Gaussian 09 GINC-KIMIK2021 CBGUSER 000015155 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:7,5,6,8,10,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s3s4;s2s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1392.inp" -scrdir="/scratch/" chk=000015155.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 9 10 19 5 6 8 9 7 11 12 7 13 14 15 16 10 17 18 1.2261 1.2224 1.3753 1.3803 1.0142 1.5581 1.5582 1.5345 1.5684 1.5397 1.0935 1.0967 1.5399 1.0967 1.0935 1.0928 1.0959 1.5135 1.0943 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 7 7 13 5 5 5 6 6 15 4 4 4 10 10 17 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 19 19 6 8 9 8 9 9 7 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 10 17 18 17 18 18 3 4 4 3 8 8 115.3634 122.3539 122.2827 86.4636 115.6772 117.3262 115.6755 117.3452 104.4396 87.951 116.7206 114.0023 115.3382 113.4489 108.4197 87.9419 114.0005 116.7254 113.4488 115.3382 108.4237 87.7545 115.7858 113.7248 115.781 113.7187 108.9591 105.4161 112.2295 112.2245 108.574 108.5656 109.6312 125.0502 128.4761 106.4737 126.9473 124.7454 108.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 10 10 19 19 9 9 19 19 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 17 17 18 18 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 1 4 1 4 2 8 2 8 7 11 12 7 11 12 7 11 12 7 13 14 7 13 14 7 13 14 10 17 18 10 17 18 10 17 18 1 3 1 3 1 3 6 15 16 6 15 16 6 15 16 5 15 16 5 15 16 5 15 16 2 3 2 3 2 3 179.9844 -0.0434 0.0109 179.983 -179.9338 0.007 0.0398 179.9806 -23.3348 -140.8138 91.4963 93.5342 -23.9448 -151.6347 -142.4196 100.1015 -27.5884 23.3323 -91.4941 140.8074 -93.5383 151.6353 23.9367 142.3994 27.573 -100.1256 130.4687 12.4576 -111.5329 -130.6035 111.3854 -12.6051 -0.0553 -118.0664 117.9431 50.4858 -129.4851 -50.4115 129.6177 -179.9689 0.0602 23.6007 141.2758 -91.3908 142.3434 -99.9814 27.3519 -91.7499 25.9253 153.2586 -23.5994 -141.2789 91.3979 91.745 -25.9345 -153.2578 -142.3428 99.9777 -27.3456 179.9757 0.0333 -59.5826 120.4749 59.5442 -120.3982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2983 LenP2D= 11053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.84D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00386 0.01033 0.01157 0.01974 0.02281 0.02287 0.02983 0.03342 0.03524 0.04071 0.04659 0.04697 0.04847 0.05250 0.05297 0.05814 0.06117 0.06290 0.07034 0.08045 0.08110 0.08836 0.08937 0.09726 0.10590 0.16003 0.20193 0.22505 0.24253 0.25094 0.25361 0.25388 0.25872 0.27288 0.28252 0.29435 0.31377 0.34049 0.34107 0.34247 0.34326 0.34411 0.34476 0.34666 0.35337 0.45097 0.46161 0.49980 0.89513 0.97542 RFO step: Lambda=-4.05520896D-07. 1 2 0.00046093 0.00000036 0.00000080 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D58 D59 D60 D61 D62 D63 D64 D65 2.36939 2.36523 2.66866 2.66872 1.93362 2.98516 2.98511 2.92635 2.89661 2.95860 2.08358 2.08522 2.95860 2.08523 2.08359 2.08049 2.08591 2.90105 2.08733 2.08736 1.99409 2.14568 2.14342 1.52480 2.04079 2.01424 2.04086 2.01443 1.82953 1.56300 2.02575 1.92938 2.05846 1.95259 1.91221 1.56302 1.92937 2.02580 1.95257 2.05843 1.91220 1.54201 2.04017 1.96023 2.04019 1.96023 1.90132 1.85563 1.97442 1.97424 1.89564 1.89570 1.86606 2.17928 2.22166 1.88224 2.18217 2.23773 1.86328 3.14027 0.00130 -0.00145 -3.14042 -3.14100 -0.00157 0.00072 3.14016 -0.29708 -2.41218 1.67977 1.78030 -0.33480 -2.52604 -2.33893 1.82916 -0.36208 0.29708 -1.67975 2.41218 -1.78023 2.52612 0.33487 2.33876 0.36192 -1.82933 2.25482 0.17575 -1.94933 -2.25598 1.94814 -0.17695 -0.00043 -2.07949 2.07861 0.87286 -2.27143 -0.86813 2.27076 -3.13935 -0.00045 0.29963 2.38573 -1.68131 2.38628 -1.81080 0.40534 -1.65563 0.43047 2.64661 -0.29963 -2.38571 1.68131 1.65563 -0.43045 -2.64662 -2.38635 1.81075 -0.40541 3.14051 0.00116 -1.01277 2.13107 1.01078 -2.12856 0.00001 0.00022 0.00013 0.00000 0.00004 -0.00004 -0.00006 0.00012 -0.00006 0.00006 0.00002 0.00004 0.00007 0.00004 0.00002 0.00001 0.00003 0.00014 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00006 0.00004 -0.00005 -0.00002 0.00006 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00005 -0.00007 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00004 -0.00004 0.00004 -0.00004 -0.00005 -0.00001 -0.00002 -0.00006 0.00004 -0.00014 -0.00016 0.00016 0.00005 0.00004 0.00002 0.00004 0.00005 0.00004 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00007 -0.00005 -0.00001 0.00001 -0.00027 0.00028 -0.00025 0.00022 0.00001 -0.00019 0.00013 -0.00012 0.00025 -0.00007 -0.00003 -0.00018 -0.00013 0.00010 -0.00005 0.00025 -0.00003 -0.00011 0.00014 -0.00010 0.00013 -0.00010 0.00001 -0.00006 -0.00003 0.00002 0.00008 -0.00011 0.00010 0.00004 0.00000 -0.00004 0.00002 -0.00005 0.00003 0.00097 -0.00130 0.00108 -0.00119 -0.00080 0.00136 -0.00091 0.00125 -0.00075 -0.00097 -0.00092 -0.00109 -0.00130 -0.00126 -0.00106 -0.00128 -0.00123 0.00075 0.00089 0.00097 0.00110 0.00125 0.00132 0.00112 0.00126 0.00133 0.00029 0.00025 0.00013 -0.00001 -0.00005 -0.00017 0.00011 0.00007 -0.00005 -0.00154 0.00081 -0.00185 0.00050 -0.00168 0.00066 0.00074 0.00086 0.00090 0.00084 0.00097 0.00101 0.00095 0.00108 0.00112 -0.00074 -0.00087 -0.00091 -0.00097 -0.00110 -0.00114 -0.00082 -0.00096 -0.00100 0.00141 -0.00084 0.00138 -0.00086 0.00148 -0.00077 0.00000 0.00016 0.00016 -0.00002 0.00003 -0.00009 -0.00008 0.00018 -0.00012 0.00015 0.00002 0.00003 0.00015 0.00003 0.00002 0.00002 0.00003 0.00033 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00018 0.00003 -0.00004 0.00002 -0.00012 -0.00004 0.00024 -0.00008 0.00038 -0.00017 -0.00006 -0.00019 0.00024 0.00038 -0.00009 -0.00006 -0.00017 -0.00019 0.00003 -0.00008 0.00011 -0.00009 0.00011 -0.00005 0.00000 0.00005 0.00008 -0.00014 -0.00003 0.00002 0.00003 -0.00014 0.00011 -0.00008 0.00014 -0.00006 0.00054 -0.00021 0.00055 -0.00020 0.00040 -0.00001 0.00039 -0.00002 0.00111 0.00119 0.00120 0.00124 0.00132 0.00132 0.00117 0.00125 0.00125 -0.00111 -0.00120 -0.00119 -0.00125 -0.00134 -0.00134 -0.00109 -0.00118 -0.00117 -0.00040 -0.00026 -0.00039 -0.00014 0.00001 -0.00012 -0.00033 -0.00019 -0.00032 -0.00042 0.00035 -0.00055 0.00022 -0.00044 0.00033 -0.00114 -0.00125 -0.00129 -0.00114 -0.00125 -0.00129 -0.00165 -0.00175 -0.00179 0.00114 0.00124 0.00129 0.00165 0.00175 0.00180 0.00116 0.00125 0.00130 -0.00021 0.00022 -0.00023 0.00020 -0.00029 0.00014 -0.00005 0.00015 0.00015 -0.00008 0.00006 -0.00023 -0.00025 0.00034 -0.00007 0.00019 0.00004 0.00007 0.00020 0.00007 0.00004 0.00003 0.00006 0.00037 0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00020 -0.00023 0.00024 -0.00024 0.00010 -0.00004 0.00006 0.00004 0.00026 0.00008 -0.00013 -0.00023 0.00006 0.00025 0.00001 -0.00011 0.00009 -0.00022 -0.00008 0.00006 0.00001 0.00004 0.00001 -0.00004 -0.00007 0.00002 0.00010 -0.00006 -0.00013 0.00012 0.00007 -0.00014 0.00008 -0.00005 0.00009 -0.00004 0.00151 -0.00151 0.00163 -0.00139 -0.00040 0.00135 -0.00052 0.00123 0.00036 0.00023 0.00028 0.00015 0.00001 0.00007 0.00010 -0.00003 0.00002 -0.00036 -0.00031 -0.00023 -0.00015 -0.00010 -0.00001 0.00003 0.00008 0.00016 -0.00011 0.00000 -0.00026 -0.00015 -0.00004 -0.00030 -0.00023 -0.00012 -0.00037 -0.00196 0.00116 -0.00240 0.00072 -0.00212 0.00099 -0.00041 -0.00039 -0.00039 -0.00030 -0.00028 -0.00028 -0.00069 -0.00068 -0.00067 0.00041 0.00037 0.00038 0.00068 0.00065 0.00066 0.00033 0.00030 0.00031 0.00120 -0.00061 0.00116 -0.00066 0.00119 -0.00063 2.36934 2.36538 2.66881 2.66863 1.93369 2.98493 2.98487 2.92670 2.89655 2.95879 2.08362 2.08530 2.95879 2.08530 2.08363 2.08052 2.08597 2.90142 2.08735 2.08737 1.99415 2.14565 2.14339 1.52500 2.04056 2.01448 2.04063 2.01453 1.82950 1.56306 2.02579 1.92964 2.05853 1.95246 1.91198 1.56308 1.92962 2.02581 1.95246 2.05852 1.91198 1.54193 2.04023 1.96023 2.04023 1.96024 1.90128 1.85556 1.97444 1.97435 1.89558 1.89557 1.86618 2.17935 2.22152 1.88232 2.18212 2.23782 1.86325 -3.14140 -0.00021 0.00018 3.14137 -3.14140 -0.00022 0.00020 3.14138 -0.29672 -2.41195 1.68005 1.78044 -0.33479 -2.52597 -2.33883 1.82913 -0.36206 0.29672 -1.68006 2.41195 -1.78038 2.52603 0.33485 2.33878 0.36201 -1.82917 2.25471 0.17575 -1.94959 -2.25613 1.94810 -0.17724 -0.00066 -2.07961 2.07823 0.87090 -2.27027 -0.87053 2.27148 -3.14147 0.00054 0.29922 2.38534 -1.68170 2.38598 -1.81108 0.40507 -1.65633 0.42979 2.64594 -0.29922 -2.38534 1.68169 1.65631 -0.42980 -2.64596 -2.38602 1.81105 -0.40511 -3.14147 0.00055 -1.01161 2.13041 1.01197 -2.12919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000038 0.002303 0.000461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.344175e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 9 10 19 5 6 8 9 7 11 12 7 13 14 15 16 10 17 18 1.2538 1.2516 1.4122 1.4122 1.0232 1.5797 1.5797 1.5486 1.5328 1.5656 1.1026 1.1035 1.5656 1.1035 1.1026 1.1009 1.1038 1.5352 1.1046 1.1046 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 5 5 5 6 6 8 4 4 4 7 7 11 4 4 4 7 7 13 5 5 5 6 6 15 4 4 4 10 10 17 1 1 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 19 19 6 8 9 8 9 9 7 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 10 17 18 17 18 18 3 4 4 3 8 8 114.2527 122.9384 122.8088 87.3648 116.9287 115.4077 116.9328 115.4184 104.8245 89.5536 116.0669 110.5453 117.9408 111.8753 109.5618 89.5546 110.545 116.0699 111.874 117.9395 109.561 88.3505 116.8929 112.3128 116.8941 112.3127 108.9374 106.3198 113.1257 113.1157 108.6124 108.6158 106.9174 124.8637 127.2915 107.8445 125.0293 128.2122 106.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 19 19 9 9 19 19 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 17 17 18 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 1 4 1 4 2 8 2 8 7 11 12 7 11 12 7 11 12 7 13 14 7 13 14 7 13 14 10 17 18 10 17 18 10 17 18 1 3 1 3 1 3 6 15 16 6 15 16 6 15 16 5 15 16 5 15 16 5 15 16 2 3 2 3 2 -180.0755 0.0745 -0.083 180.067 -179.9663 -0.0898 0.0412 179.9177 -17.0214 -138.2076 96.2438 102.0035 -19.1827 -144.7313 -134.0108 104.8029 -20.7457 17.0214 -96.2427 138.2076 -101.9997 144.7361 19.1865 134.0008 20.7367 -104.813 129.1915 10.0699 -111.6884 -129.2584 111.6201 -10.1383 -0.0246 -119.1462 119.0954 50.0112 -130.1435 -49.7404 130.1049 -179.8713 -0.026 17.1673 136.692 -96.3322 136.7239 -103.7514 23.2244 -94.8608 24.6639 151.6397 -17.1675 -136.6912 96.332 94.8605 -24.6632 -151.64 -136.7279 103.7484 -23.2284 -180.062 0.0667 -58.0275 122.1012 57.9135 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 130.0804 AuxInfo=1/0/N:7,5,6,8,10,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s3s4;s2s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.603767 0.000000 2.308958 2.329773 0.000000 2.521088 3.608805 2.361045 0.000000 3.229186 4.798108 3.622887 1.558095 0.000000 3.229209 4.798947 3.624058 1.558185 2.134500 0.000000 4.112630 5.453114 4.511999 2.150999 1.539704 1.539869 0.000000 3.653413 2.427724 2.346991 1.534519 2.618089 2.618141 3.040177 0.000000 1.226053 3.498470 1.375274 1.568387 2.670409 2.670755 3.556568 2.452522 0.000000 3.492733 1.222396 1.380297 2.424921 3.685469 3.686525 4.388416 1.513513 2.328711 0.000000 3.987993 4.793588 3.997074 2.270589 1.093499 3.089379 2.237747 2.786946 3.323310 3.835522 0.000000 2.937385 5.515365 3.965279 2.240658 1.096695 2.672938 2.217500 3.532553 2.809247 4.356997 1.776608 0.000000 2.937382 5.516319 3.966661 2.240737 2.672930 1.096720 2.217666 3.532612 2.809654 4.358162 3.747543 2.783700 0.000000 3.988089 4.795172 3.999085 2.270724 3.089358 1.093497 2.237894 2.787052 3.323879 3.837430 3.911200 3.747538 1.776672 0.000000 4.651014 6.527585 5.431297 3.101989 2.242456 2.242549 1.092752 4.125621 4.334574 5.435610 2.906449 2.491875 2.491996 2.906513 0.000000 4.980877 5.420757 4.950522 2.685589 2.220263 2.220337 1.095925 3.024223 4.234016 4.515263 2.493524 3.108701 3.108795 2.493563 1.781384 0.000000 4.357880 2.752657 3.072787 2.196087 2.665245 3.304411 3.223893 1.094300 3.202261 2.131510 2.389866 3.646677 4.274865 3.564137 4.282591 2.990421 0.000000 4.356770 2.752338 3.072242 2.196078 3.305386 2.665482 3.225350 1.094367 3.201356 2.131451 3.565515 4.275499 3.646526 2.389938 4.283994 2.992497 1.788801 0.000000 2.626264 2.659436 1.014227 3.340070 4.537657 4.538964 5.484088 3.318380 2.100697 2.104585 4.888043 4.746708 4.748320 4.890339 6.363903 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41.52988 41.53567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76654 -18.76415 -14.05985 -10.02700 -10.02389 -9.93850 -9.92176 -9.90806 -9.90805 -9.90249 -1.00511 -0.98653 -0.89740 -0.80574 -0.71405 -0.63024 -0.61314 -0.58209 -0.57222 -0.50100 -0.46128 -0.45430 -0.45051 -0.41235 -0.40363 -0.39366 -0.37393 -0.36424 -0.36418 -0.34914 -0.30961 -0.30867 -0.29418 -0.28217 -0.26540 -0.24170 -0.21687 -0.07053 -0.02284 0.05188 0.06049 0.07083 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3.974588 4.907635 4.045514 2.289510 3.125355 1.102587 2.298802 2.820071 3.317936 3.900226 3.919332 3.812310 1.802222 0.000000 4.415932 6.750808 5.449765 3.150307 2.285295 2.285307 1.100946 4.304073 4.232021 5.577751 3.004194 2.511885 2.511879 3.004179 0.000000 4.917656 5.807171 5.129875 2.790013 2.231999 2.231996 1.103814 3.306532 4.263887 4.798455 2.533783 3.109938 3.109925 2.533770 1.794230 0.000000 4.393763 2.838769 3.113743 2.227484 2.734272 3.368673 3.446535 1.104565 3.214399 2.158524 2.441076 3.668294 4.308789 3.593546 4.518773 3.310024 0.000000 4.392411 2.838219 3.112824 2.227374 3.369017 2.734279 3.447005 1.104581 3.213960 2.158580 3.594030 4.308968 3.668106 2.441106 4.519213 3.310771 1.774890 0.000000 2.690661 2.690135 1.023230 3.364152 4.558742 4.558126 5.544921 3.351640 2.147718 2.146466 4.943052 4.640960 4.640168 4.942088 6.351596 6.136201 4.042005 4.040616 0.000000 2.2879433 1.0765327 0.8336957 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2979 LenP2D= 10998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.71D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.464146264450 -476.537121536414 -0.072975271963 -476.646774822771 -0.109653286357 -476.024385654939 0.622389167832 -476.686121222134 -0.661735567194 -476.738416020379 -0.052294798245 -476.741250534195 -0.002834513816 -476.741382033011 -0.000131498817 -476.741385473081 -0.000003440070 -476.741313482910 0.000071990171 -476.741313581438 -0.000000098528 -476.741313639803 -0.000000058365 -476.741313783181 -0.000000143378 -476.741313792079 -0.000000008898 -476.741313792224 -0.000000000146 -476.741313792270 -0.000000000045 -476.741313792278 -0.000000000008 -476.741313792280 -0.000000000002 -476.741313792 18 4.751485931744e+02 -2.179087419452e+03 6.943021235728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25693455. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.99985972e-01 5.19953038e-01 -4.96566922e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016437487 -0.036292613 0.000022440 -0.045998898 0.015073872 -0.000041147 -0.021124355 -0.010858933 -0.000027468 -0.006407923 -0.023572443 0.000065360 -0.003161374 0.008212164 -0.014639311 -0.003135798 0.008206483 0.014550234 0.021769939 -0.006658494 0.000051691 0.008570003 -0.007285774 -0.000011635 0.019366442 0.038585975 -0.000040373 0.024445587 0.009553786 0.000103080 -0.004644867 0.001268300 -0.007021832 0.000532847 -0.004916184 0.002987352 0.000525353 -0.004899605 -0.002992179 -0.004641449 0.001267719 0.007022134 0.006969964 0.001583103 -0.000006631 -0.002489835 0.003899429 -0.000000356 -0.000347702 0.006122614 -0.002627632 -0.000356207 0.006087548 0.002608390 -0.006309215 -0.005376946 -0.000002116 0.045998898 0.012780783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.751050216960 -476.751064477919 -0.000014260959 -476.751064207761 0.000000270158 -476.751064576029 -0.000000368268 -476.751064610101 -0.000000034072 -476.751064616936 -0.000000006835 -476.751064617082 -0.000000000146 -476.751064617110 -0.000000000028 -476.751064617105 0.000000000005 -476.751064617 9 4.745519219064e+02 -2.165502455775e+03 6.879259757736e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25692671. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767793 -18.767786 -14.061442 -10.032421 -10.026819 -9.943310 -9.929617 -9.914080 -9.914077 -9.908426 -0.988033 -0.970685 -0.882275 -0.794225 -0.709212 -0.630850 -0.612240 -0.572441 -0.568328 -0.497156 -0.461676 -0.445333 -0.444721 -0.412444 -0.402994 -0.387468 -0.374207 -0.362763 -0.358931 -0.347826 -0.309611 -0.302483 -0.297932 -0.281413 -0.261429 -0.243539 -0.218755 -0.078704 -0.034033 0.044797 0.055821 0.067830 0.084786 0.088541 0.103368 0.118167 0.130877 0.146016 0.149826 0.164053 0.167162 0.189246 0.200670 0.204613 0.218044 0.222445 0.238060 0.252305 0.257377 0.279452 0.280544 0.298596 0.303620 0.323327 0.324962 0.340084 0.355918 0.379244 0.379373 0.392991 0.398288 0.437757 0.452995 0.471056 0.478417 0.482131 0.511422 0.517002 0.522029 0.550146 0.584114 0.606101 0.700892 0.756368 0.763244 0.773325 0.785462 0.811378 0.854167 0.865565 0.889485 0.918933 0.955463 0.960855 0.974860 0.997657 1.049312 1.061085 1.108925 1.127632 1.149117 1.214267 1.253648 1.331416 1.382375 1.423226 1.652602 1.685328 22.343239 22.440142 22.532912 22.567691 22.583005 22.657392 22.684415 31.444173 41.522686 41.536984 29.117135 29.117150 22.043302 15.957783 15.956412 15.957532 15.954825 15.957408 15.957622 15.958482 2.407116 2.657527 2.222974 1.393175 1.489639 1.838282 1.364518 1.609947 1.471213 1.435426 1.306351 1.155191 1.098257 1.662959 1.865457 1.233239 2.193345 1.726189 1.493688 1.145451 1.469440 1.393567 1.374209 1.440958 2.172299 2.272446 2.405445 2.213768 2.049218 1.160993 1.327614 1.143341 1.396138 1.302163 1.281311 1.335630 1.134720 1.924253 1.635265 1.342609 1.228452 1.235433 1.398633 1.095035 1.343643 2.027587 1.350707 1.223796 2.119862 1.318231 1.837893 2.048507 1.822256 1.779601 1.444838 1.364619 2.771219 1.598944 2.095278 1.210982 2.331215 1.912126 2.712361 2.102849 1.956178 3.248536 3.186527 1.777243 2.302109 1.973727 1.951174 2.084759 2.511144 2.587070 2.284125 2.780249 2.674308 3.002875 2.736607 2.742743 2.895220 2.905495 2.794767 3.109130 3.010662 3.040033 2.652650 2.560268 2.622814 2.664463 2.900758 2.559534 2.822104 3.341816 3.399252 2.855613 5.128078 5.154861 57.413184 57.406374 57.412658 57.401773 57.400107 57.391197 57.364038 80.076287 105.844328 105.843835 4.745519219064D+02 PT539.800S 2017-04-22T07:36:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.183665 -0.179148 -0.330172 0.284208 -0.544903 -0.544879 -0.450384 -0.602627 0.069374 0.135502 0.235533 0.258759 0.258739 0.235544 0.246036 0.226530 0.268959 0.269018 0.347576 0.00000 -9.94331 -9.92962 -9.91408 -9.91408 -9.90843 -0.98803 -0.97069 -0.88228 -0.79423 -0.70921 -0.63085 -0.61224 -0.57244 -0.56833 -0.49716 -0.46168 -0.44533 -0.44472 -0.41244 -0.40299 -0.38747 -0.37421 -0.36276 -0.35893 -0.34783 -0.30961 -0.30248 -0.29793 -0.28141 -0.26143 -0.24354 -0.21876 -0.07870 -0.03403 0.04480 0.05582 0.06783 0.08479 0.08854 0.10337 0.11817 0.13088 0.14602 0.14983 0.16405 0.16716 0.18925 0.20067 0.20461 0.21804 0.22244 0.23806 0.25231 0.25738 0.27945 0.28054 0.29860 0.30362 0.32333 0.32496 0.34008 0.35592 0.37924 0.37937 0.39299 0.39829 0.43776 0.45299 0.47106 0.47842 0.48213 0.51142 0.51700 0.52203 0.55015 0.58411 0.60610 0.70089 0.75637 0.76324 0.77332 0.78546 0.81138 0.85417 0.86556 0.88948 0.91893 0.95546 0.96085 0.97486 0.99766 1.04931 1.06108 1.10893 1.12763 1.14912 1.21427 1.25365 1.33142 1.38237 1.42323 1.65260 1.68533 22.34324 22.44014 22.53291 22.56769 22.58301 22.65739 22.68441 31.44417 41.52269 41.53698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76779 -18.76779 -14.06144 -10.03242 -10.02682 -9.94331 -9.92962 -9.91408 -9.91408 -9.90843 -0.98803 -0.97069 -0.88228 -0.79423 -0.70921 -0.63085 -0.61224 -0.57244 -0.56833 -0.49716 -0.46168 -0.44533 -0.44472 -0.41244 -0.40299 -0.38747 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13253 0.85915 0.97761 0.85264 1.27414 1.09038 1.00882 0.40885 0.23578 0.36502 1.13254 0.85914 0.97955 0.84511 1.08862 1.27836 1.00571 0.23968 0.40914 0.35986 1.15923 0.83101 0.83844 0.70061 0.99195 0.99211 1.12353 0.13292 0.12625 0.47206 1.17435 0.81399 0.72856 0.53064 0.87878 0.84012 0.86692 -0.08431 -0.05518 0.00869 1.17434 0.81420 0.72882 0.65624 0.82888 0.93388 0.87699 0.09709 0.25020 0.16204 1.17434 0.81420 0.72882 0.65623 0.82882 0.93392 0.87701 0.09706 0.25009 0.16218 1.17432 0.81432 0.72851 0.61534 0.90225 0.91588 0.82640 0.20754 0.16066 0.08718 1.17422 0.81415 0.72436 0.69410 0.84489 0.90858 0.94497 0.05167 0.16247 0.28628 1.17461 0.81397 0.79868 0.24009 0.84164 0.91360 0.71088 0.14537 0.09458 0.17589 1.17462 0.81410 0.79792 0.23733 0.90840 0.84064 0.71093 0.07923 0.11734 0.16044 0.51583 0.24961 0.51048 0.23725 0.51046 0.23721 0.51583 0.24960 0.51640 0.24333 0.51404 0.26944 0.50621 0.22867 0.50619 0.22855 0.48248 0.17142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.204942 -0.197711 -0.368102 0.297442 -0.522673 -0.522670 -0.432412 -0.605695 0.090705 0.159058 0.234553 0.252271 0.252329 0.234573 0.240266 0.216519 0.265126 0.265264 0.346099 0.00000 8.54639016e-01 5.93724306e-01 -7.17906959e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1723 1.5091 -0.0018 2.6450 -66.0907 -64.5413 -56.7475 9.7578 0.0013 0.0024 -3.6309 -2.0815 5.7123 9.7578 0.0013 0.0024 25.8422 13.0413 0.0176 -10.2645 -31.3797 -0.0009 -5.4338 -0.9839 -0.0024 0.0106 -1248.2402 -540.3531 -182.6562 65.0494 0.0629 22.4547 0.0357 0.0507 0.0386 -272.4166 -222.0026 -106.0012 -0.0112 0.0123 -6.9745 0 -476.7510646 5.929E-9 9.708E-5 -2.6994488,-1.5475172,4.246966,7.2546598,0.0009383,0.0017503 C01 [X(C7H9N1O2)] 0.854639 0.5937243 -0.0007179 @ 0.000020972 0.000003340 -0.000121141 -0.000212882 0.000059400 -0.000088833 -0.000100072 0.000066259 -0.000149968 0.000200847 -0.000212418 -0.000120598 -0.000149315 0.000051019 0.000047533 -0.000148764 0.000016956 -0.000041190 0.000113871 -0.000010732 -0.000005571 0.000090795 0.000149040 -0.000097153 0.000089642 0.000039492 0.000336626 0.000086005 -0.000111387 0.000265093 -0.000002299 -0.000011623 -0.000029314 0.000028944 -0.000021131 -0.000033745 0.000021276 -0.000023368 0.000032940 -0.000010882 -0.000010675 0.000025954 0.000013473 -0.000002598 0.000002862 0.000008960 0.000029827 -0.000001261 0.000009569 0.000018092 -0.000014243 -0.000031876 -0.000004126 0.000011392 -0.000028265 -0.000025367 -0.000019383 130.0804 AuxInfo=1/0/N:7,5,6,8,10,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s3s4;s2s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000015155 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:7,5,6,8,10,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s3s4;s2s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1841.inp" -scrdir="/scratch/" chk=000015155-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 000015155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000337 0.000095 0.003324 0.001077 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.305026e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.2735044676 118 276 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,5,6,8,10,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s3s4;s2s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.692199 0.000000 2.364459 2.364341 0.000000 2.500092 3.692076 2.381277 0.000000 3.166076 4.906824 3.647396 1.579680 0.000000 3.164656 4.906885 3.647217 1.579655 2.182026 0.000000 3.976056 5.700273 4.587388 2.215407 1.565624 1.565622 0.000000 3.667648 2.510073 2.366717 1.548559 2.666295 2.666332 3.225480 0.000000 1.253826 3.563079 1.412195 1.532821 2.631109 2.631243 3.511617 2.441767 0.000000 3.564301 1.251627 1.412223 2.467960 3.747213 3.747732 4.558978 1.535172 2.372143 0.000000 3.976593 4.907454 4.045744 2.289493 1.102583 3.125334 2.298815 2.819941 3.317699 3.899262 0.000000 2.772309 5.519209 3.878623 2.221816 1.103452 2.738745 2.226239 3.524607 2.682806 4.327184 1.802227 0.000000 2.770165 5.519291 3.878408 2.221793 2.738731 1.103454 2.226222 3.524649 2.682982 4.327786 3.812284 2.879469 0.000000 3.974589 4.907635 4.045514 2.289510 3.125355 1.102587 2.298801 2.820070 3.317936 3.900226 3.919331 3.812309 1.802222 0.000000 4.415933 6.750808 5.449764 3.150307 2.285294 2.285307 1.100945 4.304072 4.232021 5.577751 3.004194 2.511884 2.511879 3.004178 0.000000 4.917657 5.807171 5.129874 2.790013 2.231999 2.231995 1.103815 3.306531 4.263886 4.798455 2.533783 3.109938 3.109925 2.533769 1.794230 0.000000 4.393763 2.838768 3.113742 2.227484 2.734273 3.368674 3.446535 1.104565 3.214399 2.158524 2.441077 3.668295 4.308790 3.593546 4.518773 3.310024 0.000000 4.392411 2.838219 3.112824 2.227374 3.369017 2.734279 3.447005 1.104581 3.213960 2.158580 3.594030 4.308968 3.668107 2.441107 4.519213 3.310771 1.774890 0.000000 2.690661 2.690135 1.023230 3.364151 4.558742 4.558126 5.544921 3.351639 2.147719 2.146466 4.943052 4.640960 4.640168 4.942088 6.351595 6.136201 4.042005 4.040616 0.000000 C7H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,5,6,8,10,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:19O1O1NCCCCCC3C3HHHHHHHHH/rB:;;;s4;s4;s5s6;s4;s1s3s4;s2s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.2879435 1.0765326 0.8336956 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= 3081 NPrTT= 15813 LenC2= 2979 LenP2D= 10998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.71D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.478872360219 -476.540200933936 -0.061328573717 -476.648388454115 -0.108187520180 -476.021248989066 0.627139465049 -476.699911350849 -0.678662361783 -476.743271790376 -0.043360439527 -476.750700987697 -0.007429197321 -476.751008111159 -0.000307123462 -476.751017688669 -0.000009577510 -476.751019099586 -0.000001410917 -476.751065610570 -0.000046510984 -476.751065732178 -0.000000121608 -476.751065696320 0.000000035858 -476.751065787131 -0.000000090811 -476.751065796321 -0.000000009190 -476.751065796434 -0.000000000113 -476.751065796465 -0.000000000031 -476.751065796465 0.000000000000 -476.751065796 18 4.745519166643e+02 -2.165502479894e+03 6.879259929657e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25692867. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25689524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 1.36D+02 7.73D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 5.48D+01 1.76D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 1.80D-01 5.84D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 9.97D-05 1.34D-03. 35 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 2.17D-08 1.73D-05. 7 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 2.13D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 9.09D-16 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.022 -5.652 84.779 0.002 0.002 60.651 171.605 -33.909 165.723 0.007 0.014 96.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT523.500S 2017-04-22T07:39:14.000+02:00 -18.76779 -18.76779 -14.06144 -10.03242 -10.02682 -9.94331 -9.92962 -9.91408 -9.91408 -9.90843 -0.98803 -0.97069 -0.88228 -0.79423 -0.70921 -0.63085 -0.61224 -0.57244 -0.56833 -0.49716 -0.46168 -0.44533 -0.44472 -0.41244 -0.40299 -0.38747 -0.37421 -0.36276 -0.35893 -0.34783 -0.30961 -0.30248 -0.29793 -0.28141 -0.26143 -0.24354 -0.21876 -0.07870 -0.03403 0.04480 0.05582 0.06783 0.08479 0.08854 0.10337 0.11817 0.13088 0.14602 0.14983 0.16405 0.16716 0.18924 0.20067 0.20461 0.21804 0.22245 0.23806 0.25230 0.25738 0.27945 0.28054 0.29860 0.30362 0.32333 0.32496 0.34008 0.35592 0.37924 0.37937 0.39299 0.39829 0.43776 0.45299 0.47106 0.47842 0.48213 0.51142 0.51701 0.52203 0.55015 0.58412 0.60610 0.70089 0.75637 0.76324 0.77333 0.78546 0.81138 0.85417 0.86557 0.88948 0.91893 0.95546 0.96085 0.97486 0.99766 1.04931 1.06108 1.10893 1.12763 1.14911 1.21427 1.25365 1.33141 1.38237 1.42323 1.65260 1.68533 22.34324 22.44014 22.53291 22.56769 22.58301 22.65739 22.68442 31.44417 41.52269 41.53698 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.204941 -0.197713 -0.368099 0.297443 -0.522687 -0.522685 -0.432408 -0.605702 0.090704 0.159060 0.234560 0.252274 0.252331 0.234579 0.240268 0.216520 0.265129 0.265268 0.346099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.204941 -0.197713 -0.022001 0.297443 -0.035854 -0.035774 0.024381 -0.075305 0.090704 0.159060 0.00000 -8.59702777e-01 -5.86369912e-01 -4.97978155e-04 1.01022384e+02 -5.65170701e+00 8.47789055e+01 1.86438424e-03 1.70990637e-03 6.06510335e+01 -20.3061 -0.0008 -0.0008 -0.0006 5.0618 10.8454 24.9175 95.2195 149.1091 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 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 22.2238 95.2170 149.1085 202.0591 281.3343 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