304 0.198676 0.198677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C N C C N 0.278352 -0.202102 0.062880 0.062983 -0.202113 0.00000 -8.70005399e-05 1.37763659e+00 -5.62210213e-04 5.35940280e+01 -1.70260061e-04 5.97870239e+01 6.13872456e-02 1.59741912e-03 4.06330785e+01 -21.2904 -19.6750 -0.0010 -0.0010 -0.0008 6.2985 138.0836 355.5719 504.0507 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 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 138.0815 355.5715 504.0502 622.7887 721.1472 865.3078 890.2466 941.0288 958.2689 1027.6208 1123.5540 1175.7609 1192.5778 1246.2549 1265.0276 1334.1825 1364.6974 1453.1161 1509.1278 1530.3290 1546.9954 3032.3735 3033.4014 3098.8268 3110.1815 3665.3224 3668.9733 2.1151 2.6540 1.1601 1.3610 3.1230 8.7017 1.5089 3.7230 2.5938 2.5725 1.5871 2.6978 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0.000 0.000 0.889 2.981 38.657 0.889 2.981 24.567 60.313 10.353 6.233 1 0.614 1.915 2.830 2 0.731 1.564 1.141 3 0.859 1.241 0.648 0.170959e-30 -30.767109 -70.843886 0.387990e+13 12.588820 28.986829 0.142144e-42 -42.847270 -98.659486 1 0.147334e+01 0.168302 0.387529 2 0.516996e+00 -0.286513 -0.659721 3 0.324891e+00 -0.488262 -1.124265 0.322595e+01 0.508658 1.171229 1 0.205587e+01 0.312995 0.720697 2 0.121922e+01 0.086084 0.198215 3 0.109628e+01 0.039923 0.091926 0.100000e+01 0.000000 0.000000 0.230460e+08 7.362596 16.953004 0.521874e+05 4.717566 10.862596 of-vacuum-ligands ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 3.5016 -0.0014 3.5016 -23.5895 -37.1844 -32.3804 -0.0016 -0.6448 0.0012 7.4620 -6.1330 -1.3290 -0.0016 -0.6448 0.0012 -0.0058 22.1532 -0.0008 0.0035 -4.6253 -0.0080 -0.0001 4.3808 0.0003 0.6778 -152.6635 -270.1961 -52.5138 -0.0039 -0.0750 -0.0116 -0.0008 -1.7442 0.0011 -61.9290 -43.1380 -47.1362 0.0055 1.1175 -0.0001 (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)|(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) 0 1-A -227.3890596 1.67E-9 1.551E-5 0.0942588 0.098947 C01 [X(C3H6N2)] 0.0017168 1.3762111 0.0626339 0.9916131 0.003396 -0.0971579 0.0023333 -0.0450947 0.0105829 -0.074969 0.0107522 -0.2797093 -0.7943112 0.0356496 -0.010138 -0.5326002 -0.2379907 0.0911991 -0.1318158 -0.0285909 -0.3775147 0.0732019 0.0064775 0.0609733 0.036695 0.2571238 -0.0688776 0.0797202 -0.0344005 0.3928865 0.0730958 -0.0116226 0.0602229 -0.0434186 0.2491132 0.0557907 0.0762124 0.0211697 0.4010358 -0.7935291 -0.0334513 -0.0136236 0.5434969 -0.2345488 -0.0781478 -0.0838707 0.0417474 -0.381864 0.0355865 0.011499 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0.000002442 -0.000008132 64.0455 AuxInfo=1/0/N:3,4,1,2,5/E:(1,2)(4,5)/CRV:3.2/rA:11C2NCCNHHHHHH/rB:s1;s2;s3;s1s4;s3;s4;s2;s5;s3;s4;/rC:;;;;;;;;;;;