Gaussian 09 GINC-KIMIK2131 CBGUSER 000002146 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 68.0375 0 1 AuxInfo=1/0/N:5,1,2,4,3/E:(2,3)/CRV:1.3,5.2/rA:11NNN2NC3HHHHHH/rB:;;s3;s1s2s3;s1;s1;s2;s2;s4;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26287.inp" -scrdir="/scratch/" chk=000002146.chk nprocshared=8 mem=31GB #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 000002146 1 2 3 4 5 6 7 8 9 10 11 14 14 14 14 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 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 1 1 1 2 2 2 3 3 4 4 5 6 7 5 8 9 4 5 10 11 1.3783 1.0142 1.0141 1.375 1.0143 1.0137 1.3473 1.3083 1.0196 1.0188 estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 8 4 3 3 10 1 1 2 1 1 1 2 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 5 10 11 11 2 3 3 121.0685 121.4869 117.4446 121.1583 121.9193 116.8998 114.6041 110.1352 108.9345 106.4821 112.0047 127.405 120.5898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 8 9 9 5 5 4 4 3 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 4 4 5 5 10 2 3 2 3 1 3 1 3 10 11 1 2 11 -179.8643 -0.141 0.218 179.9413 0.049 -179.6957 -178.167 2.0883 58.8213 175.2606 179.9976 -0.3004 117.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 896 LenP2D= 3592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 8.16D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00503 0.01132 0.02106 0.02567 0.02917 0.05488 0.07519 0.12703 0.14888 0.15810 0.16371 0.16491 0.17295 0.25457 0.28146 0.33816 0.43242 0.44508 0.45247 0.45349 0.45811 0.47078 0.48941 0.55575 0.61990 0.80954 RFO step: Lambda=-1.03495290D-06. 1 2 3 0.00140563 0.00000475 0.00000000 0.00001352 0.00001288 0.00001288 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2.63655 1.92554 1.92342 2.62182 1.92169 1.94429 2.83005 2.52912 1.95119 1.95115 2.01009 2.08460 2.05810 2.11063 1.94064 2.11120 1.90342 1.86636 1.86175 1.88618 2.04800 2.06314 2.17205 -3.11751 0.02397 0.56102 -2.58069 0.42116 -2.72031 3.05858 -0.08289 2.14935 -2.11894 -3.03932 0.10216 1.99849 0.00034 0.00010 0.00013 0.00015 0.00007 -0.00001 -0.00020 -0.00039 0.00010 -0.00002 -0.00011 0.00001 0.00002 0.00009 0.00010 -0.00015 -0.00029 0.00003 0.00001 0.00002 0.00010 -0.00019 0.00009 -0.00012 -0.00006 0.00003 0.00010 0.00002 -0.00005 0.00006 -0.00001 -0.00001 0.00004 0.00000 0.00007 0.00004 0.00032 0.00005 0.00015 -0.00059 -0.00041 -0.00049 0.00013 -0.00013 0.00020 0.00016 -0.00019 -0.00022 -0.00094 0.00061 -0.00040 0.00007 -0.00031 -0.00024 0.00022 -0.00028 0.00036 -0.00033 -0.00003 -0.00246 -0.00177 0.00053 0.00122 -0.00082 -0.00155 -0.00013 -0.00087 0.00078 0.00046 0.00107 0.00182 0.00000 0.00054 0.00025 0.00027 0.00032 0.00034 0.00021 -0.00018 -0.00028 0.00012 -0.00010 -0.00124 -0.00084 -0.00072 0.00010 0.00091 -0.00081 0.00003 0.00035 0.00000 0.00000 -0.00024 -0.00025 0.00049 -0.00231 -0.00078 0.00318 0.00472 0.00113 -0.00051 0.00130 -0.00034 -0.00223 -0.00206 -0.00086 0.00079 0.00017 0.00086 0.00030 0.00042 -0.00027 -0.00007 -0.00028 -0.00005 -0.00041 0.00031 0.00006 -0.00147 -0.00110 -0.00170 0.00073 0.00053 -0.00071 -0.00028 0.00011 0.00022 -0.00028 0.00012 -0.00058 0.00045 -0.00477 -0.00254 0.00370 0.00593 0.00032 -0.00206 0.00117 -0.00122 -0.00144 -0.00160 0.00021 0.00261 0.00017 2.63741 1.92583 1.92384 2.62154 1.92162 1.94400 2.82999 2.52871 1.95150 1.95121 2.00862 2.08350 2.05641 2.11136 1.94117 2.11050 1.90314 1.86647 1.86196 1.88590 2.04812 2.06256 2.17250 -3.12227 0.02144 0.56472 -2.57475 0.42148 -2.72237 3.05975 -0.08411 2.14791 -2.12055 -3.03910 0.10477 1.99865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000131 0.003955 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505107e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 2 3 3 4 4 5 6 7 5 8 9 4 5 10 11 1.3952 1.0189 1.0178 1.3874 1.0169 1.0289 1.4976 1.3384 1.0325 1.0325 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 5 6 5 5 8 4 3 3 10 1 1 2 1 1 1 2 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 5 10 11 11 2 3 3 115.1698 119.4387 117.9206 120.9301 111.1905 120.9631 109.0579 106.9346 106.6704 108.0701 117.3418 118.209 124.4492 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 6 6 7 7 8 8 9 9 5 5 4 4 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 4 4 5 5 2 3 2 3 1 3 1 3 10 11 1 2 -178.6199 1.3737 32.144 -147.8624 24.1308 -155.8623 175.2437 -4.7494 123.1486 -121.4065 -174.14 5.8531 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 68.0375 AuxInfo=1/0/N:5,1,2,4,3/E:(2,3)/CRV:1.3,5.2/rA:11NNN2NC3HHHHHH/rB:;;s3;s1s2s3;s1;s1;s2;s2;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.282652 0.000000 2.408741 2.330926 0.000000 3.564671 2.569326 1.347337 0.000000 1.378287 1.375012 1.308301 2.234899 0.000000 1.014199 3.230496 2.701786 4.012289 2.090702 0.000000 1.014064 2.457591 3.306000 4.325500 2.094760 1.733476 0.000000 2.450755 1.014291 3.249468 3.583369 2.088696 3.464917 2.187994 0.000000 3.234687 1.013652 2.590658 2.269940 2.095710 4.127618 3.470940 1.728178 0.000000 3.812664 2.471838 1.949527 1.019590 2.486655 4.376030 4.451286 3.422469 2.011123 0.000000 4.330762 3.580989 1.934937 1.018761 3.093259 4.605193 5.178635 4.595015 3.257684 1.633047 0.000000 10.7572434 4.1888737 3.0381131 -0.92146 -0.85041 -0.78233 -0.69150 -0.54827 -0.50151 -0.48903 -0.43782 -0.41539 -0.40681 -0.35013 -0.26586 -0.20847 -0.18266 -0.12154 0.04643 0.05352 0.07432 0.10695 0.13040 0.13661 0.16551 0.19973 0.21908 0.29087 0.31122 0.32454 0.40495 0.43484 0.45536 0.47896 0.49374 0.50036 0.51912 0.53704 0.54287 0.58983 0.63055 0.65961 0.77157 0.80732 0.83967 0.92027 0.93945 0.95703 0.98686 1.04353 1.12996 1.16080 1.38225 1.39614 1.44982 22.39485 31.39456 31.47738 31.49141 31.56658 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 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 -13.99556 -13.99549 -13.99032 -13.95986 -9.97299 -0.92146 -0.85041 -0.78233 -0.69150 -0.54827 -0.50151 -0.48903 -0.43782 -0.41539 -0.40681 -0.35013 -0.26586 -0.20847 -0.18266 -0.12154 0.04643 0.05352 0.07432 0.10695 0.13040 0.13661 0.16551 0.19973 0.21908 0.29087 0.31122 0.32454 0.40495 0.43484 0.45536 0.47896 0.49374 0.50036 0.51912 0.53704 0.54287 0.58983 0.63055 0.65961 0.77157 0.80732 0.83967 0.92027 0.93945 0.95703 0.98686 1.04353 1.12996 1.16080 1.38225 1.39614 1.44982 22.39485 31.39456 31.47738 31.49141 31.56658 0.59206 0.03429 0.00025 0.00008 -0.00002 -0.03240 -0.07869 0.09122 -0.03258 -0.02521 -0.00400 0.00479 0.00484 -0.00742 0.01285 -0.00021 0.00231 -0.00028 -0.00919 0.00410 -0.04354 -0.02875 0.03315 0.05193 0.01462 -0.00552 -0.00020 0.01590 0.02512 -0.01181 -0.01724 -0.00113 0.01679 -0.00105 0.01894 -0.02012 -0.00672 -0.00344 -0.01119 -0.00725 -0.00334 -0.01003 0.00098 0.00727 0.01946 0.00463 -0.02528 -0.05252 -0.07153 0.00242 0.02744 0.00924 -0.05405 -0.03473 0.01208 0.09916 -0.04049 -0.01356 -0.72156 0.91160 -1.27607 0.34943 0.44240 0.02565 0.00020 0.00009 0.00006 -0.04141 -0.10089 0.11745 -0.04205 -0.03278 -0.00527 0.00611 0.00645 -0.00990 0.01688 -0.00031 0.00301 -0.00038 -0.01206 0.00547 -0.05643 -0.03735 0.04305 0.06803 0.01912 -0.00775 -0.00005 0.02105 0.03170 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0.07844 0.21684 0.04187 0.00593 0.00162 0.09284 -0.04780 -0.03767 0.01039 -0.06778 0.00479 0.04930 0.08739 0.07668 0.02286 -0.05224 -0.04862 0.03037 0.00740 -0.03569 -0.01751 -0.08746 -0.05033 -0.01873 -0.01528 0.11953 -0.24442 -0.04464 -0.04605 0.11517 0.04330 0.02300 0.12494 0.08891 0.53257 -0.78831 0.24943 -0.56521 0.39494 0.20649 0.58378 -0.11658 0.33517 0.41351 0.00051 0.00057 -0.00668 -0.00377 0.01187 0.00063 0.00037 0.00190 -0.00022 0.00100 -0.00065 0.00436 0.01223 0.03296 -0.02617 0.01200 0.01924 -0.08117 0.06072 0.14930 0.02750 -0.01105 -0.00037 0.10186 -0.03648 -0.19726 0.07219 -0.63856 -0.04841 1.03906 1.35589 0.83481 0.46687 0.06714 -0.58095 -0.11698 0.01189 -0.43069 -0.00874 -0.05614 0.05500 -0.01567 -0.01462 0.24283 -0.15871 0.11008 -0.14085 0.68687 0.61516 0.78995 0.93054 -1.33937 -0.65829 1.38669 -0.85699 1.10727 0.15585 0.04711 0.64926 0.32143 -0.30129 -0.03355 -0.04344 -0.08133 -0.02900 -0.01189 0.04372 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15898 0.83151 0.81274 0.71293 0.94141 0.98388 1.25138 0.16190 0.21267 0.58255 1.15901 0.83148 0.81700 0.70625 0.98693 0.95778 1.23101 0.23013 0.17854 0.59022 1.15957 0.83059 0.87551 0.67589 0.84327 1.10759 1.01658 -0.03064 0.30588 0.33824 1.15934 0.83102 0.85165 0.77430 0.91312 1.02074 1.14191 0.14955 0.27928 0.43826 1.17433 0.81476 0.78044 0.12411 0.88353 0.81963 0.85895 -0.01260 0.13335 0.17381 0.49066 0.18713 0.49709 0.20592 0.49938 0.21028 0.48975 0.17692 0.51492 0.24881 0.50836 0.20048 -2.0921 2.2897 1.4428 3.4207 -20.1009 -27.1383 -33.9849 0.1737 3.1787 0.9051 6.9738 -0.0636 -6.9102 0.1737 3.1787 0.9051 -6.4623 5.1776 -0.7584 -7.9966 -4.4085 5.6844 2.3621 -1.3930 -0.2811 1.9190 -243.4416 -124.2876 -35.6793 -18.5552 10.3729 7.3879 -0.7362 -0.8192 -0.0680 -61.4285 -67.1615 -34.8423 3.4159 0.2577 -0.6834 0 0 0 0 0 0 0 0 0 0 0 68.0375 AuxInfo=1/0/N:5,1,2,4,3/E:(2,3)/CRV:1.3,5.2/rA:11NNN2NC3HHHHHH/rB:;;s3;s1s2s3;s1;s1;s2;s2;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.376896 0.000000 2.345859 2.411807 0.000000 3.627987 2.629449 1.497596 0.000000 1.395205 1.387406 1.338351 2.311468 0.000000 1.018949 3.274423 2.474718 3.935177 2.047953 0.000000 1.017829 2.620906 3.215334 4.387980 2.092484 1.745133 0.000000 2.613575 1.016913 3.293898 3.581817 2.099847 3.607298 2.583325 0.000000 3.253682 1.028873 2.521963 2.117210 2.003858 4.042117 3.614517 1.780247 0.000000 4.197352 3.378324 2.051757 1.032523 2.989840 4.382008 5.058967 4.230096 2.847204 0.000000 4.234811 3.300831 2.048415 1.032506 2.976408 4.461686 4.932241 4.303645 2.754366 1.671385 0.000000 9.7116554 4.0759427 2.9304204 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 895 LenP2D= 3563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 9.00D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -260.198914802433 -260.212623016001 -0.013708213567 -260.304720766922 -0.092097750922 -260.300858270401 0.003862496522 -260.330456831694 -0.029598561294 -260.331126357951 -0.000669526257 -260.331140315052 -0.000013957101 -260.331142359981 -0.000002044929 -260.331191540408 -0.000049180427 -260.331191557892 -0.000000017484 -260.331191578936 -0.000000021044 -260.331191582006 -0.000000003070 -260.331191582680 -0.000000000675 -260.331191582740 -0.000000000060 -260.331191582743 -0.000000000003 -260.331191582746 -0.000000000003 -260.331191583 16 2.595950329827e+02 -9.792104414274e+02 2.741945867739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2821029. IVT= 30972 IEndB= 30972 NGot= 4160749568 MDV= 4158810516 LenX= 4158810516 LenY= 4158806231 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.23100596e-01 9.00850270e-01 5.67630394e-01 1 2 3 4 5 6 7 8 9 10 11 7 7 7 7 6 1 1 1 1 1 1 -0.014661998 -0.023106255 0.000345699 -0.006757696 0.036676422 0.006917453 -0.067691566 -0.064615479 -0.005957858 0.059290828 0.031562838 0.003241774 0.007271186 0.008466139 -0.004143333 0.003700294 -0.001272412 -0.000472275 0.001596271 0.000488603 -0.000281737 -0.000081080 0.001922975 0.000020848 0.002760813 -0.003539469 -0.006690058 0.007758811 0.016908372 0.012788827 0.006814137 -0.003491734 -0.005769339 0.067691566 0.022247152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -260.353920550497 -260.354001649505 -0.000081099008 -260.353999010670 0.000002638835 -260.354004008717 -0.000004998047 -260.354004108248 -0.000000099530 -260.354004212393 -0.000000104146 -260.354004212866 -0.000000000472 -260.354004212985 -0.000000000119 -260.354004212985 0.000000000000 -260.354004212986 -0.000000000001 -260.354004213 10 2.591761665184e+02 -9.696449720988e+02 2.697968665221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2821029. IVT= 30972 IEndB= 30972 NGot= 4160749568 MDV= 4158810516 LenX= 4158810516 LenY= 4158806231 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= 1953 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 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 -14.000021 -13.992453 -13.990113 -13.968596 -9.982565 -0.889390 -0.818023 -0.784971 -0.687746 -0.531741 -0.487675 -0.471297 -0.424933 -0.409712 -0.379438 -0.329952 -0.266796 -0.211573 -0.169669 -0.155172 0.027796 0.061107 0.068402 0.108689 0.126538 0.139623 0.152187 0.161718 0.200850 0.276821 0.300077 0.326721 0.409027 0.421252 0.452717 0.455068 0.470610 0.493597 0.528110 0.540762 0.554008 0.598521 0.619788 0.645041 0.695898 0.736443 0.772993 0.913901 0.937071 0.944033 0.959922 1.006613 1.053897 1.167642 1.389086 1.394653 1.427840 22.378317 31.415605 31.466344 31.494420 31.535264 22.047271 22.046989 22.050664 22.049901 15.960860 1.860998 1.946335 2.013443 2.005882 1.692246 1.410284 1.440783 1.299042 1.573389 1.779724 1.340727 1.753337 1.699343 1.745808 1.871057 1.983872 1.506689 1.523685 1.360716 1.445745 1.834678 1.288395 1.522946 1.934056 1.406165 1.172852 1.257815 1.835293 1.743898 2.431250 1.975155 2.830310 2.589861 2.200424 2.043191 2.382829 2.191785 2.140258 2.070738 2.141200 2.421374 2.549946 3.159772 3.189081 2.835728 3.203707 2.849943 2.508607 3.410623 3.694147 3.568127 3.719805 57.402899 80.076666 80.064575 80.074308 80.072503 2.591761665184D+02 PT390.900S 2017-04-10T23:00:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C H H H H H H -0.649936 -0.688362 -0.122490 -0.559168 0.249679 0.322203 0.296986 0.290344 0.333326 0.236264 0.291155 0.00000 -0.88939 -0.81802 -0.78497 -0.68775 -0.53174 -0.48768 -0.47130 -0.42493 -0.40971 -0.37944 -0.32995 -0.26680 -0.21157 -0.16967 -0.15517 0.02780 0.06111 0.06840 0.10869 0.12654 0.13962 0.15219 0.16172 0.20085 0.27682 0.30008 0.32672 0.40903 0.42125 0.45272 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1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15910 0.83136 0.82351 0.72770 0.96736 1.00964 1.16761 0.20144 0.25860 0.47842 1.15910 0.83136 0.82483 0.71837 1.00802 0.93977 1.19783 0.21628 0.17304 0.55177 1.15999 0.83019 0.89646 0.78217 0.79548 1.02417 1.01380 0.01973 0.31378 0.37195 1.15955 0.83091 0.85262 0.83095 0.88617 1.14560 0.95916 0.21947 0.53691 0.22458 1.17454 0.81456 0.79568 0.15722 0.87184 0.83896 0.79311 -0.00440 0.11486 0.19105 0.48966 0.19184 0.49525 0.20681 0.49538 0.20999 0.47113 0.17794 0.50113 0.20750 0.50120 0.20596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C H H H H H H -0.624748 -0.620382 -0.207736 -0.645913 0.252576 0.318497 0.297939 0.294628 0.350932 0.291365 0.292842 0.00000 -5.07147127e-01 5.09687555e-01 -1.28457877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2890 1.2955 -0.3265 1.8565 -20.2464 -28.8651 -31.8099 0.0876 2.1477 0.8949 6.7274 -1.8913 -4.8361 0.0876 2.1477 0.8949 6.4738 -0.4652 -6.6990 -9.9108 -7.0029 -7.1902 7.5229 -4.3933 -1.3636 -0.0763 -259.2782 -131.9736 -43.0523 -12.2251 8.2575 -1.7048 9.7618 -7.0364 11.4647 -71.4734 -55.9139 -38.2519 2.8072 -9.2982 -1.1418 0 -260.3540042 3.478E-9 1.696E-4 5.0016473,-1.4061356,-3.5955116,0.0651121,1.5967942,0.6653714 C01 [X(C1H6N4)] -0.5071471 0.5096876 -0.1284579 @ -0.000284532 -0.000074789 0.000209707 0.000060380 -0.000098609 -0.000082413 -0.000241010 0.000078873 -0.000095361 -0.000239462 -0.000118993 -0.000078783 0.000720019 0.000026865 0.000182489 0.000069856 -0.000111079 -0.000081808 -0.000076522 0.000002538 -0.000137505 0.000012467 0.000137055 -0.000002621 -0.000049703 0.000101767 -0.000016487 0.000039509 0.000011178 0.000102193 -0.000011003 0.000045194 0.000000589 68.0375 AuxInfo=1/0/N:5,1,2,4,3/E:(2,3)/CRV:1.3,5.2/rA:11NNN2NC3HHHHHH/rB:;;s3;s1s2s3;s1;s1;s2;s2;s4;s4;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000002146 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(CH6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0375 0 1 AuxInfo=1/0/N:5,1,2,4,3/E:(2,3)/CRV:1.3,5.2/rA:11NNN2NC3HHHHHH/rB:;;s3;s1s2s3;s1;s1;s2;s2;s4;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27734.inp" -scrdir="/scratch/" chk=000002146-Freq.chk nprocshared=8 mem=31GB #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 000002146 1 2 3 4 5 6 7 8 9 10 11 14 14 14 14 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 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. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000680 0.000163 0.007299 0.003433 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.534450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 180.3179362139 62 144 62 20 20 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 68.0375 AuxInfo=1/0/N:5,1,2,4,3/E:(2,3)/CRV:1.3,5.2/rA:11NNN2NC3HHHHHH/rB:;;s3;s1s2s3;s1;s1;s2;s2;s4;s4;/rC:;;;;;;;;;;; 0.000000 2.376895 0.000000 2.345859 2.411807 0.000000 3.627986 2.629449 1.497595 0.000000 1.395204 1.387406 1.338351 2.311468 0.000000 1.018950 3.274423 2.474717 3.935176 2.047953 0.000000 1.017830 2.620906 3.215334 4.387980 2.092483 1.745134 0.000000 2.613574 1.016913 3.293898 3.581817 2.099847 3.607299 2.583325 0.000000 3.253682 1.028874 2.521964 2.117210 2.003858 4.042118 3.614518 1.780247 0.000000 4.197352 3.378324 2.051757 1.032522 2.989840 4.382008 5.058967 4.230096 2.847204 0.000000 4.234811 3.300831 2.048416 1.032506 2.976408 4.461685 4.932241 4.303645 2.754365 1.671385 0.000000 CH6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 68.0375 AuxInfo=1/0/N:5,1,2,4,3/E:(2,3)/CRV:1.3,5.2/rA:11NNN2NC3HHHHHH/rB:;;s3;s1s2s3;s1;s1;s2;s2;s4;s4;/rC:;;;;;;;;;;; 9.7116555 4.0759430 2.9304206 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= 903 NPrTT= 4588 LenC2= 895 LenP2D= 3563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 9.00D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -260.239935904226 -260.261240213161 -0.021304308934 -260.341069496212 -0.079829283051 -260.333764233084 0.007305263128 -260.353588639209 -0.019824406125 -260.354017557067 -0.000428917857 -260.354024063268 -0.000006506201 -260.354027175040 -0.000003111773 -260.353986969564 0.000040205476 -260.353986983491 -0.000000013927 -260.353986999125 -0.000000015634 -260.353987002145 -0.000000003020 -260.353987003993 -0.000000001848 -260.353987003998 -0.000000000005 -260.353987004002 -0.000000000004 -260.353987004 15 2.591762980680e+02 -9.696452985015e+02 2.697970772156e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821133. IVT= 31076 IEndB= 31076 NGot= 4160749568 MDV= 4158810412 LenX= 4158810412 LenY= 4158806127 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= 1953 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= 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= 4160749392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791706. 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= 1953 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= 2.33D-15 2.78D-09 XBig12= 8.24D+01 6.35D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.33D-15 2.78D-09 XBig12= 2.08D+01 1.29D+00. 33 vectors produced by pass 2 Test12= 2.33D-15 2.78D-09 XBig12= 8.98D-02 5.31D-02. 33 vectors produced by pass 3 Test12= 2.33D-15 2.78D-09 XBig12= 4.05D-05 1.11D-03. 17 vectors produced by pass 4 Test12= 2.33D-15 2.78D-09 XBig12= 2.56D-09 8.32D-06. 3 vectors produced by pass 5 Test12= 2.33D-15 2.78D-09 XBig12= 1.53D-13 5.40D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 152 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.689 -2.969 42.040 -0.249 -0.606 25.226 98.060 -13.355 74.942 -1.345 -1.696 36.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT79.200S 2017-04-10T23:00:50.000+02:00 -14.00002 -13.99244 -13.99011 -13.96858 -9.98255 -0.88939 -0.81802 -0.78497 -0.68774 -0.53174 -0.48767 -0.47129 -0.42493 -0.40971 -0.37943 -0.32994 -0.26679 -0.21157 -0.16966 -0.15517 0.02780 0.06111 0.06841 0.10869 0.12654 0.13963 0.15219 0.16172 0.20086 0.27687 0.30013 0.32690 0.40912 0.42127 0.45272 0.45507 0.47063 0.49361 0.52814 0.54077 0.55399 0.59854 0.61980 0.64504 0.69595 0.73645 0.77298 0.91391 0.93707 0.94404 0.95993 1.00662 1.05390 1.16765 1.38910 1.39465 1.42792 22.37834 31.41561 31.46635 31.49443 31.53528 1-A. 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