Gaussian 09 GINC-KIMIK2031 CBGUSER 000236640 EM64L-G09RevD.01 15-Dec-2017 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 166.06789999999995 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,3,4,1,2,5/CRV:2.3,7.2/rA:25OOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s9;s6s10;s7;s8;s9;s10;s11;s11;s11;s1;s12;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18560.inp" -scrdir="/scratch/" chk=000236640.chk nprocshared=4 mem=7GB #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 000236640 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 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 7 20 8 22 9 23 10 24 6 25 12 8 9 13 10 14 11 15 12 16 17 18 19 21 1.4369 0.9901 1.4357 0.9905 1.4306 0.9872 1.4399 0.9804 1.3864 1.0171 1.2959 1.5444 1.5511 1.1129 1.5472 1.1173 1.5217 1.1159 1.5146 1.1162 1.1009 1.0947 1.0977 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 6 5 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 9 9 9 17 17 18 6 6 10 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 20 22 23 24 25 12 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 17 18 19 18 19 19 10 21 21 109.149 109.4117 109.7859 110.6584 103.1002 112.931 107.6913 104.9936 108.3266 112.4374 111.0645 111.9721 103.3079 109.993 108.4151 114.3188 111.0036 109.5182 108.9903 110.9031 102.6243 111.2328 110.9439 111.8092 102.2268 108.4255 108.9191 112.2964 111.2705 113.0577 111.3773 112.0737 110.6242 107.2503 107.3926 107.9138 117.8971 127.0331 115.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 22 22 22 23 23 23 24 24 24 25 5 5 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 8 8 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 6 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 12 10 21 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 17 18 19 17 18 19 17 18 19 6 21 6 21 6 21 -51.6936 -171.7049 68.5097 173.3218 50.8846 -68.8417 -61.6707 61.1098 -179.3467 -178.4416 62.7832 -60.6238 -179.7464 -179.7375 -0.0825 64.2075 -176.2911 -51.8028 179.3904 -61.1083 63.3801 -54.2514 65.2499 -170.2618 64.757 -57.8255 177.0414 -52.0484 -174.6309 60.236 -177.916 59.5015 -65.6316 -52.905 63.0969 -169.0324 -168.5769 -52.575 75.2958 66.1482 -177.8499 -49.9791 -73.7314 166.111 45.6292 47.7413 -72.4164 167.1019 172.3887 52.231 -68.2507 -131.5335 48.7706 116.2644 -63.4315 -10.6539 169.6502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4583 LenP2D= 15745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.29D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00334 0.00479 0.00520 0.00571 0.00830 0.01145 0.01246 0.01502 0.01543 0.01634 0.03334 0.04013 0.04088 0.04362 0.04886 0.04902 0.05175 0.05432 0.05627 0.05764 0.06079 0.07461 0.07505 0.07886 0.07956 0.13521 0.15551 0.15896 0.16000 0.16018 0.16104 0.16186 0.16466 0.16639 0.17043 0.17128 0.17315 0.17523 0.18724 0.19469 0.20057 0.20351 0.21860 0.25921 0.28104 0.28272 0.29524 0.30161 0.30783 0.31895 0.31964 0.32043 0.32366 0.33594 0.33699 0.33932 0.34326 0.39474 0.40207 0.40367 0.40751 0.44457 0.48648 0.49328 0.49645 0.49914 0.51302 0.70789 RFO step: Lambda=-1.90799872D-07. 1 2 3 0.00191377 0.00000245 0.00000000 0.00000188 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D55 D56 D57 2.78278 1.88069 2.78902 1.87551 2.78244 1.88246 2.81290 1.87077 2.76386 1.87529 2.47654 2.91011 2.92375 2.09764 2.91376 2.09559 2.90741 2.08811 2.85126 2.09152 2.08656 2.09102 2.08450 2.08029 1.85628 1.87007 1.83670 1.90899 1.79366 1.92957 1.88681 1.84066 1.91589 1.98025 1.91439 1.92366 1.83037 1.91000 1.92042 2.01018 1.90969 1.88238 1.89642 1.94687 1.83039 1.95018 1.91870 1.91747 1.79500 1.91901 1.92756 1.98425 1.92437 1.91104 1.92812 1.93779 1.91311 1.88923 1.90084 1.89396 2.04833 2.15884 2.07558 -0.67178 -2.79531 1.41590 3.07771 0.91202 -1.15337 -0.85509 1.30238 -2.90612 -3.12793 1.03623 -1.07462 3.13043 3.11909 0.00966 0.86961 2.97004 -1.18980 2.90455 -1.27820 0.84515 -1.21900 0.88143 3.00477 0.96085 -1.19464 2.95480 -1.10100 3.02670 0.89295 3.02763 0.87214 -1.26160 -0.95026 1.12374 -3.00582 -3.00648 -0.93249 1.22114 1.13867 -3.07052 -0.91689 -1.18374 3.00326 0.91098 0.94295 -1.15323 3.03768 3.07741 0.98122 -1.11105 -1.95565 1.15537 2.32599 -0.84618 0.16511 -3.00706 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00008 0.00007 -0.00008 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00004 0.00007 -0.00004 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00006 0.00004 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00002 0.00008 0.00005 -0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00011 -0.00003 0.00006 -0.00003 -0.00003 0.00004 -0.00004 -0.00006 -0.00003 0.00004 0.00004 0.00006 -0.00003 -0.00002 -0.00007 -0.00001 0.00006 -0.00007 -0.00008 0.00005 0.00002 0.00004 0.00003 0.00008 -0.00008 -0.00003 -0.00008 0.00011 0.00001 -0.00001 0.00006 0.00005 -0.00005 -0.00006 0.00001 -0.00003 0.00007 -0.00004 0.00025 0.00028 0.00028 -0.00003 0.00004 -0.00001 0.00020 0.00014 0.00016 0.00025 0.00034 0.00040 -0.00052 0.00002 0.00019 -0.00091 -0.00095 -0.00092 -0.00095 -0.00099 -0.00096 -0.00089 -0.00093 -0.00090 -0.00103 -0.00090 -0.00098 -0.00104 -0.00091 -0.00099 -0.00110 -0.00097 -0.00105 -0.00032 -0.00041 -0.00038 -0.00033 -0.00042 -0.00038 -0.00032 -0.00041 -0.00038 0.00042 0.00045 0.00037 0.00030 0.00033 0.00025 0.00038 0.00041 0.00034 0.00069 0.00053 0.00069 0.00053 0.00060 0.00044 0.00016 0.00004 0.00011 0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00022 0.00017 0.00012 -0.00045 -0.00023 0.00006 0.00001 0.00004 0.00010 0.00006 -0.00037 0.00009 -0.00014 -0.00001 -0.00009 -0.00002 -0.00009 -0.00042 0.00012 -0.00008 0.00016 0.00021 -0.00036 0.00013 0.00007 0.00026 -0.00010 0.00001 -0.00044 0.00018 -0.00014 0.00041 0.00014 -0.00018 0.00017 0.00005 -0.00011 -0.00007 0.00004 -0.00008 -0.00034 0.00036 -0.00026 0.00036 -0.00035 0.00019 0.00003 -0.00019 -0.00023 0.00025 0.00020 -0.00004 -0.00002 -0.00037 0.00041 -0.00143 -0.00161 -0.00172 -0.00016 -0.00049 -0.00030 -0.00077 -0.00071 -0.00084 -0.00245 -0.00286 -0.00316 0.00059 0.00073 -0.00017 -0.00084 -0.00068 -0.00051 -0.00076 -0.00060 -0.00043 -0.00065 -0.00049 -0.00031 -0.00094 -0.00108 -0.00096 -0.00072 -0.00086 -0.00074 -0.00079 -0.00092 -0.00081 -0.00041 -0.00001 0.00023 -0.00024 0.00016 0.00040 -0.00058 -0.00018 0.00006 -0.00169 -0.00189 -0.00157 -0.00148 -0.00169 -0.00136 -0.00153 -0.00174 -0.00141 -0.00208 -0.00123 -0.00211 -0.00126 -0.00205 -0.00120 0.00013 0.00004 0.00008 0.00006 0.00003 0.00000 0.00000 -0.00001 -0.00018 0.00019 0.00010 -0.00037 -0.00018 0.00004 0.00000 0.00003 0.00007 0.00007 -0.00032 0.00009 -0.00013 -0.00002 -0.00009 -0.00002 -0.00006 -0.00031 0.00009 -0.00002 0.00013 0.00018 -0.00032 0.00009 0.00001 0.00023 -0.00006 0.00005 -0.00038 0.00015 -0.00016 0.00035 0.00014 -0.00011 0.00010 -0.00002 -0.00006 -0.00005 0.00009 -0.00005 -0.00026 0.00028 -0.00029 0.00028 -0.00024 0.00019 0.00001 -0.00014 -0.00018 0.00020 0.00015 -0.00004 -0.00004 -0.00031 0.00037 -0.00118 -0.00133 -0.00144 -0.00019 -0.00046 -0.00031 -0.00057 -0.00057 -0.00068 -0.00220 -0.00252 -0.00275 0.00007 0.00075 0.00002 -0.00175 -0.00163 -0.00143 -0.00172 -0.00159 -0.00139 -0.00154 -0.00141 -0.00121 -0.00197 -0.00198 -0.00194 -0.00176 -0.00177 -0.00173 -0.00188 -0.00189 -0.00185 -0.00073 -0.00041 -0.00015 -0.00057 -0.00026 0.00001 -0.00090 -0.00059 -0.00032 -0.00127 -0.00144 -0.00119 -0.00119 -0.00136 -0.00111 -0.00115 -0.00132 -0.00107 -0.00139 -0.00070 -0.00141 -0.00073 -0.00144 -0.00076 2.78291 1.88074 2.78910 1.87557 2.78247 1.88246 2.81290 1.87076 2.76369 1.87547 2.47664 2.90975 2.92357 2.09768 2.91376 2.09562 2.90748 2.08818 2.85094 2.09161 2.08643 2.09100 2.08441 2.08027 1.85622 1.86976 1.83680 1.90897 1.79379 1.92975 1.88649 1.84075 1.91590 1.98048 1.91433 1.92371 1.82999 1.91015 1.92026 2.01052 1.90983 1.88227 1.89653 1.94685 1.83033 1.95013 1.91879 1.91742 1.79474 1.91929 1.92728 1.98453 1.92413 1.91124 1.92813 1.93765 1.91293 1.88944 1.90099 1.89393 2.04829 2.15853 2.07595 -0.67296 -2.79664 1.41446 3.07752 0.91156 -1.15368 -0.85566 1.30180 -2.90681 -3.13013 1.03371 -1.07738 3.13050 3.11984 0.00968 0.86786 2.96842 -1.19123 2.90284 -1.27979 0.84375 -1.22054 0.88002 3.00356 0.95888 -1.19662 2.95286 -1.10275 3.02493 0.89123 3.02575 0.87025 -1.26345 -0.95099 1.12332 -3.00596 -3.00706 -0.93275 1.22115 1.13777 -3.07111 -0.91721 -1.18501 3.00182 0.90979 0.94177 -1.15460 3.03656 3.07626 0.97990 -1.11213 -1.95704 1.15466 2.32457 -0.84691 0.16366 -3.00782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000024 0.006836 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.657265e-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 R23 R24 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 7 20 8 22 9 23 10 24 6 25 12 8 9 13 10 14 11 15 12 16 17 18 19 21 1.4726 0.9952 1.4759 0.9925 1.4724 0.9962 1.4885 0.99 1.4626 0.9924 1.3105 1.54 1.5472 1.11 1.5419 1.1089 1.5385 1.105 1.5088 1.1068 1.1042 1.1065 1.1031 1.1008 -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 = 0.0001|-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|-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 7 8 9 10 6 5 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 9 9 9 17 17 18 6 6 10 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 20 22 23 24 25 12 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 17 18 19 18 19 19 10 21 21 106.357 107.1471 105.2354 109.3771 102.7694 110.5562 108.1064 105.4619 109.7722 113.4598 109.6864 110.2178 104.8726 109.4347 110.0319 115.1746 109.4172 107.8527 108.6571 111.5477 104.8735 111.7373 109.9335 109.8629 102.8458 109.951 110.4413 113.6894 110.2584 109.4948 110.473 111.0271 109.6133 108.2451 108.9102 108.516 117.3608 123.6922 118.922 -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 = -0.0001|-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 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 20 20 20 22 22 22 23 23 23 24 24 24 25 5 5 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 8 8 16 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 6 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 12 10 21 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 17 18 19 17 18 19 17 18 19 6 21 6 21 6 -38.4899 -160.1594 81.1248 176.3396 52.2549 -66.0832 -48.9931 74.6207 -166.5085 -179.217 59.3716 -61.5714 179.3606 178.7105 0.5535 49.825 170.171 -68.1704 166.4187 -73.2352 48.4233 -69.8437 50.5023 172.1608 55.0526 -68.4478 169.2975 -63.0824 173.4173 51.1625 173.4706 49.9702 -72.2845 -54.4458 64.3853 -172.2207 -172.2588 -53.4277 69.9663 65.2408 -175.928 -52.534 -67.8234 172.0739 52.1954 54.0272 -66.0754 174.046 176.3224 56.2198 -63.6587 -112.0503 66.1977 133.2694 -48.4826 9.4599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.06789999999995 AuxInfo=1/0/N:11,12,9,10,7,8,6,3,4,1,2,5/CRV:2.3,7.2/rA:25OOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s9;s6s10;s7;s8;s9;s10;s11;s11;s11;s1;s12;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.739521 0.000000 2.803454 4.175039 0.000000 4.724457 2.645794 4.584725 0.000000 5.860257 4.986809 5.864570 4.521797 0.000000 5.000691 4.157665 4.656106 3.447993 1.386439 0.000000 1.436883 2.338250 2.428327 3.746272 4.512681 3.576978 0.000000 2.408036 1.435738 2.878261 2.326104 4.594111 3.484981 1.544426 0.000000 2.371471 3.754931 1.430587 4.450733 4.741069 3.699438 1.551133 2.572927 0.000000 3.816963 2.444230 3.508373 1.439878 3.649155 2.410413 2.597550 1.547222 3.127790 0.000000 2.821731 4.870451 2.432191 5.911977 5.414930 4.650091 2.535987 3.914929 1.521700 4.559519 0.000000 4.369209 2.983202 4.461161 2.397035 2.236456 1.295929 3.025423 2.542832 3.623926 1.514577 4.776728 0.000000 2.075757 2.551547 3.406620 4.077362 3.866313 3.229954 1.112889 2.204380 2.221778 2.916330 2.816839 2.760418 0.000000 2.620662 2.079254 2.596516 2.616008 5.585729 4.375384 2.206968 1.117330 2.870441 2.190319 4.235594 3.499730 3.130568 0.000000 3.360409 4.119321 1.997414 4.196941 4.020181 2.912224 2.211050 2.845319 1.115916 2.799753 2.196037 3.131604 2.619852 3.257656 0.000000 4.231157 3.409755 3.095857 2.088407 3.944217 2.568741 3.003030 2.211992 2.962906 1.116227 4.428201 2.205491 3.492735 2.487961 2.397171 0.000000 2.403824 4.889919 2.826782 6.350200 6.185145 5.456890 2.705869 4.147420 2.179144 5.098112 1.100852 5.390448 3.017779 4.379268 3.113488 5.112891 0.000000 3.380601 5.159924 3.379111 6.213612 4.888413 4.380568 2.908218 4.342340 2.183139 4.811513 1.094743 4.677575 2.758489 4.888217 2.515295 4.774764 1.767796 0.000000 3.733146 5.803260 2.602229 6.583401 6.069632 5.266555 3.484656 4.715512 2.167279 5.233717 1.097654 5.540852 3.866566 4.878414 2.595364 4.888474 1.771756 1.772716 0.000000 0.990061 2.297932 3.647135 4.669174 6.121297 5.338298 1.994531 2.512158 3.251374 4.000463 3.768219 4.514873 2.392829 2.755661 4.142490 4.617690 3.306322 4.211037 4.712877 0.000000 4.587740 2.771990 5.243309 2.645645 2.530609 2.146975 3.422657 2.891593 4.359035 2.217771 5.415167 1.100785 2.956563 3.911822 4.051292 3.148233 5.879635 5.246235 6.291951 4.509799 0.000000 3.667437 0.990545 4.804421 2.190320 5.280606 4.450002 3.227563 1.996960 4.529642 2.556391 5.755730 3.180715 3.454043 2.401508 4.761994 3.547735 5.828587 6.059038 6.641478 3.190136 2.865431 0.000000 2.451194 4.244142 0.987207 5.071847 6.603428 5.440477 2.621403 3.151236 1.994315 4.116263 2.633090 5.107894 3.651376 2.709915 2.847163 3.874316 2.625935 3.676351 2.841324 3.269706 5.760794 4.917737 0.000000 5.624652 3.567758 5.238652 0.980406 4.445910 3.452841 4.542658 3.219939 5.090168 2.007611 6.548340 2.613123 4.788345 3.514827 4.649065 2.370383 7.092089 6.782777 7.157054 5.612932 2.903560 3.068232 5.827767 0.000000 6.430034 5.842853 6.122962 5.263208 1.017080 1.896282 5.070418 5.285933 5.009402 4.306146 5.536126 3.045128 4.474540 6.214844 4.166837 4.370965 6.408844 4.938534 6.042224 6.807672 3.508424 6.177217 6.926008 5.122436 0.000000 1.0353088 0.6536605 0.5050781 -14.06574 -9.97003 -9.95368 -9.94683 -9.94332 -9.94176 -9.87031 -1.02751 -0.97262 -0.95068 -0.93236 -0.91714 -0.80879 -0.70903 -0.67584 -0.62658 -0.57450 -0.54987 -0.52786 -0.50591 -0.47698 -0.46402 -0.45238 -0.42615 -0.41991 -0.40832 -0.38907 -0.37848 -0.37603 -0.36731 -0.36062 -0.32551 -0.31514 -0.30768 -0.29272 -0.27858 -0.26155 -0.25609 -0.24236 -0.23232 -0.22658 -0.21762 -0.20597 -0.06139 0.01949 0.02630 0.05342 0.07301 0.07364 0.09434 0.10793 0.11489 0.12508 0.12912 0.13511 0.14032 0.14985 0.16042 0.16457 0.17907 0.19274 0.20031 0.21006 0.22072 0.23860 0.25884 0.27262 0.29196 0.29949 0.30773 0.33499 0.34471 0.36772 0.37388 0.39191 0.39534 0.40121 0.41666 0.42979 0.44574 0.46121 0.46785 0.49784 0.51498 0.51819 0.55413 0.56253 0.56714 0.60077 0.61405 0.63459 0.65260 0.66299 0.67895 0.68062 0.74623 0.76327 0.77543 0.81383 0.82953 0.83953 0.86024 0.86379 0.90395 0.90749 0.93074 0.93691 0.96308 0.98349 1.00351 1.01476 1.04143 1.07186 1.10066 1.10747 1.12403 1.15450 1.17940 1.22153 1.22608 1.27450 1.33125 1.41249 1.44347 1.60501 1.71469 1.71945 1.74629 1.77855 22.41200 22.51171 22.58504 22.60863 22.62588 22.66341 31.44124 41.43160 41.49317 41.52363 41.53818 41.54313 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 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 -18.82125 -18.78268 -18.76313 -18.75477 -18.74397 -14.06574 -9.97003 -9.95368 -9.94683 -9.94332 -9.94176 -9.87031 -1.02751 -0.97262 -0.95068 -0.93236 -0.91714 -0.80879 -0.70903 -0.67584 -0.62658 -0.57450 -0.54987 -0.52786 -0.50591 -0.47698 -0.46402 -0.45238 -0.42615 -0.41991 -0.40832 -0.38907 -0.37848 -0.37603 -0.36731 -0.36062 -0.32551 -0.31514 -0.30768 -0.29272 -0.27858 -0.26155 -0.25609 -0.24236 -0.23232 -0.22658 -0.21762 -0.20597 -0.06139 0.01949 0.02630 0.05342 0.07301 0.07364 0.09434 0.10793 0.11489 0.12508 0.12912 0.13511 0.14032 0.14985 0.16042 0.16457 0.17907 0.19274 0.20031 0.21006 0.22072 0.23860 0.25884 0.27262 0.29196 0.29949 0.30773 0.33499 0.34471 0.36772 0.37388 0.39191 0.39534 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0.000000 3.509679 5.174627 3.446228 6.126839 5.140381 4.581478 2.867263 4.250593 2.193894 4.663333 1.106519 4.568960 2.601717 4.760767 2.508771 4.505888 1.791255 0.000000 3.902921 5.871997 2.685356 6.679790 6.551162 5.715530 3.503567 4.746005 2.173293 5.311381 1.103069 5.664411 3.779162 4.851282 2.533610 4.912788 1.795937 1.793426 0.000000 0.995218 2.067777 3.510825 4.550063 6.181335 5.430820 1.996101 2.417776 3.240854 3.868204 3.935957 4.350998 2.495029 2.786784 4.090125 4.524404 3.569978 4.367216 4.885619 0.000000 4.347873 2.784321 5.487528 2.880270 2.476651 2.128369 3.313918 2.863189 4.437377 2.257201 5.292883 1.100844 2.737153 3.901350 4.295139 3.133727 5.691593 4.963443 6.223934 4.153112 0.000000 3.595275 0.992478 4.825015 2.209658 5.367895 4.507800 3.257881 2.006730 4.547185 2.555536 5.802933 3.220545 3.584166 2.408138 4.760603 3.547816 5.923206 6.038924 6.685047 2.973270 2.989316 0.000000 2.203450 4.032047 0.996154 5.262261 7.096166 5.980612 2.488509 3.142681 1.982718 4.351397 2.743827 5.306799 3.496499 2.729148 2.851697 4.283945 2.671486 3.748030 3.086825 2.947662 5.707535 4.727336 0.000000 5.677380 3.617391 5.667053 0.989968 4.344288 3.258094 4.587178 3.256430 5.246078 2.042929 6.616630 2.640341 4.744041 3.516963 4.760997 2.425088 7.213274 6.656617 7.255619 5.486286 3.152152 3.098416 6.100381 0.000000 6.785936 6.010096 7.053165 5.199762 0.992358 1.940489 5.453801 5.463700 5.760679 4.345744 6.147225 3.066907 4.698318 6.340400 5.121529 4.362419 6.910548 5.392187 6.741902 6.986911 3.432824 6.246886 7.618097 4.916451 0.000000 1.0791492 0.5709121 0.4598604 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4540 LenP2D= 15566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.47D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.171634351035 -666.195339168849 -0.023704817814 -666.397561125132 -0.202221956283 -666.410768433291 -0.013207308160 -666.418469797166 -0.007701363875 -666.421394247201 -0.002924450035 -666.421485675250 -0.000091428049 -666.421494072049 -0.000008396800 -666.421451307863 0.000042764186 -666.421451422869 -0.000000115006 -666.421451558170 -0.000000135301 -666.421451595557 -0.000000037388 -666.421451601108 -0.000000005551 -666.421451601727 -0.000000000619 -666.421451601809 -0.000000000083 -666.421451601815 -0.000000000005 -666.421451601820 -0.000000000006 -666.421451602 17 6.639400834118e+02 -3.150262473646e+03 1.027277481003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00644642e+00 1.54198563e-01 -1.83235089e-04 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 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021133318 -0.009585304 -0.008709051 0.007065635 -0.015012836 -0.020433914 -0.010358256 -0.011770123 0.025579668 0.009700616 -0.025489243 0.003029006 0.023297257 0.042831604 -0.016891437 -0.017749655 -0.009221521 0.027941323 0.007884043 0.005249224 0.011082951 -0.005399118 0.012459976 0.007467348 0.014640498 0.006350880 -0.008152497 -0.008635283 0.011351310 0.001850813 -0.005708720 0.006681258 -0.003721647 -0.009746647 -0.014311897 0.005004449 0.005115296 0.000330377 0.006110149 0.002391292 0.009292137 0.000608245 -0.003774167 -0.001196013 -0.009176820 -0.002016975 0.003844812 -0.009966292 -0.000240627 -0.003256646 -0.000899155 0.004475313 0.004375415 -0.004334727 0.000498269 0.002550122 0.004586355 0.001838423 -0.000581696 0.001030877 0.001905796 0.004396330 -0.002475854 -0.000114525 -0.000115277 0.002009317 -0.001498630 -0.001680459 -0.004222054 0.006403207 0.000233405 0.003375195 0.001160274 -0.017725835 -0.010692247 0.042831604 0.011084454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -666.434861465614 -666.434902000879 -0.000040535265 -666.434898895916 0.000003104963 -666.434903468750 -0.000004572834 -666.434998833022 -0.000095364272 -666.434998471966 0.000000361056 -666.434999003369 -0.000000531403 -666.434999058807 -0.000000055438 -666.434999063990 -0.000000005182 -666.434999064111 -0.000000000121 -666.434999064124 -0.000000000014 -666.434999064124 0.000000000000 -666.434999064 12 6.634868306987e+02 -3.116872260635e+03 1.010656812184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.817605 -18.791561 -18.776415 -18.762152 -18.746248 -14.076701 -9.982789 -9.965845 -9.957801 -9.954104 -9.951404 -9.879412 -0.999714 -0.966171 -0.946702 -0.927571 -0.907712 -0.818661 -0.723575 -0.683176 -0.632455 -0.577416 -0.548069 -0.524332 -0.509066 -0.478089 -0.466732 -0.450347 -0.425539 -0.420122 -0.411438 -0.387534 -0.382707 -0.374153 -0.361944 -0.360718 -0.330424 -0.323184 -0.313967 -0.305640 -0.289154 -0.269151 -0.261368 -0.255507 -0.242933 -0.236439 -0.225287 -0.210302 -0.077727 0.003769 0.012416 0.044782 0.056109 0.067329 0.084584 0.095604 0.096777 0.120500 0.121526 0.126580 0.131039 0.143933 0.151433 0.158571 0.171524 0.184914 0.189324 0.198170 0.202353 0.224537 0.238999 0.256705 0.281679 0.294948 0.301309 0.324922 0.343740 0.356838 0.360816 0.374985 0.382963 0.391245 0.411315 0.426371 0.431526 0.448826 0.453521 0.481570 0.501563 0.510844 0.532052 0.549996 0.564116 0.604281 0.612453 0.622862 0.644869 0.646056 0.672772 0.683546 0.739432 0.766798 0.781681 0.793787 0.824124 0.832562 0.845755 0.855771 0.888407 0.911153 0.923704 0.935880 0.963350 0.979112 1.006757 1.018291 1.027992 1.064821 1.082354 1.107334 1.114395 1.124829 1.163736 1.195289 1.232765 1.248889 1.311101 1.379332 1.415218 1.560643 1.668949 1.679205 1.718492 1.750327 22.397306 22.485049 22.566269 22.611505 22.625015 22.651054 31.423019 41.416211 41.475189 41.508600 41.516493 41.523395 29.118369 29.118540 29.118370 29.118433 29.118611 22.048563 15.958954 15.957976 15.958409 15.953207 15.960017 15.956066 2.485191 2.377975 2.483786 2.589764 2.660684 2.223172 1.774537 1.681669 1.708669 1.662556 1.579428 1.649569 1.335967 1.569055 1.690391 1.703890 1.681427 1.702108 1.632157 1.519280 1.640118 1.555875 1.394827 1.626586 1.634522 1.879672 1.438931 2.042021 2.133283 2.049976 2.165455 2.096432 2.259991 2.188830 2.233191 2.306916 2.013286 2.625005 1.831895 1.632392 1.820495 1.718997 1.686135 1.424199 1.549699 1.421761 1.667457 1.826580 1.623827 1.676445 1.605742 1.468409 1.577732 1.438584 1.313294 1.514897 1.699645 1.727610 1.965781 2.126858 1.672466 1.349855 1.493478 1.761533 1.971629 1.965952 2.029965 1.649070 1.880603 2.119261 2.411382 1.925462 2.085277 2.311600 1.870836 2.136717 2.000569 2.325545 2.767101 2.002146 2.168087 2.200076 2.463556 2.587923 2.472594 2.431826 2.473043 2.349975 2.515778 2.749989 2.804782 2.647569 2.921229 2.989984 2.957640 3.156888 3.045424 2.826874 2.786022 2.946503 2.771803 2.939575 3.038541 2.648709 2.774715 2.693713 2.844354 2.716940 2.869294 2.758241 2.751658 2.930151 2.743239 2.852707 3.192006 3.340803 3.555073 4.587959 4.920073 4.797228 4.973421 4.806721 57.420245 57.413133 57.396714 57.396769 57.384005 57.377940 80.065994 105.853721 105.849345 105.849200 105.849255 105.847376 6.634868306987D+02 PT1181.600S 2017-12-15T23:10:32.000+01:00 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 25 O O O O O N C C C C C C H H H H H H H H H H H H H -0.479454 -0.479740 -0.442325 -0.465205 -0.399265 -0.027560 -0.124848 -0.096048 -0.063907 -0.205311 -0.759480 -0.242638 0.230859 0.259343 0.241149 0.256113 0.254226 0.210906 0.236263 0.370011 0.267903 0.374543 0.347058 0.358123 0.379282 0.00000 -14.07670 -9.98279 -9.96585 -9.95780 -9.95410 -9.95140 -9.87941 -0.99971 -0.96617 -0.94670 -0.92757 -0.90771 -0.81866 -0.72357 -0.68318 -0.63246 -0.57742 -0.54807 -0.52433 -0.50907 -0.47809 -0.46673 -0.45035 -0.42554 -0.42012 -0.41144 -0.38753 -0.38271 -0.37415 -0.36194 -0.36072 -0.33042 -0.32318 -0.31397 -0.30564 -0.28915 -0.26915 -0.26137 -0.25551 -0.24293 -0.23644 -0.22529 -0.21030 -0.07773 0.00377 0.01242 0.04478 0.05611 0.06733 0.08458 0.09560 0.09678 0.12050 0.12153 0.12658 0.13104 0.14393 0.15143 0.15857 0.17152 0.18491 0.18932 0.19817 0.20235 0.22454 0.23900 0.25671 0.28168 0.29495 0.30131 0.32492 0.34374 0.35684 0.36082 0.37498 0.38296 0.39125 0.41132 0.42637 0.43153 0.44883 0.45352 0.48157 0.50156 0.51084 0.53205 0.55000 0.56412 0.60428 0.61245 0.62286 0.64487 0.64606 0.67277 0.68355 0.73943 0.76680 0.78168 0.79379 0.82412 0.83256 0.84575 0.85577 0.88841 0.91115 0.92370 0.93588 0.96335 0.97911 1.00676 1.01829 1.02799 1.06482 1.08235 1.10733 1.11440 1.12483 1.16374 1.19529 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85952 0.93898 0.92662 1.10800 1.10860 1.22801 0.41566 0.33338 0.44150 1.13231 0.85953 0.93658 0.92923 1.22586 1.09587 1.12605 0.44528 0.33518 0.41455 1.13236 0.85948 0.94597 0.91342 1.14494 1.16585 1.12509 0.36651 0.38969 0.40273 1.13236 0.85948 0.94280 0.92421 1.06061 1.08083 1.29147 0.29300 0.39500 0.48877 1.13254 0.85923 0.96640 0.93744 1.19970 1.07822 1.09537 0.44403 0.31103 0.38980 1.16029 0.82977 0.93618 0.80601 0.82212 0.95305 0.96746 0.20407 0.15951 0.20607 1.17444 0.81402 0.74271 0.57228 0.80410 0.87082 0.87555 0.03981 0.05346 0.15835 1.17444 0.81398 0.74183 0.57242 0.89427 0.82732 0.82832 0.08938 0.12072 0.04481 1.17446 0.81410 0.74458 0.53306 0.84264 0.84467 0.85250 0.11042 0.02490 0.12497 1.17443 0.81407 0.74640 0.56662 0.84990 0.78208 0.92563 0.07974 0.06167 0.19273 1.17423 0.81432 0.72600 0.68833 0.90899 0.88627 0.92124 0.20847 0.17094 0.21234 1.17443 0.81411 0.77767 0.46762 0.80210 0.84167 0.93398 0.16601 0.05342 0.17450 0.51514 0.26455 0.51027 0.22397 0.51952 0.26420 0.51183 0.24335 0.50726 0.24999 0.50887 0.28840 0.50859 0.25487 0.47013 0.15209 0.50209 0.21818 0.47196 0.14696 0.47647 0.17131 0.48291 0.15519 0.48400 0.14277 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 25 O O O O O N C C C C C C H H H H H H H H H H H H H -0.492595 -0.500430 -0.446057 -0.468531 -0.413753 -0.044530 -0.105527 -0.107479 -0.066304 -0.193281 -0.711132 -0.205524 0.220312 0.265757 0.216281 0.244815 0.242758 0.202726 0.236539 0.377787 0.279725 0.381085 0.352224 0.361906 0.373230 0.00000 1.34344112e+00 2.14123956e-01 2.83419437e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4147 0.5442 0.0720 3.4585 -70.3691 -64.2271 -78.1833 2.5712 6.6529 0.2442 0.5574 6.6994 -7.2568 2.5712 6.6529 0.2442 50.3288 1.6956 -12.6054 23.6729 0.0691 4.2539 18.2518 -10.4645 -7.6497 -0.6982 -1746.6317 -761.4580 -387.3520 79.6217 101.4138 105.5369 30.0136 74.7731 27.2378 -331.8267 -411.2100 -216.4087 -7.6097 1.3245 -9.2859 0 -666.4349991 5.195E-9 3.908E-5 0.4144249,4.9808587,-5.3952836,1.9115885,4.9462563,0.1815844 C01 [X(C6H13N1O5)] 1.3434411 0.214124 0.0283419 @ -0.000018164 -0.000064511 0.000024348 -0.000080985 0.000005261 -0.000051798 -0.000021785 -0.000022329 -0.000019930 -0.000017137 0.000012997 0.000045077 -0.000020989 -0.000029625 -0.000021476 0.000051835 0.000001473 -0.000006306 0.000037302 0.000031093 0.000102810 0.000006229 0.000062371 -0.000001792 0.000050918 -0.000016007 -0.000062755 0.000034999 0.000065940 -0.000092916 -0.000039101 0.000009938 -0.000021349 -0.000087245 -0.000151439 0.000028096 0.000004791 -0.000012125 -0.000011360 0.000004772 -0.000015608 0.000000942 0.000006535 0.000005728 0.000028339 -0.000009243 -0.000031770 0.000033605 0.000023293 0.000013967 0.000028686 -0.000003508 -0.000004401 0.000027338 0.000021647 -0.000009566 0.000002424 0.000006235 0.000019330 -0.000041149 0.000025924 0.000033110 0.000003488 0.000006665 0.000005784 0.000013750 -0.000007247 0.000032257 0.000013824 -0.000006659 -0.000015213 -0.000039990 0.000030917 0.000073347 0.000018091 166.06789999999995 AuxInfo=1/0/N:11,12,9,10,7,8,6,3,4,1,2,5/CRV:2.3,7.2/rA:25OOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s9;s6s10;s7;s8;s9;s10;s11;s11;s11;s1;s12;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000236640 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.06789999999995 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,3,4,1,2,5/CRV:2.3,7.2/rA:25OOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s9;s6s10;s7;s8;s9;s10;s11;s11;s11;s1;s12;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19145.inp" -scrdir="/scratch/" chk=000236640-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236640 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 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000077 0.081180 0.026652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.126477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.2936494235 146 340 146 48 48 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 25 25 25 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 0 166.06789999999995 AuxInfo=1/0/N:11,12,9,10,7,8,6,3,4,1,2,5/CRV:2.3,7.2/rA:25OOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s9;s6s10;s7;s8;s9;s10;s11;s11;s11;s1;s12;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.658047 0.000000 2.739360 4.194497 0.000000 4.779133 2.698584 4.928588 0.000000 6.075845 5.133384 6.622614 4.524860 0.000000 5.264374 4.299689 5.426549 3.375586 1.462574 0.000000 1.472585 2.390913 2.453420 3.800953 4.800183 3.865488 0.000000 2.439168 1.475885 3.013477 2.369324 4.738303 3.613532 1.539966 0.000000 2.403556 3.796025 1.472404 4.578985 5.338445 4.278036 1.547181 2.581149 0.000000 3.846606 2.463749 3.924768 1.488523 3.698411 2.410722 2.601736 1.541896 3.274951 0.000000 2.977333 4.939675 2.489797 5.989691 5.829958 5.049772 2.554220 3.937313 1.538538 4.600846 0.000000 4.352565 3.024684 4.913876 2.454573 2.280932 1.310529 3.068303 2.554097 3.879508 1.508821 4.852617 0.000000 2.122867 2.712230 3.418654 4.079794 4.016368 3.354061 1.110023 2.180675 2.193845 2.790723 2.732300 2.661656 0.000000 2.750184 2.128200 2.597339 2.614142 5.684372 4.436003 2.176394 1.108938 2.740717 2.157679 4.218352 3.481841 3.092244 0.000000 3.370007 4.159128 2.055287 4.263290 4.826059 3.648345 2.186428 2.769552 1.104983 2.914967 2.177922 3.509920 2.613463 2.935299 0.000000 4.290507 3.422992 3.633743 2.142763 3.937838 2.490058 2.947273 2.187286 3.063945 1.106787 4.401338 2.148513 3.240038 2.447358 2.383559 0.000000 2.611203 4.990910 2.820436 6.489036 6.497308 5.805250 2.761823 4.242523 2.185093 5.179664 1.104161 5.433314 2.966308 4.509770 3.096203 5.157662 0.000000 3.509678 5.174626 3.446228 6.126838 5.140381 4.581478 2.867263 4.250593 2.193894 4.663332 1.106519 4.568960 2.601716 4.760767 2.508772 4.505888 1.791254 0.000000 3.902920 5.871997 2.685356 6.679790 6.551162 5.715531 3.503567 4.746006 2.173293 5.311381 1.103070 5.664411 3.779162 4.851283 2.533611 4.912788 1.795936 1.793426 0.000000 0.995219 2.067776 3.510824 4.550062 6.181334 5.430820 1.996101 2.417776 3.240854 3.868204 3.935956 4.350998 2.495029 2.786784 4.090124 4.524403 3.569978 4.367215 4.885618 0.000000 4.347873 2.784321 5.487528 2.880269 2.476651 2.128369 3.313917 2.863188 4.437377 2.257201 5.292883 1.100844 2.737153 3.901350 4.295138 3.133727 5.691593 4.963442 6.223934 4.153111 0.000000 3.595275 0.992478 4.825015 2.209657 5.367895 4.507800 3.257881 2.006729 4.547185 2.555536 5.802934 3.220546 3.584166 2.408138 4.760603 3.547816 5.923206 6.038924 6.685048 2.973270 2.989316 0.000000 2.203449 4.032047 0.996154 5.262261 7.096166 5.980612 2.488508 3.142681 1.982718 4.351396 2.743827 5.306799 3.496498 2.729148 2.851697 4.283944 2.671485 3.748030 3.086825 2.947661 5.707535 4.727336 0.000000 5.677380 3.617391 5.667052 0.989968 4.344287 3.258094 4.587178 3.256430 5.246078 2.042929 6.616630 2.640340 4.744041 3.516963 4.760996 2.425088 7.213273 6.656617 7.255619 5.486285 3.152152 3.098416 6.100381 0.000000 6.785935 6.010096 7.053165 5.199762 0.992358 1.940488 5.453800 5.463700 5.760679 4.345744 6.147225 3.066907 4.698318 6.340400 5.121529 4.362420 6.910548 5.392187 6.741902 6.986911 3.432824 6.246887 7.618096 4.916451 0.000000 C6H13NO5 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 0 166.06789999999995 AuxInfo=1/0/N:11,12,9,10,7,8,6,3,4,1,2,5/CRV:2.3,7.2/rA:25OOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;s3s7;s4s8;s9;s6s10;s7;s8;s9;s10;s11;s11;s11;s1;s12;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0791493 0.5709121 0.4598603 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= 4851 NPrTT= 24601 LenC2= 4540 LenP2D= 15566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.47D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.194919826944 -666.183544582483 0.011375244461 -666.399155120378 -0.215610537895 -666.422060942960 -0.022905822582 -666.431555642275 -0.009494699315 -666.434677680837 -0.003122038562 -666.434871807192 -0.000194126355 -666.434888318918 -0.000016511726 -666.434890432518 -0.000002113600 -666.435023451480 -0.000133018963 -666.435023574974 -0.000000123494 -666.435023619843 -0.000000044869 -666.435023657013 -0.000000037170 -666.435023660055 -0.000000003042 -666.435023660416 -0.000000000361 -666.435023660463 -0.000000000048 -666.435023660468 -0.000000000005 -666.435023660 17 6.634867537112e+02 -3.116872133137e+03 1.010656706342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 1.26D+02 4.52D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 3.15D+01 1.14D+00. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 5.79D-02 4.62D-02. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 3.60D-05 9.14D-04. 45 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 2.52D-09 6.65D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 1.31D-13 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 348 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.290 -11.483 103.512 0.436 -0.291 75.996 149.715 -36.335 182.895 0.111 -3.556 132.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT920.200S 2017-12-15T23:14:33.000+01:00 -18.81760 -18.79157 -18.77641 -18.76216 -18.74625 -14.07670 -9.98280 -9.96585 -9.95780 -9.95410 -9.95140 -9.87941 -0.99971 -0.96617 -0.94671 -0.92757 -0.90772 -0.81866 -0.72358 -0.68318 -0.63245 -0.57742 -0.54807 -0.52433 -0.50907 -0.47809 -0.46673 -0.45035 -0.42554 -0.42012 -0.41144 -0.38753 -0.38271 -0.37416 -0.36195 -0.36072 -0.33042 -0.32318 -0.31397 -0.30564 -0.28916 -0.26915 -0.26137 -0.25551 -0.24293 -0.23644 -0.22529 -0.21030 -0.07773 0.00377 0.01241 0.04479 0.05611 0.06733 0.08458 0.09560 0.09678 0.12051 0.12153 0.12658 0.13104 0.14394 0.15143 0.15857 0.17154 0.18491 0.18933 0.19818 0.20235 0.22454 0.23900 0.25670 0.28168 0.29494 0.30131 0.32491 0.34375 0.35686 0.36083 0.37504 0.38297 0.39126 0.41131 0.42638 0.43154 0.44883 0.45352 0.48156 0.50155 0.51085 0.53205 0.55000 0.56411 0.60428 0.61245 0.62287 0.64487 0.64604 0.67277 0.68355 0.73943 0.76679 0.78168 0.79380 0.82412 0.83255 0.84576 0.85577 0.88841 0.91114 0.92370 0.93588 0.96334 0.97910 1.00675 1.01829 1.02800 1.06482 1.08236 1.10734 1.11439 1.12482 1.16374 1.19529 1.23276 1.24889 1.31110 1.37933 1.41523 1.56065 1.66895 1.67922 1.71850 1.75033 22.39731 22.48505 22.56627 22.61150 22.62502 22.65105 31.42301 41.41621 41.47519 41.50860 41.51649 41.52339 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 25 O O O O O N C C C C C C H H H H H H H H H H H H H -0.492613 -0.500471 -0.446096 -0.468515 -0.413755 -0.044534 -0.105506 -0.107442 -0.066232 -0.193279 -0.711123 -0.205524 0.220315 0.265695 0.216254 0.244807 0.242780 0.202723 0.236538 0.377794 0.279739 0.381078 0.352230 0.361910 0.373229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O N C C C C C C -0.114819 -0.119393 -0.093866 -0.106605 -0.040526 -0.044534 0.114809 0.158253 0.150021 0.051528 -0.029082 0.074214 0.00000 -1.34634770e+00 1.67309239e-01 -1.03449104e-01 1.00290037e+02 -1.14834254e+01 1.03512491e+02 4.35624664e-01 -2.90728114e-01 7.59961854e+01 -8.2655 -0.0004 0.0002 0.0008 3.7895 12.0376 27.2022 52.2229 78.4894 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 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|A|A|A 26.5973 52.1414 78.4815 101.5670 143.3140 156.5652 199.8785 216.0004 224.0648 270.5011 279.0448 298.1962 307.2785 315.1010 382.5469 431.6267 448.6288 457.6642 465.5612 509.4304 526.2538 542.2125 553.5085 647.0283 699.8030 822.1729 871.5598 890.1644 910.0164 937.3040 948.2322 966.9575 1017.4155 1034.5773 1041.4424 1093.9890 1114.7579 1116.9691 1188.7306 1193.6794 1201.9258 1221.4736 1278.5321 1281.5118 1304.8611 1309.6848 1330.6078 1339.7192 1368.9551 1372.4021 1387.1416 1390.5703 1395.7935 1466.4599 1478.3366 1592.9760 2974.7766 2985.2109 3003.0332 3022.6217 3033.6275 3081.4747 3093.6423 3104.0128 3491.5423 3502.0617 3549.4931 3559.9602 3579.3723 5.4796 4.4728 5.2415 4.6969 5.5722 3.4762 5.5478 4.4512 1.1057 3.7010 3.4998 2.2862 4.7029 1.5362 4.5224 4.1696 1.1743 2.2208 1.3361 1.3247 2.6489 1.6241 1.9988 3.1719 3.6743 3.5245 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