Gaussian 09 GINC-KIMIK2066 CBGUSER 000138453 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.06999999999994 0 1 AuxInfo=1/0/N:12,13,14,10,11,7,8,9,1,2,3,5,4,6/E:(1,2)(7,8)(9,10)(11,12,13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:23O1O1O1O1O1O1NNNCCCCCHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;s7;s8s9s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13402.inp" -scrdir="/scratch/" chk=000138453.chk nprocshared=4 mem=3GB #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 000138453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 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 3 4 5 6 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 14 7 7 8 9 8 9 10 11 11 11 12 13 14 15 16 17 18 19 20 21 22 23 1.2319 1.232 1.2388 1.2407 1.2396 1.2376 1.498 1.5459 1.5484 1.5687 1.5392 1.5427 1.5435 1.0983 1.0934 1.0955 1.099 1.0941 1.0948 1.0946 1.0957 1.0975 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 1 1 2 3 3 5 4 4 6 7 7 7 11 11 12 8 8 8 9 9 10 10 10 10 15 15 16 10 10 10 18 18 19 11 11 11 21 21 22 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 2 10 10 5 11 11 6 11 11 11 12 13 12 13 13 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 126.8173 116.6998 116.4751 124.4719 117.6717 117.8388 124.0796 117.3979 118.4198 108.2208 105.7738 104.3594 116.1603 113.3286 108.0822 106.0646 108.025 108.7505 113.9727 104.7175 114.8768 111.7921 112.4054 112.4306 105.5414 107.1991 107.0467 110.6867 115.5263 111.4639 105.7374 106.0132 106.8206 112.6721 111.2215 112.0066 107.6062 106.1191 106.8682 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 D51 D52 D53 D54 1 1 1 2 2 2 3 3 3 5 5 5 4 4 4 6 6 6 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 8 8 8 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 12 13 11 12 13 9 10 14 9 10 14 8 10 14 8 10 14 8 9 14 8 9 14 8 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 95.1171 -30.0041 -143.9104 -85.8237 149.055 35.1487 142.1498 -95.2796 30.0049 -39.3076 83.263 -151.4525 -54.928 -173.643 60.0012 128.6038 9.8889 -116.4669 62.8469 -179.5614 -58.7203 -178.4319 -60.8401 60.0009 -52.3865 65.2053 -173.9537 -48.7826 -167.2691 71.8517 -168.8322 72.6812 -48.1979 62.5222 -55.9644 -176.8435 61.2694 -58.8367 178.9998 178.7794 58.6732 -63.4903 -50.9882 -171.0943 66.7422 -65.4966 173.5821 54.0652 -178.5328 60.5459 -58.9709 55.675 -65.2463 175.2368 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 125 138 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= 5253 NPrTT= 27349 LenC2= 4993 LenP2D= 17615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.39D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00170 0.00236 0.00260 0.00305 0.00842 0.01688 0.04073 0.04945 0.05097 0.05347 0.05386 0.05538 0.05580 0.05710 0.05775 0.05802 0.06059 0.06356 0.07020 0.07771 0.09596 0.14579 0.15039 0.15430 0.15850 0.15995 0.16001 0.16031 0.16043 0.16225 0.17032 0.17166 0.18478 0.20207 0.23573 0.24730 0.25183 0.25470 0.26104 0.26698 0.27353 0.27787 0.28346 0.28449 0.31076 0.32091 0.32543 0.33858 0.33888 0.34095 0.34247 0.34376 0.34594 0.34685 0.35035 0.36077 0.72685 0.85788 0.86983 0.87811 0.88812 0.91942 RFO step: Lambda=-4.35627907D-07. 1 2 3 0.00161949 0.00000209 0.00000000 0.00000197 0.00000024 0.00000024 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 D51 D52 D53 D54 2.42452 2.41887 2.41186 2.41678 2.41902 2.41527 3.04517 3.00161 3.00237 2.99238 2.91447 2.91006 2.89086 2.08412 2.08077 2.07731 2.08406 2.07542 2.07944 2.07783 2.08290 2.07940 2.18085 2.05599 2.04633 2.20567 2.03664 2.04078 2.19220 2.00112 2.08883 1.80951 1.86231 1.86140 1.94706 2.01744 1.95139 1.79294 1.90768 1.90415 1.95768 1.85685 2.02911 1.89975 1.90866 1.96242 1.88974 1.88104 1.92061 1.89518 1.97173 1.90721 1.88878 1.89465 1.90482 1.93072 1.91806 1.91316 1.89830 1.90484 1.89835 1.51583 -0.54183 -2.62994 -1.63196 2.59357 0.50546 2.40618 -1.79532 0.44089 -0.74934 1.33235 -2.71463 -0.96655 -3.01303 1.03340 2.22138 0.17490 -2.06186 1.04956 3.02618 -1.11489 3.04741 -1.25917 0.88295 -0.98075 0.99586 3.13798 -1.14118 3.08066 0.94168 -3.10609 1.11575 -1.02323 0.88773 -1.17361 2.97059 1.01831 -1.07702 3.08210 3.01912 0.92379 -1.20028 -1.01115 -3.10648 1.05264 -1.21913 2.96766 0.88222 3.14114 1.04475 -1.04069 0.94714 -1.14925 3.04849 0.00024 -0.00010 0.00008 0.00004 -0.00005 0.00002 -0.00006 -0.00002 0.00009 0.00012 0.00010 -0.00006 -0.00002 0.00000 -0.00001 0.00005 0.00005 0.00006 -0.00002 -0.00002 0.00003 0.00004 -0.00003 -0.00003 0.00006 0.00008 0.00001 -0.00009 -0.00001 -0.00004 0.00006 0.00004 -0.00002 0.00000 0.00001 -0.00006 0.00003 0.00000 -0.00009 0.00007 0.00008 -0.00005 0.00000 0.00001 0.00006 -0.00007 -0.00004 0.00004 0.00001 -0.00001 -0.00002 0.00009 0.00001 -0.00004 -0.00003 0.00005 0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00004 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00010 0.00003 0.00007 0.00005 0.00002 0.00005 -0.00002 0.00007 0.00012 0.00017 0.00019 -0.00004 0.00000 0.00001 -0.00003 0.00008 0.00005 0.00009 -0.00002 -0.00002 0.00009 0.00001 0.00001 -0.00006 0.00005 0.00016 0.00005 -0.00021 0.00004 -0.00015 0.00012 -0.00002 0.00003 -0.00003 0.00007 -0.00006 0.00001 -0.00003 -0.00030 0.00023 0.00041 -0.00013 -0.00016 0.00003 0.00011 -0.00008 -0.00009 0.00002 0.00000 -0.00021 -0.00004 0.00032 -0.00001 -0.00008 0.00001 0.00016 0.00010 -0.00018 -0.00010 0.00003 -0.00002 -0.00054 -0.00062 -0.00063 0.00000 -0.00008 -0.00009 0.00003 0.00036 0.00011 -0.00009 0.00024 -0.00002 0.00039 0.00057 0.00059 -0.00013 0.00004 0.00006 0.00033 0.00035 0.00039 0.00039 0.00040 0.00044 0.00041 0.00043 0.00047 -0.00062 -0.00059 -0.00061 -0.00064 -0.00061 -0.00064 -0.00063 -0.00061 -0.00063 0.00104 0.00122 0.00101 0.00096 0.00114 0.00092 0.00102 0.00120 0.00098 0.00099 0.00095 0.00102 0.00099 0.00094 0.00102 0.00067 0.00062 0.00070 0.00019 -0.00011 0.00010 0.00000 -0.00006 0.00004 -0.00041 -0.00037 -0.00006 0.00042 0.00019 -0.00012 -0.00004 -0.00001 -0.00001 0.00004 0.00006 0.00001 -0.00006 -0.00006 -0.00004 0.00008 -0.00028 -0.00014 0.00042 0.00003 -0.00008 0.00004 -0.00013 0.00010 0.00002 0.00049 -0.00007 0.00040 -0.00011 -0.00049 -0.00011 0.00011 -0.00055 -0.00011 0.00002 0.00011 0.00039 -0.00006 0.00008 -0.00024 -0.00007 0.00019 0.00010 0.00012 -0.00008 0.00017 -0.00007 -0.00013 -0.00001 0.00007 -0.00009 0.00000 -0.00010 0.00012 0.00000 -0.00223 -0.00231 -0.00235 -0.00232 -0.00240 -0.00243 0.00050 0.00033 0.00036 0.00022 0.00005 0.00008 0.00048 0.00105 0.00045 0.00089 0.00146 0.00086 0.00004 -0.00014 0.00034 0.00018 0.00000 0.00048 -0.00052 -0.00070 -0.00022 0.00173 0.00180 0.00178 0.00125 0.00132 0.00130 0.00211 0.00218 0.00217 0.00210 0.00216 0.00211 0.00271 0.00276 0.00271 0.00201 0.00206 0.00201 0.00133 0.00147 0.00153 0.00120 0.00134 0.00139 0.00080 0.00094 0.00099 0.00030 -0.00008 0.00017 0.00005 -0.00005 0.00009 -0.00043 -0.00030 0.00006 0.00060 0.00037 -0.00016 -0.00004 0.00000 -0.00004 0.00011 0.00011 0.00011 -0.00008 -0.00008 0.00006 0.00009 -0.00027 -0.00020 0.00047 0.00019 -0.00003 -0.00016 -0.00009 -0.00004 0.00014 0.00047 -0.00004 0.00037 -0.00004 -0.00054 -0.00011 0.00008 -0.00084 0.00012 0.00043 -0.00002 0.00023 -0.00003 0.00019 -0.00032 -0.00016 0.00022 0.00009 -0.00009 -0.00012 0.00049 -0.00008 -0.00021 -0.00001 0.00024 0.00001 -0.00018 -0.00020 0.00015 -0.00002 -0.00277 -0.00293 -0.00298 -0.00231 -0.00247 -0.00252 0.00053 0.00069 0.00047 0.00013 0.00029 0.00006 0.00088 0.00162 0.00104 0.00076 0.00150 0.00092 0.00037 0.00021 0.00073 0.00056 0.00040 0.00092 -0.00011 -0.00027 0.00025 0.00112 0.00121 0.00117 0.00060 0.00070 0.00066 0.00148 0.00158 0.00154 0.00314 0.00338 0.00311 0.00367 0.00390 0.00364 0.00302 0.00326 0.00299 0.00233 0.00242 0.00255 0.00219 0.00228 0.00241 0.00147 0.00156 0.00169 2.42482 2.41879 2.41203 2.41683 2.41897 2.41536 3.04474 3.00131 3.00243 2.99297 2.91485 2.90990 2.89082 2.08413 2.08074 2.07742 2.08417 2.07553 2.07935 2.07775 2.08295 2.07949 2.18058 2.05579 2.04680 2.20586 2.03661 2.04062 2.19211 2.00108 2.08897 1.80998 1.86227 1.86177 1.94703 2.01690 1.95129 1.79302 1.90684 1.90428 1.95811 1.85683 2.02934 1.89972 1.90885 1.96211 1.88958 1.88126 1.92071 1.89509 1.97161 1.90770 1.88871 1.89444 1.90481 1.93096 1.91807 1.91298 1.89810 1.90499 1.89833 1.51305 -0.54476 -2.63292 -1.63427 2.59110 0.50294 2.40671 -1.79463 0.44136 -0.74921 1.33264 -2.71456 -0.96567 -3.01141 1.03444 2.22214 0.17640 -2.06093 1.04993 3.02638 -1.11416 3.04797 -1.25877 0.88387 -0.98086 0.99559 3.13823 -1.14007 3.08187 0.94285 -3.10549 1.11645 -1.02257 0.88921 -1.17203 2.97213 1.02146 -1.07364 3.08522 3.02279 0.92769 -1.19664 -1.00813 -3.10322 1.05563 -1.21681 2.97008 0.88477 -3.13986 1.04704 -1.03828 0.94860 -1.14769 3.05018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000046 0.006523 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.692402e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 14 7 7 8 9 8 9 10 11 11 11 12 13 14 15 16 17 18 19 20 21 22 23 1.283 1.28 1.2763 1.2789 1.2801 1.2781 1.6114 1.5884 1.5888 1.5835 1.5423 1.5399 1.5298 1.1029 1.1011 1.0993 1.1028 1.0983 1.1004 1.0995 1.1022 1.1004 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 1 1 2 3 3 5 4 4 6 7 7 7 11 11 12 8 8 8 9 9 10 10 10 10 15 15 16 10 10 10 18 18 19 11 11 11 21 21 22 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 2 10 10 5 11 11 6 11 11 11 12 13 12 13 13 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 124.9533 117.7995 117.2461 126.3756 116.6908 116.9281 125.6036 114.6558 119.6809 103.6774 106.7023 106.6502 111.5585 115.591 111.8065 102.728 109.3022 109.1 112.1666 106.3894 116.2597 108.8477 109.358 112.4385 108.2739 107.7757 110.0431 108.5861 112.9719 109.275 108.2193 108.5554 109.1381 110.6222 109.897 109.6162 108.7645 109.1393 108.7673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-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 = 0.0001|-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 = 0.0001|-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 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 D51 D52 D53 1 1 1 2 2 2 3 3 3 5 5 5 4 4 4 6 6 6 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 8 8 8 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 12 13 11 12 13 9 10 14 9 10 14 8 10 14 8 10 14 8 9 14 8 9 14 8 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 86.8505 -31.0445 -150.6843 -93.5044 148.6005 28.9607 137.8641 -102.8641 25.2613 -42.9338 76.3381 -155.5366 -55.3793 -172.6339 59.2095 127.2756 10.0209 -118.1356 60.1356 173.3871 -63.8786 174.6035 -72.145 50.5893 -56.1928 57.0587 179.793 -65.3849 176.5088 53.9542 -177.9659 63.9278 -58.6269 50.8632 -67.2431 170.2023 58.3451 -61.7087 176.5915 172.9829 52.9291 -68.7708 -57.9346 -177.9884 60.3118 -69.8513 170.0346 50.5476 -180.0258 59.86 -59.627 54.267 -65.8472 -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 = -0.0001|-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|-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 0 198.06999999999994 AuxInfo=1/0/N:12,13,14,10,11,7,8,9,1,2,3,5,4,6/E:(1,2)(7,8)(9,10)(11,12,13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:23O1O1O1O1O1O1NNNCCCCCHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;s7;s8s9s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.203299 0.000000 3.863947 2.891229 0.000000 5.516670 5.377564 3.732796 0.000000 4.856310 3.552742 2.193051 2.971327 0.000000 4.912529 4.977050 4.594759 2.189011 3.522649 0.000000 1.231887 1.232042 3.097913 4.869358 3.761821 4.274009 0.000000 3.882397 2.923510 1.238791 2.833261 1.239586 3.462509 2.933193 0.000000 4.569965 4.507247 3.534990 1.240729 2.722194 1.237564 3.893723 2.472230 0.000000 2.328069 2.325414 3.244075 3.742414 3.139378 2.804370 1.498012 2.520136 2.613803 0.000000 3.191493 3.104391 2.388084 2.388518 2.390806 2.398556 2.484807 1.545858 1.548394 1.568664 0.000000 2.585043 3.505998 4.648742 4.395023 4.548447 2.923127 2.422144 3.944443 3.206119 1.539204 2.637968 0.000000 3.468090 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13264 0.85887 0.98540 0.92033 1.17610 1.19351 0.96288 0.34148 0.35218 0.23736 1.13266 0.85885 0.98708 0.92327 1.26045 0.96586 1.10203 0.39300 0.22572 0.30222 1.13270 0.85881 0.99089 0.92824 1.02965 1.11704 1.16679 0.31318 0.28128 0.32498 1.13270 0.85880 0.99079 0.92799 1.05134 1.19619 1.06546 0.24423 0.34884 0.33253 1.13269 0.85881 0.98929 0.92708 1.01927 1.35924 0.93859 0.30440 0.42079 0.20104 1.13267 0.85886 0.98760 0.92507 1.38048 0.93900 1.00536 0.42829 0.20262 0.30169 1.15954 0.83055 0.90275 0.55059 1.01414 0.98350 0.97153 0.20108 0.16318 0.13957 1.15959 0.83054 0.90262 0.56752 0.97723 1.00089 0.97082 0.22591 0.16158 0.11124 1.15960 0.83052 0.90196 0.57708 0.99628 0.97385 0.97386 0.13758 0.11241 0.23485 1.17441 0.81383 0.74564 0.49262 0.76302 0.87906 0.91226 0.02335 -0.01743 -0.02307 1.17457 0.81364 0.75631 0.52685 0.79810 0.75721 0.92665 0.00201 0.00159 -0.01610 1.17417 0.81426 0.72259 0.72504 0.95450 0.83659 0.94862 0.21623 0.12644 0.22105 1.17415 0.81425 0.72060 0.72354 0.95264 0.96732 0.82377 0.22418 0.23575 0.09648 1.17414 0.81429 0.72243 0.71842 0.97605 0.96034 0.81344 0.23419 0.21398 0.08993 0.50836 0.24588 0.50797 0.22228 0.51218 0.24273 0.50967 0.25229 0.50840 0.21157 0.50847 0.23885 0.50434 0.21767 0.50754 0.24837 0.50458 0.21545 -0.5505 3.5337 0.9551 3.7017 -96.7809 -86.8346 -76.8759 -5.0822 5.8186 -1.8999 -9.9505 -0.0041 9.9546 -5.0822 5.8186 -1.8999 2.7062 4.7522 4.3990 -4.9743 -2.4345 -8.9829 4.5719 -0.7074 3.1477 4.8194 -1395.1794 -854.4673 -520.6850 -15.2789 7.4301 -5.6916 10.1832 3.6430 -1.2983 -356.4950 -307.8354 -229.4366 -12.9256 8.4673 9.2586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.06999999999994 AuxInfo=1/0/N:12,13,14,10,11,7,8,9,1,2,3,5,4,6/E:(1,2)(7,8)(9,10)(11,12,13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:23O1O1O1O1O1O1NNNCCCCCHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;s7;s8s9s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272938 0.000000 3.772028 3.130045 0.000000 5.556435 5.485402 3.653577 0.000000 4.800551 3.550961 2.281554 2.979474 0.000000 5.148944 5.116966 4.675525 2.274287 3.520130 0.000000 1.283001 1.280011 3.156517 4.920747 3.716495 4.421255 0.000000 3.812000 3.029326 1.276304 2.795940 1.280088 3.511512 2.925616 0.000000 4.671369 4.628800 3.554103 1.278906 2.730462 1.278107 3.970807 2.481778 0.000000 2.484204 2.474626 3.391512 3.778808 3.158263 2.850245 1.611435 2.587128 2.632521 0.000000 3.184600 3.238958 2.443995 2.419737 2.450145 2.483711 2.512154 1.588384 1.588786 1.583498 0.000000 2.763346 3.649675 4.695141 4.430685 4.590178 3.065838 2.530584 3.967768 3.238638 1.542272 2.584732 0.000000 3.662342 2.737944 4.097814 4.310869 3.034417 3.014854 2.527878 3.090759 3.159615 1.539936 2.643001 2.552353 0.000000 3.138057 4.001038 2.737878 2.877691 3.676604 3.458897 3.069041 2.540352 2.497210 2.644093 1.529779 3.071334 4.022486 0.000000 2.961036 3.746455 5.446160 5.449088 5.265476 3.883950 2.776180 4.747229 4.214458 2.166543 3.533141 1.102871 2.711764 4.091170 0.000000 3.827920 4.545265 5.214073 4.102112 4.774505 2.384709 3.504426 4.316637 2.913289 2.171824 2.845868 1.101098 2.849773 3.398904 1.786140 0.000000 2.462399 3.990569 4.769491 4.693150 5.134679 3.718306 2.729381 4.280384 3.663199 2.209343 2.848453 1.099264 3.515695 2.747973 1.779029 1.802906 0.000000 3.717871 2.815120 4.907198 5.380403 4.026644 3.913953 2.705498 4.042090 4.189905 2.161076 3.567710 2.761674 1.102838 4.799707 2.460893 3.197192 3.729563 0.000000 4.065299 2.544012 3.692276 4.392094 2.373403 3.545082 2.798661 2.729016 3.445326 2.213080 2.890864 3.525052 1.098267 4.341611 3.736304 3.857936 4.384685 1.783207 0.000000 4.541463 3.823070 4.730780 4.047947 3.311276 2.351606 3.500969 3.564840 2.888156 2.168179 2.955951 2.790522 1.100390 4.361289 3.024379 2.643867 3.836023 1.788706 1.791499 0.000000 2.431618 3.591547 2.656174 3.903035 4.113733 4.394791 2.678482 2.861065 3.480551 2.867192 2.175791 3.313710 4.316546 1.099540 4.168300 3.930330 2.811513 4.931060 4.585455 4.881020 0.000000 3.463647 4.698447 3.832999 3.187586 4.524142 3.369545 3.588299 3.502884 2.710820 2.945334 2.168597 2.797036 4.361782 1.102221 3.844594 2.936634 2.276497 5.051853 4.904724 4.540824 1.789857 0.000000 4.105957 4.753118 2.698765 2.558705 3.755051 3.848562 3.992556 2.683525 2.703826 3.575054 2.163627 4.110831 4.803303 1.100371 5.156365 4.298297 3.810965 5.683761 4.962682 5.057675 1.792533 1.790564 0.000000 0.9595873 0.6663735 0.5672402 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= 156 156 156 156 156 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 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= 5253 NPrTT= 27349 LenC2= 4986 LenP2D= 17482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.57D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -809.573841424928 -809.758129570167 -0.184288145239 -810.101634040112 -0.343504469944 -808.253785658965 1.847848381147 -810.126475064919 -1.872689405955 -810.279897352443 -0.153422287524 -810.287492215903 -0.007594863460 -810.290885823378 -0.003393607475 -810.291841324418 -0.000955501039 -810.291977032851 -0.000135708433 -810.291995867695 -0.000018834844 -810.291998523103 -0.000002655408 -810.292177819813 -0.000179296709 -810.292176970121 0.000000849692 -810.292177958884 -0.000000988764 -810.292178112884 -0.000000154000 -810.292178178960 -0.000000066076 -810.292178179781 -0.000000000821 -810.292178180764 -0.000000000982 -810.292178180812 -0.000000000049 -810.292178180811 0.000000000001 -810.292178180842 -0.000000000031 -810.292178181 22 8.081599811187e+02 -4.019005147834e+03 1.340977342211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16566041e-01 1.39027110e+00 3.75781070e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.041923649 0.018589499 0.056501275 -0.025681507 -0.058087091 -0.031751916 -0.024507530 -0.032877568 0.035287290 0.035176673 -0.032752206 0.020499226 0.028758287 0.000241417 -0.048881895 -0.003832499 0.049453509 -0.029463284 0.028351991 0.008255089 -0.001010681 0.001503403 0.017613943 0.008486343 -0.021836977 -0.009068194 -0.001679046 0.017154310 0.026501594 -0.033736918 -0.010450898 0.002563826 0.027771240 0.010320338 0.011841626 0.009649359 0.008662257 0.002780921 -0.016015229 -0.002198330 -0.001407528 0.003974277 -0.004508215 -0.005805008 -0.000840909 0.006555093 -0.002644019 -0.003431861 -0.001825569 -0.000151527 0.004202879 -0.004171882 0.002722697 0.003582805 0.000423378 -0.004376836 0.003712188 0.005338307 0.003551652 0.002196803 -0.005316668 -0.000972628 -0.003169146 -0.000539178 0.006001894 -0.001442238 0.004548867 -0.001975061 -0.004440562 0.058087091 0.020308684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -810.318720179543 -810.319268924366 -0.000548744823 -810.319271134895 -0.000002210529 -810.319256857863 0.000014277032 -810.319273509158 -0.000016651295 -810.319409271817 -0.000135762660 -810.319409389106 -0.000000117289 -810.319408889762 0.000000499344 -810.319409470807 -0.000000581044 -810.319409490251 -0.000000019444 -810.319409491587 -0.000000001336 -810.319409491755 -0.000000000169 -810.319409491968 -0.000000000213 -810.319409491985 -0.000000000017 -810.319409492 14 8.070708421952e+02 -3.978405808443e+03 1.321623972016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852193 -18.850655 -18.846938 -18.844631 -18.836846 -18.836141 -14.255067 -14.247851 -14.234940 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13277 0.85880 0.99250 0.93604 1.14990 1.20344 0.93177 0.35924 0.38888 0.23300 1.13278 0.85877 0.99523 0.93638 1.21695 0.96130 1.10201 0.39203 0.25488 0.31258 1.13279 0.85875 0.99721 0.93567 1.02182 1.13615 1.11918 0.33268 0.30413 0.31068 1.13279 0.85875 0.99640 0.93788 1.07402 1.13531 1.06809 0.27109 0.33956 0.34107 1.13279 0.85875 0.99549 0.93555 1.00996 1.35898 0.91026 0.32301 0.43210 0.20459 1.13277 0.85879 0.99364 0.93504 1.37273 0.92863 0.98537 0.43818 0.23248 0.29657 1.15978 0.83048 0.90662 0.62160 0.97896 0.95715 0.93887 0.22100 0.18291 0.11127 1.15973 0.83048 0.90270 0.61497 0.95816 0.98412 0.94816 0.25205 0.16631 0.09022 1.15974 0.83048 0.90279 0.62227 0.98113 0.95204 0.95291 0.14803 0.13137 0.21789 1.17458 0.81377 0.74577 0.53864 0.72944 0.84852 0.91055 0.04715 -0.00844 -0.03055 1.17469 0.81360 0.75832 0.54397 0.77703 0.73418 0.92761 0.00557 0.01061 -0.02827 1.17418 0.81428 0.72253 0.73207 0.95078 0.83740 0.94506 0.21852 0.11736 0.20808 1.17417 0.81427 0.72196 0.72821 0.95151 0.96689 0.81892 0.20416 0.22768 0.09414 1.17415 0.81428 0.72351 0.72579 0.97602 0.95623 0.81374 0.22911 0.20516 0.08408 0.50726 0.25087 0.50350 0.24040 0.50818 0.23153 0.50739 0.26106 0.50554 0.22032 0.50342 0.24202 0.50102 0.21995 0.50529 0.25298 0.50318 0.22201 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 O O O O O N N N C C C C C H H H H H H H H H -0.186327 -0.162904 -0.149044 -0.154951 -0.161486 -0.174199 0.091347 0.093105 0.101354 0.230570 0.282714 -0.720272 -0.701914 -0.702067 0.241866 0.256106 0.260286 0.231546 0.274135 0.254559 0.279034 0.241732 0.274811 0.00000 -2.10029324e-01 1.61499680e+00 3.60425702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5338 4.1049 0.9161 4.2396 -96.8140 -86.4903 -78.3975 -5.2171 5.6931 -0.8165 -9.5801 0.7437 8.8364 -5.2171 5.6931 -0.8165 5.4140 13.9839 4.9164 -3.8504 2.9348 -6.3416 5.5954 3.4262 3.7953 5.3423 -1426.6492 -869.9978 -561.4253 -31.5844 21.5480 -9.9980 24.9660 13.0985 12.5437 -361.9206 -321.0619 -240.0597 -4.1827 11.3804 0.8939 0 -810.3194095 6.448E-9 8.977E-5 -7.1225591,0.5528878,6.5696713,-3.8787881,4.2326605,-0.6070764 C01 [X(C5H9N3O6)] -0.2100293 1.6149968 0.3604257 @ -0.000097399 0.000041324 0.000211475 0.000012675 0.000047212 0.000095049 -0.000033139 -0.000029162 0.000077835 0.000021285 -0.000029471 0.000014012 -0.000010982 0.000073063 0.000047584 0.000030141 0.000009612 -0.000019653 0.000111436 -0.000059357 -0.000374533 -0.000016123 -0.000012735 -0.000123374 0.000047832 0.000041327 0.000013854 -0.000322301 -0.000216159 -0.000005041 0.000199857 0.000003969 0.000068338 0.000018222 0.000111035 -0.000018458 0.000152193 0.000028542 0.000146020 -0.000073256 -0.000008316 -0.000086209 0.000020975 0.000012706 -0.000040715 -0.000038882 0.000028652 -0.000024264 -0.000002508 -0.000041265 0.000042112 -0.000027008 0.000030630 -0.000026703 0.000007415 -0.000071113 -0.000012921 -0.000028899 -0.000031022 -0.000054586 0.000017089 0.000031742 0.000028796 -0.000025240 0.000038022 0.000029054 0.000036618 0.000000766 0.000012329 198.06999999999994 AuxInfo=1/0/N:12,13,14,10,11,7,8,9,1,2,3,5,4,6/E:(1,2)(7,8)(9,10)(11,12,13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:23O1O1O1O1O1O1NNNCCCCCHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;s7;s8s9s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138453 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H9N3O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.06999999999994 0 1 AuxInfo=1/0/N:12,13,14,10,11,7,8,9,1,2,3,5,4,6/E:(1,2)(7,8)(9,10)(11,12,13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:23O1O1O1O1O1O1NNNCCCCCHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;s7;s8s9s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14293.inp" -scrdir="/scratch/" chk=000138453-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 000138453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 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| 0.000517 0.000133 0.048538 0.013860 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.923744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.3915578869 158 372 158 54 54 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 0 198.06999999999994 AuxInfo=1/0/N:12,13,14,10,11,7,8,9,1,2,3,5,4,6/E:(1,2)(7,8)(9,10)(11,12,13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:23O1O1O1O1O1O1NNNCCCCCHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;s7;s8s9s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272938 0.000000 3.772028 3.130045 0.000000 5.556436 5.485402 3.653577 0.000000 4.800551 3.550961 2.281555 2.979475 0.000000 5.148944 5.116966 4.675525 2.274286 3.520131 0.000000 1.283001 1.280011 3.156516 4.920747 3.716496 4.421255 0.000000 3.812000 3.029326 1.276304 2.795940 1.280088 3.511511 2.925616 0.000000 4.671370 4.628801 3.554103 1.278906 2.730463 1.278108 3.970807 2.481778 0.000000 2.484203 2.474625 3.391511 3.778808 3.158264 2.850245 1.611435 2.587128 2.632521 0.000000 3.184600 3.238958 2.443995 2.419738 2.450145 2.483711 2.512154 1.588384 1.588786 1.583498 0.000000 2.763346 3.649675 4.695140 4.430685 4.590179 3.065839 2.530584 3.967769 3.238638 1.542273 2.584732 0.000000 3.662342 2.737944 4.097814 4.310869 3.034418 3.014854 2.527878 3.090759 3.159615 1.539937 2.643000 2.552354 0.000000 3.138057 4.001038 2.737878 2.877691 3.676605 3.458897 3.069041 2.540352 2.497210 2.644092 1.529779 3.071333 4.022485 0.000000 2.961036 3.746455 5.446159 5.449088 5.265476 3.883951 2.776180 4.747228 4.214458 2.166543 3.533141 1.102871 2.711763 4.091170 0.000000 3.827920 4.545265 5.214073 4.102111 4.774505 2.384709 3.504426 4.316637 2.913288 2.171824 2.845868 1.101098 2.849773 3.398903 1.786140 0.000000 2.462399 3.990570 4.769491 4.693150 5.134680 3.718307 2.729381 4.280384 3.663198 2.209344 2.848453 1.099264 3.515695 2.747972 1.779030 1.802906 0.000000 3.717871 2.815121 4.907199 5.380404 4.026645 3.913953 2.705499 4.042090 4.189906 2.161077 3.567710 2.761675 1.102839 4.799707 2.460893 3.197192 3.729563 0.000000 4.065299 2.544012 3.692277 4.392094 2.373404 3.545082 2.798662 2.729016 3.445326 2.213080 2.890865 3.525053 1.098267 4.341611 3.736303 3.857936 4.384685 1.783207 0.000000 4.541463 3.823070 4.730780 4.047947 3.311277 2.351606 3.500969 3.564840 2.888157 2.168179 2.955951 2.790523 1.100390 4.361288 3.024378 2.643867 3.836023 1.788706 1.791499 0.000000 2.431618 3.591546 2.656174 3.903035 4.113733 4.394791 2.678482 2.861065 3.480551 2.867191 2.175791 3.313709 4.316545 1.099540 4.168299 3.930329 2.811513 4.931060 4.585455 4.881020 0.000000 3.463647 4.698447 3.832998 3.187586 4.524143 3.369546 3.588299 3.502884 2.710820 2.945334 2.168597 2.797036 4.361782 1.102220 3.844595 2.936634 2.276497 5.051853 4.904724 4.540824 1.789856 0.000000 4.105957 4.753118 2.698765 2.558706 3.755051 3.848562 3.992556 2.683525 2.703826 3.575054 2.163628 4.110831 4.803303 1.100371 5.156365 4.298297 3.810965 5.683761 4.962683 5.057675 1.792533 1.790564 0.000000 C5H9N3O6 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 0 198.06999999999994 AuxInfo=1/0/N:12,13,14,10,11,7,8,9,1,2,3,5,4,6/E:(1,2)(7,8)(9,10)(11,12,13,14)/CRV:9.1,10.1,11.1,12.1,13.1,14.1/rA:23O1O1O1O1O1O1NNNCCCCCHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;s7;s8s9s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9595873 0.6663734 0.5672401 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= 5253 NPrTT= 27349 LenC2= 4986 LenP2D= 17482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.57D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -809.545456936292 -809.698077963449 -0.152621027157 -810.043010026118 -0.344932062669 -806.923962056484 3.119047969633 -809.992619421953 -3.068657365469 -810.188167084687 -0.195547662734 -810.113552738920 0.074614345766 -810.102991747641 0.010560991279 -810.315407028069 -0.212415280428 -810.316844378471 -0.001437350402 -810.318903763109 -0.002059384638 -810.319037428950 -0.000133665841 -810.319213843598 -0.000176414648 -810.319224796393 -0.000010952796 -810.319368766492 -0.000143970098 -810.319362194097 0.000006572395 -810.319369010913 -0.000006816816 -810.319369423164 -0.000000412252 -810.319369483314 -0.000000060149 -810.319369492761 -0.000000009447 -810.319369496229 -0.000000003467 -810.319369496856 -0.000000000627 -810.319369496913 -0.000000000058 -810.319369496883 0.000000000030 -810.319369496899 -0.000000000015 -810.319369497 25 8.070710936032e+02 -3.978405824998e+03 1.321623804011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912321. 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= 12561 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= 7.80D-15 1.39D-09 XBig12= 2.76D+02 9.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.80D-15 1.39D-09 XBig12= 5.72D+02 6.03D+00. 69 vectors produced by pass 2 Test12= 7.80D-15 1.39D-09 XBig12= 1.08D+00 1.42D-01. 69 vectors produced by pass 3 Test12= 7.80D-15 1.39D-09 XBig12= 7.31D-04 2.19D-03. 53 vectors produced by pass 4 Test12= 7.80D-15 1.39D-09 XBig12= 1.20D-07 3.04D-05. 8 vectors produced by pass 5 Test12= 7.80D-15 1.39D-09 XBig12= 1.12D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.39D-09 XBig12= 2.80D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.946 1.767 101.442 4.265 3.023 98.190 195.054 2.720 246.005 34.085 22.176 266.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1063.900S 2017-07-12T15:15:53.000+02:00 -18.85220 -18.85065 -18.84693 -18.84464 -18.83685 -18.83615 -14.25507 -14.24785 -14.23495 -10.06818 -10.02968 -9.94435 -9.93253 -9.92315 -1.16633 -1.15287 -1.14411 -1.01074 -1.00497 -0.99225 -0.85193 -0.77569 -0.69075 -0.67693 -0.66085 -0.65262 -0.58615 -0.54805 -0.53566 -0.52145 -0.50892 -0.49365 -0.48909 -0.48257 -0.47842 -0.47396 -0.46007 -0.43394 -0.40946 -0.40484 -0.39648 -0.39112 -0.38097 -0.36411 -0.35509 -0.31734 -0.30859 -0.30358 -0.30116 -0.29354 -0.28384 -0.28018 -0.27820 -0.27004 -0.17289 -0.16563 -0.15787 -0.04361 -0.00957 0.01922 0.05677 0.06483 0.07783 0.08412 0.08665 0.10336 0.10521 0.11243 0.12151 0.12653 0.15117 0.15229 0.15951 0.17225 0.18474 0.19289 0.20439 0.20874 0.21404 0.22716 0.23535 0.24488 0.27517 0.30300 0.30783 0.31650 0.32033 0.32534 0.33919 0.37271 0.38237 0.39709 0.45604 0.46897 0.47399 0.48374 0.49506 0.50126 0.51376 0.53000 0.54790 0.55788 0.58524 0.59678 0.60316 0.60792 0.62833 0.66991 0.69090 0.70294 0.71450 0.72277 0.74715 0.76447 0.78992 0.79156 0.79856 0.80359 0.83089 0.84911 0.89350 0.91909 0.92625 0.96997 1.03892 1.04136 1.08770 1.09942 1.10007 1.13141 1.15354 1.17471 1.19057 1.20600 1.26913 1.29308 1.33359 1.36154 1.54383 1.59162 1.61904 1.70043 1.71078 1.75342 22.39705 22.56358 22.58297 22.60191 22.61284 31.21210 31.24927 31.28655 41.40050 41.42661 41.43181 41.49941 41.51257 41.53030 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 O O O O O N N N C C C C C H H H H H H H H H -0.186288 -0.162875 -0.149048 -0.154958 -0.161473 -0.174151 0.091225 0.092986 0.101205 0.230862 0.283028 -0.720425 -0.701914 -0.702088 0.241851 0.256082 0.260239 0.231556 0.274137 0.254557 0.279013 0.241695 0.274785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O N N N C C C C C -0.186288 -0.162875 -0.149048 -0.154958 -0.161473 -0.174151 0.091225 0.092986 0.101205 0.230862 0.283028 0.037747 0.058336 0.093404 0.00000 1.89658630e-01 -1.56521435e+00 5.44260668e-01 9.89456798e+01 1.76703617e+00 1.01441589e+02 4.26467733e+00 3.02289734e+00 9.81903147e+01 -20.4379 -11.5219 -8.8221 -0.0008 -0.0005 0.0001 27.5934 46.6648 87.4957 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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