Gaussian 09 GINC-KIMIK2119 CBGUSER 000135801 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.16609999999991 0 1 AuxInfo=1/0/N:7,10,13,11,8,12,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:19SO1NN2NN2CC3C3CC3C3C3HHHHHH/rB:;;;;;s3;s3s5;s1s3s4;s1s7;s4s8;s2s6s11;s5s6;s7;s7;s10;s10;s5;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23467.inp" -scrdir="/scratch/" chk=000135801.chk nprocshared=8 mem=21GB #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 000135801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 R21 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 13 9 10 12 7 8 9 9 11 8 13 18 12 13 10 14 15 11 16 17 12 19 1.7195 1.845 1.225 1.4428 1.3399 1.3638 1.3132 1.3777 1.3362 1.3813 1.0148 1.4028 1.3062 1.5339 1.0951 1.0934 1.3758 1.095 1.0933 1.4543 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 9 8 8 13 12 3 3 3 10 10 14 3 3 5 1 1 3 1 1 1 7 7 16 4 4 8 2 2 6 5 5 6 1 3 3 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 10 8 9 9 11 13 18 18 13 10 14 15 14 15 15 5 11 11 3 4 4 7 16 17 16 17 17 8 12 12 6 11 11 6 19 19 91.8076 135.283 118.1206 106.5561 102.7617 114.5948 123.8977 121.5075 119.823 106.3937 107.366 109.474 111.5273 112.1126 109.787 131.0039 105.7852 123.21 112.3366 134.0504 113.6123 106.6622 107.8424 111.1922 110.3749 112.0215 108.6649 111.2845 128.4084 120.3065 123.8332 121.4732 114.6935 127.3719 112.5303 120.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 8 8 8 9 9 9 7 7 9 9 7 7 8 8 11 11 9 9 13 13 18 18 8 8 18 18 13 13 12 12 3 3 3 14 14 14 15 15 15 3 3 5 5 4 4 8 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 8 8 8 8 13 13 13 13 12 12 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 3 4 7 16 17 10 14 15 10 14 15 5 11 5 11 1 4 1 4 1 3 8 12 3 11 3 11 6 19 6 19 2 11 5 19 1 16 17 1 16 17 1 16 17 4 12 4 12 2 6 2 6 -10.1575 169.5333 18.5821 -99.9807 140.9815 -166.1886 74.2888 -44.8416 16.4823 -103.0403 137.8294 2.0848 -177.5681 179.6274 -0.0256 -2.2727 177.9698 179.6875 -0.07 -179.5575 0.1304 -0.1449 -179.8658 -179.7781 -0.1773 0.2494 179.8502 0.0861 -179.918 -179.9408 0.0552 179.8918 -0.0349 0.019 -179.9767 -21.8149 95.0785 -143.6915 94.961 -148.1456 -26.9156 -141.4605 -24.5671 96.6629 0.1085 179.8552 -179.5785 0.1682 -0.2822 179.6464 -179.981 -0.0523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4465 NPrTT= 22868 LenC2= 4147 LenP2D= 14545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.14D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00737 0.01622 0.01802 0.01952 0.02169 0.02215 0.02302 0.02336 0.02480 0.03121 0.04471 0.04640 0.05455 0.05635 0.06183 0.08690 0.09167 0.11129 0.11609 0.15851 0.16050 0.19050 0.22178 0.22870 0.24073 0.24262 0.24437 0.25085 0.25259 0.27147 0.28815 0.31214 0.33597 0.34232 0.34413 0.34457 0.34569 0.36387 0.38629 0.41016 0.42236 0.45240 0.46800 0.47749 0.48956 0.55888 0.56883 0.62209 0.63658 0.94457 RFO step: Lambda=-8.06708034D-07. 1 2 3 0.00144028 0.00000249 0.00000000 0.00000320 0.00000265 0.00000265 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.41938 3.62362 2.37229 2.77858 2.61865 2.67859 2.50774 2.68014 2.61547 2.66545 1.92979 2.76870 2.47622 2.93438 2.09183 2.08758 2.67446 2.07941 2.07672 2.77822 2.07397 1.54117 2.38935 2.04906 1.83667 1.82133 2.01703 2.15562 2.11050 2.13760 1.83070 1.92345 1.94497 1.93878 1.92200 1.90352 2.27616 1.86540 2.14140 1.95709 2.34093 1.98456 1.87138 1.87466 1.88349 1.94670 1.95420 1.92955 1.91661 2.25997 2.10658 2.10255 2.20525 1.97538 2.18838 1.99826 2.09654 -0.24741 2.93503 0.47097 -1.62343 2.57906 -2.88278 1.31232 -0.80349 0.41947 -1.66861 2.49876 0.15311 -3.01187 -3.13621 -0.01801 -0.06144 3.04813 -3.08950 0.02007 3.08749 -0.01277 0.00065 3.13458 3.11961 0.00461 -0.03073 3.13746 -0.00389 3.13621 -3.13699 0.00312 3.14038 0.00082 0.00120 -3.13882 -0.56368 1.48410 -2.62639 1.51412 -2.72128 -0.54858 -2.65834 -0.61055 1.56215 0.01144 -3.12328 3.13188 -0.00285 0.01053 -3.13323 -3.13944 -0.00002 0.00007 0.00009 0.00034 0.00015 0.00018 0.00010 0.00015 -0.00001 0.00023 0.00000 0.00002 -0.00007 0.00003 0.00006 -0.00002 0.00004 0.00016 -0.00003 0.00004 0.00003 -0.00001 0.00000 0.00009 0.00000 -0.00010 -0.00005 -0.00004 0.00000 0.00004 0.00008 -0.00005 0.00003 0.00005 0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00009 0.00010 0.00003 0.00004 -0.00003 -0.00003 -0.00004 0.00003 0.00005 0.00003 -0.00008 -0.00005 0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00004 0.00004 0.00000 -0.00003 -0.00004 -0.00010 0.00002 0.00001 -0.00005 0.00007 0.00005 0.00002 0.00000 0.00000 -0.00005 0.00002 -0.00003 -0.00002 0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00052 -0.00044 -0.00013 0.00006 -0.00013 -0.00006 0.00009 -0.00012 -0.00010 -0.00008 0.00000 -0.00005 0.00005 -0.00010 0.00008 -0.00007 -0.00002 0.00007 -0.00001 0.00016 0.00001 0.00017 -0.00002 -0.00028 0.00011 0.00003 0.00010 0.00012 -0.00023 -0.00008 -0.00007 -0.00013 0.00001 -0.00013 0.00040 -0.00007 0.00017 -0.00005 -0.00013 0.00013 0.00000 -0.00012 -0.00004 0.00007 0.00023 0.00008 -0.00003 -0.00028 0.00003 -0.00011 0.00008 0.00013 -0.00010 -0.00003 0.00006 -0.00004 -0.00002 0.00096 0.00065 -0.00032 -0.00042 -0.00026 -0.00088 -0.00062 -0.00044 0.00114 0.00141 0.00159 0.00215 0.00166 0.00026 -0.00023 -0.00148 -0.00123 -0.00005 0.00020 0.00024 -0.00009 -0.00006 -0.00022 -0.00046 0.00009 -0.00078 -0.00023 -0.00006 -0.00007 0.00025 0.00025 0.00007 -0.00004 0.00004 0.00004 -0.00035 -0.00025 -0.00059 -0.00062 -0.00052 -0.00086 -0.00053 -0.00043 -0.00077 0.00019 0.00033 -0.00025 -0.00011 0.00013 0.00025 -0.00005 0.00008 0.00002 0.00011 0.00026 0.00048 0.00030 0.00035 0.00023 -0.00007 0.00035 0.00000 0.00003 -0.00001 0.00004 -0.00005 -0.00001 0.00008 0.00032 -0.00007 0.00011 0.00007 -0.00003 -0.00012 0.00018 -0.00041 -0.00036 -0.00021 -0.00003 -0.00001 0.00003 0.00011 -0.00040 0.00043 0.00028 0.00017 -0.00059 0.00010 -0.00013 0.00008 0.00001 0.00002 -0.00046 0.00034 -0.00021 0.00066 -0.00021 -0.00014 -0.00024 0.00017 0.00014 0.00000 -0.00014 -0.00017 0.00010 0.00007 -0.00003 0.00015 -0.00012 0.00018 0.00342 0.00108 0.00101 0.00056 -0.00360 -0.00378 -0.00440 0.00219 0.00200 0.00139 0.00627 0.00445 0.00094 -0.00088 -0.00147 -0.00403 0.00256 0.00000 -0.00242 0.00086 -0.00142 -0.00095 -0.00170 0.00038 -0.00269 -0.00062 -0.00020 -0.00006 0.00077 0.00091 -0.00022 -0.00043 0.00026 0.00010 -0.00192 -0.00133 -0.00140 -0.00156 -0.00097 -0.00103 -0.00172 -0.00113 -0.00120 0.00146 0.00104 -0.00019 -0.00061 -0.00015 0.00008 0.00036 0.00059 -0.00049 -0.00033 0.00012 0.00054 0.00017 0.00029 0.00032 -0.00019 0.00025 -0.00008 0.00003 -0.00006 0.00009 -0.00015 0.00007 0.00001 0.00030 0.00000 0.00011 0.00022 -0.00002 0.00004 0.00015 -0.00070 -0.00025 -0.00018 0.00007 0.00011 -0.00020 0.00003 -0.00048 0.00030 0.00029 0.00003 -0.00019 0.00003 0.00004 0.00003 -0.00012 0.00015 -0.00046 0.00022 -0.00026 0.00073 0.00003 -0.00007 -0.00027 -0.00011 0.00017 -0.00011 -0.00006 -0.00004 -0.00001 0.00005 0.00003 0.00012 -0.00014 0.00114 0.00406 0.00076 0.00059 0.00031 -0.00448 -0.00440 -0.00484 0.00333 0.00341 0.00297 0.00842 0.00611 0.00120 -0.00111 -0.00295 -0.00526 0.00252 0.00021 -0.00218 0.00078 -0.00148 -0.00118 -0.00216 0.00047 -0.00348 -0.00085 -0.00026 -0.00012 0.00102 0.00116 -0.00014 -0.00047 0.00029 0.00015 -0.00227 -0.00158 -0.00199 -0.00217 -0.00148 -0.00189 -0.00225 -0.00155 -0.00196 0.00165 0.00137 -0.00044 -0.00072 -0.00002 0.00033 0.00031 0.00067 3.41889 3.62329 2.37241 2.77913 2.61883 2.67888 2.50806 2.67995 2.61572 2.66537 1.92982 2.76864 2.47631 2.93423 2.09190 2.08759 2.67477 2.07942 2.07683 2.77844 2.07395 1.54121 2.38950 2.04836 1.83641 1.82115 2.01710 2.15574 2.11030 2.13763 1.83023 1.92375 1.94526 1.93882 1.92181 1.90355 2.27619 1.86543 2.14128 1.95724 2.34047 1.98478 1.87112 1.87539 1.88351 1.94664 1.95393 1.92943 1.91678 2.25987 2.10652 2.10251 2.20525 1.97543 2.18841 1.99838 2.09640 -0.24628 2.93909 0.47173 -1.62285 2.57936 -2.88726 1.30792 -0.80833 0.42280 -1.66521 2.50173 0.16153 -3.00576 -3.13501 -0.01912 -0.06439 3.04287 -3.08699 0.02027 3.08532 -0.01199 -0.00083 3.13341 3.11745 0.00508 -0.03421 3.13661 -0.00415 3.13609 -3.13597 0.00428 3.14024 0.00035 0.00150 -3.13868 -0.56596 1.48252 -2.62837 1.51195 -2.72276 -0.55047 -2.66058 -0.61211 1.56018 0.01309 -3.12191 3.13143 -0.00356 0.01051 -3.13290 -3.13913 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000063 0.006027 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644719e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 13 9 10 12 7 8 9 9 11 8 13 18 12 13 10 14 15 11 16 17 12 19 1.8095 1.9175 1.2554 1.4704 1.3857 1.4175 1.327 1.4183 1.384 1.4105 1.0212 1.4651 1.3104 1.5528 1.1069 1.1047 1.4153 1.1004 1.099 1.4702 1.0975 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 9 7 7 8 9 8 8 13 12 3 3 3 10 10 14 3 3 5 1 1 3 1 1 1 7 7 16 4 4 8 2 2 6 5 5 6 1 3 3 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 10 8 9 9 11 13 18 18 13 10 14 15 14 15 15 5 11 11 3 4 4 7 16 17 16 17 17 8 12 12 6 11 11 6 19 19 88.3025 136.8998 117.4026 105.2332 104.3546 115.5673 123.508 120.9227 122.4752 104.8916 110.2057 111.4386 111.0841 110.1223 109.0639 130.4141 106.8793 122.693 112.133 134.1253 113.707 107.2222 107.41 107.9158 111.538 111.9675 110.5548 109.8135 129.4869 120.6981 120.4671 126.3517 113.1811 125.3848 114.492 120.1231 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 9 8 8 8 9 9 9 7 7 9 9 7 7 8 8 11 11 9 9 13 13 18 18 8 8 18 18 13 13 12 12 3 3 3 14 14 14 15 15 15 3 3 5 5 4 4 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 8 8 8 8 13 13 13 13 12 12 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 3 4 7 16 17 10 14 15 10 14 15 5 11 5 11 1 4 1 4 1 3 8 12 3 11 3 11 6 19 6 19 2 11 5 19 1 16 17 1 16 17 1 16 17 4 12 4 12 2 6 2 -14.1758 168.1649 26.9844 -93.0159 147.769 -165.1714 75.1904 -46.0367 24.0337 -95.6045 143.1684 8.7726 -172.5675 -179.6916 -1.0317 -3.52 174.645 -177.0154 1.1497 176.9004 -0.7314 0.037 179.5984 178.7403 0.2641 -1.7606 179.7632 -0.223 179.6917 -179.7361 0.1785 179.9308 0.0469 0.0689 -179.8413 -32.2967 85.0329 -150.4808 86.7528 -155.9176 -31.4313 -152.3116 -34.982 89.5043 0.6556 -178.9507 179.4432 -0.1631 0.6033 -179.521 -179.8767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.09024 0.44505 -0.22771 -0.08774 0.01957 -0.00027 -0.00493 -0.00696 0.02786 0.02501 0.01354 -0.00675 -0.00410 -0.00007 -0.00268 -0.00004 0.00844 -0.00504 0.01561 -0.00333 0.00302 0.00515 0.00021 0.00019 0.00095 0.00026 0.00007 0.00141 0.00240 0.00076 0.00066 0.00225 0.00159 0.00051 0.00104 0.00287 -0.00022 -0.00041 0.00011 -0.01922 0.00196 -0.01651 -0.00682 0.00367 -0.00171 0.00045 0.00015 0.00510 -0.01133 -0.00489 -0.00419 -0.00484 -0.00553 -0.00561 -0.03768 0.01104 -0.06842 0.11146 0.10488 0.00837 0.00826 0.00523 0.00031 0.03845 -0.09724 0.00138 -0.00071 0.00579 -0.01382 0.11646 0.00545 0.11025 0.00208 -0.00380 0.01010 -0.01033 0.01468 -0.01972 -0.09732 -0.25813 -0.07604 0.28574 -0.44144 -0.50909 0.12018 -0.20752 -0.51726 0.22269 -0.10727 0.91067 0.50735 0.79723 -0.14760 -0.50789 0.21737 -0.73379 -0.87030 0.01271 -0.16247 0.60800 2.14230 0.36605 0.94455 -0.28726 0.62168 0.19388 0.71521 0.39906 0.68624 -0.53209 -0.07501 0.37368 -0.34341 -0.35647 -0.82803 0.00411 0.65360 0.55679 0.29004 1.05037 -0.18536 0.13428 0.36290 -0.53909 -0.13907 -1.24535 -0.25328 -0.40961 1.70170 -0.45202 -0.44204 -0.76654 -0.45309 -0.11326 0.13939 -0.01028 0.66934 0.52545 0.86976 -0.59974 0.30220 0.25502 0.70595 0.44861 -0.89150 -0.53765 0.12563 1.24148 3.51906 0.26914 -0.26319 -1.70059 0.85372 -0.02908 -0.07993 -0.00303 0.04633 0.01444 -0.22834 -0.15534 -0.01874 0.00950 -0.04619 0.01525 0.01766 0.02728 -0.04994 0.02125 -0.08377 -0.01141 -0.02464 -0.04577 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74104 1.22735 0.97775 1.00693 1.09066 0.84054 1.79109 1.79459 1.81149 0.21144 0.21089 0.20830 0.61379 0.66070 0.87434 0.28112 0.43417 0.87213 1.13247 0.85920 0.97459 0.84802 1.29545 1.11183 0.98733 0.39363 0.24104 0.34777 1.15906 0.83101 0.83471 0.61171 0.98933 0.99592 1.16984 0.09793 0.06500 0.40560 1.15974 0.83029 0.88776 0.75038 0.90158 1.14147 0.89380 -0.14876 0.23419 0.25586 1.15903 0.83118 0.83104 0.67783 1.00340 0.99959 1.17012 0.07784 0.13217 0.44665 1.15974 0.83032 0.89315 0.70479 1.15703 0.92653 0.86322 0.29461 -0.15534 0.29040 1.17424 0.81428 0.73685 0.59599 0.79683 0.89253 0.97940 0.03983 0.08788 0.20383 1.17405 0.81407 0.76298 0.09770 0.85118 0.92974 0.90494 -0.04435 0.00976 0.19732 1.17418 0.81409 0.77455 0.44244 0.93686 0.81575 0.89698 -0.00168 0.19195 0.23333 1.17424 0.81422 0.71838 0.79272 0.92162 0.79345 0.97073 0.14158 0.08877 0.30333 1.17418 0.81395 0.75732 0.39598 0.93289 0.85041 0.87784 -0.02436 0.15751 0.23498 1.17438 0.81397 0.79045 0.21962 0.90913 0.87630 0.77292 0.22216 0.03275 0.17755 1.17439 0.81428 0.77740 0.41734 0.82762 0.97133 0.78290 0.15356 0.15005 0.19832 0.51655 0.22126 0.51694 0.23870 0.51275 0.19079 0.51029 0.20657 0.49215 0.18451 0.51297 0.25343 8.3071 10.5515 -0.0657 13.4293 -88.6345 -79.9300 -81.0397 -3.5322 -1.1531 -0.0514 -5.4331 3.2714 2.1617 -3.5322 -1.1531 -0.0514 40.3108 77.5988 -1.7065 -19.2299 53.5237 -2.1627 -25.0838 5.9102 0.4989 0.5307 -2593.5133 -765.2022 -98.7462 73.8171 -12.4807 15.9531 -1.6666 -5.6432 2.4819 -580.1669 -434.7444 -155.4865 1.4937 0.2527 39.0808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16609999999991 AuxInfo=1/0/N:7,10,13,11,8,12,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:19SO1NN2NN2CC3C3CC3C3C3HHHHHH/rB:;;;;;s3;s3s5;s1s3s4;s1s7;s4s8;s2s6s11;s5s6;s7;s7;s10;s10;s5;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.011531 0.000000 2.686252 4.683717 0.000000 2.894613 3.117295 2.298424 0.000000 5.174369 4.168612 2.514486 3.637831 0.000000 6.361254 2.363838 4.140638 3.828287 2.418070 0.000000 2.802022 6.145679 1.470363 3.639183 3.360668 5.403792 0.000000 3.891122 3.686287 1.385732 2.318449 1.384047 2.772462 2.656627 0.000000 1.809460 4.344185 1.417450 1.327039 3.593705 4.555216 2.467705 2.227464 0.000000 1.917536 6.830197 2.397225 3.913971 4.716994 6.518592 1.552805 3.767894 2.597216 0.000000 3.971585 2.434185 2.249913 1.418270 2.456541 2.450267 3.712173 1.415264 2.169275 4.471656 0.000000 5.393836 1.255362 3.647461 2.612419 2.915080 1.465133 5.078665 2.507750 3.612682 5.927443 1.470171 0.000000 6.244361 3.557298 3.711488 4.158824 1.410497 1.310359 4.732810 2.364341 4.515989 6.025362 2.758420 2.434199 0.000000 3.248262 6.537110 2.124061 4.135842 3.669448 5.726413 1.106948 3.110979 3.032064 2.207538 4.165520 5.469712 5.011028 0.000000 3.748069 6.617841 2.137688 4.395251 3.304966 5.560313 1.104698 2.988436 3.330993 2.193589 4.230240 5.472662 4.703061 1.801251 0.000000 2.480009 7.086897 2.874982 4.271794 5.009514 6.771676 2.208303 4.124900 3.063260 1.100378 4.800667 6.203223 6.280136 3.096876 2.417546 0.000000 2.486186 7.802338 3.325992 4.847563 5.559086 7.461531 2.212603 4.691927 3.523226 1.098954 5.439986 6.899386 6.907685 2.426661 2.755071 1.807675 0.000000 5.520697 5.187920 2.853605 4.443877 1.021200 3.322416 3.248354 2.125787 4.148297 4.713751 3.395321 3.935389 2.124321 3.468401 2.924786 4.990610 5.441229 0.000000 7.221649 4.451301 4.607488 5.250634 2.116013 2.089260 5.446109 3.333996 5.539656 6.824687 3.855000 3.433152 1.097497 5.656072 5.252547 7.052694 7.655495 2.393407 0.000000 1.6311655 0.4922316 0.3814683 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= 147 148 148 148 148 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 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= 4465 NPrTT= 22868 LenC2= 4122 LenP2D= 14365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.33D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -961.509679959583 -959.290714317902 2.218965641681 -960.976701635370 -1.685987317468 -961.767866966920 -0.791165331550 -961.784842661121 -0.016975694201 -961.792428369320 -0.007585708200 -961.794629428244 -0.002201058924 -961.794841850811 -0.000212422567 -961.794888948067 -0.000047097256 -961.794892353215 -0.000003405148 -961.794904200832 -0.000011847616 -961.794903932516 0.000000268316 -961.794904463827 -0.000000531311 -961.794904505853 -0.000000042026 -961.794904564709 -0.000000058855 -961.794904568877 -0.000000004169 -961.794904569010 -0.000000000133 -961.794904569065 -0.000000000055 -961.794904569053 0.000000000012 -961.794904569 19 9.596846603354e+02 -4.012004540960e+03 1.215109506012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 2818572288 MDV= 2754350626 LenX= 2754350626 LenY= 2754327685 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26827056e+00 4.15126742e+00 -2.58389396e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.041733590 -0.040268382 0.008091337 -0.034174531 -0.044757243 -0.000798805 0.025094019 0.024302137 -0.005367573 0.001181555 -0.025008733 -0.001120776 -0.010037698 0.028998655 -0.000490055 -0.013116862 0.020715958 -0.000203281 -0.002045077 0.012648210 0.008137239 0.004639093 -0.006697829 0.001120434 -0.003460522 -0.016748264 -0.000875109 0.005081473 0.013509346 -0.011470233 -0.030613891 -0.008920003 0.000339763 0.029553028 0.000760837 0.000569534 -0.024504843 0.026517676 -0.000327166 0.005283651 0.006680041 0.006229138 0.004053189 0.007175755 -0.003551592 0.001805792 0.000482215 -0.004213174 0.001908191 -0.001556235 0.003836301 -0.000088513 0.005356294 0.000114373 -0.002291645 -0.003190433 -0.000020353 0.044757243 0.015908160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.818928611899 -961.818949069398 -0.000020457499 -961.818947626539 0.000001442859 -961.818949537543 -0.000001911004 -961.818949574554 -0.000000037011 -961.818949589274 -0.000000014720 -961.818949590919 -0.000000001646 -961.818949591101 -0.000000000182 -961.818949591124 -0.000000000023 -961.818949591120 0.000000000003 -961.818949591 10 9.583503408889e+02 -3.963324471511e+03 1.191686436726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 2818572288 MDV= 2754350626 LenX= 2754350626 LenY= 2754327685 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.130760 -18.725679 -14.098029 -14.093735 -14.014018 -14.003629 -10.016716 -10.004802 -10.004182 -10.001542 -9.995736 -9.978770 -9.949866 -7.731348 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1.505301 1.944788 1.673132 1.390762 2.432575 1.938856 1.757783 1.759611 2.422376 1.604221 1.869469 2.773487 2.470278 2.639589 1.617980 3.093151 2.687571 2.150653 3.059638 3.091654 2.681583 2.623491 2.535576 2.110143 2.319405 2.109932 2.245473 2.191367 2.202223 2.415509 2.496960 2.684614 2.659592 2.893657 2.601034 2.941957 2.734140 2.786263 2.711057 2.578243 2.688977 2.703391 2.667338 2.737357 2.632856 2.895141 2.825152 2.829286 2.755528 2.715577 2.706813 3.794000 3.885085 4.062278 4.227112 5.188115 13.837686 13.882046 13.873851 29.786739 57.404770 57.406231 57.405320 57.403072 57.397418 57.384099 57.390354 80.074848 80.072789 80.071070 80.067830 105.843237 495.271918 9.583503408889D+02 PT696.400S 2017-07-11T05:19:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N N C C C C C C C H H H H H H 0.351679 -0.191340 -0.160137 0.093687 -0.328861 0.035547 -0.321675 0.302611 -0.278453 -0.719039 -0.170698 0.010770 -0.267182 0.262187 0.244363 0.296459 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0.46494 0.88739 1.13255 0.85912 0.97939 0.86050 1.26005 1.11591 0.98822 0.38131 0.26586 0.35548 1.15918 0.83102 0.82950 0.67298 0.96228 0.97250 1.15969 0.09412 0.09355 0.41563 1.15982 0.83024 0.89100 0.77777 0.88865 1.12956 0.88387 -0.11549 0.25216 0.26646 1.15911 0.83118 0.82843 0.70746 0.98375 0.98141 1.16677 0.10017 0.14481 0.45948 1.15981 0.83029 0.89357 0.73016 1.14855 0.91352 0.84989 0.31151 -0.13159 0.29518 1.17431 0.81431 0.73628 0.61518 0.77931 0.88780 0.96930 0.04500 0.09145 0.20021 1.17423 0.81416 0.76173 0.17847 0.82266 0.90202 0.88082 -0.06079 0.00632 0.20280 1.17436 0.81415 0.76875 0.46733 0.90526 0.78466 0.87248 0.01069 0.17003 0.23589 1.17435 0.81421 0.71925 0.79706 0.91448 0.76564 0.95468 0.14201 0.10915 0.28725 1.17429 0.81404 0.75572 0.42535 0.90809 0.83009 0.87239 -0.02932 0.11454 0.24825 1.17451 0.81400 0.78715 0.28116 0.88982 0.85049 0.75634 0.20417 0.03995 0.18233 1.17446 0.81430 0.78111 0.42354 0.81600 0.96472 0.77969 0.14651 0.13504 0.20327 0.51044 0.22852 0.51096 0.24945 0.50929 0.19523 0.50805 0.21847 0.48986 0.19295 0.51173 0.24753 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N N C C C C C C C H H H H H H 0.298089 -0.198404 -0.190456 0.035953 -0.362569 -0.000892 -0.313148 0.317596 -0.203605 -0.678084 -0.113454 0.020082 -0.238625 0.261045 0.239587 0.295480 0.273475 0.317189 0.240739 0.00000 3.24589527e+00 4.08810275e+00 -2.46189860e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2502 10.3909 -0.0626 13.2681 -88.7781 -79.3261 -81.9255 -4.1234 -1.1410 -0.0874 -5.4349 4.0171 1.4177 -4.1234 -1.1410 -0.0874 45.0978 82.1777 -4.7193 -19.9908 58.3092 -3.0757 -25.7825 6.4547 -0.3154 0.6855 -2754.3683 -796.3441 -103.9718 67.4556 -28.0507 17.8764 2.1661 -20.6279 9.3252 -603.6823 -464.3005 -163.5871 2.5191 -1.6491 42.1301 0 -961.8189496 7.904E-9 1.322E-4 -4.0406918,2.9866469,1.0540449,-3.0656168,-0.8483364,-0.0649725 C01 [X(C7H6N4O1S1)] 3.2458953 4.0881028 -0.024619 @ 0.000063701 -0.000114729 0.000107025 -0.000193261 -0.000281635 -0.000013507 0.000149168 0.000109552 -0.000325236 -0.000105974 -0.000163633 0.000134612 -0.000126632 0.000209698 -0.000120418 0.000047136 -0.000106110 -0.000021478 0.000010518 0.000089421 0.000353914 -0.000079923 -0.000109774 0.000278923 -0.000048019 0.000075920 -0.000199251 0.000025183 -0.000023557 -0.000188187 0.000042169 -0.000205402 -0.000050447 0.000123831 0.000399889 0.000042371 0.000006202 0.000055969 0.000000919 0.000005918 0.000039663 -0.000035720 0.000076082 -0.000003023 -0.000082452 -0.000022849 0.000046250 0.000034705 0.000015226 -0.000003995 0.000058427 0.000024852 0.000007000 0.000037193 -0.000013327 -0.000021504 -0.000011393 188.16609999999991 AuxInfo=1/0/N:7,10,13,11,8,12,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:19SO1NN2NN2CC3C3CC3C3C3HHHHHH/rB:;;;;;s3;s3s5;s1s3s4;s1s7;s4s8;s2s6s11;s5s6;s7;s7;s10;s10;s5;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000135801 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16609999999991 0 1 AuxInfo=1/0/N:7,10,13,11,8,12,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:19SO1NN2NN2CC3C3CC3C3C3HHHHHH/rB:;;;;;s3;s3s5;s1s3s4;s1s7;s4s8;s2s6s11;s5s6;s7;s7;s10;s10;s5;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10240.inp" -scrdir="/scratch/" chk=000135801-Freq.chk nprocshared=8 mem=21GB #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 000135801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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| 0.000391 0.000130 0.015665 0.005003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.012254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.4687661961 150 348 150 50 50 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 0 188.16609999999991 AuxInfo=1/0/N:7,10,13,11,8,12,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:19SO1NN2NN2CC3C3CC3C3C3HHHHHH/rB:;;;;;s3;s3s5;s1s3s4;s1s7;s4s8;s2s6s11;s5s6;s7;s7;s10;s10;s5;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.011530 0.000000 2.686251 4.683717 0.000000 2.894612 3.117295 2.298424 0.000000 5.174368 4.168612 2.514486 3.637831 0.000000 6.361253 2.363838 4.140638 3.828287 2.418070 0.000000 2.802022 6.145680 1.470364 3.639183 3.360667 5.403792 0.000000 3.891122 3.686288 1.385731 2.318449 1.384047 2.772462 2.656627 0.000000 1.809460 4.344185 1.417450 1.327039 3.593704 4.555216 2.467705 2.227464 0.000000 1.917536 6.830197 2.397225 3.913971 4.716994 6.518592 1.552805 3.767894 2.597216 0.000000 3.971585 2.434185 2.249913 1.418270 2.456541 2.450267 3.712174 1.415265 2.169274 4.471656 0.000000 5.393836 1.255362 3.647462 2.612419 2.915080 1.465133 5.078665 2.507750 3.612682 5.927443 1.470171 0.000000 6.244361 3.557298 3.711489 4.158825 1.410497 1.310359 4.732810 2.364342 4.515989 6.025362 2.758420 2.434199 0.000000 3.248262 6.537109 2.124060 4.135842 3.669447 5.726413 1.106948 3.110979 3.032064 2.207538 4.165520 5.469712 5.011028 0.000000 3.748069 6.617840 2.137688 4.395251 3.304966 5.560312 1.104698 2.988435 3.330993 2.193588 4.230240 5.472662 4.703061 1.801251 0.000000 2.480009 7.086897 2.874983 4.271794 5.009514 6.771677 2.208304 4.124900 3.063261 1.100379 4.800668 6.203224 6.280136 3.096877 2.417546 0.000000 2.486187 7.802338 3.325992 4.847563 5.559085 7.461531 2.212602 4.691926 3.523226 1.098954 5.439986 6.899386 6.907685 2.426661 2.755071 1.807674 0.000000 5.520696 5.187920 2.853605 4.443877 1.021200 3.322416 3.248354 2.125787 4.148296 4.713751 3.395321 3.935388 2.124321 3.468401 2.924786 4.990610 5.441229 0.000000 7.221649 4.451301 4.607488 5.250634 2.116014 2.089259 5.446110 3.333996 5.539656 6.824688 3.855000 3.433151 1.097497 5.656072 5.252548 7.052695 7.655495 2.393407 0.000000 C7H6N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16609999999991 AuxInfo=1/0/N:7,10,13,11,8,12,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1/rA:19SO1NN2NN2CC3C3CC3C3C3HHHHHH/rB:;;;;;s3;s3s5;s1s3s4;s1s7;s4s8;s2s6s11;s5s6;s7;s7;s10;s10;s5;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.6311654 0.4922317 0.3814683 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= 4465 NPrTT= 22868 LenC2= 4122 LenP2D= 14365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.33D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -961.539885138944 -960.101309183310 1.438575955634 -961.193257537766 -1.091948354456 -961.795719070304 -0.602461532538 -961.801358984812 -0.005639914508 -961.816499165552 -0.015140180740 -961.818406086387 -0.001906920835 -961.818889083745 -0.000482997358 -961.818908896746 -0.000019813001 -961.818911879085 -0.000002982340 -961.818925983823 -0.000014104737 -961.818925787465 0.000000196358 -961.818926105587 -0.000000318122 -961.818926196869 -0.000000091283 -961.818926230789 -0.000000033920 -961.818926236246 -0.000000005456 -961.818926236305 -0.000000000060 -961.818926236325 -0.000000000020 -961.818926236347 -0.000000000022 -961.818926236 19 9.583504335855e+02 -3.963324753817e+03 1.191686627799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943307. IVT= 88432 IEndB= 88432 NGot= 2818572288 MDV= 2754350382 LenX= 2754350382 LenY= 2754327441 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= 11325 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 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= 8.33D-15 1.67D-09 XBig12= 3.98D+02 1.47D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.33D-15 1.67D-09 XBig12= 1.21D+02 2.46D+00. 57 vectors produced by pass 2 Test12= 8.33D-15 1.67D-09 XBig12= 9.34D-01 1.18D-01. 57 vectors produced by pass 3 Test12= 8.33D-15 1.67D-09 XBig12= 8.12D-04 3.17D-03. 51 vectors produced by pass 4 Test12= 8.33D-15 1.67D-09 XBig12= 2.45D-07 5.12D-05. 15 vectors produced by pass 5 Test12= 8.33D-15 1.67D-09 XBig12= 4.02D-11 6.37D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.67D-09 XBig12= 4.96D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.52D-15 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.772 -7.142 130.565 0.441 1.002 55.608 329.914 -50.978 319.634 3.812 2.773 87.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT538.600S 2017-07-11T05:20:36.000+02:00 -88.13075 -18.72568 -14.09803 -14.09373 -14.01401 -14.00363 -10.01671 -10.00479 -10.00418 -10.00155 -9.99574 -9.97877 -9.94986 -7.73134 -5.75443 -5.75047 -5.73978 -0.99033 -0.94173 -0.92557 -0.86061 -0.83174 -0.78507 -0.71748 -0.70760 -0.63127 -0.61972 -0.59408 -0.57534 -0.52923 -0.51408 -0.49285 -0.47534 -0.44630 -0.43712 -0.42672 -0.40953 -0.39708 -0.39002 -0.37324 -0.34444 -0.33959 -0.33632 -0.28573 -0.26479 -0.24251 -0.24041 -0.22494 -0.19709 -0.18937 -0.07317 -0.05419 -0.05027 -0.02385 -0.00449 0.00043 0.04433 0.05803 0.06527 0.08035 0.09663 0.11131 0.11964 0.12854 0.14477 0.15971 0.17459 0.18771 0.19731 0.20630 0.20768 0.22930 0.24069 0.24345 0.24825 0.25249 0.26268 0.26632 0.28847 0.29897 0.30801 0.32830 0.33417 0.35040 0.35245 0.35697 0.37292 0.39770 0.42041 0.44678 0.45258 0.45940 0.47014 0.50934 0.51041 0.52507 0.54824 0.56201 0.56986 0.59049 0.61062 0.62001 0.62823 0.64483 0.66309 0.69226 0.70702 0.74453 0.76177 0.77287 0.80694 0.81616 0.84048 0.85931 0.86696 0.88067 0.90678 0.91854 0.97044 0.98358 1.00024 1.03491 1.05376 1.08526 1.10472 1.12242 1.14953 1.23312 1.33032 1.35275 1.41328 1.47187 1.72337 5.08593 5.10420 5.15901 7.41854 22.34077 22.41286 22.45282 22.47088 22.53963 22.55872 22.65984 31.41277 31.46333 31.49418 31.53929 41.57644 191.67780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N N N C C C C C C C H H H H H H 0.298010 -0.198402 -0.190578 0.035910 -0.362562 -0.000903 -0.313122 0.317632 -0.203427 -0.678061 -0.113371 0.020051 -0.238662 0.261042 0.239576 0.295470 0.273473 0.317184 0.240739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N N N C C C C C C C 0.298010 -0.198402 -0.190578 0.035910 -0.045377 -0.000903 0.187496 0.317632 -0.203427 -0.109118 -0.113371 0.020051 0.002077 0.00000 -2.92981891e+00 4.32044262e+00 -9.10667738e-03 1.75772236e+02 -7.14165422e+00 1.30564593e+02 4.41411682e-01 1.00216316e+00 5.56084136e+01 -9.6980 -9.2109 -0.0003 0.0027 0.0031 2.5669 77.7053 91.0081 147.6190 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 77.7027 91.0055 147.6189 178.3061 187.4773 244.6836 302.8860 332.7508 400.7112 464.8237 484.8440 515.6895 532.9578 570.7077 597.8120 629.6304 644.4108 648.9832 713.7452 738.3472 770.2353 856.4332 880.2803 881.0461 942.4614 967.5263 1014.4271 1027.3614 1089.6621 1149.2049 1167.7538 1200.0268 1235.9236 1282.9736 1315.0736 1335.7778 1352.4111 1372.6764 1439.1621 1452.0620 1474.7752 1508.7400 1536.4673 1598.6183 1637.7198 2990.6885 3051.6832 3064.3467 3120.5528 3145.5059 3543.8750 5.6233 6.0405 5.8408 2.4673 6.0357 6.3816 6.0815 8.1083 12.0388 6.4639 2.6898 10.3099 1.3478 7.4901 8.0885 4.4419 11.3845 10.6134 3.4635 8.5740 11.3401 2.1324 2.7953 1.8612 7.2289 2.6060 1.4867 4.2969 3.7742 2.5691 1.3259 1.9689 3.0776 1.2113 2.9146 2.1351 1.4912 1.9743 5.2598 1.1468 1.1226 3.8881 9.4427 6.5744 12.6006 1.0595 1.0857 1.0772 1.0925 1.1091 1.0795 0.0200 0.0295 0.0750 0.0462 0.1250 0.2251 0.3287 0.5290 1.1389 0.8228 0.3725 1.6154 0.2256 1.4374 1.7031 1.0375 2.7854 2.6337 1.0396 2.7539 3.9638 0.9215 1.2762 0.8512 3.7831 1.4373 0.9014 2.6721 2.6403 1.9991 1.0653 1.6705 2.7698 1.1747 2.9698 2.2446 1.6070 2.1918 6.4186 1.4246 1.4385 5.2146 13.1338 9.8991 19.9122 5.5835 5.9571 5.9597 6.2683 6.4658 7.9876 0.3037 0.1642 1.2012 1.1215 0.9018 3.8752 2.4018 0.0371 7.7508 3.7779 52.0088 2.8527 63.9077 1.4833 3.4884 1.3028 3.2125 1.2849 0.3581 7.5803 3.6770 6.7610 12.6851 8.7348 40.7918 6.0152 0.7308 5.4860 78.2507 6.4181 0.7425 0.3681 21.2825 21.6157 37.1926 8.0416 12.2464 16.3478 56.4572 30.1028 22.0549 20.1326 350.7226 73.8036 406.1923 37.1960 5.1239 27.6981 21.8215 6.7625 32.5504 16 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.01 0.02 -0.10 -0.01 0.00 0.36 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 -0.09 -0.02 0.02 0.21 0.00 0.00 -0.06 0.00 0.00 -0.13 0.05 -0.06 0.25 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.12 -0.15 0.17 0.26 0.06 -0.07 0.32 0.21 -0.24 0.28 -0.02 0.03 0.44 0.00 0.00 -0.03 0.00 0.00 -0.22 -0.02 0.00 0.15 0.00 0.00 -0.05 0.00 -0.01 -0.24 0.00 0.00 -0.11 0.00 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