Gaussian 09 GINC-KIMIK2027 CBGUSER 000069407 EM64L-G09RevD.01 3-Jun-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 116.077 0 1 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27259.inp" -scrdir="/scratch/" chk=000069407.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 000069407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 6 9 21 9 22 23 5 7 8 10 6 11 12 13 14 15 16 17 18 19 20 1.2298 1.4362 1.393 1.0155 1.3834 1.0144 1.0144 1.5417 1.5312 1.5293 1.0971 1.5268 1.098 1.0983 1.0937 1.0945 1.0946 1.095 1.0958 1.095 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 9 9 9 22 5 5 5 7 7 8 4 4 4 6 6 11 2 2 2 5 5 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 21 21 22 23 23 7 8 10 8 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 3 3 123.6706 118.1625 118.1618 121.6792 121.1892 117.1316 109.707 112.4607 107.8889 109.6909 108.6211 108.3763 115.0291 108.8334 108.8161 109.2503 108.8395 105.6606 112.4917 105.9145 108.345 111.11 110.7087 108.0493 112.4055 111.1138 110.0319 108.5257 107.0812 107.4798 110.7038 110.3975 112.1354 107.7304 108.1828 107.5271 124.9433 122.8171 112.2396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 9 21 21 21 6 6 21 21 22 22 23 23 7 7 7 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 4 4 4 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 5 13 14 5 13 14 1 3 1 3 1 2 1 2 6 11 12 6 11 12 6 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 13 14 2 13 14 2 13 14 -90.0016 148.4376 32.7171 89.1635 -32.3973 -148.1178 -0.0068 -179.9806 -179.1719 0.8543 -179.9938 -0.0193 0.0182 179.9926 58.1298 -178.9339 -64.2552 -64.2389 58.6973 173.376 176.2953 -60.7684 53.9103 -70.1184 51.7256 170.6403 53.8827 175.7267 -65.3585 172.1715 -65.9845 52.9303 -55.162 -174.3634 65.7603 -177.5399 63.2587 -56.6175 64.0195 -55.1818 -175.0581 -178.8121 -60.2588 59.8084 58.4748 177.028 -62.9048 -56.4396 62.1136 -177.8192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3243 LenP2D= 11461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.06D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00166 0.00195 0.00312 0.00375 0.00425 0.00948 0.01800 0.01922 0.03400 0.03653 0.04391 0.04779 0.04820 0.05027 0.05362 0.05453 0.05482 0.05537 0.05552 0.05730 0.08798 0.09955 0.12443 0.12744 0.14158 0.15830 0.15984 0.15995 0.16005 0.16010 0.16031 0.16072 0.16253 0.17337 0.17644 0.21915 0.22672 0.23691 0.24692 0.26924 0.29483 0.29693 0.30075 0.31572 0.33888 0.33903 0.33998 0.34164 0.34214 0.34248 0.34285 0.34337 0.34351 0.34472 0.36110 0.40025 0.45153 0.45365 0.45657 0.47703 0.50317 0.79540 RFO step: Lambda=-3.01693577D-08. 1 2 3 0.00136409 0.00000165 0.00000000 0.00000300 0.00000290 0.00000290 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.40029 2.77986 2.63586 1.92844 2.64355 1.92269 1.92039 2.94066 2.92827 2.92697 2.09916 2.92557 2.09352 2.09960 2.09187 2.08385 2.09035 2.09135 2.08991 2.08949 2.09004 2.08961 2.11810 2.06304 2.09648 2.16542 2.03465 2.08081 1.96246 1.95793 1.85226 1.93722 1.87237 1.87530 2.00558 1.90720 1.89600 1.88185 1.90330 1.86497 1.96613 1.90441 1.84686 1.93059 1.92632 1.88616 1.94587 1.94321 1.93250 1.88460 1.87246 1.88232 1.94221 1.93303 1.94485 1.88581 1.87942 1.87580 2.15078 2.12425 2.00815 -1.84334 2.28860 0.26292 1.18511 -0.96613 -2.99182 -0.03156 3.11284 -3.05787 0.08653 -3.07101 0.06782 -0.00309 3.13574 1.12279 -3.04286 -1.01416 -1.07535 1.04219 3.07089 -3.11843 -1.00089 1.02781 -1.19532 0.91062 3.00458 1.01398 3.11992 -1.06930 3.05792 -1.11933 0.97463 -0.91630 -3.01436 1.18165 -3.12810 1.05702 -1.03015 1.11295 -0.98512 -3.07229 -3.13513 -0.99855 1.08796 1.01676 -3.12985 -1.04333 -1.00211 1.13447 -3.06221 -0.00005 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00013 0.00002 0.00033 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00005 0.00006 0.00007 0.00001 0.00002 0.00002 0.00005 0.00003 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00031 0.00021 -0.00006 -0.00018 0.00020 0.00009 0.00013 0.00001 -0.00008 0.00007 -0.00010 -0.00005 -0.00004 -0.00007 0.00006 -0.00002 -0.00002 0.00011 0.00006 -0.00005 0.00015 0.00000 -0.00003 -0.00012 0.00001 -0.00004 -0.00005 -0.00002 0.00005 0.00007 -0.00002 0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00019 -0.00020 0.00229 0.00230 0.00238 0.00115 0.00116 0.00125 -0.00115 -0.00100 -0.00002 0.00014 -0.00220 -0.00236 -0.00001 -0.00017 0.00050 0.00040 0.00052 0.00030 0.00020 0.00031 0.00040 0.00030 0.00041 0.00056 0.00052 0.00054 0.00074 0.00069 0.00071 0.00065 0.00060 0.00062 0.00081 0.00074 0.00075 0.00058 0.00051 0.00052 0.00069 0.00063 0.00064 -0.00032 -0.00035 -0.00052 -0.00019 -0.00022 -0.00039 -0.00029 -0.00032 -0.00049 0.00001 -0.00001 -0.00009 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00009 -0.00005 -0.00001 0.00007 -0.00007 0.00008 -0.00001 -0.00004 0.00004 0.00004 -0.00004 -0.00003 0.00004 0.00006 -0.00004 0.00009 -0.00010 -0.00006 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00008 -0.00004 0.00012 0.00058 0.00069 0.00060 0.00021 0.00032 0.00023 -0.00053 -0.00039 -0.00016 -0.00002 -0.00119 -0.00132 0.00010 -0.00003 -0.00059 -0.00064 -0.00055 -0.00044 -0.00049 -0.00040 -0.00047 -0.00052 -0.00043 -0.00050 -0.00051 -0.00050 -0.00061 -0.00062 -0.00061 -0.00061 -0.00062 -0.00061 -0.00067 -0.00067 -0.00068 -0.00053 -0.00053 -0.00055 -0.00058 -0.00059 -0.00060 -0.00004 -0.00012 -0.00015 -0.00004 -0.00012 -0.00015 -0.00004 -0.00013 -0.00016 -0.00012 0.00001 0.00024 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00007 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00030 0.00023 -0.00008 -0.00015 0.00018 0.00018 0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00008 -0.00003 0.00009 -0.00006 -0.00006 0.00015 0.00012 -0.00010 0.00023 -0.00010 -0.00009 -0.00006 -0.00002 -0.00003 -0.00004 -0.00002 0.00005 0.00006 -0.00003 0.00002 -0.00003 0.00006 -0.00002 0.00001 -0.00007 0.00015 -0.00008 0.00287 0.00298 0.00298 0.00137 0.00148 0.00148 -0.00168 -0.00139 -0.00017 0.00012 -0.00339 -0.00368 0.00009 -0.00020 -0.00008 -0.00024 -0.00003 -0.00014 -0.00029 -0.00008 -0.00007 -0.00023 -0.00002 0.00007 0.00000 0.00004 0.00013 0.00006 0.00010 0.00004 -0.00002 0.00001 0.00014 0.00008 0.00007 0.00004 -0.00002 -0.00003 0.00011 0.00004 0.00004 -0.00036 -0.00047 -0.00067 -0.00022 -0.00034 -0.00054 -0.00033 -0.00045 -0.00065 2.40017 2.77986 2.63610 1.92844 2.64356 1.92267 1.92040 2.94065 2.92825 2.92699 2.09921 2.92563 2.09351 2.09961 2.09187 2.08390 2.09039 2.09137 2.08990 2.08949 2.09006 2.08963 2.11779 2.06327 2.09640 2.16527 2.03483 2.08099 1.96253 1.95793 1.85226 1.93722 1.87234 1.87524 2.00550 1.90717 1.89609 1.88179 1.90324 1.86512 1.96625 1.90431 1.84710 1.93049 1.92623 1.88610 1.94585 1.94318 1.93246 1.88458 1.87251 1.88238 1.94218 1.93304 1.94481 1.88587 1.87940 1.87581 2.15071 2.12441 2.00806 -1.84048 2.29159 0.26590 1.18647 -0.96465 -2.99034 -0.03324 3.11145 -3.05804 0.08665 -3.07440 0.06414 -0.00300 3.13554 1.12270 -3.04310 -1.01419 -1.07549 1.04189 3.07080 -3.11850 -1.00112 1.02779 -1.19525 0.91062 3.00462 1.01411 3.11998 -1.06921 3.05796 -1.11935 0.97464 -0.91616 -3.01429 1.18172 -3.12805 1.05700 -1.03018 1.11306 -0.98508 -3.07225 -3.13549 -0.99902 1.08729 1.01653 -3.13018 -1.04387 -1.00245 1.13402 -3.06285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.005370 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.111725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 6 9 21 9 22 23 5 7 8 10 6 11 12 13 14 15 16 17 18 19 20 1.2702 1.471 1.3948 1.0205 1.3989 1.0174 1.0162 1.5561 1.5496 1.5489 1.1108 1.5481 1.1078 1.1111 1.107 1.1027 1.1062 1.1067 1.1059 1.1057 1.106 1.1058 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 9 9 9 22 5 5 5 7 7 8 4 4 4 6 6 11 2 2 2 5 5 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 21 21 22 23 23 7 8 10 8 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 3 3 121.3581 118.2033 120.1194 124.0696 116.577 119.2214 112.4405 112.1809 106.1269 110.9946 107.2786 107.4465 114.9114 109.2746 108.6328 107.822 109.0508 106.855 112.651 109.1148 105.8175 110.6145 110.37 108.0691 111.4902 111.3377 110.7238 107.9799 107.2838 107.8489 111.2804 110.7542 111.4315 108.0491 107.6828 107.4751 123.2307 121.7107 115.0584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 9 9 21 21 21 6 6 21 21 22 22 23 23 7 7 7 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 4 4 4 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 5 13 14 5 13 14 1 3 1 3 1 2 1 2 6 11 12 6 11 12 6 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 13 14 2 13 14 2 13 -105.6159 131.1274 15.064 67.9017 -55.3551 -171.4185 -1.8082 178.3529 -175.203 4.958 -175.9559 3.8858 -0.177 179.6646 64.331 -174.3432 -58.1073 -61.6128 59.713 175.9489 -178.6728 -57.347 58.8889 -68.4867 52.1744 172.1497 58.097 178.7581 -61.2666 175.2058 -64.1331 55.8422 -52.5001 -172.7102 67.7035 -179.2269 60.563 -59.0233 63.7672 -56.443 -176.0293 -179.6297 -57.2126 62.3357 58.2559 -179.327 -59.7787 -57.4169 65.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327022 0.000000 2.295723 2.304977 0.000000 4.766381 3.855319 5.948379 0.000000 3.577081 2.464036 4.470468 1.541725 0.000000 2.899642 1.436209 3.672722 2.588388 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2.814581 1.106004 6.202459 2.480201 3.790359 4.355516 4.401337 3.897861 3.159908 3.837038 2.629367 1.789872 0.000000 4.387911 4.270905 6.195420 2.207578 2.909316 2.901081 2.812502 1.105773 4.802100 3.095885 3.280439 3.914048 3.104854 2.344422 2.612199 3.828578 3.178908 1.785523 1.783392 0.000000 3.248493 1.020489 2.530477 4.341910 2.895421 2.150410 4.768608 5.184351 2.101313 4.979847 3.210697 2.720079 2.489232 2.983533 4.622235 4.587134 5.871739 5.310560 6.223392 5.047521 0.000000 3.262827 2.594941 1.017442 6.398978 4.884323 4.064630 7.033261 6.975485 2.141681 6.983420 4.777763 4.835661 4.570523 4.460620 6.837094 6.923619 8.125050 6.828849 8.073199 6.762864 2.350104 0.000000 2.527055 3.270177 1.016228 6.842417 5.422653 4.550423 7.700437 7.055136 2.064392 7.453401 5.074009 5.689093 5.252104 4.533506 7.467449 7.820353 8.735801 6.701070 8.154408 6.770541 3.540599 1.754260 0.000000 3.6666861 0.6570311 0.5976301 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3235 LenP2D= 11385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.27D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.921922253734 -420.885221715285 0.036700538449 -421.135034110663 -0.249812395378 -421.133312273595 0.001721837068 -421.190900342523 -0.057588068928 -421.233548916661 -0.042648574138 -421.234243252268 -0.000694335608 -421.234299278820 -0.000056026551 -421.234304079406 -0.000004800586 -421.234408607022 -0.000104527616 -421.234408378556 0.000000228466 -421.234408767829 -0.000000389273 -421.234408782708 -0.000000014880 -421.234408786137 -0.000000003429 -421.234408786225 -0.000000000088 -421.234408786240 -0.000000000015 -421.234408786238 0.000000000003 -421.234408786 17 4.196397593315e+02 -1.921458969085e+03 6.111498277725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25698858. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41625319e-01 1.70459262e+00 -2.04659003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010298849 -0.051292181 0.005246110 0.017878746 0.005104542 -0.001951694 0.017569309 0.011761235 -0.004327335 0.006473399 0.005017533 0.009367639 -0.005295407 -0.004837891 -0.008106211 -0.006372590 -0.002523587 0.003236994 -0.009302894 0.002170442 -0.003186514 -0.001172997 -0.004774294 -0.003868509 0.000869778 0.038799992 -0.003154531 -0.002910945 -0.000022718 -0.006843018 0.004876402 -0.005225642 -0.001242381 0.000003416 0.007194514 -0.003369531 -0.007427424 0.003210614 0.005232878 -0.000222235 -0.005474338 0.003103086 0.003111098 -0.000301558 0.005878671 0.001075849 0.007551585 -0.002122757 -0.007344276 0.000117707 0.001496543 0.003428343 -0.006162411 -0.002267164 -0.006825173 -0.002139314 0.001245720 0.003135238 0.000292597 0.006038855 -0.000795867 0.003589477 -0.000762276 0.001953536 0.003028045 -0.000361373 -0.002406456 -0.005084348 0.000716799 0.051292181 0.009514258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -421.241563383724 -421.241788962485 -0.000225578761 -421.241788820439 0.000000142046 -421.241789281647 -0.000000461208 -421.241861947129 -0.000072665482 -421.241861785439 0.000000161690 -421.241862077012 -0.000000291573 -421.241862100657 -0.000000023646 -421.241862108451 -0.000000007793 -421.241862108832 -0.000000000382 -421.241862108861 -0.000000000029 -421.241862108849 0.000000000012 -421.241862109 12 4.191028599913e+02 -1.906145637845e+03 6.038405853134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25697044. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.711506 -14.012471 -14.008688 -10.015962 -9.920692 -9.900348 -9.887956 -9.879649 -9.874548 -0.940508 -0.836529 -0.806170 -0.724814 -0.653718 -0.608126 -0.580700 -0.536483 -0.504944 -0.488996 -0.469796 -0.420047 -0.398782 -0.385951 -0.370815 -0.365064 -0.349120 -0.335370 -0.329044 -0.322844 -0.299422 -0.280444 -0.276689 -0.275000 -0.214213 -0.200159 -0.196867 0.022782 0.040366 0.081029 0.089932 0.100631 0.107278 0.113819 0.133500 0.134978 0.147811 0.154944 0.159673 0.164577 0.176438 0.187216 0.193579 0.206315 0.217625 0.219991 0.221244 0.245059 0.258831 0.277152 0.282370 0.291778 0.317953 0.326746 0.333792 0.351098 0.358040 0.369064 0.391818 0.395363 0.403817 0.428716 0.443482 0.454399 0.472389 0.478390 0.493336 0.508361 0.516660 0.555475 0.592134 0.653993 0.667816 0.748786 0.793559 0.804401 0.814790 0.822940 0.878610 0.916795 0.930341 0.945347 0.955273 1.004570 1.015398 1.038540 1.061693 1.067713 1.078245 1.100986 1.132460 1.149422 1.204417 1.210810 1.284717 1.297541 1.334682 1.371125 1.490359 1.672884 22.367063 22.490849 22.586147 22.632744 22.655347 22.676093 31.449362 31.485321 41.561134 29.118335 22.046640 22.046804 15.961687 15.958916 15.960537 15.957861 15.957358 15.957282 2.345388 2.196272 1.971107 1.359341 1.521221 1.339907 1.483287 1.641898 1.429813 1.357514 1.364343 1.216479 1.020072 1.064698 1.325620 1.200353 1.247229 1.933068 1.304469 1.208597 1.148554 1.262594 1.237157 1.216574 1.911557 2.158338 2.120561 2.303444 1.300095 1.186292 1.317084 1.010447 1.108217 1.200066 1.088178 1.169243 0.960958 1.160812 1.104292 1.320143 1.158828 1.579969 1.415749 1.531212 1.279721 0.978916 1.712394 1.329849 1.236040 1.285532 1.210958 1.342911 1.528597 1.512615 1.265605 1.860034 1.792979 1.769514 1.856530 2.048347 1.769620 2.709863 2.170900 2.434964 2.252711 2.347553 2.147410 2.195528 2.903138 2.030524 1.965783 2.119140 2.276647 2.320374 2.637632 2.613774 2.939938 2.779374 2.919210 2.790718 3.178473 3.074312 3.175407 2.940230 2.819131 2.892588 2.684358 2.498487 2.589538 2.678809 2.586580 2.663503 2.603001 2.770868 2.978621 2.744476 2.947909 3.281609 3.308409 5.083368 57.396794 57.416729 57.403228 57.397465 57.389446 57.371343 80.073456 80.075004 105.847474 4.191028599913D+02 PT1143.700S Sat Jun 3 12:38:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C H H H H H H H H H H H H H H -0.269619 -0.376652 -0.656763 -0.030468 -0.371879 -0.429480 -0.730829 -0.715441 0.257751 0.210341 0.236371 0.186930 0.226033 0.260213 0.216777 0.211942 0.217497 0.226026 0.210494 0.213513 0.279560 0.291880 0.335805 0.00000 -9.90035 -9.88796 -9.87965 -9.87455 -0.94051 -0.83653 -0.80617 -0.72481 -0.65372 -0.60813 -0.58070 -0.53648 -0.50494 -0.48900 -0.46980 -0.42005 -0.39878 -0.38595 -0.37081 -0.36506 -0.34912 -0.33537 -0.32904 -0.32284 -0.29942 -0.28044 -0.27669 -0.27500 -0.21421 -0.20016 -0.19687 0.02278 0.04037 0.08103 0.08993 0.10063 0.10728 0.11382 0.13350 0.13498 0.14781 0.15494 0.15967 0.16458 0.17644 0.18722 0.19358 0.20632 0.21763 0.21999 0.22124 0.24506 0.25883 0.27715 0.28237 0.29178 0.31795 0.32675 0.33379 0.35110 0.35804 0.36906 0.39182 0.39536 0.40382 0.42872 0.44348 0.45440 0.47239 0.47839 0.49334 0.50836 0.51666 0.55548 0.59213 0.65399 0.66782 0.74879 0.79356 0.80440 0.81479 0.82294 0.87861 0.91679 0.93034 0.94535 0.95527 1.00457 1.01540 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-0.01121 -0.06726 -0.02528 -0.04458 0.12117 -0.01629 0.11633 -0.11332 -0.02506 -0.01866 0.05535 0.03158 -0.05571 -0.00121 -0.03021 -0.09776 0.19884 -0.01315 -0.06991 -0.26653 0.34318 0.12985 0.65561 0.10617 0.08336 0.51315 -0.34236 -0.08764 -0.23344 0.24231 -0.59315 0.22336 -0.03653 0.03411 -0.07194 -0.22494 0.13940 0.02404 -0.34617 -0.63453 -0.14420 0.02179 -0.00023 0.00628 0.00462 -0.00059 -0.00064 0.00183 -0.00800 0.01135 -0.00244 0.00006 0.00040 0.00055 0.00027 0.00075 0.00013 0.00002 0.00002 -0.00002 0.00812 -0.00540 0.01718 0.00521 0.01153 0.00113 -0.02617 0.04109 0.00775 -0.03549 -0.09071 0.08792 0.00481 0.02028 0.06304 0.00886 0.01206 -0.04221 -0.01810 0.01893 0.00890 -0.01760 0.00573 -0.00642 -0.00162 -0.00433 -0.00392 0.02635 0.49283 0.46794 -0.65140 -0.15365 -0.53848 -1.35584 -0.07582 0.79639 0.38170 0.07084 -0.39318 -0.46358 -0.09029 -0.32986 -0.28354 -0.33888 -0.25482 -0.14204 -0.14546 0.10330 -0.16837 0.09786 0.02537 0.13684 -0.11036 -0.55328 0.18723 -0.47378 -0.12241 -0.06258 -0.35816 -0.23883 -0.29859 -0.04449 0.26507 -0.08078 0.39514 -0.27873 0.11148 0.01959 -0.10328 0.00520 -0.65412 0.00699 -0.02511 0.61633 -0.03012 -0.64050 0.38925 1.71965 -0.93387 0.50867 -1.57455 0.01074 -0.15051 -0.77438 0.31882 0.06589 0.04254 0.11572 -0.40633 0.29359 -0.02268 0.04012 -0.05898 0.02590 -0.14450 0.02520 0.41199 0.58695 -0.12655 -0.13990 -0.01678 -0.01547 -0.02847 0.00233 0.01438 -0.01203 -0.03404 -0.00940 -0.01669 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13250 0.85925 0.97065 0.84889 1.28142 1.02001 1.08505 0.46148 0.24465 0.40462 1.15911 0.83128 0.81975 0.68712 0.95676 0.97862 1.18639 0.14322 0.15049 0.46758 1.15908 0.83139 0.81966 0.71770 0.96383 0.98669 1.20087 0.22380 0.20605 0.54291 1.17436 0.81421 0.72460 0.55498 0.85743 0.84984 0.89013 0.06110 0.00369 0.09090 1.17434 0.81420 0.72696 0.61764 0.86487 0.91132 0.87051 0.06415 0.18257 0.14019 1.17430 0.81429 0.72989 0.63736 0.77008 0.96259 0.90480 0.03271 0.24418 0.12660 1.17427 0.81435 0.72509 0.69350 0.90644 0.89144 0.90143 0.21793 0.18560 0.20542 1.17426 0.81435 0.72475 0.69760 0.91757 0.87559 0.90888 0.22177 0.15278 0.22048 1.17453 0.81455 0.79500 0.12072 0.84403 0.85822 0.77852 0.11746 0.07388 0.15300 0.51749 0.28288 0.51279 0.26670 0.51451 0.30939 0.51681 0.26009 0.50841 0.22404 0.51183 0.27613 0.51155 0.27963 0.51109 0.27369 0.51070 0.26745 0.51122 0.28085 0.51161 0.27406 0.50012 0.22334 0.49517 0.20788 0.48838 0.17321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C H H H H H H H H H H H H H H -0.308509 -0.380328 -0.651981 -0.021229 -0.366754 -0.396791 -0.715466 -0.708035 0.270089 0.199633 0.220520 0.176098 0.223098 0.267551 0.212038 0.208822 0.215220 0.221857 0.207931 0.214330 0.276548 0.296955 0.338403 0.00000 9.13018245e-02 1.62507351e+00 -5.58535204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2321 4.1305 -1.4197 4.3738 -46.4986 -56.7732 -58.4576 9.6719 -3.8469 0.2688 7.4112 -2.8634 -4.5478 9.6719 -3.8469 0.2688 82.3037 10.4251 -6.3495 10.2423 17.2985 -16.7438 2.0790 -2.2816 -8.9831 -0.0898 -1669.6082 -345.8895 -161.7114 55.3202 -45.0777 30.6887 9.0418 -1.3535 12.2141 -389.2013 -384.2873 -86.6702 -2.6587 -11.5901 -0.8646 0 -421.2418621 3.185E-9 2.338E-5 5.5100793,-2.1288744,-3.3812049,7.1908255,-2.8600647,0.1998444 C01 [X(C6H14N2O1)] 0.0913018 1.6250735 -0.5585352 @ 0.000000138 0.000050413 -0.000014989 -0.000047751 0.000087740 0.000047932 0.000037312 0.000024041 0.000017128 0.000020838 0.000007696 0.000024575 -0.000024377 -0.000007502 -0.000025614 0.000042116 -0.000013786 -0.000016592 -0.000021471 -0.000007109 -0.000005233 -0.000008623 -0.000008449 0.000008931 0.000016887 -0.000090657 -0.000009296 -0.000007685 -0.000017968 -0.000002128 0.000000243 -0.000013388 0.000012077 -0.000000518 -0.000000405 -0.000001968 -0.000006082 0.000008996 -0.000015858 -0.000011613 -0.000007886 0.000012891 0.000007318 0.000004784 0.000003645 0.000004159 0.000001256 -0.000007361 0.000003437 -0.000003111 -0.000003539 0.000003108 -0.000002564 0.000015692 -0.000001022 0.000000551 0.000021228 0.000010539 0.000008469 0.000014095 0.000012267 -0.000008575 -0.000032999 -0.000029363 -0.000005532 -0.000037101 0.000000143 -0.000007015 -0.000005513 116.077 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000069407 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6330.inp" -scrdir="/scratch/" chk=000069407-Freq.chk nprocshared=4 mem=3GB #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 000069407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000076 0.148924 0.031476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.561301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 461.9603286408 118 272 118 36 36 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345366 0.000000 2.332004 2.356984 0.000000 4.916006 3.916690 6.080317 0.000000 3.802060 2.512929 4.616960 1.556129 0.000000 2.863206 1.471036 3.734213 2.616830 1.548145 0.000000 5.871551 4.516634 6.850416 1.549573 2.581403 3.181057 0.000000 4.771479 4.497493 6.451026 1.548886 2.576916 3.148732 2.553439 0.000000 1.270179 1.394836 1.398907 4.849822 3.489641 2.499004 5.661762 5.098929 0.000000 5.652509 4.660118 6.704357 1.110828 2.148432 3.527084 2.158156 2.159787 5.560202 0.000000 3.485089 2.733044 4.393549 2.187918 1.107841 2.161923 3.527410 2.814384 3.325421 2.450036 0.000000 4.500027 2.747269 4.794546 2.181925 1.111059 2.180388 2.798127 3.522416 3.903823 2.452157 1.782008 0.000000 3.712870 2.110879 4.388117 2.864810 2.197473 1.106972 2.844298 3.502067 3.271382 3.858555 3.091227 2.559142 0.000000 2.365987 2.065010 3.900011 2.898390 2.191171 1.102726 3.609615 2.843642 2.518154 3.866938 2.498220 3.098624 1.788468 0.000000 5.598045 4.303693 6.632071 2.209223 2.922121 2.947285 1.106167 2.806444 5.420395 3.095218 3.930978 3.271352 2.327322 3.256109 0.000000 6.285301 4.577082 6.899145 2.207700 2.792187 3.464798 1.106695 3.524250 5.857098 2.538120 3.790699 2.553096 3.040899 4.162249 1.790015 0.000000 6.795129 5.592703 7.911407 2.199343 3.537243 4.217937 1.105931 2.819963 6.687827 2.473814 4.359201 3.773141 3.887264 4.507637 1.781463 1.788336 0.000000 4.412607 4.550679 6.209781 2.205624 2.787496 3.419273 3.523099 1.105712 4.896540 2.536230 2.572629 3.793223 4.056334 2.979852 3.825446 4.383350 3.837894 0.000000 5.838528 5.575306 7.556940 2.199177 3.534804 4.190172 2.814581 1.106004 6.202458 2.480201 3.790359 4.355516 4.401337 3.897861 3.159908 3.837038 2.629367 1.789872 0.000000 4.387911 4.270905 6.195421 2.207578 2.909316 2.901081 2.812503 1.105773 4.802100 3.095885 3.280439 3.914048 3.104855 2.344422 2.612199 3.828578 3.178909 1.785523 1.783392 0.000000 3.248493 1.020489 2.530477 4.341910 2.895422 2.150410 4.768608 5.184351 2.101313 4.979847 3.210697 2.720079 2.489233 2.983534 4.622235 4.587134 5.871740 5.310560 6.223393 5.047521 0.000000 3.262827 2.594940 1.017441 6.398978 4.884323 4.064630 7.033261 6.975484 2.141680 6.983419 4.777762 4.835660 4.570523 4.460620 6.837094 6.923618 8.125049 6.828848 8.073198 6.762863 2.350103 0.000000 2.527055 3.270177 1.016228 6.842417 5.422653 4.550423 7.700436 7.055135 2.064392 7.453400 5.074008 5.689092 5.252104 4.533506 7.467449 7.820353 8.735801 6.701069 8.154408 6.770540 3.540599 1.754260 0.000000 C6H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)/CRV:6.3,9.1/rA:23O1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.6666861 0.6570311 0.5976301 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= 3403 NPrTT= 16884 LenC2= 3235 LenP2D= 11385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.27D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.941184713977 -420.853452347856 0.087732366121 -421.124454702208 -0.271002354353 -421.149277551858 -0.024822849650 -421.217203233914 -0.067925682056 -421.240392655726 -0.023189421811 -421.241864440423 -0.001471784697 -421.241936441874 -0.000072001451 -421.241946440619 -0.000009998745 -421.241850335292 0.000096105327 -421.241850210709 0.000000124583 -421.241850452023 -0.000000241314 -421.241850478945 -0.000000026922 -421.241850484374 -0.000000005429 -421.241850484446 -0.000000000072 -421.241850484470 -0.000000000024 -421.241850484463 0.000000000006 -421.241850484 17 4.191029574294e+02 -1.906145821795e+03 6.038406852401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25697244. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25695836. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 9.64D+01 3.85D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 4.55D+01 1.56D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 1.34D-01 4.94D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 2.44D-05 5.14D-04. 28 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 1.48D-09 3.61D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 2.77D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 307 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.159 0.317 82.390 4.088 -1.729 62.431 138.587 0.863 149.923 6.928 -6.486 99.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT539.600S Sat Jun 3 12:41:07 2017 -18.71150 -14.01247 -14.00868 -10.01596 -9.92069 -9.90034 -9.88795 -9.87965 -9.87455 -0.94051 -0.83653 -0.80617 -0.72481 -0.65372 -0.60813 -0.58070 -0.53648 -0.50494 -0.48900 -0.46979 -0.42004 -0.39878 -0.38595 -0.37081 -0.36506 -0.34912 -0.33537 -0.32905 -0.32284 -0.29942 -0.28045 -0.27669 -0.27500 -0.21421 -0.20016 -0.19686 0.02278 0.04037 0.08103 0.08993 0.10063 0.10728 0.11382 0.13350 0.13498 0.14781 0.15495 0.15967 0.16458 0.17644 0.18722 0.19358 0.20632 0.21762 0.21999 0.22124 0.24505 0.25885 0.27717 0.28237 0.29177 0.31795 0.32675 0.33380 0.35111 0.35806 0.36906 0.39184 0.39538 0.40381 0.42872 0.44348 0.45440 0.47240 0.47839 0.49334 0.50837 0.51665 0.55546 0.59213 0.65400 0.66783 0.74880 0.79357 0.80442 0.81480 0.82296 0.87860 0.91681 0.93034 0.94535 0.95527 1.00458 1.01540 1.03854 1.06170 1.06771 1.07825 1.10098 1.13246 1.14943 1.20442 1.21080 1.28472 1.29754 1.33469 1.37114 1.49037 1.67289 22.36707 22.49085 22.58615 22.63274 22.65535 22.67610 31.44937 31.48532 41.56114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C H H H H H H H H H H H H H H -0.308516 -0.380371 -0.651992 -0.021085 -0.366670 -0.396950 -0.715571 -0.708054 0.270188 0.199583 0.220498 0.176092 0.223133 0.267571 0.212054 0.208846 0.215235 0.221852 0.207937 0.214315 0.276553 0.296951 0.338401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.308516 -0.103818 -0.016640 0.178498 0.029921 0.093754 -0.079437 -0.063950 0.270188 0.00000 9.77055396e-02 -1.68198611e+00 3.49883178e-01 1.03158889e+02 3.16700765e-01 8.23898626e+01 4.08779343e+00 -1.72870375e+00 6.24306852e+01 -20.1469 -9.4191 -5.9613 -0.0012 -0.0009 -0.0006 19.7676 34.8351 77.8536 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 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