Gaussian 09 GINC-KIMIK2064 CBGUSER 000280306 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:15,13,14,10,12,8,9,11,16,7,5,6,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24OO1O1O1NNC3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s8s9;s6s7;s9;s8;s11;s13s14;s1s2s12;s5;s10;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27639.inp" -scrdir="/scratch/" chk=000280306.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000280306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R23 R24 R25 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 16 24 16 6 6 7 9 17 11 8 11 10 13 10 12 18 14 16 19 20 15 21 15 22 23 1.3716 0.9985 1.2078 1.2196 1.2263 1.3921 1.4184 1.0238 1.4623 1.446 1.4137 1.4408 1.3987 1.3844 1.4856 1.0717 1.3998 1.5026 1.1207 1.12 1.3945 1.0907 1.4049 1.0966 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 16 7 7 9 3 3 4 5 5 8 7 7 10 5 5 10 8 8 9 6 6 7 9 9 9 16 16 19 8 8 15 11 11 15 13 13 14 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 9 17 17 4 11 11 8 11 11 10 13 13 10 12 12 9 18 18 7 14 14 16 19 20 19 20 20 15 21 21 15 22 22 14 23 23 2 12 12 112.7902 107.9843 125.5194 126.2952 124.3393 118.2899 117.3707 108.1033 131.322 120.573 106.6375 119.5538 133.8087 109.7042 121.9088 128.3443 107.5665 124.983 127.4505 121.1017 120.7027 118.1955 113.53 109.8909 110.0775 108.5201 110.0128 104.4018 119.1535 120.0522 120.7942 121.0008 118.9881 120.0111 121.5233 119.6884 118.7883 120.6595 109.5499 129.7743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 24 24 9 9 17 17 7 7 17 17 3 3 4 4 5 5 11 11 5 5 8 8 7 7 13 13 7 7 10 10 5 5 12 12 5 5 5 10 10 10 6 6 7 7 9 9 19 19 20 20 8 8 21 21 11 11 22 22 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 2 12 8 11 8 11 10 12 10 12 7 14 7 14 10 13 10 13 6 14 6 14 9 18 9 18 15 21 15 21 8 18 8 18 16 19 20 16 19 20 15 22 15 22 1 2 1 2 1 2 14 23 14 23 13 23 13 23 0.2239 178.891 -0.6558 179.8298 -175.7594 4.7261 0.5927 178.4033 175.6481 -6.5414 -179.4737 0.6698 0.6376 -179.219 0.4833 -179.5722 -179.9402 0.0043 -0.3293 179.5308 -179.7933 0.0668 -0.1202 179.8267 179.9467 -0.1063 -0.0647 179.9711 179.8616 -0.1026 -0.2828 179.772 -177.9129 2.1418 37.146 -84.5876 160.965 -145.4824 92.7839 -21.6635 179.7821 -0.1987 -0.0785 179.9406 145.6858 -35.806 -91.8198 86.6884 21.8316 -159.6602 0.0545 -179.9312 -179.9816 0.0328 0.0187 -179.9955 179.9994 -0.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5714 LenP2D= 19503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.64D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00670 0.00875 0.00937 0.01476 0.01597 0.01629 0.01701 0.01748 0.01800 0.01909 0.01994 0.02042 0.02055 0.02064 0.02094 0.02101 0.02135 0.04007 0.05060 0.06486 0.09907 0.10357 0.13673 0.15278 0.15753 0.15928 0.16000 0.16001 0.16004 0.20721 0.22161 0.22937 0.23131 0.23823 0.24387 0.24516 0.24983 0.25000 0.25111 0.26477 0.28401 0.30512 0.31526 0.31666 0.32996 0.34060 0.34717 0.34746 0.34811 0.37029 0.37095 0.39768 0.41525 0.42866 0.43199 0.43777 0.44235 0.45137 0.45924 0.46736 0.47722 0.48017 0.50523 0.64440 0.93365 0.99630 RFO step: Lambda=-2.24149349D-06. 1 2 3 0.00213054 0.00000444 0.00000000 0.00000230 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 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 D55 D56 D57 D58 2.63383 1.88349 2.36558 2.44088 2.46563 2.61397 2.65710 1.93818 2.76161 2.73218 2.67926 2.73540 2.67442 2.63605 2.84696 2.05665 2.66958 2.87577 2.10098 2.08072 2.67229 2.06978 2.67470 2.06597 2.06816 1.91319 1.90824 2.17089 2.19906 2.15194 2.08267 2.04858 1.88026 2.30496 2.09796 1.86006 2.08549 2.33762 1.90328 2.13185 2.24669 1.87289 2.21254 2.19775 2.10700 2.08875 2.08743 1.99907 1.92376 1.92551 1.84608 1.90756 1.85500 2.08455 2.10091 2.09772 2.09549 2.06653 2.12117 2.11544 2.09007 2.07767 2.13592 1.93952 2.20695 -0.01353 3.08773 -0.00955 3.13086 -3.04927 0.09114 0.00676 3.09685 3.04443 -0.14867 3.12888 -0.00957 -0.01234 3.13240 0.00867 -3.13843 -3.13191 0.00418 -0.00084 3.13761 3.13944 -0.00529 -0.00458 3.14113 -3.13952 0.00619 -0.00087 -3.14080 3.13340 -0.00653 -0.00114 3.13639 -3.08683 0.05070 0.62475 -1.45426 2.78565 -2.57926 1.62492 -0.41837 3.14159 0.00035 0.00311 -3.13813 2.60555 -0.57839 -1.55551 1.54373 0.43510 -2.74884 -0.00132 3.14133 3.13862 -0.00192 0.00021 3.14076 3.14144 -0.00120 0.00008 -0.00014 -0.00029 -0.00051 -0.00020 -0.00001 0.00004 -0.00006 -0.00006 -0.00006 0.00009 0.00004 0.00008 0.00001 0.00021 0.00015 0.00025 0.00010 -0.00008 -0.00011 0.00025 0.00006 -0.00003 0.00002 0.00002 0.00013 0.00001 -0.00002 0.00001 0.00000 0.00011 -0.00011 0.00005 -0.00024 0.00018 -0.00005 0.00000 0.00005 -0.00006 0.00006 0.00000 0.00006 -0.00010 0.00004 0.00000 0.00022 -0.00022 0.00026 -0.00005 -0.00007 -0.00003 -0.00008 -0.00006 -0.00006 0.00002 0.00004 0.00012 -0.00004 -0.00008 -0.00003 0.00003 -0.00001 0.00015 -0.00012 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00000 0.00006 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00011 0.00003 -0.00001 -0.00012 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00009 0.00010 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00008 -0.00019 -0.00022 0.00003 0.00002 -0.00003 0.00029 0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00003 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00012 0.00010 -0.00002 -0.00006 0.00008 0.00009 -0.00002 -0.00007 -0.00019 0.00000 0.00009 0.00006 0.00009 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00002 -0.00007 -0.00001 0.00003 -0.00002 0.00017 -0.00005 -0.00009 -0.00027 0.00014 0.00001 0.00003 -0.00018 -0.00015 -0.00010 0.00008 0.00009 0.00027 -0.00004 -0.00007 -0.00019 -0.00022 0.00008 0.00007 0.00005 0.00005 -0.00013 -0.00010 -0.00010 -0.00007 -0.00013 -0.00007 -0.00013 -0.00006 0.00001 -0.00002 0.00000 -0.00003 0.00014 0.00008 -0.00005 -0.00011 -0.00017 -0.00013 -0.00012 0.00004 0.00009 0.00009 0.00006 0.00003 0.00003 0.00000 -0.00010 0.00034 -0.00018 0.00026 -0.00016 0.00028 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00006 0.00002 -0.00004 -0.00029 -0.00047 -0.00075 -0.00033 -0.00001 0.00016 -0.00015 -0.00062 -0.00012 0.00028 0.00005 0.00004 -0.00006 0.00039 0.00031 0.00060 0.00006 -0.00021 -0.00021 0.00047 0.00014 -0.00020 0.00007 0.00005 0.00108 -0.00006 -0.00012 0.00015 -0.00026 0.00049 -0.00023 0.00020 -0.00100 0.00080 -0.00019 0.00000 0.00020 -0.00015 0.00019 -0.00005 0.00022 -0.00062 0.00041 0.00024 0.00095 -0.00119 0.00124 0.00006 -0.00034 0.00066 -0.00016 -0.00165 -0.00028 0.00006 0.00022 0.00072 -0.00025 -0.00048 -0.00006 0.00012 -0.00006 0.00055 -0.00055 -0.00001 -0.00043 -0.00064 0.00160 0.00023 0.00187 0.00050 0.00051 0.00037 0.00021 0.00007 0.00168 0.00112 0.00119 0.00063 -0.00301 -0.00140 -0.00183 -0.00023 0.00125 0.00181 -0.00026 0.00031 0.00330 0.00126 0.00136 -0.00068 0.00015 -0.00081 0.00228 0.00133 -0.00239 -0.00037 -0.00225 -0.00023 -0.00338 -0.00511 -0.00292 -0.00354 -0.00528 -0.00309 0.00026 0.00030 -0.00030 -0.00026 0.00464 0.00444 0.00595 0.00574 0.00430 0.00409 -0.00014 -0.00036 0.00081 0.00059 0.00022 0.00043 0.00018 0.00039 0.00001 -0.00032 -0.00055 -0.00094 -0.00055 0.00002 0.00018 -0.00018 -0.00033 -0.00011 0.00032 0.00007 0.00006 -0.00009 0.00035 0.00034 0.00059 0.00003 -0.00022 -0.00023 0.00048 0.00015 -0.00018 0.00007 0.00005 0.00113 -0.00006 -0.00011 0.00017 -0.00025 0.00043 -0.00018 0.00017 -0.00101 0.00084 -0.00016 -0.00001 0.00018 -0.00012 0.00008 0.00004 0.00019 -0.00068 0.00049 0.00033 0.00093 -0.00126 0.00106 0.00006 -0.00025 0.00072 -0.00007 -0.00169 -0.00029 0.00005 0.00024 0.00078 -0.00022 -0.00055 -0.00006 0.00014 -0.00008 0.00072 -0.00060 -0.00011 -0.00071 -0.00050 0.00161 0.00027 0.00169 0.00035 0.00041 0.00045 0.00030 0.00034 0.00164 0.00106 0.00100 0.00041 -0.00293 -0.00133 -0.00178 -0.00018 0.00112 0.00171 -0.00036 0.00023 0.00316 0.00119 0.00123 -0.00075 0.00015 -0.00083 0.00228 0.00130 -0.00225 -0.00030 -0.00229 -0.00034 -0.00355 -0.00524 -0.00305 -0.00350 -0.00519 -0.00300 0.00032 0.00032 -0.00026 -0.00026 0.00454 0.00477 0.00577 0.00601 0.00414 0.00438 -0.00019 -0.00037 0.00080 0.00062 0.00024 0.00042 0.00024 0.00041 2.63384 1.88317 2.36503 2.43994 2.46508 2.61399 2.65728 1.93800 2.76128 2.73207 2.67959 2.73546 2.67447 2.63596 2.84730 2.05699 2.67018 2.87579 2.10076 2.08049 2.67278 2.06993 2.67452 2.06604 2.06821 1.91432 1.90817 2.17078 2.19923 2.15169 2.08310 2.04840 1.88043 2.30395 2.09880 1.85990 2.08548 2.33780 1.90317 2.13192 2.24674 1.87308 2.21186 2.19824 2.10733 2.08968 2.08617 2.00013 1.92382 1.92526 1.84680 1.90748 1.85331 2.08426 2.10096 2.09796 2.09626 2.06630 2.12062 2.11538 2.09022 2.07759 2.13664 1.93891 2.20684 -0.01423 3.08723 -0.00794 3.13113 -3.04757 0.09149 0.00717 3.09730 3.04473 -0.14833 3.13053 -0.00851 -0.01134 3.13281 0.00574 -3.13976 -3.13369 0.00401 0.00028 3.13932 3.13909 -0.00506 -0.00141 -3.14086 -3.13829 0.00544 -0.00071 3.14155 3.13569 -0.00524 -0.00339 3.13609 -3.08912 0.05036 0.62120 -1.45949 2.78260 -2.58276 1.61972 -0.42137 -3.14127 0.00068 0.00284 -3.13839 2.61009 -0.57362 -1.54974 1.54974 0.43924 -2.74446 -0.00151 3.14096 3.13942 -0.00130 0.00045 3.14118 -3.14151 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000097 0.008596 0.002130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344798e-06 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 R23 R24 R25 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 16 24 16 6 6 7 9 17 11 8 11 10 13 10 12 18 14 16 19 20 15 21 15 22 23 1.3938 0.9967 1.2518 1.2917 1.3048 1.3833 1.4061 1.0256 1.4614 1.4458 1.4178 1.4475 1.4152 1.3949 1.5065 1.0883 1.4127 1.5218 1.1118 1.1011 1.4141 1.0953 1.4154 1.0933 1.0944 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 A40 16 7 7 9 3 3 4 5 5 8 7 7 10 5 5 10 8 8 9 6 6 7 9 9 9 16 16 19 8 8 15 11 11 15 13 13 14 1 1 2 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 9 17 17 4 11 11 8 11 11 10 13 13 10 12 12 9 18 18 7 14 14 16 19 20 19 20 20 15 21 21 15 22 22 14 23 23 2 12 12 109.6177 109.3339 124.3829 125.9967 123.2969 119.3281 117.375 107.731 132.0646 120.2043 106.5736 119.4898 133.9356 109.0502 122.1457 128.7261 107.3085 126.7694 125.9217 120.7224 119.6765 119.6008 114.5385 110.2234 110.3235 105.7723 109.2949 106.2839 119.436 120.3732 120.1908 120.0626 118.4032 121.5341 121.2058 119.7522 119.042 122.3792 111.1262 126.449 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 D54 D55 D56 D57 24 24 9 9 17 17 7 7 17 17 3 3 4 4 5 5 11 11 5 5 8 8 7 7 13 13 7 7 10 10 5 5 12 12 5 5 5 10 10 10 6 6 7 7 9 9 19 19 20 20 8 8 21 21 11 11 22 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 16 16 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 2 12 8 11 8 11 10 12 10 12 7 14 7 14 10 13 10 13 6 14 6 14 9 18 9 18 15 21 15 21 8 18 8 18 16 19 20 16 19 20 15 22 15 22 1 2 1 2 1 2 14 23 14 23 13 23 13 -0.7751 176.9139 -0.5471 179.3849 -174.71 5.222 0.3875 177.4365 174.4329 -8.5182 179.2717 -0.5481 -0.707 179.4732 0.4966 -179.8187 -179.4451 0.2397 -0.0482 179.7718 179.8769 -0.3031 -0.2622 -180.0264 -179.8811 0.3546 -0.0497 180.0453 179.5307 -0.3743 -0.0651 179.7017 -176.8621 2.9047 35.7957 -83.3229 159.6057 -147.7806 93.1008 -23.9706 -180.0 0.0203 0.1781 -179.8016 149.287 -33.1394 -89.1242 88.4494 24.9294 -157.497 -0.0756 179.9847 179.8296 -0.11 0.0122 179.9523 -180.0088 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,12,8,9,11,16,7,5,6,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24OO1O1O1NNC3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s8s9;s6s7;s9;s8;s11;s13s14;s1s2s12;s5;s10;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.242699 0.000000 8.205586 6.193081 0.000000 6.230468 4.123897 2.162977 0.000000 4.273935 2.844134 4.308836 2.748692 0.000000 7.025194 5.060428 1.219582 1.226299 3.095141 0.000000 5.544231 4.173290 3.590857 2.759051 1.392099 2.504501 0.000000 5.782950 4.930621 4.789194 4.203675 2.297789 3.830368 1.445997 0.000000 3.599994 2.982242 5.653229 4.165044 1.418367 4.457300 2.273542 2.279541 0.000000 4.691852 4.321517 5.903423 4.859878 2.291819 4.810167 2.315091 1.440752 1.384401 0.000000 6.748493 5.107155 2.305689 2.300230 2.556413 1.462320 1.413667 2.483712 3.667206 3.659393 0.000000 2.349093 2.457406 6.830613 5.063193 2.538923 5.611653 3.690070 3.735656 1.485563 2.583651 5.034542 0.000000 7.126919 6.293569 5.006089 5.006645 3.612249 4.317231 2.458177 1.398746 3.662868 2.611967 2.854957 5.091963 0.000000 7.909986 6.420864 2.758111 3.573208 3.762972 2.487581 2.414082 2.810550 4.627041 4.222239 1.399790 6.083544 2.442729 0.000000 8.066505 6.915065 4.162146 4.740838 4.162405 3.781000 2.791602 2.408663 4.620117 3.815118 2.441046 6.101724 1.394526 1.404851 0.000000 1.371578 1.207848 6.889830 4.913430 2.956566 5.698542 4.281222 4.693068 2.499388 3.769705 5.450040 1.502579 6.075622 6.658877 6.915086 0.000000 4.134020 2.271397 4.163040 2.231949 1.023850 2.964715 2.154611 3.286822 2.186155 3.275753 2.930304 2.845644 4.545906 4.285149 4.925792 2.775642 0.000000 4.966330 5.039839 6.918266 5.931532 3.331741 5.853723 3.349662 2.234872 2.206648 1.071656 4.640649 2.974562 3.026306 5.030177 4.378210 4.286784 4.284127 0.000000 2.873682 2.966621 7.173910 5.375317 3.027772 5.970202 4.166187 4.240202 2.143785 3.135330 5.457694 1.120722 5.561256 6.513156 6.550873 2.140922 3.246745 3.460653 0.000000 2.398150 3.296936 7.734062 6.067272 3.437193 6.524431 4.402623 4.118480 2.145648 2.758540 5.798072 1.120048 5.361909 6.708783 6.522503 2.159668 3.872679 2.743185 1.770577 0.000000 7.565074 7.012498 6.073355 6.078206 4.459651 5.407821 3.451688 2.161935 4.215763 2.943853 3.945578 5.526927 1.090652 3.431897 2.165995 6.638927 5.444027 2.964814 5.980461 5.594338 0.000000 8.853035 7.231102 2.450703 3.908632 4.690178 2.694407 3.408539 3.907000 5.664465 5.316932 2.156310 7.098469 3.430420 1.096575 2.171894 7.581583 5.071877 6.123332 7.506824 7.765993 4.329977 0.000000 9.101190 7.996264 4.806349 5.690588 5.251603 4.640060 3.881555 3.397893 5.655082 4.742869 3.416435 7.127639 2.153859 2.153410 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 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 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85942 0.95284 0.87399 1.06644 1.19673 1.20028 0.27130 0.41744 0.43671 1.13245 0.85923 0.97351 0.83382 1.24157 1.08723 1.08459 0.39700 0.24211 0.36114 1.13259 0.85894 0.98127 0.90706 0.97741 1.32788 1.04673 0.20316 0.40226 0.34703 1.13257 0.85898 0.97679 0.91170 1.06912 1.21936 1.07040 0.26052 0.34945 0.37103 1.15916 0.83106 0.82811 0.75987 0.96171 1.02661 1.12209 0.13381 0.21756 0.42672 1.15948 0.83053 0.90043 0.55634 0.96918 1.02951 0.98861 0.05332 0.19381 0.28623 1.17428 0.81388 0.75724 0.32644 0.86304 0.91147 0.83130 -0.00304 0.08160 0.18782 1.17431 0.81395 0.75665 0.38523 0.92544 0.89657 0.81107 -0.11663 -0.20705 0.20994 1.17437 0.81413 0.76091 0.29419 0.86790 0.87122 0.83140 -0.15587 -0.10778 0.19651 1.17423 0.81410 0.73795 0.56965 0.89445 0.93512 0.83910 0.12291 0.20981 0.26557 1.17427 0.81389 0.75882 0.34980 0.94219 0.79162 0.88268 -0.16198 -0.04229 0.21568 1.17414 0.81418 0.72099 0.70123 0.90504 0.90567 0.91909 0.12345 0.18857 0.18484 1.17436 0.81401 0.75411 0.55811 0.91967 0.94983 0.75511 0.10923 0.18516 0.22821 1.17435 0.81404 0.75272 0.57305 0.94071 0.92246 0.76294 0.13608 0.08674 0.22091 1.17435 0.81414 0.75254 0.51730 0.93080 0.91786 0.78321 0.06806 0.01219 0.23765 1.17459 0.81396 0.81046 0.20319 0.80119 0.88300 0.78049 0.07259 0.11242 0.14878 0.46809 0.13569 0.51991 0.20528 0.49616 0.23294 0.49727 0.22658 0.51684 0.23248 0.50685 0.21716 0.51680 0.24828 0.46799 0.14735 3.9350 -4.2145 -1.0861 5.8674 -78.9251 -95.5426 -90.6938 12.8270 0.9160 -0.6809 9.4621 -7.1554 -2.3066 12.8270 0.9160 -0.6809 63.2286 -71.6637 2.3371 17.8978 -7.9910 12.1330 12.2398 5.7437 -9.1874 14.3236 -3126.3264 -1365.9452 -181.9549 218.8707 225.9960 -50.0709 -98.1715 99.6834 -94.2778 -778.1786 -576.3767 -267.2108 -7.7377 50.4747 -40.3572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,12,8,9,11,16,7,5,6,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24OO1O1O1NNC3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s8s9;s6s7;s9;s8;s11;s13s14;s1s2s12;s5;s10;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319109 0.000000 8.325271 6.193411 0.000000 6.201386 3.985843 2.284981 0.000000 4.350763 2.829902 4.386814 2.748782 0.000000 7.078606 5.001420 1.291656 1.304755 3.099627 0.000000 5.639198 4.152782 3.666288 2.786339 1.383253 2.502566 0.000000 5.910056 4.937688 4.860051 4.231673 2.285145 3.826392 1.445806 0.000000 3.695072 2.989978 5.727372 4.148984 1.406077 4.455462 2.275585 2.289675 0.000000 4.820362 4.347078 5.982963 4.871622 2.281070 4.812759 2.319391 1.447510 1.394937 0.000000 6.838445 5.076213 2.377634 2.364637 2.559573 1.461382 1.417804 2.482547 3.673358 3.666206 0.000000 2.405689 2.479195 6.912465 5.034353 2.549693 5.621017 3.709843 3.767909 1.506544 2.616287 5.056892 0.000000 7.279870 6.315610 5.069037 5.059107 3.615578 4.317092 2.471392 1.415240 3.690244 2.634576 2.855772 5.142588 0.000000 8.042555 6.418848 2.795328 3.648937 3.787063 2.485066 2.446330 2.843055 4.664697 4.261720 1.412683 6.138612 2.465177 0.000000 8.224892 6.935438 4.210303 4.814405 4.183931 3.784036 2.822062 2.443302 4.662775 3.856323 2.449957 6.165765 1.414117 1.415391 0.000000 1.393762 1.251809 6.978993 4.868234 2.998859 5.720981 4.329030 4.758915 2.547510 3.836304 5.495914 1.521790 6.160618 6.737607 7.009229 0.000000 4.177191 2.224267 4.221439 2.191676 1.025640 2.955232 2.137215 3.272253 2.173518 3.267605 2.920888 2.849716 4.544221 4.293558 4.936440 2.795429 0.000000 5.084735 5.071339 7.022461 5.959030 3.331350 5.878747 3.376925 2.272834 2.216227 1.088333 4.673642 2.990860 3.084471 5.101984 4.454815 4.341097 4.283684 0.000000 2.864313 2.948467 7.237847 5.335401 3.030058 5.967143 4.175217 4.266411 2.159575 3.167436 5.468794 1.111791 5.606986 6.557290 6.607035 2.114639 3.246322 3.481891 0.000000 2.454010 3.307683 7.804077 6.020589 3.426682 6.518200 4.414134 4.154948 2.152743 2.797064 5.811116 1.101069 5.422981 6.763197 6.593521 2.153028 3.849755 2.772665 1.770574 0.000000 7.739544 7.054435 6.138034 6.133960 4.469176 5.412244 3.470116 2.184051 4.253268 2.975003 3.950982 5.590127 1.095280 3.454637 2.181087 6.738302 5.450290 3.032999 6.042244 5.675946 0.000000 8.961029 7.199851 2.442869 3.968173 4.699433 2.674055 3.427597 3.936247 5.688764 5.350971 2.158747 7.137146 3.461628 1.093263 2.194801 7.637437 5.060907 6.194009 7.533171 7.805969 4.365370 0.000000 9.269177 8.022632 4.853372 5.775890 5.277021 4.652554 3.916397 3.435291 5.701385 4.786823 3.434483 7.196119 2.175667 2.169115 1.094424 8.077854 6.026540 5.245576 7.627834 7.561369 2.508023 2.518587 0.000000 0.996698 2.401719 8.552320 6.373153 4.892699 7.356423 6.201461 6.629080 4.456866 5.648256 7.290477 3.277523 8.003178 8.551235 8.854292 1.966921 4.536177 5.992519 3.695028 3.434219 8.529536 9.407146 9.911478 0.000000 0.9068749 0.3421420 0.2523532 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5706 LenP2D= 19428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.08D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.812360915658 -794.946719374812 -0.134358459155 -795.114700787576 -0.167981412764 -794.229674323159 0.885026464417 -795.121305734005 -0.891631410846 -795.217277906989 -0.095972172983 -795.226626990497 -0.009349083509 -795.227356688036 -0.000729697538 -795.227494821020 -0.000138132984 -795.227514034015 -0.000019212995 -795.227536794614 -0.000022760600 -795.227536255499 0.000000539115 -795.227537040893 -0.000000785393 -795.227537077145 -0.000000036252 -795.227537170558 -0.000000093414 -795.227537180850 -0.000000010292 -795.227537181384 -0.000000000534 -795.227537181434 -0.000000000050 -795.227537181412 0.000000000022 -795.227537181 19 7.925909015712e+02 -3.953438226109e+03 1.318977067752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54813394e+00 -1.65812423e+00 -4.27304942e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.027865656 -0.008721081 0.004663970 -0.042528619 0.053401818 0.015481525 -0.089969335 0.030454986 0.020169664 0.079859590 0.056213423 -0.010216933 0.000294137 -0.014906707 -0.001842884 0.006297399 -0.072920804 -0.007912266 0.005421486 0.006691961 -0.001342253 0.006997227 0.011746537 -0.000376697 -0.008467178 0.007480851 0.002096220 -0.008490425 0.003761644 0.002198953 0.008712158 -0.011826885 -0.002451886 0.007640505 -0.014194326 -0.013135455 0.004079189 -0.010455222 -0.001649223 -0.014643760 0.005816613 0.003418917 -0.011300527 -0.003664641 0.001754355 0.031899518 -0.037211991 -0.012944505 -0.000535382 -0.000293201 0.000819706 0.007892855 -0.009492649 -0.002195116 0.000486145 0.002537112 0.005919299 -0.006061793 0.010397605 0.000439180 -0.000330335 -0.003275311 -0.000260527 0.002159557 0.000770842 -0.000379477 -0.002610251 -0.001587106 0.000294547 -0.004667817 -0.000723465 -0.002549112 0.089969335 0.022089828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.246823775712 -795.247010334100 -0.000186558388 -795.246968682809 0.000041651291 -795.247012403237 -0.000043720428 -795.247014784662 -0.000002381424 -795.247021758932 -0.000006974271 -795.247021235240 0.000000523693 -795.247021961246 -0.000000726007 -795.247021914370 0.000000046877 -795.247022060047 -0.000000145678 -795.247022082290 -0.000000022243 -795.247022082628 -0.000000000338 -795.247022082627 0.000000000001 -795.247022082631 -0.000000000004 -795.247022083 14 7.917381753760e+02 -3.931123132720e+03 1.308424359746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V V V V V V V 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5PZ 6PX 6PY 6PZ 9 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13238 0.85936 0.95679 0.88526 1.05531 1.17464 1.21359 0.27822 0.39584 0.44985 1.13254 0.85916 0.97641 0.85826 1.21859 1.08529 1.07207 0.39561 0.27024 0.37458 1.13276 0.85883 0.99044 0.93110 0.93606 1.30672 1.04449 0.22334 0.41905 0.36802 1.13274 0.85887 0.98577 0.93753 1.01970 1.20460 1.06764 0.27175 0.37702 0.39327 1.15915 0.83105 0.83027 0.75322 0.96441 1.03569 1.11608 0.12051 0.22334 0.41945 1.15966 0.83047 0.89307 0.64814 0.94183 1.00074 0.96798 0.05308 0.17974 0.30757 1.17427 0.81390 0.75724 0.31882 0.86361 0.91280 0.83439 -0.00659 0.07864 0.18699 1.17432 0.81397 0.75545 0.40408 0.91973 0.89398 0.80927 -0.11936 -0.19770 0.21386 1.17438 0.81415 0.76046 0.30694 0.86277 0.87075 0.82982 -0.14775 -0.10712 0.19779 1.17426 0.81412 0.73655 0.58528 0.88830 0.92689 0.83650 0.11600 0.20205 0.26800 1.17430 0.81392 0.75908 0.35788 0.94106 0.78280 0.87737 -0.15795 -0.07218 0.21307 1.17416 0.81418 0.72321 0.69536 0.89927 0.90375 0.91940 0.12521 0.18008 0.18424 1.17441 0.81403 0.75444 0.57476 0.91041 0.94571 0.74566 0.10162 0.18247 0.23038 1.17438 0.81405 0.75416 0.58031 0.93748 0.91837 0.75753 0.13285 0.08765 0.22067 1.17438 0.81416 0.75257 0.53050 0.92485 0.91239 0.77704 0.06801 0.01539 0.24059 1.17470 0.81397 0.81075 0.23702 0.78899 0.87185 0.75532 0.06693 0.11170 0.15881 0.46534 0.13084 0.51261 0.22127 0.49970 0.22643 0.50477 0.21935 0.51446 0.23724 0.50679 0.21239 0.51436 0.25136 0.46998 0.14272 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 24 O O O O N N C C C C C C C C C C H H H H H H H H -0.401233 -0.242746 -0.210808 -0.248889 -0.453174 0.017710 0.065939 0.332409 0.437817 -0.547958 0.310638 -0.618853 -0.433872 -0.377447 -0.209885 0.209960 0.403820 0.266113 0.273863 0.275884 0.248305 0.280819 0.234280 0.387308 0.00000 1.62333546e+00 -1.84405624e+00 -4.88762839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1261 -4.6871 -1.2423 6.3669 -78.0702 -96.1300 -91.5280 14.4044 0.6009 -0.9232 10.5059 -7.5540 -2.9519 14.4044 0.6009 -0.9232 61.2534 -74.3300 1.0132 22.0494 -7.1886 9.4871 11.0132 5.1586 -10.4224 14.2139 -3191.1304 -1396.6710 -180.4621 233.9080 212.5683 -45.0790 -104.8838 100.2723 -102.5451 -775.6222 -597.0349 -274.0023 -10.0368 55.0267 -44.9862 0 -795.2470221 7.513E-9 1.654E-4 7.8108629,-5.6161869,-2.194676,10.7092947,0.4467426,-0.6863457 C01 [X(C10H8N2O4)] 1.6233355 -1.8440562 -0.4887628 @ 0.000063788 0.000091103 0.000037822 0.000073556 -0.000286206 -0.000067062 0.000487934 -0.000141478 -0.000075137 -0.000135303 -0.000149031 0.000003672 -0.000078598 0.000134386 0.000081070 -0.000342909 0.000227687 0.000068858 0.000002740 -0.000397010 -0.000139877 0.000052699 0.000017002 0.000172777 -0.000107136 -0.000143223 -0.000025840 -0.000012759 0.000279391 -0.000162454 0.000060413 0.000651043 0.000028108 0.000023210 0.000156688 0.000079357 0.000155350 -0.000118166 -0.000000440 0.000047397 -0.000340291 -0.000032135 -0.000278627 0.000130987 0.000046785 -0.000029930 0.000401864 0.000098536 -0.000016607 -0.000061347 0.000024614 0.000003490 -0.000162991 -0.000035702 0.000097956 -0.000182406 0.000049242 -0.000050180 0.000086193 -0.000063462 0.000011811 -0.000052987 -0.000019470 -0.000020449 -0.000009272 0.000011433 -0.000031908 0.000000649 -0.000001299 0.000024063 -0.000132586 -0.000079393 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,12,8,9,11,16,7,5,6,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24OO1O1O1NNC3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s8s9;s6s7;s9;s8;s11;s13s14;s1s2s12;s5;s10;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000280306 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:15,13,14,10,12,8,9,11,16,7,5,6,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24OO1O1O1NNC3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s8s9;s6s7;s9;s8;s11;s13s14;s1s2s12;s5;s10;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28175.inp" -scrdir="/scratch/" chk=000280306-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 000280306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000655 0.000174 0.135608 0.035097 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.285180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.7136273106 176 416 176 57 57 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 24 24 24 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 0 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,12,8,9,11,16,7,5,6,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24OO1O1O1NNC3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s8s9;s6s7;s9;s8;s11;s13s14;s1s2s12;s5;s10;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319109 0.000000 8.325270 6.193411 0.000000 6.201386 3.985843 2.284981 0.000000 4.350763 2.829902 4.386814 2.748782 0.000000 7.078606 5.001419 1.291656 1.304754 3.099626 0.000000 5.639198 4.152782 3.666287 2.786338 1.383253 2.502566 0.000000 5.910056 4.937688 4.860050 4.231673 2.285145 3.826392 1.445806 0.000000 3.695072 2.989978 5.727372 4.148984 1.406077 4.455462 2.275586 2.289676 0.000000 4.820362 4.347078 5.982962 4.871622 2.281070 4.812758 2.319391 1.447510 1.394937 0.000000 6.838445 5.076213 2.377633 2.364637 2.559573 1.461382 1.417804 2.482547 3.673359 3.666206 0.000000 2.405689 2.479195 6.912464 5.034353 2.549693 5.621016 3.709843 3.767909 1.506544 2.616287 5.056892 0.000000 7.279870 6.315610 5.069036 5.059106 3.615578 4.317092 2.471392 1.415240 3.690244 2.634576 2.855772 5.142588 0.000000 8.042555 6.418847 2.795327 3.648937 3.787062 2.485066 2.446329 2.843055 4.664697 4.261719 1.412682 6.138611 2.465176 0.000000 8.224892 6.935438 4.210302 4.814404 4.183931 3.784037 2.822062 2.443302 4.662775 3.856323 2.449957 6.165765 1.414117 1.415391 0.000000 1.393761 1.251809 6.978993 4.868234 2.998860 5.720981 4.329030 4.758915 2.547510 3.836303 5.495914 1.521790 6.160618 6.737607 7.009229 0.000000 4.177191 2.224267 4.221438 2.191675 1.025640 2.955232 2.137215 3.272253 2.173518 3.267605 2.920888 2.849716 4.544220 4.293557 4.936440 2.795430 0.000000 5.084735 5.071339 7.022461 5.959030 3.331350 5.878747 3.376925 2.272835 2.216227 1.088334 4.673642 2.990860 3.084471 5.101984 4.454815 4.341097 4.283685 0.000000 2.864313 2.948466 7.237847 5.335400 3.030058 5.967142 4.175217 4.266411 2.159574 3.167436 5.468794 1.111790 5.606986 6.557289 6.607035 2.114639 3.246322 3.481891 0.000000 2.454010 3.307683 7.804077 6.020589 3.426682 6.518200 4.414135 4.154949 2.152743 2.797064 5.811116 1.101069 5.422981 6.763197 6.593521 2.153028 3.849755 2.772665 1.770574 0.000000 7.739544 7.054435 6.138034 6.133960 4.469176 5.412244 3.470117 2.184052 4.253268 2.975003 3.950982 5.590127 1.095281 3.454637 2.181088 6.738302 5.450290 3.032999 6.042243 5.675946 0.000000 8.961029 7.199851 2.442869 3.968172 4.699432 2.674055 3.427596 3.936247 5.688764 5.350970 2.158747 7.137145 3.461627 1.093263 2.194801 7.637437 5.060906 6.194009 7.533170 7.805969 4.365370 0.000000 9.269176 8.022632 4.853371 5.775890 5.277020 4.652554 3.916396 3.435291 5.701385 4.786822 3.434482 7.196118 2.175667 2.169115 1.094424 8.077854 6.026540 5.245575 7.627833 7.561368 2.508023 2.518587 0.000000 0.996698 2.401719 8.552319 6.373153 4.892699 7.356422 6.201461 6.629080 4.456866 5.648256 7.290477 3.277523 8.003178 8.551234 8.854292 1.966921 4.536177 5.992520 3.695028 3.434220 8.529536 9.407146 9.911478 0.000000 C10H8N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,12,8,9,11,16,7,5,6,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24OO1O1O1NNC3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s8s9;s6s7;s9;s8;s11;s13s14;s1s2s12;s5;s10;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9068750 0.3421420 0.2523532 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= 6328 NPrTT= 33256 LenC2= 5706 LenP2D= 19428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.08D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.814978989568 -794.942444021165 -0.127465031597 -795.109717048383 -0.167273027218 -793.948541779853 1.161175268530 -795.100963272390 -1.152421492537 -795.206770682128 -0.105807409738 -795.089354177276 0.117416504852 -795.227372923155 -0.138018745878 -795.245937953836 -0.018565030681 -795.246718375766 -0.000780421930 -795.246913447320 -0.000195071553 -795.246925106648 -0.000011659328 -795.246991500691 -0.000066394043 -795.246989453273 0.000002047418 -795.246991738559 -0.000002285286 -795.246991936048 -0.000000197489 -795.246992028311 -0.000000092263 -795.246992044336 -0.000000016025 -795.246992044701 -0.000000000365 -795.246992044732 -0.000000000031 -795.246992044727 0.000000000005 -795.246992045 21 7.917384074802e+02 -3.931123701344e+03 1.308424674509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 6.73D+02 1.80D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 7.45D+02 9.43D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 1.56D+00 1.05D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 1.13D-03 3.93D-03. 65 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 2.12D-07 4.53D-05. 16 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 2.24D-11 6.98D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 3.21D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.296 4.318 166.369 -7.894 1.439 60.910 445.018 16.449 406.340 -30.249 10.940 95.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1107.800S 2018-03-25T01:09:31.000+01:00 -18.83797 -18.79525 -18.79124 -18.79080 -14.20309 -14.05638 -10.06878 -9.97229 -9.96821 -9.96657 -9.95433 -9.93186 -9.93074 -9.93015 -9.92391 -9.91405 -1.09819 -1.04575 -0.96575 -0.94319 -0.92000 -0.80296 -0.75400 -0.74485 -0.70928 -0.67158 -0.64063 -0.59800 -0.56821 -0.55034 -0.54014 -0.49876 -0.48151 -0.46761 -0.46144 -0.45723 -0.45072 -0.44239 -0.42911 -0.41626 -0.40642 -0.39764 -0.38919 -0.37729 -0.37001 -0.36171 -0.34325 -0.33500 -0.31767 -0.30284 -0.27421 -0.26335 -0.25959 -0.24968 -0.23226 -0.22542 -0.20810 -0.13060 -0.07804 -0.05379 -0.03473 0.00552 0.01774 0.05816 0.07528 0.08911 0.09538 0.10430 0.10627 0.11263 0.11988 0.13165 0.14397 0.15242 0.16159 0.17580 0.17767 0.18710 0.20108 0.20945 0.21979 0.22923 0.24072 0.24488 0.25221 0.26330 0.27870 0.29054 0.30949 0.30991 0.31643 0.32929 0.33374 0.33903 0.35285 0.35371 0.35957 0.36469 0.37068 0.37308 0.38727 0.39548 0.40806 0.42551 0.43517 0.44228 0.45904 0.47094 0.48112 0.50010 0.50921 0.53439 0.54289 0.55088 0.57162 0.58275 0.59106 0.59279 0.60606 0.61017 0.62460 0.64770 0.67467 0.68502 0.69001 0.69533 0.70584 0.73319 0.74045 0.75192 0.76662 0.79343 0.81366 0.86739 0.87694 0.88567 0.91249 0.91876 0.94369 0.95488 0.96784 0.99559 1.00606 1.01872 1.06502 1.09897 1.11174 1.12774 1.15370 1.23152 1.26213 1.31828 1.34507 1.37690 1.41712 1.49000 1.54413 1.57412 1.65033 1.75619 22.25843 22.38420 22.45337 22.54605 22.56702 22.61224 22.63000 22.67622 22.72421 22.76483 31.35472 31.50627 41.42298 41.46047 41.49585 41.56298 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 24 O O O O N N C C C C C C C C C C H H H H H H H H -0.401241 -0.242751 -0.210813 -0.248906 -0.453266 0.017657 0.065975 0.332468 0.438044 -0.547992 0.310661 -0.618930 -0.433914 -0.377444 -0.209905 0.209981 0.403833 0.266085 0.273869 0.275883 0.248318 0.280806 0.234279 0.387303 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 15 16 O O O O N N C C C C C C C C C C -0.013938 -0.242751 -0.210813 -0.248906 -0.049433 0.017657 0.065975 0.332468 0.438044 -0.281908 0.310661 -0.069178 -0.185597 -0.096638 0.024375 0.209981 0.00000 -1.44109215e+00 -2.04828279e+00 4.99475618e-02 2.02296411e+02 4.31768338e+00 1.66369100e+02 -7.89365381e+00 1.43904365e+00 6.09104189e+01 -7.9609 -5.3819 -4.5628 0.0006 0.0007 0.0008 24.2216 45.0718 75.2444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2168 45.0408 75.2390 87.6839 136.0240 146.2510 191.3624 266.0949 281.5356 312.1878 324.0784 369.6426 413.2630 466.3293 489.1940 502.5421 564.9399 567.5338 608.6419 624.2988 637.4070 663.8958 693.5874 719.1703 731.9400 772.4827 778.8240 805.8528 825.5329 864.7604 872.9550 928.5689 940.8617 971.9337 980.2860 985.0607 1056.5632 1060.2700 1143.8340 1149.4915 1183.1512 1193.1692 1197.4183 1244.2021 1256.3017 1307.8785 1312.6408 1344.6310 1361.0274 1384.3565 1415.6852 1436.6346 1471.5067 1484.9492 1564.2125 1588.6896 1632.3105 1660.5643 2959.0531 3091.7347 3142.4933 3162.9320 3184.8165 3222.2879 3503.8421 3507.4059 4.8092 10.0286 11.6982 9.5625 3.9967 5.7057 8.5809 4.1181 5.2903 5.1579 5.6306 9.6670 7.3020 4.0618 2.9421 3.8269 5.1287 3.4672 3.3139 5.3078 4.9181 1.5281 6.5882 7.0974 3.0441 3.9279 1.2827 1.4148 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