Gaussian 09 GINC-KIMIK2063 CBGUSER 000292205 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.0843 0 1 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/CRV:3.2,6.3,7.1,8.2/rA:18NN2N1CCCCC3C2HHHHHHHHH/rB:;;;s1s4;;s1s6;s2s4s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10318.inp" -scrdir="/scratch/" chk=000292205.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 (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 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 5 7 17 8 18 9 5 8 9 10 11 12 7 8 13 14 15 16 1.4914 1.4935 1.026 1.2828 1.0161 1.1548 1.5492 1.5321 1.461 1.1304 1.1141 1.1126 1.5382 1.5104 1.1052 1.1151 1.1119 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 8 5 5 5 8 8 9 1 1 1 4 4 11 7 7 7 8 8 13 1 1 1 6 6 15 2 2 4 1 1 1 2 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 7 17 17 18 8 9 10 9 10 10 4 11 12 11 12 12 8 13 14 13 14 14 6 15 16 15 16 16 4 6 6 112.1521 109.7009 109.9762 120.0742 109.7661 111.2849 108.6279 109.7107 109.2423 108.1641 110.2269 107.6387 113.6538 109.552 108.4416 107.2342 110.4744 110.1145 109.2799 112.1497 108.7699 105.9114 109.4608 113.3918 107.4327 109.7317 109.545 107.1817 117.5547 128.2338 114.207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 3 3 9 9 4 4 14 14 -1 -2 180.5687 estimate D2E/DX2|estimate D2E/DX2 180.1798 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 7 7 7 17 17 17 5 5 5 17 17 17 18 18 8 8 8 9 9 9 10 10 10 5 5 9 9 10 10 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 11 12 4 11 12 6 15 16 6 15 16 4 6 1 11 12 1 11 12 1 11 12 2 6 2 6 2 6 1 15 16 1 15 16 1 15 16 2 4 2 4 2 4 -60.4341 -179.8673 61.5334 177.0477 57.6145 -60.9847 61.0648 -61.8222 179.9368 -176.5732 60.5397 -57.7013 -179.6334 -0.4562 53.4387 171.7033 -71.5624 -68.204 50.0607 166.795 172.8244 -68.911 47.8234 127.9942 -51.2972 -109.4254 71.2832 8.9857 -170.3057 -55.5466 69.4884 -173.102 -179.9721 -54.9371 62.4725 64.0889 -170.8761 -53.4665 -126.5378 52.6624 -3.2857 175.9145 113.5195 -67.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2576 LenP2D= 9683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.08D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00510 0.00678 0.00914 0.01829 0.02832 0.03749 0.04313 0.04636 0.05174 0.05523 0.05789 0.06096 0.06639 0.06743 0.07562 0.07939 0.08569 0.08611 0.08872 0.09043 0.09398 0.11088 0.12680 0.13973 0.15761 0.16673 0.18170 0.22175 0.24722 0.25260 0.27326 0.28191 0.29662 0.30489 0.31671 0.32128 0.32189 0.32282 0.32324 0.32431 0.32671 0.33102 0.36413 0.42931 0.44001 0.68212 1.26008 RFO step: Lambda=-5.56512519D-07. 1 2 3 0.00093452 0.00000139 0.00000000 0.00000411 0.00000400 0.00000400 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.76504 2.77327 1.93068 2.46765 1.97301 2.25516 2.96378 2.91014 2.78935 2.08863 2.08481 2.11232 2.94891 2.87559 2.08933 2.09033 2.11342 2.08645 2.00777 2.02017 2.02560 1.95847 1.88887 1.93603 1.92072 1.94390 1.87311 1.90023 1.90478 1.91462 1.98301 1.91754 1.85444 1.88817 1.91103 1.92683 1.88439 1.93130 1.91023 1.89935 1.90353 1.97202 1.90494 1.88922 1.91112 1.88233 2.04705 2.23590 1.99764 3.15593 3.14806 -1.07883 3.10266 0.98696 2.76477 0.66307 -1.45263 1.06204 -1.03978 -3.13387 -2.78378 1.39758 -0.69652 -3.10083 -0.04148 0.95092 3.05082 -1.19372 -1.18647 0.91343 2.95207 2.99277 -1.19051 0.84813 2.13416 -0.93636 -2.01644 1.19622 0.06185 -3.00868 -0.93222 1.21974 -3.01565 -3.06265 -0.91069 1.13710 1.14621 -2.98501 -0.93722 -2.12889 0.93242 -0.00113 3.06018 2.09190 -1.12998 -0.00008 -0.00005 0.00000 -0.00013 0.00002 0.00007 0.00013 0.00007 -0.00009 0.00001 0.00000 0.00001 -0.00001 0.00009 0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00004 0.00004 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00007 -0.00003 0.00003 -0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00005 -0.00010 0.00007 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00017 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00008 -0.00003 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00005 0.00006 -0.00005 0.00003 -0.00008 -0.00004 -0.00027 -0.00009 -0.00006 -0.00009 -0.00006 -0.00007 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00006 0.00005 -0.00009 0.00002 -0.00001 -0.00001 -0.00006 0.00030 0.00018 -0.00034 0.00027 -0.00003 -0.00014 -0.00004 0.00002 -0.00007 -0.00004 -0.00011 0.00019 0.00001 0.00005 -0.00009 0.00018 -0.00030 -0.00001 0.00007 0.00005 0.00000 -0.00028 0.00014 -0.00013 0.00016 0.00005 0.00006 -0.00043 -0.00023 0.00044 0.00021 0.00018 -0.00063 -0.00055 -0.00048 -0.00117 -0.00109 -0.00102 0.00090 0.00080 0.00072 0.00149 0.00139 0.00131 0.00266 -0.00050 -0.00069 -0.00085 -0.00093 -0.00080 -0.00096 -0.00104 -0.00060 -0.00076 -0.00084 -0.00130 0.00145 -0.00118 0.00157 -0.00129 0.00147 0.00006 0.00016 0.00035 0.00004 0.00014 0.00033 0.00021 0.00032 0.00051 0.00199 -0.00113 0.00178 -0.00134 0.00187 -0.00125 -0.00031 0.00008 0.00011 -0.00023 0.00002 0.00012 0.00044 0.00024 -0.00031 0.00009 0.00002 -0.00003 -0.00025 0.00026 0.00018 0.00000 0.00007 0.00004 0.00002 -0.00045 -0.00036 0.00074 0.00030 0.00004 -0.00030 -0.00009 0.00010 -0.00005 0.00021 0.00014 -0.00019 -0.00007 -0.00023 0.00012 0.00039 0.00011 0.00036 -0.00007 -0.00055 -0.00025 0.00050 -0.00011 0.00012 -0.00023 -0.00005 -0.00024 0.00055 0.00024 -0.00086 0.00004 -0.00037 0.00099 0.00086 0.00073 0.00217 0.00204 0.00190 -0.00104 -0.00102 -0.00073 -0.00226 -0.00224 -0.00195 0.00119 0.00007 0.00029 0.00055 0.00053 0.00018 0.00044 0.00043 0.00041 0.00068 0.00066 -0.00126 -0.00033 -0.00107 -0.00014 -0.00112 -0.00019 0.00008 0.00010 -0.00034 -0.00017 -0.00014 -0.00058 -0.00015 -0.00013 -0.00057 0.00122 0.00018 0.00157 0.00053 0.00088 -0.00016 -0.00034 -0.00019 0.00002 -0.00029 -0.00008 0.00006 0.00037 0.00025 -0.00028 0.00007 0.00002 -0.00001 -0.00019 0.00031 0.00009 0.00001 0.00006 0.00003 -0.00004 -0.00017 -0.00021 0.00040 0.00056 0.00001 -0.00044 -0.00013 0.00011 -0.00012 0.00018 0.00003 0.00000 -0.00007 -0.00018 0.00003 0.00057 -0.00019 0.00035 0.00001 -0.00050 -0.00024 0.00022 0.00003 -0.00001 -0.00007 0.00000 -0.00018 0.00013 0.00001 -0.00042 0.00025 -0.00020 0.00035 0.00031 0.00025 0.00099 0.00094 0.00089 -0.00014 -0.00023 -0.00002 -0.00076 -0.00085 -0.00064 0.00385 -0.00043 -0.00040 -0.00030 -0.00040 -0.00062 -0.00052 -0.00062 -0.00018 -0.00008 -0.00018 -0.00256 0.00112 -0.00225 0.00143 -0.00241 0.00128 0.00013 0.00026 0.00001 -0.00013 0.00000 -0.00025 0.00006 0.00019 -0.00006 0.00321 -0.00095 0.00336 -0.00080 0.00274 -0.00142 2.76470 2.77309 1.93070 2.46736 1.97294 2.25522 2.96415 2.91039 2.78907 2.08870 2.08483 2.11230 2.94872 2.87590 2.08942 2.09034 2.11348 2.08648 2.00772 2.02000 2.02539 1.95888 1.88944 1.93605 1.92028 1.94377 1.87322 1.90011 1.90496 1.91464 1.98301 1.91747 1.85426 1.88820 1.91159 1.92665 1.88475 1.93131 1.90973 1.89910 1.90376 1.97205 1.90493 1.88915 1.91112 1.88216 2.04718 2.23591 1.99722 3.15618 3.14786 -1.07848 3.10297 0.98721 2.76575 0.66402 -1.45174 1.06190 -1.04001 -3.13389 -2.78455 1.39673 -0.69716 -3.09698 -0.04191 0.95052 3.05052 -1.19412 -1.18709 0.91291 2.95145 2.99259 -1.19059 0.84795 2.13160 -0.93524 -2.01869 1.19765 0.05944 -3.00740 -0.93209 1.22001 -3.01564 -3.06278 -0.91069 1.13685 1.14627 -2.98482 -0.93728 -2.12568 0.93147 0.00223 3.05937 2.09464 -1.13140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000043 0.004736 0.000934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148483e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 6 7 7 5 7 17 8 18 9 5 8 9 10 11 12 7 8 13 14 15 16 1.4632 1.4676 1.0217 1.3058 1.0441 1.1934 1.5684 1.54 1.4761 1.1053 1.1032 1.1178 1.5605 1.5217 1.1056 1.1062 1.1184 1.1041 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 5 5 7 8 5 5 5 8 8 9 1 1 1 4 4 11 7 7 7 8 8 13 1 1 1 6 6 15 2 2 4 1 1 1 2 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 7 17 17 18 8 9 10 9 10 10 4 11 12 11 12 12 8 13 14 13 14 14 6 15 16 15 16 16 4 6 6 115.0366 115.7474 116.0581 112.2122 108.2245 110.9265 110.0489 111.3771 107.3211 108.8751 109.1361 109.6995 113.618 109.8667 106.2514 108.1844 109.4939 110.3995 107.9679 110.6553 109.4481 108.8246 109.0643 112.9885 109.1452 108.2441 109.4992 107.8498 117.2872 128.1074 114.4565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001 A32 3 9 4 14 -1 180.8217 -DE/DX|=|0.0001 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 7 7 7 17 17 17 5 5 5 17 17 17 18 18 8 8 8 9 9 9 10 10 10 5 5 9 9 10 10 8 8 8 13 13 13 14 14 14 7 7 13 13 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 11 12 4 11 12 6 15 16 6 15 16 4 6 1 11 12 1 11 12 1 11 12 2 6 2 6 2 6 1 15 16 1 15 16 1 15 16 2 4 2 4 2 -61.8125 177.7694 56.5485 158.4094 37.9914 -83.2296 60.8507 -59.5749 -179.5577 -159.4991 80.0753 -39.9075 -177.6647 -2.3766 54.4836 174.7991 -68.3953 -67.9797 52.3357 169.1413 171.4732 -68.2113 48.5943 122.2785 -53.6496 -115.5336 68.5383 3.5436 -172.3845 -53.4121 69.8862 -172.7842 -175.477 -52.1787 65.1509 65.6731 -171.0286 -53.6989 -121.9763 53.4236 -0.0648 175.3351 119.8569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 114.0843 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/CRV:3.2,6.3,7.1,8.2/rA:18NN2N1CCCCC3C2HHHHHHHHH/rB:;;;s1s4;;s1s6;s2s4s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.098406 0.000000 3.807574 4.275097 0.000000 2.494392 2.410618 2.615789 0.000000 1.491398 3.532653 3.492116 1.549215 0.000000 2.475316 2.514968 3.878848 2.554692 2.944334 0.000000 1.493494 3.591581 4.501521 2.958239 2.476801 1.538167 0.000000 2.881864 1.282765 3.451893 1.532091 2.520464 1.510433 2.504535 0.000000 3.021925 3.328786 1.154803 1.461020 2.485543 3.092774 3.668415 2.447813 0.000000 3.459162 2.504979 3.152566 1.130447 2.190156 3.507999 3.933950 2.183297 2.107661 0.000000 2.114791 4.454076 3.464067 2.190073 1.114067 3.935686 3.420526 3.482971 2.671092 2.579357 0.000000 2.189408 3.578486 4.493832 2.174477 1.112565 3.397887 2.804051 2.843089 3.417190 2.420953 1.792598 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2S 18 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15945 0.83092 0.84136 0.77775 1.02715 0.93524 1.05617 0.23904 0.14050 0.27082 1.15974 0.83042 0.88909 0.74831 0.97391 0.94985 1.01749 0.26811 0.08982 0.32696 1.16035 0.82966 0.94756 0.72080 0.97434 0.84419 0.93094 0.17480 0.20731 0.18755 1.17426 0.81402 0.72890 0.61317 0.85855 0.90555 0.89848 0.05798 -0.00418 0.11220 1.17435 0.81425 0.72986 0.66634 0.88648 0.88262 0.85212 0.16960 0.15361 0.13136 1.17423 0.81416 0.72399 0.63634 0.89809 0.89893 0.89473 0.16565 0.11509 0.16367 1.17434 0.81428 0.73132 0.63360 0.86322 0.84144 0.91884 0.13738 0.09504 0.19644 1.17454 0.81398 0.77376 0.34770 0.80567 0.88610 0.81985 0.13052 0.02423 0.15483 1.17459 0.81371 0.78114 0.31938 0.88473 0.80352 0.85888 0.16558 0.21458 0.17454 0.49328 0.22817 0.51079 0.25127 0.51304 0.27090 0.51098 0.27056 0.50180 0.23901 0.51428 0.28789 0.51259 0.25788 0.50896 0.21803 0.51050 0.25830 5.2893 0.4537 1.4650 5.5072 -58.0101 -52.7930 -53.6558 1.3510 -6.1265 7.6113 -3.1905 2.0267 1.1638 1.3510 -6.1265 7.6113 17.0068 1.6924 1.1443 12.3606 -5.0303 11.8248 -1.0022 2.2816 -3.5625 -1.8158 -738.1964 -476.8682 -258.6642 25.8805 -38.8356 -14.7484 38.2594 -8.5333 5.0562 -179.8561 -162.4283 -143.4764 7.1714 -0.3813 5.0565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/CRV:3.2,6.3,7.1,8.2/rA:18NN2N1CCCCC3C2HHHHHHHHH/rB:;;;s1s4;;s1s6;s2s4s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.053793 0.000000 3.824531 4.438648 0.000000 2.470880 2.433217 2.669356 0.000000 1.463196 3.510663 3.549372 1.568363 0.000000 2.466759 2.544273 3.942449 2.574377 2.961377 0.000000 1.467553 3.596318 4.538538 2.975535 2.472272 1.560497 0.000000 2.846083 1.305824 3.539019 1.539977 2.518329 1.521696 2.517052 0.000000 3.002385 3.431578 1.193378 1.476058 2.508426 3.122173 3.678080 2.491463 0.000000 3.423102 2.470895 3.196429 1.105254 2.206779 3.489183 3.929087 2.146304 2.110897 0.000000 2.108636 4.432021 3.539131 2.202926 1.103231 3.958191 3.411671 3.481252 2.707853 2.597569 0.000000 2.168160 3.454295 4.546678 2.165741 1.117790 3.366243 2.779758 2.778137 3.429105 2.421521 1.798963 0.000000 3.427153 2.717582 4.901155 3.524903 3.946070 1.105627 2.204617 2.173684 4.125142 4.303724 4.990486 4.157718 0.000000 2.738276 3.237046 3.363905 2.862477 3.381494 1.106155 2.173410 2.158707 2.847197 3.863278 4.197948 4.058003 1.798678 0.000000 2.164821 3.601563 5.423324 3.421321 2.793455 2.186012 1.118373 2.826079 4.435994 4.169491 3.784782 2.635828 2.474631 3.084480 0.000000 2.106078 4.542832 5.088353 3.957080 3.407033 2.191896 1.104102 3.470068 4.413075 4.967708 4.209063 3.784260 2.570443 2.459229 1.796326 0.000000 1.021672 5.048884 4.468927 3.382294 2.117439 3.382224 2.124808 3.863171 3.787567 4.261976 2.369067 2.686785 4.264735 3.573035 2.667184 2.377605 0.000000 4.583789 1.044073 5.200892 3.352961 4.291909 2.650063 3.802338 1.956038 4.266677 3.507095 5.292084 4.182703 2.378299 3.393617 3.701820 4.607376 5.558749 0.000000 1.9678848 1.6358357 1.2097952 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2572 LenP2D= 9671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.12D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.553528237846 -397.549550725854 0.003977511993 -397.653447212935 -0.103896487081 -397.668842791940 -0.015395579006 -397.698585582854 -0.029742790913 -397.700473883777 -0.001888300923 -397.700637307488 -0.000163423711 -397.700646588555 -0.000009281067 -397.700647362777 -0.000000774222 -397.700686904244 -0.000039541467 -397.700687049255 -0.000000145011 -397.700687035990 0.000000013265 -397.700687059192 -0.000000023202 -397.700687065365 -0.000000006173 -397.700687065426 -0.000000000061 -397.700687065498 -0.000000000072 -397.700687065489 0.000000000009 -397.700687065 17 3.959298350188e+02 -1.790298964047e+03 5.642007166467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18338752. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08096760e+00 1.78511649e-01 5.76392114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003443200 -0.011442903 0.006789348 -0.018441776 -0.010808256 0.024858094 -0.064469239 0.020629804 -0.054724266 -0.003786666 -0.003805860 0.016956227 -0.002498824 0.015348841 -0.001526929 -0.000474553 -0.000674382 -0.013048099 0.000562317 0.013493878 -0.007752975 0.003198736 0.004388193 -0.006431381 0.056160651 -0.016897638 0.048517942 0.007496482 0.002951517 -0.013067601 0.003015937 -0.004605506 -0.001087374 0.001922595 -0.003498824 0.000514089 0.000197945 -0.002078215 0.003150135 0.001981113 0.001989452 0.004677477 0.000647008 -0.002017457 0.003419972 -0.001988054 -0.002678101 0.003543229 -0.000969813 0.005496153 -0.002042461 0.014002941 -0.005790695 -0.012745427 0.064469239 0.017466016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -397.709071489234 -397.709092457698 -0.000020968464 -397.709087930543 0.000004527155 -397.709093571485 -0.000005640942 -397.709093696349 -0.000000124864 -397.709093706662 -0.000000010314 -397.709093713318 -0.000000006656 -397.709093713438 -0.000000000120 -397.709093713461 -0.000000000022 -397.709093713455 0.000000000006 -397.709093713 10 3.956789437962e+02 -1.785885017433e+03 5.621456074331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18338726. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 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 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 -14.009316 -14.001800 -14.001504 -9.972531 -9.954112 -9.951939 -9.946024 -9.945046 -9.920172 -0.863936 -0.837069 -0.829880 -0.728751 -0.706094 -0.608616 -0.573245 -0.535613 -0.490084 -0.449768 -0.434561 -0.424352 -0.404734 -0.401733 -0.375079 -0.353134 -0.338330 -0.327528 -0.297516 -0.289004 -0.283816 -0.279788 -0.219963 -0.189268 -0.061468 -0.007722 -0.003250 0.051838 0.062618 0.086019 0.091451 0.107704 0.109180 0.124843 0.139707 0.147174 0.152865 0.168587 0.171913 0.184179 0.195894 0.205056 0.216940 0.242491 0.258787 0.271632 0.303848 0.309384 0.323724 0.338861 0.347268 0.359654 0.366027 0.386685 0.406778 0.424552 0.442492 0.455549 0.471349 0.484517 0.495093 0.503985 0.560263 0.566642 0.577267 0.625734 0.634287 0.674332 0.679417 0.760338 0.795337 0.819522 0.832650 0.881570 0.914366 0.923401 0.962320 0.987160 1.015893 1.048145 1.054795 1.091911 1.126859 1.143130 1.220842 1.245100 1.314466 1.383703 1.431177 1.469461 22.386883 22.528366 22.551166 22.589116 22.632311 22.649801 31.460176 31.493536 31.503970 22.047868 22.049199 22.047297 15.956610 15.956252 15.959094 15.959587 15.949327 15.955924 1.708617 1.921716 2.222091 1.597676 1.550982 1.509351 1.525865 1.415944 1.164650 1.335774 1.161598 1.261949 1.408279 1.225956 1.178979 1.356106 1.226008 1.363453 1.903486 1.494257 1.484871 1.509221 1.771627 1.659856 1.781954 1.750001 1.854457 1.245465 1.264801 1.306659 1.248813 1.204088 1.274328 1.115863 1.459975 1.415844 1.387606 1.399177 1.595108 1.047244 1.477266 1.445493 1.462654 1.258268 1.351749 1.338727 1.858556 1.757906 1.848690 1.355345 1.723250 2.088460 1.898996 2.463715 1.994519 1.831366 1.701331 1.975300 1.918398 1.761033 1.826239 1.924786 2.546274 2.277303 2.595927 2.179917 1.873742 1.892788 2.311895 2.241388 2.225134 3.784937 2.756287 3.258000 3.035535 3.083023 2.840534 2.947012 3.043813 3.055957 2.783938 2.589863 2.728076 2.755329 2.589210 2.883766 3.801814 3.387409 3.456841 3.555238 57.419023 57.404769 57.405396 57.402960 57.374235 57.392158 80.072689 80.061535 80.067331 3.956789437962D+02 PT577.900S 2018-04-10T07:00:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.278409 -0.253706 0.022476 -0.158941 -0.460582 -0.484871 -0.405895 0.068836 -0.190658 0.278550 0.237932 0.216054 0.218455 0.259186 0.197831 0.229529 0.273011 0.231202 0.00000 -9.95194 -9.94602 -9.94505 -9.92017 -0.86394 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15921 0.83125 0.82186 0.72174 1.06891 0.93831 1.07592 0.27875 0.12944 0.27577 1.15991 0.83026 0.89896 0.79127 0.94813 0.93719 1.00345 0.25194 0.12486 0.31763 1.16044 0.82962 0.95355 0.74723 0.95222 0.84213 0.91509 0.18908 0.22188 0.20074 1.17429 0.81400 0.73094 0.61518 0.85504 0.90183 0.89740 0.05332 0.00142 0.11055 1.17434 0.81427 0.73107 0.65902 0.88267 0.88674 0.85394 0.15625 0.16505 0.12131 1.17427 0.81416 0.72568 0.63386 0.89328 0.89478 0.89119 0.16632 0.10629 0.16097 1.17434 0.81431 0.73155 0.63220 0.86332 0.84185 0.91785 0.13121 0.09809 0.19139 1.17458 0.81396 0.77528 0.35459 0.80032 0.87496 0.81702 0.13373 0.02680 0.16380 1.17466 0.81377 0.78649 0.34538 0.86622 0.79029 0.84282 0.16277 0.21640 0.17526 0.50299 0.21472 0.51449 0.24546 0.51123 0.27454 0.51135 0.27680 0.50564 0.23585 0.51216 0.29244 0.51581 0.25344 0.50223 0.21088 0.50419 0.27436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.301156 -0.263599 -0.011982 -0.153975 -0.444677 -0.460806 -0.396118 0.064960 -0.174081 0.282289 0.240055 0.214232 0.211850 0.258510 0.195405 0.230753 0.286889 0.221451 0.00000 2.02738457e+00 4.11475533e-01 4.25563444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1531 1.0459 1.0817 5.3683 -58.7975 -52.7444 -54.2338 1.7996 -6.8662 7.0724 -3.5389 2.5142 1.0248 1.7996 -6.8662 7.0724 17.0355 11.4942 -0.1261 12.8191 -8.7417 10.6913 -0.9844 2.6271 -6.7070 -3.6413 -754.5698 -482.5344 -267.4156 37.0273 -46.2499 1.1983 40.8761 -14.0776 10.7397 -185.5914 -166.8690 -146.5790 7.9226 -7.5371 9.5103 0 -397.7090937 2.63E-9 9.822E-5 -2.6311047,1.8692103,0.7618944,1.3379425,-5.1048643,5.2581613 C01 [X(C6H9N3)] 2.0273846 0.4114755 0.4255634 @ -0.000025746 -0.000060910 0.000011955 -0.000020587 0.000141763 -0.000057944 -0.000066885 0.000029657 -0.000022679 0.000023798 0.000044849 0.000045679 0.000080962 0.000180875 -0.000020716 0.000152620 0.000175383 0.000064454 -0.000052817 0.000004131 -0.000014626 -0.000353112 -0.000406572 -0.000192072 0.000140379 -0.000083101 0.000045394 -0.000007511 0.000040172 0.000023313 0.000013435 0.000014981 -0.000010824 -0.000002555 0.000000143 0.000002659 0.000010296 -0.000011272 0.000000476 -0.000040123 -0.000055224 0.000024156 0.000019541 -0.000005927 0.000004721 0.000015135 -0.000003047 0.000000758 0.000031575 -0.000011563 0.000001627 0.000081595 0.000005661 0.000093668 114.0843 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/CRV:3.2,6.3,7.1,8.2/rA:18NN2N1CCCCC3C2HHHHHHHHH/rB:;;;s1s4;;s1s6;s2s4s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292205 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/CRV:3.2,6.3,7.1,8.2/rA:18NN2N1CCCCC3C2HHHHHHHHH/rB:;;;s1s4;;s1s6;s2s4s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10850.inp" -scrdir="/scratch/" chk=000292205-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 (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| 0.000485 0.000150 0.021459 0.006000 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.472883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.3513560982 108 252 108 33 33 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/CRV:3.2,6.3,7.1,8.2/rA:18NN2N1CCCCC3C2HHHHHHHHH/rB:;;;s1s4;;s1s6;s2s4s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.053793 0.000000 3.824531 4.438649 0.000000 2.470880 2.433217 2.669356 0.000000 1.463196 3.510664 3.549373 1.568363 0.000000 2.466759 2.544274 3.942450 2.574378 2.961377 0.000000 1.467553 3.596318 4.538538 2.975535 2.472272 1.560497 0.000000 2.846082 1.305825 3.539018 1.539978 2.518330 1.521696 2.517051 0.000000 3.002385 3.431578 1.193378 1.476058 2.508427 3.122174 3.678080 2.491463 0.000000 3.423102 2.470895 3.196428 1.105254 2.206779 3.489183 3.929087 2.146304 2.110897 0.000000 2.108635 4.432021 3.539131 2.202925 1.103231 3.958190 3.411670 3.481251 2.707853 2.597569 0.000000 2.168160 3.454295 4.546679 2.165741 1.117790 3.366243 2.779757 2.778137 3.429105 2.421521 1.798963 0.000000 3.427153 2.717583 4.901155 3.524904 3.946070 1.105627 2.204616 2.173684 4.125142 4.303723 4.990486 4.157718 0.000000 2.738276 3.237046 3.363906 2.862477 3.381494 1.106156 2.173409 2.158706 2.847197 3.863277 4.197948 4.058002 1.798679 0.000000 2.164821 3.601564 5.423324 3.421321 2.793455 2.186012 1.118373 2.826079 4.435995 4.169491 3.784781 2.635827 2.474631 3.084481 0.000000 2.106078 4.542832 5.088353 3.957079 3.407032 2.191896 1.104102 3.470068 4.413075 4.967707 4.209063 3.784260 2.570442 2.459228 1.796326 0.000000 1.021673 5.048885 4.468928 3.382294 2.117438 3.382223 2.124808 3.863170 3.787568 4.261976 2.369067 2.686785 4.264735 3.573034 2.667184 2.377606 0.000000 4.583789 1.044073 5.200892 3.352961 4.291909 2.650064 3.802338 1.956038 4.266678 3.507094 5.292084 4.182704 2.378299 3.393617 3.701821 4.607376 5.558749 0.000000 C6H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/CRV:3.2,6.3,7.1,8.2/rA:18NN2N1CCCCC3C2HHHHHHHHH/rB:;;;s1s4;;s1s6;s2s4s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 1.9678846 1.6358356 1.2097950 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= 2628 NPrTT= 13419 LenC2= 2572 LenP2D= 9671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.12D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -397.567895037708 -397.614154739632 -0.046259701923 -397.644679779800 -0.030525040169 -397.391168179851 0.253511599950 -397.686976911524 -0.295808731674 -397.708884584108 -0.021907672584 -397.709131456838 -0.000246872730 -397.709160011769 -0.000028554931 -397.709163515365 -0.000003503595 -397.709093618459 0.000069896905 -397.709093702612 -0.000000084152 -397.709093676482 0.000000026130 -397.709093731337 -0.000000054855 -397.709093741720 -0.000000010383 -397.709093742053 -0.000000000333 -397.709093742112 -0.000000000059 -397.709093742115 -0.000000000002 -397.709093742 17 3.956789390649e+02 -1.785884951531e+03 5.621455626262e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18338906. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18335883. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.34D-15 1.75D-09 XBig12= 1.11D+02 5.87D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 6.16D+01 2.56D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 4.26D-01 8.75D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 3.99D-04 2.63D-03. 29 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 4.34D-08 3.92D-05. 3 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 4.97D-12 3.48D-07. 1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 5.14D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 249 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.574 -5.512 82.798 -2.744 4.317 69.609 137.392 -16.501 144.495 -19.791 20.539 125.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.900S 2018-04-10T07:01:53.000+02:00 -14.00932 -14.00180 -14.00150 -9.97253 -9.95412 -9.95194 -9.94602 -9.94506 -9.92016 -0.86393 -0.83707 -0.82988 -0.72876 -0.70609 -0.60862 -0.57325 -0.53561 -0.49008 -0.44977 -0.43456 -0.42435 -0.40474 -0.40173 -0.37507 -0.35313 -0.33833 -0.32753 -0.29752 -0.28901 -0.28382 -0.27978 -0.21996 -0.18927 -0.06146 -0.00772 -0.00326 0.05184 0.06262 0.08602 0.09145 0.10771 0.10918 0.12483 0.13970 0.14717 0.15286 0.16859 0.17191 0.18418 0.19590 0.20506 0.21694 0.24252 0.25879 0.27165 0.30384 0.30938 0.32370 0.33888 0.34726 0.35965 0.36602 0.38668 0.40674 0.42454 0.44248 0.45557 0.47137 0.48449 0.49509 0.50396 0.56028 0.56666 0.57727 0.62573 0.63429 0.67432 0.67947 0.76032 0.79537 0.81954 0.83265 0.88156 0.91437 0.92341 0.96232 0.98717 1.01589 1.04816 1.05479 1.09191 1.12685 1.14313 1.22085 1.24509 1.31446 1.38371 1.43117 1.46945 22.38688 22.52837 22.55116 22.58912 22.63232 22.64980 31.46017 31.49353 31.50397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C H H H H H H H H H -0.301088 -0.263707 -0.011935 -0.154450 -0.444502 -0.461031 -0.396083 0.065368 -0.174032 0.282347 0.240038 0.214196 0.211853 0.258529 0.195398 0.230762 0.286876 0.221460 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.014211 -0.042247 -0.011935 0.127897 0.009732 0.009351 0.030077 0.065368 -0.174032 0.00000 -1.93400251e+00 -7.27125697e-01 4.37517687e-01 8.25738152e+01 -5.51186141e+00 8.27978736e+01 -2.74394732e+00 4.31730773e+00 6.96089488e+01 -9.1933 -0.0004 0.0006 0.0008 3.2299 12.8499 83.1261 126.6647 135.7057 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 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 83.1075 126.6592 135.6938 229.5051 309.7693 339.9507 379.2523 417.4848 432.5142 504.6869 538.5307 616.6991 728.8006 767.0989 858.4006 865.0160 883.8058 921.6882 966.5172 1030.6262 1045.7388 1063.6402 1096.9384 1151.5251 1185.1271 1194.7202 1225.8011 1259.8801 1290.1032 1301.8374 1315.1724 1345.7009 1373.2905 1436.5377 1444.4500 1467.5330 1475.8374 1632.4870 2192.1846 2869.5169 2877.7271 2997.5022 3038.7116 3052.5381 3065.3664 3068.3918 3290.4379 3540.4192 5.2481 4.7590 4.4503 2.5646 2.2715 2.1711 3.6704 2.1983 2.8154 4.1477 3.4337 4.5095 4.1955 2.3349 2.3244 2.5431 1.6642 1.7486 2.6233 2.1105 1.8151 2.0266 1.8061 1.9342 1.1325 1.6561 1.3083 1.2827 1.3910 1.1775 1.6318 1.8690 1.3736 1.3327 1.1031 1.0720 1.1032 7.1929 12.5634 1.0715 1.0707 1.0590 1.0834 1.0895 1.0908 1.1040 1.0754 1.0770 0.0214 0.0450 0.0483 0.0796 0.1284 0.1478 0.3110 0.2257 0.3103 0.6225 0.5867 1.0105 1.3130 0.8095 1.0091 1.1211 0.7659 0.8752 1.4438 1.3208 1.1695 1.3509 1.2804 1.5111 0.9372 1.3927 1.1583 1.1995 1.3640 1.1758 1.6630 1.9941 1.5263 1.6204 1.3560 1.3602 1.4157 11.2942 35.5724 5.1981 5.2239 5.6064 5.8942 5.9816 6.0389 6.1243 6.8603 7.9540 3.5579 0.7134 1.2113 3.0063 26.6568 52.3917 21.1899 57.7575 4.1747 12.7840 4.5069 6.6359 10.3171 9.6834 9.6069 2.1508 38.0639 30.2004 5.4665 12.0799 14.5039 30.5406 25.2756 16.5844 15.0202 14.5335 11.1384 3.1580 2.2328 12.6342 26.1971 51.4443 4.6874 12.3331 15.5945 2.9751 8.4326 79.5250 14.2329 98.9217 111.4455 13.3870 4.0340 37.3553 21.2282 23.5468 14.0182 5.5696 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.07 -0.08 -0.07 0.26 0.09 -0.21 0.12 0.25 0.12 -0.05 -0.09 0.01 0.00 -0.14 -0.07 -0.16 -0.04 0.09 -0.14 -0.03 0.12 0.00 -0.04 -0.02 0.03 0.06 0.06 -0.11 -0.12 0.06 0.04 -0.15 -0.17 0.05 -0.23 -0.01 -0.18 -0.01 0.18 -0.26 -0.05 0.01 -0.02 -0.04 0.25 -0.27 0.02 0.16 -0.11 -0.07 -0.07 0.33 0.16 -0.25 -0.17 0.04 0.06 -0.17 -0.14 0.11 0.29 0.02 0.11 0.07 0.00 -0.15 0.05 0.02 -0.07 -0.01 -0.02 -0.08 -0.14 0.11 0.12 0.01 -0.03 -0.09 0.13 0.00 -0.08 0.05 0.01 -0.15 0.07 -0.02 -0.17 0.20 0.09 0.03 0.06 0.03 -0.15 -0.03 -0.20 -0.04 -0.02 0.31 0.19 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