Gaussian 09 GINC-KIMIK2029 CBGUSER 000138493 EM64L-G09RevD.01 12-Jul-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 106.0656 0 1 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(1,2)/CRV:3.3,4.2,5.2,7.2/rA:15NN2N2NN2C3CCHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s1;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15500.inp" -scrdir="/scratch/" chk=000138493.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 000138493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 7 7 7 8 8 8 6 7 8 4 6 5 6 5 15 9 10 11 12 13 14 1.3948 1.4573 1.4573 1.3406 1.3128 1.3273 1.3448 1.3403 1.0144 1.0951 1.0952 1.0956 1.0955 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 5 2 2 5 3 1 1 2 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 6 6 5 15 15 4 2 3 3 9 10 11 10 11 11 12 13 14 13 14 14 120.9476 120.9505 118.099 97.9477 104.5612 116.0909 121.9728 121.9362 104.5353 125.2913 117.8439 116.8648 112.0044 110.1934 110.8531 107.8606 107.0439 108.7519 110.6438 112.0617 110.3472 107.1853 108.8071 107.6618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 6 6 4 4 6 5 5 2 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 6 6 5 6 6 5 5 2 3 2 3 9 10 11 9 10 11 12 13 14 12 13 14 5 15 1 3 4 1 2 3 3 -0.0102 -179.9988 179.35 -0.6386 -169.7495 70.178 -50.2621 10.8726 -109.2 130.3599 -55.5108 -175.0731 64.9632 123.8671 4.3049 -115.6589 -0.0211 -179.9867 -179.9781 0.0106 -0.0148 179.9922 0.0027 0.0241 179.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1907 LenP2D= 7232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.02D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00933 0.00934 0.01114 0.01752 0.02083 0.02146 0.02195 0.02550 0.07301 0.07338 0.07507 0.07532 0.15645 0.15973 0.16000 0.16000 0.16000 0.16003 0.16464 0.24115 0.24944 0.24992 0.27908 0.33207 0.34179 0.34193 0.34215 0.34233 0.34412 0.34942 0.37239 0.38424 0.44525 0.45465 0.48954 0.51741 0.53570 0.59311 0.70043 RFO step: Lambda=-1.98849105D-05 EMin= 9.32893112D-03 1 2 3 0.00214412 0.00000420 0.00000000 0.00000328 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.58383 2.77597 2.78075 2.61170 2.61211 2.56995 2.66756 2.60546 1.92532 2.08304 2.09445 2.08972 2.08930 2.08288 2.09136 2.07030 2.07322 2.13940 1.74668 1.85659 2.01475 2.13174 2.13668 1.83552 2.16569 2.14626 1.97124 1.90693 1.94971 1.93101 1.90006 1.89813 1.87699 1.93945 1.90110 1.94467 1.90014 1.87545 1.90222 -0.00300 3.13608 3.11439 -0.02972 -2.96448 1.21530 -0.87524 0.20229 -1.90111 2.29153 -0.95437 -3.04759 1.13656 2.16201 0.06879 -2.03025 0.00408 3.14079 3.13569 -0.00361 0.00051 -3.13723 0.00209 -0.00304 -3.13974 -0.00041 0.00065 0.00060 -0.00011 -0.00012 -0.00116 -0.00008 -0.00052 -0.00013 -0.00032 -0.00007 -0.00009 -0.00006 -0.00032 -0.00011 0.00009 -0.00002 -0.00008 -0.00034 0.00107 0.00079 -0.00025 -0.00054 -0.00086 0.00023 0.00043 -0.00066 -0.00010 0.00013 0.00012 -0.00003 -0.00001 -0.00010 0.00014 -0.00018 0.00009 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00004 -0.00001 -0.00004 0.00003 0.00005 0.00002 -0.00001 0.00001 0.00008 -0.00008 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00032 0.00010 0.00003 0.00008 -0.00014 0.00008 0.00016 0.00017 -0.00002 0.00004 0.00015 0.00014 0.00013 0.00004 0.00014 -0.00018 -0.00019 0.00038 -0.00053 -0.00004 0.00057 -0.00037 -0.00019 -0.00040 -0.00038 -0.00002 0.00040 -0.00025 0.00037 0.00024 -0.00013 -0.00018 -0.00007 0.00031 -0.00039 0.00037 -0.00011 -0.00011 -0.00008 0.00008 0.00013 0.00039 0.00044 0.00037 0.00046 0.00014 0.00005 0.00014 -0.00018 -0.00025 -0.00005 0.00007 0.00007 0.00027 0.00039 -0.00007 0.00004 0.00005 0.00001 -0.00008 0.00001 0.00004 0.00010 -0.00001 -0.00004 0.00136 0.00144 -0.00037 0.00034 -0.00208 -0.00042 -0.00134 -0.00021 -0.00098 -0.00058 -0.00059 -0.00048 -0.00098 -0.00064 0.00075 0.00037 -0.00126 0.00033 0.00393 0.00172 0.00019 -0.00192 -0.00276 0.00167 0.00155 -0.00322 -0.00009 -0.00019 0.00012 0.00003 0.00041 -0.00027 0.00015 -0.00027 -0.00038 0.00026 0.00038 -0.00012 0.00108 0.00082 -0.00484 -0.00509 -0.00358 -0.00344 -0.00306 0.00254 0.00269 0.00307 0.00210 0.00185 0.00242 -0.00403 -0.00428 -0.00371 -0.00036 -0.00010 -0.00047 -0.00024 -0.00091 0.00098 0.00076 0.00084 0.00057 -0.00036 0.00146 0.00147 -0.00029 0.00019 -0.00200 -0.00027 -0.00117 -0.00024 -0.00094 -0.00043 -0.00045 -0.00035 -0.00094 -0.00051 0.00057 0.00017 -0.00088 -0.00020 0.00390 0.00229 -0.00018 -0.00211 -0.00316 0.00129 0.00153 -0.00282 -0.00033 0.00018 0.00036 -0.00009 0.00023 -0.00034 0.00046 -0.00066 -0.00002 0.00015 0.00027 -0.00020 0.00116 0.00095 -0.00444 -0.00466 -0.00321 -0.00298 -0.00292 0.00260 0.00282 0.00289 0.00184 0.00180 0.00248 -0.00397 -0.00401 -0.00333 -0.00043 -0.00006 -0.00042 -0.00023 -0.00099 0.00099 0.00081 0.00094 0.00056 2.58347 2.77744 2.78222 2.61141 2.61230 2.56796 2.66730 2.60429 1.92508 2.08210 2.09402 2.08927 2.08895 2.08194 2.09085 2.07087 2.07339 2.13852 1.74647 1.86049 2.01704 2.13156 2.13457 1.83235 2.16698 2.14779 1.96842 1.90660 1.94988 1.93138 1.89997 1.89835 1.87665 1.93991 1.90044 1.94465 1.90029 1.87572 1.90202 -0.00184 3.13702 3.10994 -0.03438 -2.96770 1.21232 -0.87816 0.20488 -1.89829 2.29442 -0.95252 -3.04579 1.13904 2.15804 0.06478 -2.03358 0.00365 3.14073 3.13527 -0.00384 -0.00048 -3.13624 0.00290 -0.00210 -3.13917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001157 0.000323 0.006417 0.002143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038575e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 3 3 4 4 7 7 7 8 8 8 6 7 8 4 6 5 6 5 15 9 10 11 12 13 14 1.3673 1.469 1.4715 1.3821 1.3823 1.36 1.4116 1.3787 1.0188 1.1023 1.1083 1.1058 1.1056 1.1022 1.1067 -DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 7 4 5 2 2 5 3 1 1 2 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 2 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 6 6 5 15 15 4 2 3 3 9 10 11 10 11 11 12 13 14 13 14 14 118.6195 118.7866 122.5786 100.0772 106.3748 115.4366 122.1399 122.4229 105.1673 124.0848 122.9715 112.9436 109.259 111.71 110.6389 108.8654 108.7547 107.5437 111.1224 108.9248 111.4212 108.8701 107.4553 108.9889 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0011|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 6 6 4 4 6 5 5 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 6 6 5 6 6 5 2 3 2 3 9 10 11 9 10 11 12 13 14 12 13 14 5 15 1 3 4 1 2 3 -0.1718 179.6839 178.4412 -1.7031 -169.8525 69.6318 -50.1476 11.5901 -108.9257 131.295 -54.6811 -174.614 65.1199 123.874 3.9411 -116.325 0.2335 179.9539 179.6617 -0.2068 0.029 -179.7503 0.1199 -0.1741 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.0656 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(1,2)/CRV:3.3,4.2,5.2,7.2/rA:15NN2N2NN2C3CCHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s1;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.405084 0.000000 2.346521 2.264413 0.000000 3.374921 1.340592 2.109741 0.000000 3.430607 2.274613 1.327321 1.340254 0.000000 1.394767 1.312774 1.344842 2.001810 2.113752 0.000000 1.457325 2.908108 3.692496 4.169755 4.590356 2.481883 0.000000 1.457311 3.716720 2.773084 4.434588 4.080629 2.481907 2.499626 0.000000 2.125757 3.974642 4.468206 5.203030 5.500859 3.396117 1.095067 2.577375 0.000000 2.103575 3.037916 4.087814 4.304538 4.854858 2.858221 1.095162 3.152367 1.770365 0.000000 2.112048 2.793327 4.013462 4.086598 4.712073 2.736847 1.095565 3.290150 1.761454 1.780747 0.000000 2.109409 4.022484 2.707397 4.533733 3.987048 2.766056 3.251623 1.095508 3.422543 3.629987 4.136193 0.000000 2.126436 4.527327 3.853862 5.396703 5.147629 3.401013 2.570746 1.095060 2.187460 3.192046 3.445649 1.763008 0.000000 2.105546 4.069821 2.819779 4.615660 4.098527 2.824199 3.197466 1.095258 3.237403 4.028375 3.737660 1.781393 1.768198 0.000000 4.327325 2.065550 3.080293 1.014436 2.064885 2.984839 4.973543 5.440848 6.037520 5.017431 4.767117 5.532817 6.385108 5.613676 0.000000 4.7381675 1.6707974 1.2548603 -9.98558 -9.92276 -9.91913 -1.09396 -0.89745 -0.88367 -0.80657 -0.66944 -0.64254 -0.62703 -0.55311 -0.51989 -0.46207 -0.45675 -0.41414 -0.40845 -0.36599 -0.36053 -0.33271 -0.32190 -0.29825 -0.29044 -0.26457 -0.23989 -0.17553 -0.06443 0.02557 0.05064 0.07898 0.09976 0.10480 0.13134 0.14660 0.15191 0.15578 0.17054 0.19345 0.20349 0.20733 0.22014 0.26437 0.28154 0.29512 0.30050 0.32130 0.32398 0.32485 0.36086 0.37601 0.38731 0.43922 0.45115 0.47495 0.49568 0.50479 0.53066 0.55893 0.57012 0.58134 0.59871 0.60489 0.67839 0.69731 0.73254 0.74192 0.79861 0.84306 0.91003 0.97014 0.99282 1.04192 1.06861 1.07530 1.11624 1.12741 1.20877 1.27998 1.31694 1.34398 1.45444 1.47802 22.39776 22.52990 22.57808 31.28729 31.42607 31.48400 31.52504 31.54153 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 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 -14.10954 -14.07451 -14.04254 -14.02432 -14.02184 -9.98558 -9.92276 -9.91913 -1.09396 -0.89745 -0.88367 -0.80657 -0.66944 -0.64254 -0.62703 -0.55311 -0.51989 -0.46207 -0.45675 -0.41414 -0.40845 -0.36599 -0.36053 -0.33271 -0.32190 -0.29825 -0.29044 -0.26457 -0.23989 -0.17553 -0.06443 0.02557 0.05064 0.07898 0.09976 0.10480 0.13134 0.14660 0.15191 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-0.00011 -0.00027 0.04012 -0.00663 0.00259 -0.21237 -0.00116 -0.00121 -0.00310 0.08631 0.00097 0.00095 -0.01209 1.90074 -0.52291 -0.25594 -0.09739 0.16576 -0.03101 -0.46905 0.40244 0.43528 -0.77270 -0.08770 -0.10530 0.08642 -0.33981 -0.10356 -0.20154 -0.28212 -0.20526 -0.00373 -0.18752 -0.65362 -0.69112 -0.33457 -0.02776 -0.67809 0.12446 -0.00454 -0.20159 0.23964 0.38608 0.12706 0.10734 -0.38806 -0.45749 -0.18858 -1.14299 -0.84714 -0.38365 -3.01816 1.53377 0.09644 0.25805 -0.42921 0.11555 -0.16538 -0.49256 0.08270 0.01822 -0.30067 0.90708 -0.21180 -0.29429 0.20420 -0.55752 -0.05087 -0.03029 -0.00173 -0.03061 -0.04814 -0.04110 -0.03215 0.02994 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15902 0.83135 0.80877 0.64735 0.92330 0.94441 1.24905 0.06133 0.05075 0.43962 1.15987 0.83010 0.90297 0.77736 0.82067 1.11385 0.96257 -0.05575 0.23550 0.29620 1.15990 0.83002 0.90920 0.76561 0.85723 1.12378 0.91431 -0.00169 0.27143 0.29744 1.15932 0.83088 0.86437 0.66594 0.98714 0.94951 1.13929 0.18048 0.16456 0.40894 1.16023 0.82979 0.93518 0.81865 1.04558 0.86104 0.87738 0.15886 0.06896 0.26361 1.17425 0.81438 0.80077 0.16060 0.88817 0.87132 0.87237 -0.07582 0.14884 0.20872 1.17423 0.81442 0.73588 0.68088 0.89692 0.84331 0.96316 0.16895 0.11642 0.22589 1.17423 0.81440 0.73705 0.67953 0.91352 0.81939 0.96809 0.17667 0.09718 0.23506 0.51507 0.26832 0.51623 0.24696 0.51479 0.24118 0.51440 0.23684 0.51535 0.27420 0.51526 0.24140 0.48817 0.15783 -1.4645 2.0707 -0.0073 2.5363 -37.0319 -51.3097 -47.5478 7.0881 -0.0598 0.1801 8.2646 -6.0132 -2.2514 7.0881 -0.0598 0.1801 16.7904 1.0144 -0.1412 0.5452 20.4909 0.2160 6.6703 -0.6135 0.1945 -0.1678 -725.7816 -348.0679 -57.5398 58.2624 -1.7371 6.7354 1.4589 0.4001 -0.6900 -176.3516 -152.1886 -61.9532 0.3456 -0.2696 -1.9495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.0656 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(1,2)/CRV:3.3,4.2,5.2,7.2/rA:15NN2N2NN2C3CCHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s1;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.428689 0.000000 2.441920 2.329074 0.000000 3.453911 1.382054 2.175227 0.000000 3.529713 2.334073 1.359960 1.378749 0.000000 1.367302 1.382267 1.411613 2.118788 2.219137 0.000000 1.468981 2.849257 3.765672 4.168444 4.637714 2.439582 0.000000 1.471512 3.748493 2.846327 4.519087 4.176893 2.443893 2.578978 0.000000 2.107405 3.923449 4.543043 5.211988 5.558508 3.342147 1.102298 2.642442 0.000000 2.142620 2.970019 4.168913 4.289134 4.898328 2.839220 1.108334 3.249922 1.798204 0.000000 2.127423 2.699462 4.051143 4.033961 4.710722 2.690400 1.105832 3.366080 1.794925 1.786103 0.000000 2.135480 4.053812 2.763493 4.614497 4.074829 2.731889 3.331582 1.105610 3.499091 3.732664 4.206064 0.000000 2.105298 4.529874 3.929110 5.462291 5.239916 3.346355 2.628395 1.102211 2.239727 3.270195 3.513187 1.795968 0.000000 2.140017 4.125369 2.885500 4.716530 4.199575 2.807200 3.291801 1.106700 3.320630 4.135580 3.831236 1.783595 1.798187 0.000000 4.403391 2.108619 3.149982 1.018837 2.108388 3.104162 4.956133 5.526760 6.030188 4.977980 4.694921 5.617438 6.447942 5.720129 0.000000 4.4798965 1.6342333 1.2159835 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1907 LenP2D= 7203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.07D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -391.571700096520 -391.602156435893 -0.030456339373 -391.628566187428 -0.026409751535 -391.448148314219 0.180417873209 -391.675731761879 -0.227583447660 -391.688337712546 -0.012605950667 -391.689479933585 -0.001142221039 -391.689551001715 -0.000071068131 -391.689556151147 -0.000005149432 -391.689551506140 0.000004645008 -391.689551480629 0.000000025511 -391.689551584547 -0.000000103918 -391.689551593367 -0.000000008820 -391.689551602381 -0.000000009014 -391.689551602975 -0.000000000594 -391.689551603014 -0.000000000039 -391.689551603023 -0.000000000009 -391.689551603 17 3.907325412335e+02 -1.676471057353e+03 5.127461623388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10935395. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76186345e-01 8.14668597e-01 -2.88298340e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 7 6 6 6 1 1 1 1 1 1 1 0.000821392 0.009848472 0.002071470 0.004913431 0.052148201 -0.000512561 0.009477220 -0.042658575 0.000102823 0.053001215 0.026179461 0.000186718 0.037861517 -0.023342039 -0.000075543 -0.124487505 -0.022966613 0.000144642 0.006640935 0.006601695 -0.000271200 0.007307387 -0.008055846 -0.000567975 -0.002672584 -0.005352947 0.000749464 -0.000540486 0.008170664 -0.006303494 0.002981396 0.006654076 0.003357453 0.002972248 -0.006776531 -0.003105186 -0.003388065 0.006456254 -0.000299035 0.001740812 -0.007688351 0.004532937 0.003371086 0.000782079 -0.000010512 0.124487505 0.024440020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -391.707096269962 -391.707162327346 -0.000066057384 -391.707149053408 0.000013273938 -391.707166637257 -0.000017583849 -391.707168724829 -0.000002087572 -391.707152145401 0.000016579427 -391.707152165442 -0.000000020040 -391.707152198307 -0.000000032865 -391.707152221358 -0.000000023051 -391.707152230193 -0.000000008834 -391.707152231527 -0.000000001334 -391.707152231576 -0.000000000049 -391.707152231583 -0.000000000007 -391.707152232 13 3.900525064514e+02 -1.661523490905e+03 5.057897894074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10934480. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -14.103490 -14.073987 -14.041243 -14.035914 -14.027596 -9.990622 -9.933553 -9.930924 -1.043849 -0.888189 -0.864491 -0.787322 -0.671827 -0.640852 -0.614217 -0.541584 -0.507268 -0.460705 -0.439467 -0.416899 -0.405104 -0.368490 -0.363931 -0.349095 -0.318117 -0.291162 -0.277615 -0.257235 -0.238884 -0.181872 -0.069355 0.010233 0.045829 0.065377 0.089687 0.093967 0.127074 0.137292 0.141083 0.142603 0.161409 0.181268 0.183263 0.191943 0.214471 0.236683 0.269138 0.289272 0.294032 0.314164 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1.802812 2.199161 2.183221 2.084877 2.304543 2.878205 3.022523 3.030671 2.561830 2.876948 2.599491 2.519135 2.827057 2.555054 2.692180 2.621750 3.379687 3.748571 3.949346 4.086806 4.063698 57.403335 57.393687 57.393310 80.110580 80.066633 80.057950 80.072920 80.052024 3.900525064514D+02 PT203.600S 2017-07-12T14:26:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C H H H H H H H -0.114941 -0.043350 -0.127220 -0.350446 -0.019270 0.136415 -0.620056 -0.615134 0.216615 0.236804 0.244033 0.248761 0.210447 0.243338 0.354006 0.00000 -9.99062 -9.93355 -9.93092 -1.04385 -0.88819 -0.86449 -0.78732 -0.67183 -0.64085 -0.61422 -0.54158 -0.50727 -0.46070 -0.43947 -0.41690 -0.40510 -0.36849 -0.36393 -0.34909 -0.31812 -0.29116 -0.27761 -0.25723 -0.23888 -0.18187 -0.06935 0.01023 0.04583 0.06538 0.08969 0.09397 0.12707 0.13729 0.14108 0.14260 0.16141 0.18127 0.18326 0.19194 0.21447 0.23668 0.26914 0.28927 0.29403 0.31416 0.31857 0.32824 0.34622 0.37278 0.39650 0.44072 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0.00013 0.00025 0.00084 0.00053 0.00110 0.00076 0.00080 0.01507 -0.00237 -0.00369 0.00608 -0.01460 0.02757 0.05314 -0.01183 0.06362 -0.06920 0.00007 -0.01602 0.00188 0.02410 -0.00065 0.00156 -0.19030 0.00159 0.00005 -0.02467 0.08693 0.00025 0.00230 -0.00729 1.66586 -0.75907 -0.26190 -0.20253 0.24988 -0.01755 -0.00228 -0.83074 -0.55969 -0.28791 -0.47075 -0.23836 -0.12132 -0.38252 -0.23906 -0.22647 -0.29764 -0.27708 -0.04395 -0.07683 -0.21556 0.05550 -0.80515 -0.04651 -0.14421 -0.77402 0.23601 -0.01640 0.09148 0.36832 0.12950 0.13402 -0.17766 -0.76212 -0.18684 -0.40677 -1.08543 0.41248 -2.92590 1.56058 0.08236 0.27741 -0.17161 0.21053 -0.03585 0.38040 0.06026 0.00165 -0.30789 0.81809 -0.38314 -0.32056 -0.14215 -0.55938 -0.05807 -0.03343 -0.00161 -0.04449 -0.04798 -0.03684 -0.02937 0.03467 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15903 0.83131 0.81123 0.65390 0.93331 0.94486 1.23478 0.06090 0.04871 0.42736 1.16004 0.83001 0.90752 0.81946 0.79355 1.08139 0.95372 -0.03644 0.25941 0.32211 1.16006 0.82994 0.91381 0.80655 0.82875 1.09600 0.90659 0.00616 0.30058 0.31557 1.15942 0.83089 0.86405 0.68956 0.96514 0.93714 1.12884 0.19084 0.16823 0.42120 1.16038 0.82968 0.94391 0.83844 1.02428 0.83313 0.87282 0.16676 0.06782 0.27653 1.17439 0.81442 0.79813 0.20706 0.87967 0.83958 0.84885 -0.09322 0.13227 0.22360 1.17427 0.81442 0.73583 0.69238 0.90038 0.82153 0.96122 0.17294 0.10520 0.22759 1.17427 0.81442 0.73640 0.69152 0.91095 0.80586 0.96509 0.17579 0.09291 0.23283 0.51217 0.27499 0.50999 0.25024 0.50936 0.24078 0.50952 0.23914 0.51238 0.27966 0.50991 0.24386 0.48542 0.16283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C H H H H H H H -0.105413 -0.090758 -0.164021 -0.355302 -0.013745 0.175264 -0.605753 -0.600039 0.212845 0.239779 0.249856 0.251341 0.207964 0.246240 0.351744 0.00000 -8.22793339e-01 8.16702636e-01 -1.56806620e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0913 2.0759 -0.0399 2.9469 -37.1200 -50.7604 -48.0818 7.4966 -0.0972 0.2121 8.2007 -5.4396 -2.7611 7.4966 -0.0972 0.2121 15.2359 2.7849 -0.3823 -0.2276 21.9347 -0.1713 6.1411 -0.3503 0.0408 0.0329 -743.6698 -362.2633 -58.6901 59.2742 -2.4590 7.8080 2.1001 0.1273 0.0598 -177.9506 -155.9133 -64.7201 0.1432 -0.3502 -2.5147 0 -391.7071522 9.565E-9 4.926E-4 6.0970433,-4.0442347,-2.0528086,5.5735742,-0.0722994,0.1576947 C01 [X(C3H7N5)] -0.8227933 0.8167026 -0.0156807 @ 0.000878799 0.000151624 0.000376344 0.000412629 0.000229293 -0.000024003 0.001467078 0.001627416 -0.000050611 -0.001079212 -0.000819824 -0.000009906 -0.000047257 -0.000507194 0.000071939 -0.001133084 -0.000455656 -0.000088208 -0.000497889 0.000494245 -0.000049418 -0.000340201 -0.000639269 -0.000154316 0.000316801 0.000020165 -0.000072176 -0.000058039 0.000033498 0.000091925 -0.000073062 0.000014892 -0.000104845 -0.000079400 -0.000018852 0.000057212 0.000329677 0.000039734 0.000054770 -0.000074987 0.000026604 -0.000093217 -0.000021853 -0.000196677 -0.000005491 106.0656 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(1,2)/CRV:3.3,4.2,5.2,7.2/rA:15NN2N2NN2C3CCHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s1;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000138493 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H7N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.0656 0 1 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(1,2)/CRV:3.3,4.2,5.2,7.2/rA:15NN2N2NN2C3CCHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s1;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15829.inp" -scrdir="/scratch/" chk=000138493-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 000138493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 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 (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| 0.001613 0.000493 0.083693 0.026172 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.123684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 373.9740369493 94 220 94 30 30 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.0656 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(1,2)/CRV:3.3,4.2,5.2,7.2/rA:15NN2N2NN2C3CCHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s1;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.428689 0.000000 2.441920 2.329074 0.000000 3.453911 1.382054 2.175227 0.000000 3.529714 2.334074 1.359960 1.378750 0.000000 1.367302 1.382267 1.411613 2.118788 2.219137 0.000000 1.468981 2.849256 3.765671 4.168444 4.637714 2.439583 0.000000 1.471511 3.748493 2.846327 4.519087 4.176893 2.443893 2.578978 0.000000 2.107405 3.923448 4.543043 5.211987 5.558508 3.342147 1.102298 2.642442 0.000000 2.142620 2.970019 4.168913 4.289134 4.898329 2.839220 1.108334 3.249922 1.798204 0.000000 2.127423 2.699462 4.051143 4.033961 4.710723 2.690401 1.105832 3.366080 1.794924 1.786103 0.000000 2.135480 4.053812 2.763493 4.614497 4.074829 2.731890 3.331582 1.105610 3.499091 3.732664 4.206064 0.000000 2.105298 4.529874 3.929110 5.462292 5.239916 3.346355 2.628395 1.102212 2.239727 3.270194 3.513187 1.795968 0.000000 2.140017 4.125369 2.885500 4.716530 4.199575 2.807200 3.291801 1.106700 3.320631 4.135580 3.831236 1.783595 1.798187 0.000000 4.403390 2.108619 3.149981 1.018836 2.108388 3.104161 4.956132 5.526760 6.030188 4.977981 4.694921 5.617438 6.447942 5.720129 0.000000 C3H7N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.0656 AuxInfo=1/0/N:7,8,6,2,3,4,5,1/E:(1,2)/CRV:3.3,4.2,5.2,7.2/rA:15NN2N2NN2C3CCHHHHHHH/rB:;;s2;s3s4;s1s2s3;s1;s1;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; 4.4798961 1.6342333 1.2159834 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= 1953 NPrTT= 10059 LenC2= 1907 LenP2D= 7203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.07D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -391.602401990380 -391.631312699127 -0.028910708747 -391.652687311686 -0.021374612559 -391.470411843666 0.182275468021 -391.692535318920 -0.222123475255 -391.705542224472 -0.013006905552 -391.706924243104 -0.001382018632 -391.707155290500 -0.000231047395 -391.707156556321 -0.000001265821 -391.707147710427 0.000008845894 -391.707147668907 0.000000041519 -391.707147798806 -0.000000129898 -391.707147804491 -0.000000005686 -391.707147811359 -0.000000006868 -391.707147812379 -0.000000001020 -391.707147812444 -0.000000000065 -391.707147812447 -0.000000000003 -391.707147812451 -0.000000000005 -391.707147812 18 3.900525335809e+02 -1.661523536120e+03 5.057898177773e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10934636. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10927744. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.00D-15 2.08D-09 XBig12= 1.53D+02 8.62D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.00D-15 2.08D-09 XBig12= 1.57D+02 2.96D+00. 45 vectors produced by pass 2 Test12= 4.00D-15 2.08D-09 XBig12= 6.50D-01 1.43D-01. 45 vectors produced by pass 3 Test12= 4.00D-15 2.08D-09 XBig12= 3.68D-04 3.28D-03. 29 vectors produced by pass 4 Test12= 4.00D-15 2.08D-09 XBig12= 8.10D-08 4.24D-05. 7 vectors produced by pass 5 Test12= 4.00D-15 2.08D-09 XBig12= 5.21D-12 3.07D-07. 1 vectors produced by pass 6 Test12= 4.00D-15 2.08D-09 XBig12= 3.86D-16 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 217 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.101 -1.916 66.859 0.131 0.551 38.174 159.580 -6.959 150.613 0.081 1.199 58.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT258.700S 2017-07-12T14:27:58.000+02:00 -14.10349 -14.07398 -14.04124 -14.03591 -14.02759 -9.99062 -9.93355 -9.93092 -1.04385 -0.88819 -0.86449 -0.78732 -0.67183 -0.64085 -0.61422 -0.54158 -0.50727 -0.46070 -0.43947 -0.41690 -0.40510 -0.36849 -0.36393 -0.34909 -0.31812 -0.29116 -0.27761 -0.25723 -0.23888 -0.18187 -0.06935 0.01023 0.04583 0.06538 0.08969 0.09397 0.12708 0.13730 0.14110 0.14261 0.16141 0.18127 0.18327 0.19195 0.21447 0.23668 0.26914 0.28927 0.29404 0.31416 0.31857 0.32824 0.34622 0.37278 0.39649 0.44072 0.44456 0.45208 0.48455 0.50184 0.50851 0.54285 0.57123 0.57881 0.59691 0.61090 0.67676 0.68656 0.70227 0.74091 0.80402 0.84126 0.89256 0.96011 0.98696 1.03202 1.04860 1.06610 1.09827 1.12598 1.19557 1.27815 1.30470 1.34274 1.45477 1.47355 22.38320 22.52021 22.56058 31.29220 31.41735 31.47118 31.51731 31.52744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C H H H H H H H -0.105416 -0.090757 -0.164022 -0.355302 -0.013744 0.175250 -0.605758 -0.599991 0.212843 0.239783 0.249856 0.251334 0.207949 0.246229 0.351746 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N N N C C C -0.105416 -0.090757 -0.164022 -0.003556 -0.013744 0.175250 0.096724 0.105521 0.00000 7.89797937e-01 8.48740997e-01 1.09919310e-02 8.91011938e+01 -1.91598629e+00 6.68586679e+01 1.31207242e-01 5.51116687e-01 3.81740013e+01 -109.1087 -8.8928 0.0008 0.0008 0.0011 2.9547 17.4978 48.8729 117.9052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -109.0588 48.2380 117.8846 146.2959 200.3771 330.1619 360.6883 494.2972 574.3161 616.7049 672.1234 717.3345 895.8700 955.1355 975.0078 1011.0923 1056.2860 1083.9759 1118.0771 1120.5457 1145.1364 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