Gaussian 09 GINC-KIMIK2072 CBGUSER 000231302 EM64L-G09RevD.01 3-Jan-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 246.24519999999984 0 1 AuxInfo=1/0/N:14,15,12,13,11,10,16,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SSO1O1NN2NC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s5s6;s2;s6s10;s8;s8;s12;s13;s7s14s15;s5;s10;s10;s11;s11;s12;s13;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16674.inp" -scrdir="/scratch/" chk=000231302.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 000231302 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 3 4 5 8 9 10 9 17 9 11 16 26 27 12 13 11 18 19 20 21 14 22 15 23 16 24 16 25 1.4522 1.4387 1.7626 1.6943 1.8173 1.8242 1.38 1.0305 1.2981 1.4747 1.3877 1.0046 1.0044 1.4066 1.4065 1.5434 1.1039 1.1034 1.1137 1.1147 1.3878 1.0998 1.385 1.0982 1.418 1.0856 1.4215 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 3 3 4 4 5 9 1 1 9 9 16 16 26 1 1 12 2 2 5 2 2 2 11 11 18 6 6 6 10 10 20 8 8 14 8 8 15 12 12 16 13 13 16 7 7 14 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 8 5 8 8 10 9 17 17 11 26 27 27 12 13 13 5 6 6 11 18 19 18 19 19 10 20 21 20 21 21 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 119.7476 99.4337 110.5518 107.9066 111.8063 105.7313 91.5445 123.8258 118.6484 117.1632 114.6529 120.6524 120.7161 116.1712 120.5959 119.9278 119.4728 117.9718 115.1712 126.8451 106.5006 109.2543 109.3114 111.944 112.0437 107.7457 112.1135 107.9905 107.9225 110.9281 110.8305 106.8442 120.7877 119.647 119.565 121.0188 119.4574 119.5209 119.3875 120.0472 120.5608 119.2076 120.3537 120.4376 120.0218 119.8355 120.1223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 5 5 10 10 9 9 9 1 1 17 17 11 11 9 9 9 26 26 27 27 1 1 13 13 1 1 12 12 2 2 2 18 18 18 19 19 19 8 8 22 22 8 8 23 23 12 12 24 24 13 13 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 8 8 8 8 8 8 9 9 10 10 10 9 9 9 9 9 9 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 17 9 17 9 17 12 13 12 13 12 13 5 6 11 18 19 2 6 2 6 2 5 10 20 21 14 15 14 15 14 22 14 22 15 23 15 23 6 20 21 6 20 21 6 20 21 16 24 16 24 16 25 16 25 7 15 7 15 7 14 7 14 -174.7426 12.3777 59.6467 -113.233 -60.1277 126.9926 -165.1756 14.1341 -29.0592 150.2505 88.1183 -92.5721 -179.2719 -0.4422 -0.3916 -121.4769 120.8451 -172.595 8.7286 0.3822 -178.2942 1.1918 179.9001 -1.4906 -123.9926 120.8421 9.9782 -171.6658 171.5023 -10.1418 178.9611 -0.8167 -0.3517 179.8705 -179.0758 0.3076 0.2417 179.6251 1.0682 121.8868 -119.5951 120.4176 -118.7637 -0.2457 -118.4075 2.4111 120.9292 0.5476 179.7811 -179.6744 -0.4408 -0.3302 -179.9428 -179.7132 0.6741 177.7171 -0.6341 -1.5124 -179.8636 -177.8288 0.5255 1.7835 -179.8622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 8001 NPrTT= 39707 LenC2= 7119 LenP2D= 22738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.63D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00239 0.00589 0.00792 0.01279 0.01465 0.01792 0.01855 0.01857 0.01884 0.01953 0.02014 0.02036 0.02103 0.02150 0.02167 0.02231 0.02920 0.04528 0.04931 0.05425 0.05986 0.09630 0.10267 0.10887 0.10986 0.12128 0.12460 0.13302 0.14689 0.15966 0.15991 0.15999 0.16000 0.16005 0.16099 0.17703 0.19513 0.20520 0.21981 0.22006 0.22500 0.23289 0.23777 0.24228 0.24891 0.25000 0.25044 0.25752 0.28162 0.28693 0.31152 0.32227 0.32245 0.33293 0.33352 0.33792 0.33889 0.34946 0.35334 0.35395 0.40051 0.41039 0.43035 0.43771 0.43848 0.46040 0.46906 0.46976 0.47806 0.48567 0.55575 0.58597 0.64964 0.97814 RFO step: Lambda=-5.05853474D-08. 1 2 3 0.00286085 0.00000373 0.00000000 0.00000248 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.07559 3.05761 3.57372 3.50927 3.59313 3.58490 2.60048 1.93850 2.45791 2.79559 2.62407 1.92015 1.92020 2.65913 2.65906 2.95185 2.07971 2.08143 2.08732 2.09487 2.65276 2.06658 2.65392 2.06861 2.70211 2.07086 2.70118 2.07092 2.12376 1.74177 1.90473 1.91320 1.92337 1.82826 1.50356 2.13966 1.91730 2.12488 1.96540 2.11072 2.11165 2.06079 2.07921 2.05205 2.15151 2.03708 2.04189 2.20414 1.83628 1.89361 1.88254 1.96074 1.95814 1.92760 1.92266 1.91407 1.89858 1.92186 1.92244 1.88366 2.06052 2.09930 2.12317 2.06401 2.09872 2.12026 2.10668 2.08656 2.08993 2.10290 2.08917 2.09110 2.10076 2.10169 2.08073 2.93818 0.25932 0.68920 -1.98965 -1.37422 2.23011 -2.95128 0.16033 -0.57667 2.53494 1.47984 -1.69174 -2.92291 0.20647 -0.40345 -2.50518 1.68965 -2.65803 0.49706 -0.03283 3.12227 0.09272 -3.06241 -0.42946 -2.54742 1.67932 0.00329 -3.13546 3.13643 -0.00232 3.10387 -0.05825 -0.00594 3.11513 -3.10510 0.01589 0.00517 3.12616 0.55145 2.66475 -1.54297 2.60834 -1.56154 0.51393 -1.49083 0.62248 2.69795 0.00398 3.14046 -3.11679 0.01969 -0.00242 3.13397 -3.12315 0.01325 -3.14029 -0.00151 0.00642 -3.13799 3.13949 0.00071 0.00310 -3.13568 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00008 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 -0.00050 -0.00005 -0.00047 0.00033 -0.00025 -0.00011 0.00008 0.00014 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00019 -0.00002 -0.00005 0.00000 -0.00003 0.00006 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00013 -0.00009 -0.00017 0.00006 0.00033 -0.00004 0.00007 0.00036 0.00016 0.00042 -0.00008 0.00002 0.00003 -0.00005 0.00019 -0.00026 0.00006 -0.00028 0.00010 0.00018 -0.00010 -0.00019 -0.00016 0.00010 0.00021 0.00011 0.00008 -0.00010 -0.00002 0.00011 0.00001 -0.00008 -0.00006 0.00010 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00063 -0.00151 0.00080 -0.00134 0.00040 -0.00174 -0.00314 -0.00322 -0.00317 -0.00325 -0.00296 -0.00305 -0.00007 -0.00007 0.00009 0.00013 0.00020 -0.00235 -0.00234 -0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00009 0.00007 0.00044 0.00040 -0.00031 -0.00035 0.00000 -0.00040 0.00009 -0.00031 0.00000 0.00023 -0.00008 0.00014 -0.00013 -0.00012 -0.00015 -0.00037 -0.00037 -0.00040 0.00001 0.00001 -0.00001 -0.00009 -0.00011 0.00031 0.00029 0.00008 0.00001 -0.00015 -0.00022 0.00005 0.00009 0.00007 0.00011 -0.00004 -0.00008 0.00003 -0.00002 -0.00002 -0.00005 0.00016 0.00010 0.00010 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00011 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00002 0.00008 0.00006 -0.00009 -0.00001 -0.00007 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00004 -0.00005 0.00001 0.00007 0.00001 -0.00008 0.00003 0.00003 -0.00004 0.00006 -0.00002 -0.00006 -0.00003 -0.00001 -0.00004 0.00002 0.00006 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00017 0.00024 0.00026 0.00033 0.00014 0.00021 -0.00063 -0.00070 -0.00066 -0.00073 -0.00061 -0.00068 0.00005 0.00013 -0.00017 -0.00028 -0.00020 0.00002 -0.00006 -0.00009 -0.00017 -0.00004 0.00005 -0.00010 -0.00011 -0.00007 0.00016 0.00000 0.00003 -0.00013 -0.00018 -0.00020 -0.00011 -0.00012 0.00025 0.00013 0.00018 0.00006 0.00021 0.00020 0.00024 0.00029 0.00028 0.00032 0.00025 0.00024 0.00028 -0.00005 0.00003 -0.00003 0.00005 -0.00010 -0.00004 0.00003 0.00008 -0.00004 0.00012 -0.00012 0.00004 0.00011 -0.00005 0.00006 -0.00010 0.00010 -0.00006 -0.00034 0.00005 -0.00037 0.00035 -0.00025 -0.00009 0.00009 0.00013 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00030 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00018 -0.00011 -0.00020 0.00004 0.00041 0.00002 -0.00003 0.00036 0.00010 0.00045 -0.00012 0.00001 0.00001 -0.00003 0.00023 -0.00030 0.00007 -0.00021 0.00011 0.00010 -0.00008 -0.00017 -0.00019 0.00016 0.00019 0.00005 0.00005 -0.00010 -0.00006 0.00013 0.00006 -0.00009 -0.00006 0.00008 -0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00079 -0.00127 0.00105 -0.00101 0.00054 -0.00152 -0.00377 -0.00392 -0.00383 -0.00398 -0.00358 -0.00373 -0.00002 0.00005 -0.00009 -0.00015 0.00000 -0.00232 -0.00241 -0.00011 -0.00020 -0.00004 0.00004 -0.00007 -0.00020 0.00000 0.00061 0.00041 -0.00028 -0.00048 -0.00018 -0.00060 -0.00002 -0.00043 0.00025 0.00035 0.00010 0.00020 0.00009 0.00008 0.00009 -0.00008 -0.00009 -0.00008 0.00027 0.00025 0.00027 -0.00014 -0.00008 0.00028 0.00034 -0.00002 -0.00003 -0.00012 -0.00013 0.00001 0.00021 -0.00005 0.00015 0.00007 -0.00013 0.00008 -0.00012 3.07570 3.05756 3.57338 3.50932 3.59276 3.58525 2.60023 1.93841 2.45800 2.79571 2.62410 1.92015 1.92019 2.65913 2.65905 2.95155 2.07970 2.08141 2.08733 2.09487 2.65280 2.06660 2.65394 2.06861 2.70212 2.07085 2.70117 2.07090 2.12358 1.74166 1.90452 1.91324 1.92378 1.82828 1.50353 2.14001 1.91740 2.12533 1.96528 2.11073 2.11166 2.06076 2.07944 2.05175 2.15157 2.03687 2.04200 2.20424 1.83620 1.89344 1.88234 1.96090 1.95833 1.92765 1.92271 1.91397 1.89852 1.92199 1.92251 1.88358 2.06046 2.09938 2.12315 2.06400 2.09869 2.12031 2.10669 2.08654 2.08994 2.10287 2.08919 2.09111 2.10074 2.10168 2.08076 2.93897 0.25805 0.69025 -1.99066 -1.37368 2.22858 -2.95504 0.15641 -0.58050 2.53096 1.47626 -1.69547 -2.92294 0.20652 -0.40353 -2.50533 1.68965 -2.66036 0.49466 -0.03294 3.12207 0.09268 -3.06237 -0.42953 -2.54762 1.67932 0.00390 -3.13505 3.13615 -0.00280 3.10368 -0.05885 -0.00595 3.11470 -3.10485 0.01625 0.00526 3.12636 0.55153 2.66483 -1.54288 2.60826 -1.56163 0.51385 -1.49056 0.62274 2.69821 0.00384 3.14038 -3.11651 0.02003 -0.00244 3.13394 -3.12327 0.01311 -3.14028 -0.00130 0.00637 -3.13784 3.13956 0.00058 0.00318 -3.13580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.009795 0.002861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130146e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 3 4 5 8 9 10 9 17 9 11 16 26 27 12 13 11 18 19 20 21 14 22 15 23 16 24 16 25 1.6275 1.618 1.8911 1.857 1.9014 1.897 1.3761 1.0258 1.3007 1.4794 1.3886 1.0161 1.0161 1.4072 1.4071 1.5621 1.1005 1.1014 1.1046 1.1086 1.4038 1.0936 1.4044 1.0947 1.4299 1.0959 1.4294 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 3 3 4 4 5 9 1 1 9 9 16 16 26 1 1 12 2 2 5 2 2 2 11 11 18 6 6 6 10 10 20 8 8 14 8 8 15 12 12 16 13 13 16 7 7 14 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 8 5 8 8 10 9 17 17 11 26 27 27 12 13 13 5 6 6 11 18 19 18 19 19 10 20 21 20 21 21 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 121.6825 99.7963 109.1329 109.6183 110.2008 104.7516 86.1474 122.5932 109.8532 121.7467 112.6093 120.9352 120.9887 118.0745 119.13 117.5739 123.2723 116.7162 116.9918 126.2878 105.2109 108.4957 107.8613 112.3419 112.1929 110.4435 110.1603 109.6682 108.7807 110.1147 110.1478 107.9259 118.0594 120.2813 121.6486 118.2591 120.2479 121.4821 120.7041 119.5509 119.7444 120.4874 119.7008 119.8111 120.3647 120.4182 119.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 8 8 3 3 4 4 5 5 10 10 9 9 9 1 1 17 17 11 11 9 9 9 26 26 27 27 1 1 13 13 1 1 12 12 2 2 2 18 18 18 19 19 19 8 8 22 22 8 8 23 23 12 12 24 24 13 13 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 8 8 8 8 8 8 9 9 10 10 10 9 9 9 9 9 9 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 17 9 17 9 17 12 13 12 13 12 13 5 6 11 18 19 2 6 2 6 2 5 10 20 21 14 15 14 15 14 22 14 22 15 23 15 23 6 20 21 6 20 21 6 20 21 16 24 16 24 16 25 16 25 7 15 7 15 7 14 7 168.3452 14.858 39.4884 -113.9987 -78.737 127.7758 -169.0957 9.1864 -33.0407 145.2414 84.7885 -96.9295 -167.4705 11.8296 -23.1158 -143.5364 96.8101 -152.2942 28.4795 -1.8808 178.8929 5.3125 -175.4631 -24.6061 -145.9564 96.218 0.1885 -179.6484 179.7042 -0.1327 177.8385 -3.3377 -0.3401 178.4837 -177.909 0.9106 0.2961 179.1157 31.5955 152.6792 -88.4055 149.4468 -89.4694 29.4458 -85.418 35.6657 154.581 0.2278 179.9351 -178.579 1.1282 -0.1389 179.5633 -178.9431 0.759 -179.9255 -0.0867 0.3677 -179.7934 179.8795 0.0407 0.1777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.24519999999984 AuxInfo=1/0/N:14,15,12,13,11,10,16,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SSO1O1NN2NC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s5s6;s2;s6s10;s8;s8;s12;s13;s7s14s15;s5;s10;s10;s11;s11;s12;s13;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.439320 0.000000 1.452231 5.166650 0.000000 1.438700 4.876181 2.500440 0.000000 1.762573 2.749430 2.460636 2.595356 0.000000 3.173843 2.644652 4.460109 3.333399 2.395405 0.000000 5.885232 8.051826 6.531919 6.561688 6.587145 6.057980 0.000000 1.694303 5.056250 2.589824 2.598365 2.756207 3.255172 4.190958 0.000000 2.778334 1.817254 3.782037 3.231377 1.380010 1.298111 6.637342 3.324535 0.000000 5.345921 1.824200 6.386955 5.538022 3.946403 2.504049 7.946131 5.600853 2.609371 0.000000 4.642665 2.703523 5.900529 4.690776 3.672596 1.474679 6.802811 4.637907 2.335970 1.543380 0.000000 2.697228 5.349086 3.876167 3.015585 3.542654 3.007665 3.689384 1.406566 3.611167 5.426715 4.173991 0.000000 2.688230 5.824066 2.926421 3.832051 3.578945 4.363888 3.686550 1.406465 4.278382 6.493266 5.662964 2.429659 0.000000 3.987632 6.313275 5.006306 4.377664 4.751373 3.978741 2.430097 2.429527 4.705948 6.179580 4.876617 1.387766 2.809096 0.000000 3.980526 6.723092 4.302475 4.981826 4.776942 5.093199 2.430886 2.429842 5.239924 7.143755 6.212579 2.812498 1.385030 2.460628 0.000000 4.497931 6.941068 5.182434 5.206566 5.267611 4.928856 1.387670 2.803718 5.420445 6.999268 5.862990 2.422381 2.420868 1.418002 1.421539 0.000000 2.431119 2.789056 2.561766 3.309599 1.030534 3.276431 7.341614 3.553758 2.065169 4.338072 4.389794 4.499644 4.128095 5.667385 5.371161 6.038680 0.000000 6.038526 2.423705 7.085199 6.025913 4.661440 3.261391 8.921282 6.458009 3.371668 1.103883 2.207699 6.238588 7.445563 7.047714 8.146324 7.964172 4.994176 0.000000 6.082153 2.424169 7.065890 6.432730 4.650650 3.248915 8.006750 6.135131 3.366493 1.103430 2.208599 5.942156 6.860920 6.506288 7.363071 7.194632 4.979478 1.782871 0.000000 5.164691 3.480187 6.429545 5.338545 4.333868 2.104636 6.216738 4.791406 3.079193 2.202332 1.113692 4.147897 5.667157 4.535107 5.971163 5.455595 5.087161 2.948801 2.355784 0.000000 5.085662 3.462022 6.421696 4.813014 4.317676 2.104474 7.352736 5.177323 3.060279 2.201818 1.114658 4.547628 6.342644 5.274594 6.899269 6.427373 5.073331 2.352350 2.960997 1.789470 0.000000 2.857558 5.134236 4.228282 2.681252 3.573062 2.591613 4.580530 2.172207 3.413609 5.027672 3.665036 1.099825 3.425931 2.154458 3.912281 3.420933 4.592777 5.696627 5.674028 3.781856 3.801366 0.000000 2.838415 5.988424 2.516886 4.137115 3.637427 4.954904 4.576981 2.168691 4.588312 6.927328 6.290614 3.423090 1.098161 3.907175 2.150156 3.418706 3.922713 7.870217 7.295848 6.397085 7.022541 4.329623 0.000000 4.844973 6.805403 5.971994 5.012044 5.526912 4.333269 2.677741 3.412278 5.274029 6.387987 4.975094 2.147837 3.894703 1.085622 3.447480 2.180537 6.491373 7.182669 6.681740 4.502908 5.215536 2.474083 4.992781 0.000000 4.836660 7.471244 4.909628 5.927245 5.569140 6.056627 2.675459 3.413919 6.102916 7.973249 7.140095 3.897943 2.148472 3.445947 1.085449 2.182280 6.033569 9.009023 8.106398 6.854414 7.886901 4.997727 2.474754 4.349074 0.000000 6.460224 8.488306 7.241843 6.969009 7.163182 6.337631 1.004559 4.784968 7.077652 8.182475 6.944973 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31.53840 41.53613 41.55144 191.62569 191.72509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33218 -88.09013 -18.74973 -18.74335 -14.03253 -14.03058 -13.98423 -9.99389 -9.97540 -9.93878 -9.93320 -9.93168 -9.92976 -9.92566 -9.91853 -9.91590 -7.93317 -7.69373 -5.95286 -5.95023 -5.94875 -5.71681 -5.71170 -5.70266 -1.09229 -0.96647 -0.89655 -0.87030 -0.83213 -0.80168 -0.72937 -0.72508 -0.70186 -0.67518 -0.63317 -0.58330 -0.58053 -0.56514 -0.53388 -0.50637 -0.49803 -0.49447 -0.44996 -0.43651 -0.43392 -0.42227 -0.41185 -0.39686 -0.39604 -0.38792 -0.37576 -0.37271 -0.36547 -0.35488 -0.33601 -0.32152 -0.30541 -0.30424 -0.28482 -0.26909 -0.26163 -0.25252 -0.24796 -0.22471 -0.21452 -0.20000 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2.494265 8.684888 5.945632 2.594110 0.000000 4.696872 2.755678 6.105192 4.554100 3.649469 1.479361 7.704321 5.037650 2.315106 1.562051 0.000000 2.823598 5.772086 4.128605 3.209667 3.686305 3.341729 3.728151 1.407151 3.895616 5.754499 4.594409 0.000000 2.801363 6.414092 3.063674 4.047301 3.793434 4.794749 3.727041 1.407115 4.688789 6.978767 6.231396 2.476408 0.000000 4.124508 6.888704 5.241730 4.571285 4.915019 4.428047 2.445445 2.410187 5.077801 6.675843 5.524351 1.403778 2.840130 0.000000 4.111459 7.433583 4.457094 5.193286 4.996977 5.603111 2.445672 2.413200 5.707760 7.752589 6.941179 2.844677 1.404391 2.466399 0.000000 4.652187 7.658255 5.393011 5.423314 5.480146 5.464043 1.388598 2.795823 5.887261 7.630964 6.647766 2.462725 2.460176 1.429895 1.429405 0.000000 2.438506 2.891484 2.616132 3.491949 1.025811 3.301762 7.531540 3.692634 2.105111 4.387446 4.410747 4.597935 4.270833 5.792017 5.538309 6.207305 0.000000 6.302855 2.476811 7.445270 6.234967 4.827122 3.405993 9.708074 6.941614 3.515788 1.100537 2.226691 6.709772 8.023357 7.648030 8.819151 8.664037 5.216687 0.000000 5.896506 2.468547 7.004205 6.230411 4.317391 2.988690 8.491014 6.160013 3.099951 1.101445 2.225522 5.950217 7.049855 6.698371 7.688508 7.540748 4.762104 1.808633 0.000000 5.344488 3.708424 6.822189 5.222480 4.442664 2.123325 7.394019 5.329460 3.181380 2.201539 1.104560 4.638678 6.481126 5.324363 6.983087 6.485883 5.272827 2.768248 2.440708 0.000000 4.961541 3.207745 6.391589 4.458304 4.132397 2.115033 8.357837 5.513592 2.876540 2.204946 1.108557 5.036046 6.810021 6.051130 7.586783 7.271716 4.862025 2.419580 3.099953 1.789609 0.000000 2.942599 5.364660 4.473452 2.839754 3.636984 2.740203 4.627169 2.174378 3.537247 5.169739 3.847672 1.093588 3.457323 2.185759 3.937724 3.463851 4.627707 6.031979 5.502190 3.899736 4.135102 0.000000 2.903960 6.542226 2.558205 4.318829 3.842970 5.330857 4.626855 2.174878 4.964265 7.376245 6.791665 3.458160 1.094661 3.934316 2.185472 3.461936 4.059458 8.408191 7.466766 7.169649 7.358622 4.344725 0.000000 4.988594 7.363494 6.228440 5.195586 5.679454 4.757488 2.686874 3.407389 5.619670 6.877327 5.625320 2.165383 3.935971 1.095852 3.459990 2.190963 6.616936 7.781767 6.878785 5.235078 6.098824 2.518229 5.030159 0.000000 4.968549 8.252090 5.030029 6.141936 5.806614 6.598392 2.688608 3.410663 6.606560 8.653126 7.935097 3.940547 2.167575 3.460547 1.095884 2.191271 6.222376 9.735448 8.522158 7.975580 8.620672 5.033597 2.519135 4.367725 0.000000 6.623138 9.221049 7.475536 7.178417 7.350541 6.858146 1.016101 4.785993 7.521908 8.842769 7.784473 4.054475 4.555076 2.658547 3.371811 2.100314 8.145762 9.820305 8.636552 7.347117 8.403065 4.787073 5.521745 2.465850 3.702165 0.000000 6.618693 9.516167 7.108150 7.472690 7.390538 7.441447 1.016125 4.788270 7.835449 9.443705 8.549215 4.557801 4.056174 3.372145 2.660173 2.100872 8.021192 10.491805 9.201283 8.271234 9.242515 5.523335 4.789472 3.700577 2.469255 1.742637 0.000000 0.6739515 0.2464527 0.2062345 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 39707 LenC2= 6991 LenP2D= 22092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.30D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1458.55680761718 -1458.28327454093 0.273533076243 -1458.88045449949 -0.597179958553 -1458.86726782959 0.013186669893 -1459.05789220018 -0.190624370583 -1459.13368199452 -0.075789794349 -1459.13648741713 -0.002805422606 -1459.13748165919 -0.000994242063 -1459.13755278332 -0.000071124122 -1459.13755539272 -0.000002609403 -1459.13764532037 -0.000089927654 -1459.13764552974 -0.000000209365 -1459.13764556998 -0.000000040241 -1459.13764602783 -0.000000457850 -1459.13764604084 -0.000000013010 -1459.13764604133 -0.000000000492 -1459.13764604144 -0.000000000112 -1459.13764604143 0.000000000013 -1459.13764604142 0.000000000005 -1459.13764604 19 1.455711874407e+03 -6.187567096394e+03 1.898704549212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46116017e+00 -2.89145853e+00 4.25747849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008027311 -0.092650201 0.059365032 -0.020850591 0.020780322 0.032002138 0.045459146 0.138631672 0.103625476 -0.059193459 0.028019279 -0.180825665 -0.036729293 -0.023408342 0.023852946 0.007431421 0.002567371 -0.007134439 -0.002754803 0.005824292 -0.002081628 0.049591757 -0.050036439 0.000015072 0.006609431 -0.008929956 -0.010595118 -0.013814996 -0.018515239 -0.001369158 0.015389223 -0.004022180 -0.017540628 -0.012974729 0.001833611 -0.015336111 -0.005402591 0.015795879 0.011959080 0.002695147 0.002062742 0.003799129 0.000448587 -0.005337907 -0.004999162 0.008873037 -0.010289183 0.003527662 0.008957360 0.002454518 -0.006574155 0.001681098 0.001376234 0.000511739 0.000960256 0.001605371 -0.000121084 -0.003029495 0.003167682 -0.000550332 0.001281040 -0.000520305 0.004794916 0.002105503 0.001406751 0.004279555 -0.000643223 -0.000293598 -0.001742377 0.000737261 -0.004565452 -0.004177693 0.004760227 -0.000048900 0.004378189 -0.001080267 -0.008379599 -0.008599775 0.007520262 0.001471574 0.009536390 0.180825665 0.034008864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1459.21323343713 -1459.21326978030 -0.000036343175 -1459.21325655332 0.000013226981 -1459.21327025883 -0.000013705507 -1459.21327085322 -0.000000594389 -1459.21327090481 -0.000000051592 -1459.21327091241 -0.000000007600 -1459.21327091294 -0.000000000528 -1459.21327091296 -0.000000000019 -1459.21327091297 -0.000000000009 -1459.21327091 10 1.453968929996e+03 -6.071970863352e+03 1.842338167414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.307759 -88.092263 -18.769164 -18.766258 -14.043413 -14.033798 -13.992410 -9.999012 -9.979097 -9.951953 -9.939651 -9.937339 -9.934308 -9.931172 -9.924927 -9.923658 -7.898061 -7.692999 -5.917778 -5.916594 -5.915202 -5.715908 -5.712058 -5.702157 -0.980774 -0.888837 -0.884808 -0.867551 -0.822549 -0.794066 -0.713996 -0.708085 -0.701690 -0.663860 -0.632080 -0.583836 -0.564466 -0.563973 -0.530869 -0.501460 -0.498125 -0.481241 -0.450372 -0.436323 -0.423257 -0.420248 -0.413248 -0.399380 -0.396353 -0.389006 -0.373145 -0.367040 -0.364854 -0.352537 -0.330958 -0.327579 -0.303643 -0.300658 -0.266473 -0.251381 -0.249314 -0.243367 -0.239650 -0.222722 -0.221605 -0.200421 -0.195698 -0.100449 -0.067931 -0.056213 -0.030822 -0.023162 -0.012804 0.008978 0.024762 0.041826 0.045419 0.081593 0.085386 0.089021 0.095838 0.101589 0.106254 0.134671 0.141528 0.143889 0.152168 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22735 0.97810 1.00476 1.14832 0.58372 1.79684 1.79724 1.79604 0.20977 0.20884 0.20830 0.69123 0.70466 0.69727 0.49286 0.43160 0.29906 0.74108 1.22729 0.97839 1.00782 1.08505 0.84792 1.79375 1.79465 1.80591 0.21201 0.21174 0.21013 0.63328 0.64766 0.79017 0.52383 0.50058 0.82648 1.13286 0.85889 0.97984 1.01297 1.21120 0.97659 1.07646 0.49634 0.36710 0.43291 1.13288 0.85886 0.98386 1.01651 1.18814 1.21938 0.84857 0.46251 0.48382 0.29370 1.15939 0.83090 0.82678 0.82177 1.01787 1.01240 1.00174 0.31395 0.26221 0.33175 1.15972 0.83043 0.87849 0.73312 1.04391 0.91128 0.97145 0.22814 0.09850 0.18514 1.15903 0.83141 0.81186 0.75855 1.01312 1.05263 1.09043 0.27052 0.32586 0.37406 1.17438 0.81397 0.74586 0.57141 0.81280 0.86011 0.92358 0.04162 0.05907 0.09644 1.17459 0.81422 0.77789 0.40110 0.81406 0.84390 0.85003 0.14006 0.06639 0.15373 1.17439 0.81420 0.72410 0.77381 0.93192 0.81837 0.87680 0.20753 0.16099 0.18589 1.17437 0.81423 0.73935 0.62124 0.81569 0.90746 0.90283 0.12361 0.17181 0.11716 1.17441 0.81403 0.76097 0.52720 0.91596 0.84115 0.85012 0.08243 0.00794 0.16871 1.17440 0.81406 0.75654 0.54058 0.86728 0.89389 0.84938 -0.00281 0.17411 0.15952 1.17431 0.81416 0.74543 0.54355 0.87839 0.89145 0.86545 0.09974 0.22450 0.17137 1.17431 0.81417 0.74540 0.53849 0.90290 0.86442 0.86717 0.19618 0.11487 0.17234 1.17447 0.81412 0.77376 0.30531 0.83775 0.84309 0.86683 -0.04350 -0.03539 -0.05453 0.47992 0.16770 0.50871 0.22644 0.51116 0.20996 0.51295 0.25608 0.51055 0.25123 0.50444 0.20391 0.50675 0.20786 0.51355 0.25544 0.51338 0.25495 0.49386 0.19047 0.49388 0.19092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O N N N C C C C C C C C C H H H H H H H H H H H 0.982976 0.162259 -0.545162 -0.488230 -0.578756 -0.040181 -0.687477 -0.099232 -0.035958 -0.668020 -0.387749 -0.142906 -0.226942 -0.408354 -0.390252 0.518091 0.352380 0.264845 0.278880 0.230977 0.238218 0.291650 0.285387 0.231015 0.231673 0.315668 0.315197 0.00000 1.60503031e+00 -2.78622133e+00 4.29313848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0796 -7.0819 1.0912 8.2454 -77.0686 -110.7793 -111.0364 -3.8416 3.4735 8.7207 22.5595 -11.1512 -11.4083 -3.8416 3.4735 8.7207 216.4829 -100.1627 -32.7715 42.6723 -100.5741 -2.6790 46.7019 -16.9465 -19.0974 -0.2790 -4191.9139 -1615.4206 -612.2784 -169.4670 366.7553 -74.6643 -48.9125 180.2870 -24.9923 -847.3400 -917.0661 -351.8759 30.4527 1.0395 -15.5205 0 -1459.2132709 9.476E-9 2.831E-5 16.7724273,-8.2906306,-8.4817967,-2.8561403,2.5824441,6.4836238 C01 [X(C9H11N3O2S2)] 1.6050303 -2.7862213 0.4293138 @ 0.000018865 0.000011606 -0.000074008 0.000008338 0.000028605 0.000014848 -0.000010003 -0.000006098 -0.000003694 0.000017153 0.000009182 0.000034965 -0.000106530 -0.000074065 0.000030713 0.000006523 -0.000007187 -0.000036863 0.000000852 -0.000014044 0.000017103 0.000030529 -0.000028419 0.000001993 0.000051525 0.000058164 0.000031686 0.000055021 -0.000035038 -0.000080506 -0.000061027 -0.000001968 0.000072951 -0.000030715 0.000010624 0.000006724 -0.000028219 0.000030712 -0.000011097 0.000014259 -0.000021754 -0.000001902 0.000020273 -0.000001995 0.000012379 -0.000018209 0.000020116 -0.000000578 0.000012739 0.000013659 -0.000033173 -0.000002606 0.000005460 0.000012257 -0.000011149 0.000010037 0.000008781 0.000012617 0.000001408 -0.000010511 0.000010520 -0.000009741 -0.000007979 0.000001744 -0.000009659 0.000003569 -0.000000354 0.000002429 -0.000001461 0.000002230 0.000001628 0.000008454 -0.000004247 0.000002490 -0.000003738 0.000006468 0.000001730 0.000006833 0.000003404 0.000002118 0.000002252 246.24519999999984 AuxInfo=1/0/N:14,15,12,13,11,10,16,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SSO1O1NN2NC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s5s6;s2;s6s10;s8;s8;s12;s13;s7s14s15;s5;s10;s10;s11;s11;s12;s13;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000231302 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H11N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.24519999999984 0 1 AuxInfo=1/0/N:14,15,12,13,11,10,16,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SSO1O1NN2NC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s5s6;s2;s6s10;s8;s8;s12;s13;s7s14s15;s5;s10;s10;s11;s11;s12;s13;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17558.inp" -scrdir="/scratch/" chk=000231302-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 000231302 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000067 0.094591 0.033101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.848927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.4504904772 198 452 198 67 67 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.24519999999984 AuxInfo=1/0/N:14,15,12,13,11,10,16,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SSO1O1NN2NC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s5s6;s2;s6s10;s8;s8;s12;s13;s7s14s15;s5;s10;s10;s11;s11;s12;s13;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.557960 0.000000 1.627535 5.356018 0.000000 1.618020 4.907448 2.834260 0.000000 1.891128 2.803869 2.696780 2.872122 0.000000 3.273515 2.748085 4.710139 3.368849 2.388321 0.000000 6.040649 8.861407 6.732886 6.765696 6.811340 6.639099 0.000000 1.857026 5.511602 2.842295 2.853358 2.968730 3.596433 4.184416 0.000000 2.876413 1.901403 4.002846 3.320308 1.376116 1.300670 7.144475 3.660390 0.000000 5.428000 1.897047 6.586200 5.540177 3.919237 2.494265 8.684887 5.945631 2.594110 0.000000 4.696872 2.755677 6.105192 4.554099 3.649469 1.479361 7.704320 5.037650 2.315106 1.562051 0.000000 2.823598 5.772086 4.128605 3.209667 3.686305 3.341728 3.728151 1.407151 3.895616 5.754499 4.594409 0.000000 2.801363 6.414092 3.063674 4.047301 3.793433 4.794749 3.727041 1.407114 4.688788 6.978767 6.231396 2.476408 0.000000 4.124508 6.888705 5.241730 4.571285 4.915019 4.428047 2.445445 2.410186 5.077801 6.675843 5.524351 1.403778 2.840130 0.000000 4.111459 7.433584 4.457094 5.193286 4.996977 5.603111 2.445672 2.413200 5.707760 7.752589 6.941179 2.844677 1.404392 2.466400 0.000000 4.652187 7.658255 5.393011 5.423314 5.480146 5.464043 1.388598 2.795823 5.887261 7.630965 6.647767 2.462726 2.460176 1.429895 1.429405 0.000000 2.438505 2.891484 2.616132 3.491949 1.025811 3.301763 7.531540 3.692634 2.105111 4.387446 4.410746 4.597935 4.270833 5.792017 5.538309 6.207305 0.000000 6.302855 2.476811 7.445271 6.234968 4.827122 3.405994 9.708074 6.941614 3.515788 1.100537 2.226691 6.709772 8.023357 7.648031 8.819151 8.664038 5.216688 0.000000 5.896505 2.468547 7.004206 6.230410 4.317391 2.988690 8.491013 6.160013 3.099951 1.101445 2.225522 5.950217 7.049854 6.698371 7.688508 7.540749 4.762104 1.808633 0.000000 5.344487 3.708423 6.822189 5.222479 4.442664 2.123324 7.394019 5.329459 3.181380 2.201539 1.104560 4.638678 6.481126 5.324363 6.983087 6.485883 5.272827 2.768248 2.440707 0.000000 4.961541 3.207744 6.391589 4.458304 4.132397 2.115033 8.357837 5.513592 2.876540 2.204946 1.108557 5.036046 6.810021 6.051130 7.586783 7.271717 4.862025 2.419580 3.099953 1.789610 0.000000 2.942600 5.364661 4.473453 2.839754 3.636984 2.740203 4.627168 2.174378 3.537247 5.169739 3.847672 1.093588 3.457322 2.185758 3.937724 3.463852 4.627707 6.031980 5.502190 3.899735 4.135102 0.000000 2.903960 6.542226 2.558205 4.318829 3.842970 5.330857 4.626855 2.174878 4.964265 7.376245 6.791665 3.458160 1.094661 3.934317 2.185472 3.461936 4.059457 8.408192 7.466766 7.169649 7.358622 4.344726 0.000000 4.988594 7.363494 6.228441 5.195586 5.679454 4.757488 2.686873 3.407389 5.619670 6.877327 5.625320 2.165383 3.935971 1.095851 3.459990 2.190963 6.616936 7.781767 6.878785 5.235078 6.098824 2.518229 5.030159 0.000000 4.968549 8.252090 5.030030 6.141936 5.806614 6.598392 2.688607 3.410663 6.606560 8.653125 7.935096 3.940547 2.167576 3.460547 1.095883 2.191270 6.222375 9.735448 8.522157 7.975579 8.620672 5.033597 2.519135 4.367724 0.000000 6.623139 9.221049 7.475536 7.178417 7.350541 6.858145 1.016101 4.785993 7.521908 8.842769 7.784474 4.054475 4.555077 2.658547 3.371811 2.100315 8.145762 9.820306 8.636551 7.347117 8.403065 4.787073 5.521746 2.465850 3.702166 0.000000 6.618693 9.516167 7.108149 7.472690 7.390537 7.441446 1.016125 4.788270 7.835448 9.443705 8.549215 4.557801 4.056174 3.372145 2.660173 2.100871 8.021191 10.491805 9.201282 8.271233 9.242515 5.523334 4.789471 3.700576 2.469254 1.742638 0.000000 C9H11N3O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.24519999999984 AuxInfo=1/0/N:14,15,12,13,11,10,16,8,9,7,6,5,3,4,2,1/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:27SSO1O1NN2NC3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s5s6;s2;s6s10;s8;s8;s12;s13;s7s14s15;s5;s10;s10;s11;s11;s12;s13;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6739515 0.2464528 0.2062345 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= 8001 NPrTT= 39707 LenC2= 6991 LenP2D= 22092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.30D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1458.58135210006 -1457.89457341030 0.686778689750 -1458.66778830379 -0.773214893487 -1458.72420008890 -0.056411785104 -1459.11263905241 -0.388438963517 -1459.16470644074 -0.052067388327 -1459.20516225030 -0.040455809564 -1459.21268983561 -0.007527585311 -1459.21296374288 -0.000273907267 -1459.21313930608 -0.000175563202 -1459.21314183410 -0.000002528014 -1459.21314307287 -0.000001238777 -1459.21320585820 -0.000062785324 -1459.21320607664 -0.000000218439 -1459.21320580104 0.000000275597 -1459.21320616144 -0.000000360397 -1459.21320620230 -0.000000040867 -1459.21320620689 -0.000000004582 -1459.21320620707 -0.000000000186 -1459.21320620711 -0.000000000041 -1459.21320620714 -0.000000000027 -1459.21320621 21 1.453969371667e+03 -6.071971227575e+03 1.842338159223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022950. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 4.97D+02 1.08D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 1.89D+02 2.98D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 9.78D-01 1.60D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 5.89D-04 2.97D-03. 68 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.27D-07 5.12D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 1.33D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 4.92D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.045 12.342 174.606 9.517 -19.601 121.425 400.354 45.906 387.695 25.146 -80.358 297.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1389.400S Wed Jan 3 14:37:52 2018 -88.30775 -88.09227 -18.76915 -18.76626 -14.04341 -14.03380 -13.99239 -9.99901 -9.97910 -9.95195 -9.93965 -9.93734 -9.93430 -9.93117 -9.92492 -9.92366 -7.89806 -7.69300 -5.91777 -5.91659 -5.91520 -5.71591 -5.71206 -5.70216 -0.98077 -0.88884 -0.88481 -0.86755 -0.82255 -0.79404 -0.71400 -0.70809 -0.70170 -0.66386 -0.63208 -0.58384 -0.56447 -0.56397 -0.53087 -0.50143 -0.49813 -0.48124 -0.45037 -0.43632 -0.42326 -0.42025 -0.41326 -0.39939 -0.39635 -0.38901 -0.37315 -0.36705 -0.36486 -0.35254 -0.33096 -0.32758 -0.30365 -0.30066 -0.26647 -0.25138 -0.24932 -0.24337 -0.23965 -0.22272 -0.22160 -0.20043 -0.19570 -0.10045 -0.06793 -0.05622 -0.03082 -0.02316 -0.01281 0.00899 0.02478 0.04183 0.04542 0.08160 0.08538 0.08902 0.09585 0.10159 0.10627 0.13468 0.14153 0.14389 0.15217 0.16015 0.17192 0.18452 0.20381 0.21233 0.22015 0.24680 0.25462 0.26063 0.26626 0.26916 0.28848 0.29055 0.29414 0.30016 0.31401 0.31797 0.32432 0.33034 0.34481 0.35564 0.36199 0.36366 0.37248 0.37863 0.38852 0.39755 0.40427 0.40770 0.42020 0.42400 0.43956 0.45605 0.46142 0.46997 0.48058 0.49879 0.51574 0.52191 0.55320 0.56839 0.59156 0.59905 0.60460 0.60583 0.61313 0.62316 0.63990 0.64964 0.66091 0.67725 0.69014 0.72266 0.73068 0.75960 0.76986 0.77975 0.79708 0.82413 0.83142 0.85981 0.86573 0.88594 0.90198 0.91050 0.92929 0.93503 0.94765 0.96983 1.00252 1.01640 1.03331 1.04542 1.07405 1.08014 1.10767 1.15298 1.19091 1.19901 1.21794 1.30657 1.32668 1.37608 1.42687 1.44535 1.47486 1.57824 5.05837 5.08326 5.11440 5.13158 5.14061 5.19271 7.35355 7.41241 22.25664 22.40040 22.50781 22.51724 22.55417 22.59686 22.60882 22.68707 22.75680 31.46706 31.46868 31.52887 41.43031 41.45319 191.59056 191.66004 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O N N N C C C C C C C C C H H H H H H H H H H H 0.983170 0.162302 -0.545150 -0.488321 -0.578795 -0.040192 -0.687451 -0.099001 -0.036005 -0.667991 -0.387720 -0.143251 -0.226944 -0.408286 -0.390250 0.518035 0.352382 0.264841 0.278863 0.230972 0.238224 0.291653 0.285352 0.231028 0.231684 0.315666 0.315187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O O N N N C C C C C C C C C 0.983170 0.162302 -0.545150 -0.488321 -0.226413 -0.040192 -0.056597 -0.099001 -0.036005 -0.124288 0.081476 0.148401 0.058408 -0.177258 -0.158567 0.518035 0.00000 -1.56321831e+00 -2.70422386e+00 -8.75863359e-01 2.35044627e+02 1.23418902e+01 1.74605809e+02 9.51727803e+00 -1.96005097e+01 1.21424670e+02 -13.1410 -4.1072 -0.0021 -0.0021 -0.0013 5.6609 21.2395 33.2397 54.1933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5458 32.8282 54.1035 73.4459 94.3092 136.0215 139.5235 158.2618 198.4677 215.1483 232.4416 261.8789 288.3490 326.3486 384.0025 400.2656 406.3456 411.2419 414.8881 418.7085 438.3994 472.1282 513.8690 559.9185 569.8992 599.8377 621.1105 629.7118 667.4820 718.7452 730.6395 801.2365 809.5658 816.6395 833.8360 845.1290 916.0497 942.2685 949.6425 966.9891 973.9565 980.3399 998.7214 1023.8891 1049.2592 1125.7298 1134.8471 1166.2097 1188.2843 1204.3781 1259.9498 1297.1923 1305.1616 1318.8852 1324.2229 1400.5297 1436.2947 1442.9615 1463.1226 1489.3480 1584.5838 1613.1467 1639.6140 1650.3681 2982.7496 3040.0624 3057.1781 3127.5800 3135.8087 3138.5500 3164.5404 3175.4552 3524.9318 3561.9933 3700.8662 4.8155 5.0100 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