Gaussian 09 GINC-KIMIK2032 CBGUSER 000042812 EM64L-G09RevD.01 12-May-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 300.2693999999998 0 1 AuxInfo=1/0/N:19,20,15,16,11,12,9,10,13,14,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:30SSOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s1s7;s2s8s13;s11;s12s15;s1s3s5;s2s4s6;s3;s4;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4482.inp" -scrdir="/scratch/" chk=000042812.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042812 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 12 13 15 15 16 19 19 19 20 20 20 13 17 14 18 17 19 18 20 17 18 9 13 10 14 10 11 12 15 21 16 22 14 16 23 24 25 26 27 28 29 30 1.7828 1.7704 1.783 1.7702 1.3677 1.4319 1.3677 1.432 1.2257 1.2258 1.3445 1.3452 1.3446 1.3451 1.4069 1.3929 1.393 1.3938 1.0882 1.3938 1.0883 1.3695 1.3868 1.0857 1.0857 1.094 1.0933 1.0943 1.0941 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 13 14 17 18 9 10 7 7 10 8 8 9 9 9 15 10 10 16 1 1 7 2 2 8 11 11 16 12 12 15 1 1 3 2 2 4 3 3 3 25 25 26 4 4 4 28 28 29 1 2 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 19 20 13 14 10 11 11 9 12 12 15 21 21 16 22 22 7 14 14 8 13 13 16 23 23 15 24 24 3 5 5 4 6 6 25 26 27 26 27 27 28 29 30 29 30 30 101.6269 101.6242 115.8424 115.8436 117.7577 117.7521 120.6596 120.2359 119.1045 120.6701 120.2297 119.1002 121.3414 119.8745 118.7842 121.3415 119.869 118.7895 114.4528 123.9712 121.576 114.4716 123.9439 121.5845 119.5553 120.1494 120.2953 119.5571 120.142 120.3009 113.716 121.9348 124.3482 113.7096 121.9464 124.343 110.2749 108.1057 110.1678 108.7386 110.7651 108.7205 110.2319 110.2097 108.1055 110.7494 108.7401 108.7367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 18 18 14 14 19 19 17 17 17 20 20 18 18 18 13 13 9 9 14 14 10 10 7 7 11 11 7 7 10 10 8 8 9 9 9 9 21 21 10 10 22 22 1 1 7 7 11 11 23 23 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 17 17 14 14 18 18 17 17 19 19 19 18 18 20 20 20 9 9 13 13 10 10 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 7 14 3 5 8 13 4 6 1 5 25 26 27 2 6 28 29 30 10 11 1 14 9 12 2 13 8 12 8 12 15 21 15 21 16 22 16 22 16 23 16 23 15 24 15 24 2 8 2 8 12 24 12 24 90.0101 -90.0049 149.6637 -29.9938 -90.0242 89.9942 179.6699 0.003 -179.6607 -0.0127 -60.9108 -179.6677 61.6589 -179.6595 -0.0019 61.3962 -61.1529 -179.8699 -0.0109 -179.9995 179.9938 0.0084 -0.0152 179.9886 -179.9693 0.0128 0.0148 -179.9889 -179.9964 -0.0002 179.9974 -0.0146 0.0086 179.9966 179.9939 0.0027 -0.0023 -179.9936 -0.0144 179.9922 179.9975 0.004 -0.0035 -179.9912 179.9879 0.0001 -0.0133 -179.9935 179.9707 -0.0096 0.0117 179.9994 -179.9949 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 180 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9438 LenP2D= 29275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.03D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00652 0.01258 0.01269 0.01350 0.01484 0.01853 0.02134 0.02141 0.02166 0.02176 0.02177 0.02179 0.02191 0.02210 0.02211 0.02257 0.02276 0.02393 0.02774 0.04180 0.08479 0.08622 0.10271 0.10295 0.10806 0.10825 0.15020 0.15777 0.15998 0.16000 0.16001 0.16005 0.16007 0.16061 0.16133 0.16183 0.20248 0.21994 0.22408 0.22826 0.24440 0.24546 0.24943 0.24998 0.25004 0.25010 0.25053 0.25111 0.25233 0.25589 0.25754 0.26714 0.27642 0.28283 0.30434 0.32022 0.34330 0.34341 0.34347 0.34386 0.34441 0.34445 0.35015 0.35032 0.35316 0.35327 0.37927 0.39681 0.40711 0.42635 0.45530 0.46737 0.46839 0.47566 0.50651 0.51278 0.51589 0.52018 0.52945 0.56198 0.58420 0.92861 0.93556 RFO step: Lambda=-1.06169788D-07. 1 2 3 0.00190268 0.00000181 0.00000000 0.00000088 0.00000008 0.00000008 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 R29 R30 R31 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 A48 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 3.48181 3.52633 3.50553 3.50959 2.62526 2.81405 2.61634 2.81426 2.33815 2.34659 2.62042 2.51986 2.62731 2.51785 2.73765 2.69539 2.69454 2.64316 2.06696 2.64335 2.06727 2.74085 2.70726 2.06964 2.06945 2.08360 2.07534 2.08388 2.08354 2.08340 2.07520 1.74072 1.70325 2.00916 2.01130 2.06171 2.06014 2.10036 2.09454 2.08820 2.09777 2.09323 2.09217 2.08517 2.06472 2.13327 2.08464 2.06584 2.13270 2.07319 2.08749 2.12117 2.03666 2.12016 2.12439 2.10935 2.09183 2.08201 2.10683 2.09301 2.08335 1.83083 2.24783 2.20382 1.85878 2.21800 2.20636 1.91971 1.82132 1.92162 1.94200 1.91482 1.94265 1.92071 1.91895 1.82101 1.91604 1.94287 1.94240 0.77112 -2.42521 -2.98602 0.19444 -1.91181 1.29625 -3.11536 0.03642 -3.08493 0.01909 -1.05550 -3.14015 1.05668 -3.12726 0.00424 1.04349 -1.06913 3.12949 -0.03588 3.11975 3.13005 0.04429 0.01655 -3.12900 -3.08380 -0.00885 0.00553 -3.13211 3.13314 -0.00450 3.13397 -0.01547 0.00631 3.14006 -3.13765 0.00663 0.00000 -3.13891 -0.00371 3.13595 -3.13714 0.00252 0.00267 -3.13908 3.14148 -0.00027 -0.03630 -3.10807 3.04901 -0.02277 -0.00084 3.14091 -3.14051 0.00124 -0.00003 0.00000 0.00002 -0.00005 -0.00005 -0.00002 0.00000 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 -0.00003 -0.00008 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00010 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00011 0.00008 0.00013 -0.00006 -0.00004 -0.00004 0.00003 -0.00007 0.00002 -0.00001 -0.00005 -0.00002 -0.00006 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00009 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00018 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00000 0.00013 -0.00015 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00005 0.00002 0.00008 -0.00005 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00007 0.00000 -0.00028 -0.00026 0.00022 0.00012 -0.00078 -0.00084 -0.00009 -0.00010 -0.00007 -0.00008 -0.00007 -0.00040 -0.00034 0.00006 0.00005 0.00009 0.00012 0.00014 0.00021 0.00014 0.00022 0.00009 -0.00005 0.00004 -0.00031 -0.00018 -0.00033 -0.00019 0.00016 0.00008 0.00018 0.00010 0.00022 0.00019 0.00009 0.00005 -0.00006 -0.00011 0.00003 -0.00002 0.00003 -0.00003 0.00007 0.00000 -0.00021 -0.00031 -0.00013 -0.00023 -0.00005 0.00002 0.00000 0.00007 -0.00007 0.00007 0.00015 -0.00013 -0.00008 -0.00002 0.00000 -0.00010 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00013 -0.00004 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00014 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00036 0.00007 -0.00006 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00014 -0.00009 -0.00004 0.00019 -0.00023 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00011 0.00002 0.00010 0.00005 -0.00010 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00005 -0.00003 -0.00004 0.00007 0.00002 0.00002 -0.00004 -0.00003 -0.00137 -0.00108 0.00120 0.00111 0.00187 0.00181 0.00060 0.00071 0.00060 0.00069 -0.00021 -0.00017 -0.00016 -0.00026 -0.00036 0.00011 0.00006 0.00005 0.00030 0.00002 0.00038 0.00009 0.00016 0.00019 0.00018 0.00023 -0.00044 -0.00047 -0.00016 -0.00020 0.00028 0.00037 0.00001 0.00010 0.00018 0.00014 0.00021 0.00018 0.00016 0.00018 0.00007 0.00009 -0.00005 0.00003 -0.00001 0.00007 -0.00061 -0.00068 -0.00031 -0.00038 -0.00014 -0.00022 -0.00016 -0.00024 0.00004 0.00015 0.00028 -0.00019 -0.00012 -0.00007 0.00003 -0.00017 -0.00001 -0.00003 -0.00008 -0.00001 -0.00008 -0.00018 -0.00004 -0.00002 -0.00003 -0.00003 0.00001 -0.00004 0.00001 -0.00023 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00055 0.00005 -0.00007 0.00000 0.00003 0.00000 0.00004 -0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00018 -0.00013 -0.00003 0.00032 -0.00037 0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00009 -0.00004 0.00012 0.00013 -0.00015 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00004 -0.00003 0.00004 0.00005 0.00003 0.00000 -0.00006 -0.00006 -0.00144 -0.00108 0.00092 0.00085 0.00208 0.00193 -0.00017 -0.00013 0.00052 0.00058 -0.00028 -0.00025 -0.00023 -0.00066 -0.00070 0.00017 0.00012 0.00014 0.00042 0.00016 0.00059 0.00022 0.00038 0.00028 0.00014 0.00027 -0.00075 -0.00065 -0.00049 -0.00039 0.00044 0.00045 0.00019 0.00019 0.00040 0.00033 0.00030 0.00023 0.00010 0.00007 0.00010 0.00007 -0.00001 0.00000 0.00006 0.00007 -0.00082 -0.00099 -0.00044 -0.00061 -0.00019 -0.00020 -0.00016 -0.00017 3.48185 3.52648 3.50582 3.50940 2.62514 2.81399 2.61636 2.81409 2.33815 2.34656 2.62034 2.51985 2.62723 2.51767 2.73761 2.69537 2.69451 2.64313 2.06696 2.64332 2.06728 2.74062 2.70727 2.06963 2.06944 2.08358 2.07535 2.08388 2.08353 2.08341 2.07522 1.74078 1.70270 2.00921 2.01123 2.06171 2.06016 2.10036 2.09458 2.08817 2.09772 2.09326 2.09220 2.08519 2.06471 2.13326 2.08465 2.06583 2.13271 2.07337 2.08736 2.12114 2.03698 2.11978 2.12446 2.10935 2.09186 2.08198 2.10680 2.09307 2.08332 1.83074 2.24780 2.20394 1.85891 2.21785 2.20638 1.91971 1.82133 1.92162 1.94197 1.91486 1.94263 1.92075 1.91900 1.82104 1.91604 1.94282 1.94235 0.76968 -2.42628 -2.98510 0.19529 -1.90973 1.29818 -3.11554 0.03628 -3.08441 0.01967 -1.05578 -3.14040 1.05645 -3.12791 0.00354 1.04367 -1.06902 3.12963 -0.03546 3.11991 3.13064 0.04452 0.01693 -3.12872 -3.08366 -0.00858 0.00478 -3.13276 3.13265 -0.00489 3.13441 -0.01502 0.00650 3.14025 -3.13725 0.00696 0.00030 -3.13868 -0.00361 3.13602 -3.13704 0.00259 0.00266 -3.13908 3.14154 -0.00020 -0.03712 -3.10906 3.04857 -0.02337 -0.00103 3.14071 -3.14067 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.005789 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.608458e-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 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 12 13 15 15 16 19 19 19 20 20 20 13 17 14 18 17 19 18 20 17 18 9 13 10 14 10 11 12 15 21 16 22 14 16 23 24 25 26 27 28 29 30 1.8425 1.8661 1.855 1.8572 1.3892 1.4891 1.3845 1.4892 1.2373 1.2418 1.3867 1.3335 1.3903 1.3324 1.4487 1.4263 1.4259 1.3987 1.0938 1.3988 1.094 1.4504 1.4326 1.0952 1.0951 1.1026 1.0982 1.1027 1.1026 1.1025 1.0982 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 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 A48 13 14 17 18 9 10 7 7 10 8 8 9 9 9 15 10 10 16 1 1 7 2 2 8 11 11 16 12 12 15 1 1 3 2 2 4 3 3 3 25 25 26 4 4 4 28 28 29 1 2 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 19 20 13 14 10 11 11 9 12 12 15 21 21 16 22 22 7 14 14 8 13 13 16 23 23 15 24 24 3 5 5 4 6 6 25 26 27 26 27 27 28 29 30 29 30 30 99.736 97.589 115.1162 115.2392 118.1274 118.0371 120.3419 120.0083 119.645 120.1936 119.9334 119.8727 119.4714 118.2997 122.2273 119.441 118.364 122.1948 118.7851 119.6041 121.534 116.6918 121.476 121.7188 120.8568 119.8529 119.2902 120.7122 119.9208 119.367 104.8988 128.7914 126.2694 106.5003 127.0818 126.4151 109.9914 104.3537 110.1008 111.2685 109.7112 111.3058 110.0487 109.948 104.3361 109.7812 111.3185 111.2916 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 13 13 18 18 14 14 19 19 17 17 17 20 20 18 18 18 13 13 9 9 14 14 10 10 7 7 11 11 7 7 10 10 8 8 9 9 9 9 21 21 10 10 22 22 1 1 7 7 11 11 23 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 17 17 14 14 18 18 17 17 19 19 19 18 18 20 20 20 9 9 13 13 10 10 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 7 14 3 5 8 13 4 6 1 5 25 26 27 2 6 28 29 30 10 11 1 14 9 12 2 13 8 12 8 12 15 21 15 21 16 22 16 22 16 23 16 23 15 24 15 24 2 8 2 8 12 24 12 44.1819 -138.9542 -171.0861 11.1408 -109.5389 74.2696 -178.4971 2.0864 -176.7534 1.0938 -60.4759 -179.9171 60.5431 -179.1786 0.2428 59.7878 -61.2567 179.3065 -2.0559 178.7484 179.3385 2.5377 0.9483 -179.2784 -176.6885 -0.5069 0.3169 -179.4566 179.5155 -0.258 179.563 -0.8866 0.3617 179.9121 -179.7739 0.3798 0.0002 -179.8462 -0.2127 179.6767 -179.7448 0.1447 0.1531 -179.8559 179.9933 -0.0157 -2.0799 -178.0795 174.6952 -1.3044 -0.0479 179.961 -179.938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 300.2693999999998 AuxInfo=1/0/N:19,20,15,16,11,12,9,10,13,14,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:30SSOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s1s7;s2s8s13;s11;s12s15;s1s3s5;s2s4s6;s3;s4;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361295 0.000000 2.636787 4.523085 0.000000 4.964712 2.636550 4.646678 0.000000 2.632890 4.432801 2.294488 4.982980 0.000000 4.028962 2.632970 4.002870 2.294486 3.280129 0.000000 2.640758 4.039040 4.755830 6.038928 3.284091 4.371797 0.000000 4.038980 2.641135 5.812175 4.673372 4.614689 3.379849 2.778394 0.000000 3.905427 4.470347 5.923908 6.486658 4.233661 4.708789 1.344546 2.391047 0.000000 4.470030 3.905733 6.383213 5.888057 4.821427 4.275429 2.390907 1.344564 1.406907 0.000000 5.007237 5.861694 6.957754 7.820201 5.094635 5.922521 2.373657 3.648033 1.392927 2.413723 0.000000 5.861410 5.007608 7.714145 6.827502 6.033567 5.237719 3.647937 2.373632 2.413704 1.392965 2.761885 0.000000 1.782813 2.789572 3.946274 4.835394 2.949974 3.464963 1.345235 2.369476 2.302658 2.688573 3.587869 4.080990 0.000000 2.789703 1.783048 4.590942 4.021418 3.726069 2.866482 2.369489 1.345105 2.688635 2.302494 4.081011 3.587704 1.369483 0.000000 6.288700 6.649334 8.201472 8.549915 6.262789 6.653767 3.652967 4.146985 2.429551 2.802503 1.393834 2.402700 4.732119 4.928627 0.000000 6.648991 6.289048 8.534448 8.111728 6.668542 6.358900 4.146916 3.652958 2.802451 2.429580 2.402685 1.393827 4.928657 4.731986 1.386795 0.000000 1.770373 3.971703 1.367719 4.655040 1.225687 3.450621 3.431929 4.714408 4.584240 5.128887 5.593418 6.455401 2.754060 3.568651 6.837693 7.208969 0.000000 3.971043 1.770232 4.119909 1.367696 3.965633 1.225771 4.714398 3.432285 5.129215 4.584721 6.455743 5.594119 3.568267 2.754081 7.209477 6.838389 3.759811 0.000000 3.972004 5.507739 1.431907 5.031907 2.697675 4.344962 5.750349 6.715579 6.814068 7.247392 7.761999 8.497706 5.056898 5.612892 8.945729 9.275410 2.372420 4.680706 0.000000 5.898670 3.971902 5.024779 1.432015 5.320546 2.697677 6.925487 5.678098 7.344742 6.781185 8.600536 7.638221 5.827400 5.119646 9.290859 8.858565 5.187047 2.372508 5.000075 0.000000 5.074526 6.507895 6.958543 8.441620 5.114329 6.512289 2.621107 4.537667 2.152776 3.403229 1.088197 3.850011 3.959228 4.736834 2.141875 3.381669 5.615958 7.078940 7.741277 9.192959 0.000000 6.507645 5.074838 8.262133 6.727675 6.696097 5.361405 4.537591 2.620982 3.403274 2.152832 3.850108 1.088293 4.736760 3.958977 3.381805 2.142004 7.078704 5.616692 9.017468 7.521249 4.938179 0.000000 7.161649 7.722538 9.037814 9.601894 7.040937 7.651593 4.525952 5.232667 3.409607 3.888169 2.154431 3.390720 5.696778 5.987614 1.085684 2.149640 7.670212 8.256796 9.737570 10.303068 2.463150 4.280800 0.000000 7.722177 7.161932 9.573682 8.895342 7.678881 7.188727 5.232593 4.525845 3.888111 3.409584 3.390744 2.154343 5.987602 5.696564 2.149696 1.085680 8.256261 7.670908 10.274772 9.597298 4.280717 2.463154 2.482246 0.000000 4.325192 6.273421 2.081577 5.986043 2.694616 4.994370 5.833446 7.148071 6.894662 7.495228 7.679112 8.714058 5.375953 6.108530 8.879119 9.346575 2.671087 5.498012 1.094032 5.920842 7.527431 9.327169 9.578583 10.343942 0.000000 4.687653 6.097789 2.053917 5.372657 3.768971 5.103741 6.708696 7.587982 7.810904 8.208284 8.793914 9.477894 5.930085 6.431475 9.993520 10.302734 3.280226 5.269456 1.093263 5.260345 8.765418 9.958746 10.797661 11.305795 1.777809 0.000000 4.322689 5.226773 2.080439 4.394408 2.703213 3.636296 5.806429 6.391319 6.715740 6.979559 7.700833 8.148404 5.073547 5.409153 8.778461 8.979088 2.675000 4.099934 1.094271 4.157164 7.803195 8.577419 9.601937 9.928357 1.800894 1.777802 0.000000 6.423483 4.322509 5.724488 2.081215 5.614560 2.700512 7.055033 5.577570 7.287981 6.607880 8.475883 7.299930 6.076306 5.265278 9.025257 8.493581 5.692727 2.674095 5.642039 1.094130 9.138371 7.095007 10.015780 9.145618 6.456576 6.024360 4.700458 0.000000 5.590883 4.325135 4.299434 2.080964 4.700568 2.697020 6.777627 5.963215 7.325066 6.957202 8.533317 7.905979 5.733517 5.268799 9.323610 9.041686 4.602445 2.672014 4.058132 1.094160 9.015018 7.926543 10.297972 9.837632 4.957236 4.295574 3.165683 1.800712 0.000000 6.715612 4.687475 5.717683 2.053982 6.290098 3.768946 7.915160 6.597916 8.359589 7.759021 9.640130 8.598244 6.761351 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5.157949 7.984697 7.198185 6.249638 5.764951 3.754497 2.438149 2.487896 1.425889 2.864410 0.000000 1.842496 2.890423 4.042579 4.705855 3.083845 3.326167 1.333452 2.431237 2.333311 2.748471 3.641195 4.173745 0.000000 2.852847 1.855049 5.252075 4.031226 4.301749 2.974803 2.429970 1.332387 2.746308 2.334455 4.171993 3.641241 1.450394 0.000000 6.441187 6.793402 7.819093 8.786683 5.908446 6.988204 3.705921 4.221653 2.440054 2.831361 1.398700 2.460891 4.773327 4.985210 0.000000 6.796471 6.427781 8.498884 8.447276 6.615015 6.826340 4.221875 3.708279 2.835254 2.439374 2.462567 1.398803 4.987703 4.773813 1.432618 0.000000 1.866052 4.874316 1.389227 5.504730 1.237297 4.011243 3.083248 5.149276 4.385779 5.282771 5.185281 6.633559 2.835453 4.090761 6.525763 7.152528 0.000000 3.511581 1.857192 5.303610 1.384506 4.890520 1.241762 4.648007 3.681782 5.235634 4.831992 6.602988 5.960120 3.442447 2.792911 7.432276 7.156312 4.516065 0.000000 4.022502 7.078959 1.489133 7.152050 2.775602 5.853490 5.360226 7.566484 6.614482 7.634758 7.149785 8.934075 5.261415 6.501050 8.497203 9.304243 2.429742 6.434758 0.000000 5.335290 4.033576 6.388503 1.489244 6.386363 2.778521 6.905216 6.041458 7.559550 7.176924 8.872936 8.216482 5.731612 5.220047 9.697761 9.404851 5.986235 2.427562 7.258875 0.000000 5.223171 6.637033 6.095365 8.482827 4.329642 6.593730 2.649133 4.627461 2.170267 3.467158 1.093786 3.957952 3.975644 4.808828 2.187335 3.467758 4.941109 7.119739 6.645579 9.322487 0.000000 6.618831 5.191228 8.730238 7.161076 7.065522 5.963456 4.626746 2.650454 3.469434 2.170710 3.958112 1.093954 4.810541 3.975881 3.466514 2.187234 7.389383 6.037496 9.735516 8.193621 5.051466 0.000000 7.339923 7.878009 8.511559 9.845258 6.570261 7.983056 4.595563 5.316693 3.435486 3.926388 2.163538 3.442921 5.752190 6.058934 1.095208 2.187945 7.265597 8.481883 9.067056 10.718353 2.527282 4.363533 0.000000 7.879777 7.321210 9.583286 9.310849 7.657787 7.734072 5.316803 4.598170 3.930168 3.435235 3.444509 2.164270 6.061448 5.752962 2.188697 1.095104 8.232671 8.055789 10.360106 10.251452 4.364649 2.528010 2.505471 0.000000 4.425196 7.581737 2.134453 7.927966 2.759030 6.435331 5.238526 7.708671 6.414727 7.579036 6.739231 8.808691 5.413314 6.755797 8.074573 9.016815 2.720664 7.076757 1.102592 8.117833 6.097862 9.691921 8.534100 10.049442 0.000000 4.635977 7.695671 2.057780 7.630080 3.834977 6.599296 6.267138 8.428653 7.568441 8.571654 8.130184 9.902767 6.079991 7.293595 9.496865 10.304983 3.304280 7.065692 1.098221 7.687537 7.605907 10.687584 10.066253 11.371388 1.816665 0.000000 4.385514 7.131863 2.135947 6.910902 2.773734 5.497214 5.625850 7.618808 6.792616 7.720410 7.352201 8.978853 5.477906 6.598084 8.637937 9.376162 2.722897 6.224539 1.102742 6.824249 6.921381 9.734818 9.221023 10.405874 1.803311 1.817194 0.000000 5.872434 4.403173 6.930027 2.135250 6.580218 2.761375 7.064121 6.012560 7.559295 7.085195 8.816839 7.995926 5.991040 5.385232 9.530150 9.161569 6.379871 2.715763 7.709473 1.102560 9.323753 7.912587 10.530083 9.941404 8.500789 8.240050 7.169873 0.000000 4.963019 4.416978 5.605833 2.133923 5.779733 2.776928 6.735648 6.339797 7.534803 7.361554 8.795034 8.495648 5.616914 5.386371 9.728952 9.595785 5.354888 2.724832 6.357811 1.102487 9.122146 8.607936 10.711259 10.498831 7.265817 6.736624 5.878460 1.803851 0.000000 6.132289 4.654950 7.170704 2.057588 7.381898 3.837518 7.855156 6.877086 8.521705 8.083566 9.865008 9.102675 6.630565 6.059610 10.680474 10.337213 6.889964 3.300694 8.053351 1.098150 10.328888 9.010803 11.717631 11.165951 8.966974 8.375963 7.649892 1.817122 1.816770 0.000000 0.3323488 0.2183251 0.1470609 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= 224 224 224 224 224 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9243 LenP2D= 28410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.77D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 224 224 224 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1668.08626008304 -1667.36207784265 0.724182240389 -1668.08410912265 -0.722031280001 -1668.46907275649 -0.384963633842 -1668.47116114607 -0.002088389575 -1668.49174453910 -0.020583393031 -1668.49291708454 -0.001172545441 -1668.49325299943 -0.000335914890 -1668.49326525262 -0.000012253190 -1668.49327193442 -0.000006681796 -1668.49339737365 -0.000125439230 -1668.49339758418 -0.000000210538 -1668.49339769361 -0.000000109423 -1668.49339796763 -0.000000274021 -1668.49339806150 -0.000000093875 -1668.49339806268 -0.000000001176 -1668.49339806281 -0.000000000130 -1668.49339806284 -0.000000000030 -1668.49339806281 0.000000000024 -1668.49339806 19 1.664182256455e+03 -7.583418027051e+03 2.425180946359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08938554e-01 3.10237405e-01 -9.37750135e-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 28 29 30 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018789485 -0.010357035 0.054561851 0.018191227 0.019107931 0.050388123 0.000165607 0.001401573 0.035915992 -0.003554701 0.006344918 0.035574928 -0.010502221 -0.000590544 -0.035228277 -0.007210698 -0.014140982 -0.038030470 0.018861673 -0.017830456 0.009015935 0.021964685 0.016679323 0.009437579 -0.006411161 -0.010047469 -0.001458132 -0.006188836 0.010661232 -0.001724081 -0.026419086 -0.023303606 -0.010223279 -0.024720501 0.025113537 -0.009982502 -0.014647051 -0.051510639 -0.014663291 -0.009974036 0.048246973 -0.014019149 0.001745831 -0.029099498 0.000887147 0.003594155 0.028947617 0.001148684 0.002139280 0.003846982 -0.015524519 0.001631473 -0.000269753 -0.007473714 0.014167113 -0.004826943 -0.018178054 0.013223935 0.004235361 -0.017867450 0.003919199 -0.004313573 0.001464700 0.004035580 0.004041530 0.001532105 -0.004470991 -0.003914768 -0.001776010 -0.004245596 0.004212779 -0.001724242 -0.002701340 -0.003007019 -0.006652844 0.002759137 -0.000307369 0.006918355 -0.002857102 0.003176800 -0.006411593 -0.003127960 0.000104948 -0.006820176 0.000063961 -0.005149314 -0.005727443 0.001778940 0.002547463 0.006639826 0.054561851 0.017065774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1668.53408720258 -1668.53412638609 -0.000039183508 -1668.53412588001 0.000000506082 -1668.53419440873 -0.000068528721 -1668.53419082736 0.000003581373 -1668.53419514587 -0.000004318515 -1668.53419513267 0.000000013199 -1668.53419516299 -0.000000030314 -1668.53419516483 -0.000000001840 -1668.53419516549 -0.000000000666 -1668.53419516553 -0.000000000040 -1668.53419516555 -0.000000000019 -1668.53419517 12 1.662540484949e+03 -7.457512861122e+03 2.363499501167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -88.116864 -88.115626 -18.825814 -18.824738 -18.781680 -18.781473 -14.036213 -14.032244 -10.054724 -10.053479 -9.996272 -9.995822 -9.968273 -9.967461 -9.962757 -9.962406 -9.932624 -9.932131 -9.928242 -9.927165 -7.717933 -7.716729 -5.741173 -5.739914 -5.735721 -5.734946 -5.727547 -5.725992 -1.027716 -1.026636 -0.954020 -0.953399 -0.928545 -0.862258 -0.798967 -0.750897 -0.729222 -0.698581 -0.696335 -0.663738 -0.663229 -0.607532 -0.595486 -0.566366 -0.528034 -0.524641 -0.514072 -0.488760 -0.466180 -0.448689 -0.442773 -0.436717 -0.435019 -0.426269 -0.422821 -0.420579 -0.410559 -0.404522 -0.387314 -0.384147 -0.373448 -0.369824 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74111 1.22723 0.97946 1.00540 1.09706 0.86549 1.79524 1.80035 1.79831 0.21096 0.21017 0.21072 0.66339 0.72855 0.69844 0.48110 0.60438 0.63750 0.74111 1.22723 0.97934 1.00566 1.09778 0.85801 1.79488 1.80286 1.79623 0.21088 0.21002 0.21105 0.66013 0.75863 0.67195 0.41654 0.69376 0.57274 1.13244 0.85926 0.95682 0.88105 1.11022 1.12204 1.17514 0.30358 0.31642 0.39126 1.13243 0.85927 0.95683 0.87804 1.04436 1.19527 1.17030 0.22932 0.39025 0.38387 1.13258 0.85909 0.98406 0.84661 1.14680 1.15454 1.06429 0.34686 0.38565 0.24239 1.13257 0.85910 0.98103 0.85208 1.21246 1.08841 1.06711 0.40343 0.35799 0.22829 1.15976 0.83023 0.88810 0.77099 0.92192 1.15903 0.83930 -0.13637 0.24893 0.21732 1.15979 0.83021 0.89135 0.77252 0.93433 1.15195 0.82715 -0.13921 0.25828 0.22133 1.17437 0.81394 0.77100 0.35725 0.86923 0.91458 0.80247 -0.00203 0.05993 0.17740 1.17437 0.81394 0.77008 0.35285 0.90096 0.88674 0.80030 -0.04555 0.09837 0.19512 1.17439 0.81403 0.75737 0.55680 0.90131 0.94527 0.76559 0.02862 0.17656 0.20269 1.17440 0.81403 0.75732 0.55571 0.89386 0.95064 0.76700 0.05108 0.15813 0.19910 1.17443 0.81405 0.75663 0.61001 0.86166 0.88232 0.80564 0.02238 0.09278 0.19288 1.17443 0.81403 0.75107 0.61841 0.87018 0.87092 0.80439 0.06830 0.15238 0.19491 1.17443 0.81414 0.75889 0.53569 0.92062 0.91434 0.76243 0.08206 0.01908 0.22930 1.17443 0.81414 0.75830 0.53587 0.93009 0.90599 0.76286 0.14031 -0.02545 0.21706 1.17465 0.81416 0.80477 0.34125 0.79115 0.79706 0.85373 0.09983 0.14315 0.11465 1.17465 0.81415 0.80418 0.34583 0.80630 0.77297 0.86353 0.11693 0.14577 0.10847 1.17438 0.81434 0.75306 0.68055 0.94692 0.84270 0.83558 0.19220 0.14333 0.12436 1.17438 0.81434 0.75319 0.68040 0.82395 0.97331 0.82762 0.13999 0.19804 0.12008 0.51054 0.22093 0.51080 0.22143 0.51446 0.24635 0.51444 0.24597 0.50951 0.24219 0.51210 0.24649 0.50957 0.24359 0.50946 0.24264 0.50962 0.24260 0.51205 0.24572 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 28 29 30 S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H 0.245147 0.291213 -0.248224 -0.239933 -0.162877 -0.182463 0.100792 0.092301 0.061860 0.052823 -0.322632 -0.321266 -0.212768 -0.319027 -0.210989 -0.213604 0.065595 0.047217 -0.507420 -0.505306 0.268533 0.267773 0.239195 0.239586 0.248307 0.241405 0.246848 0.247901 0.247782 0.242231 0.00000 1.27790273e-01 -4.34998755e-01 -7.85908204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3248 -1.1057 -1.9976 2.3061 -89.5528 -115.4362 -135.3228 1.3062 -5.5129 -0.4543 23.8845 -1.9990 -21.8855 1.3062 -5.5129 -0.4543 -86.6776 -121.8631 -17.7267 40.4945 -17.0392 -77.2709 -29.2039 -32.3848 -52.1951 -1.2395 -4591.5187 -3040.5231 -726.6951 -23.2812 -89.6217 -131.7267 -253.1748 -93.8907 -247.7001 -1039.1291 -1064.6914 -687.5889 -53.7405 -143.0301 -46.3609 0 -1668.5341952 5.754E-9 2.685E-5 17.757522,-1.4861819,-16.2713401,0.9711254,-4.0986911,-0.3377824 C01 [X(C12H10N2O4S2)] 0.1277903 -0.4349988 -0.7859082 @ -0.000015831 0.000027078 -0.000019419 0.000052833 -0.000004000 -0.000007173 -0.000058876 0.000000180 0.000001034 0.000030434 0.000020109 -0.000036321 -0.000001498 0.000001803 0.000048481 -0.000014584 0.000010587 0.000038340 -0.000030549 0.000023071 -0.000018543 0.000049833 -0.000066078 -0.000004831 0.000007223 0.000004074 0.000011507 -0.000013439 -0.000004240 -0.000009362 0.000022167 0.000027513 0.000010716 0.000037165 -0.000019821 -0.000002070 0.000024289 0.000073866 0.000048266 -0.000094181 -0.000060088 -0.000052943 -0.000001538 0.000004744 -0.000007339 -0.000003988 -0.000007683 0.000003834 0.000060350 -0.000020294 -0.000062036 -0.000018607 -0.000012005 0.000001069 -0.000011852 0.000021795 0.000005663 -0.000051986 -0.000025790 0.000027341 -0.000004907 -0.000004617 0.000002898 -0.000004821 -0.000001247 -0.000008916 0.000001121 -0.000001225 0.000007275 0.000004969 -0.000005899 -0.000009858 0.000010847 0.000001502 0.000013352 0.000006265 -0.000001778 0.000001361 0.000006964 0.000003247 0.000011037 0.000002704 0.000005252 0.000006462 0.000004060 0.000004434 0.000003635 0.000005435 0.000005510 -0.000003458 300.2693999999998 AuxInfo=1/0/N:19,20,15,16,11,12,9,10,13,14,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:30SSOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s1s7;s2s8s13;s11;s12s15;s1s3s5;s2s4s6;s3;s4;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000042812 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H10N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2693999999998 0 1 AuxInfo=1/0/N:19,20,15,16,11,12,9,10,13,14,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:30SSOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s1s7;s2s8s13;s11;s12s15;s1s3s5;s2s4s6;s3;s4;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5253.inp" -scrdir="/scratch/" chk=000042812-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000042812 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000134 0.000036 0.039041 0.015469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.259498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.9386677855 236 544 236 80 80 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 30 30 30 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 0 0 0 300.2693999999998 AuxInfo=1/0/N:19,20,15,16,11,12,9,10,13,14,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:30SSOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s1s7;s2s8s13;s11;s12s15;s1s3s5;s2s4s6;s3;s4;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329754 0.000000 2.597146 5.736339 0.000000 4.457935 2.612780 6.045911 0.000000 2.811759 5.377466 2.344052 6.010092 0.000000 3.516407 2.787866 4.915501 2.345209 4.119307 0.000000 2.745722 4.133701 4.360312 5.964437 2.949949 4.318325 0.000000 4.104931 2.727076 6.404912 4.887901 5.125026 3.763307 2.848419 0.000000 4.039119 4.599405 5.704310 6.589343 4.030773 4.887694 1.386664 2.461226 0.000000 4.589775 4.032536 6.615179 6.124887 5.020193 4.651982 2.459911 1.390313 1.448702 0.000000 5.177855 6.024762 6.450164 7.971225 4.624363 6.142344 2.436315 3.755267 1.426339 2.485419 0.000000 6.015446 5.157949 7.984697 7.198184 6.249638 5.764951 3.754497 2.438149 2.487896 1.425889 2.864410 0.000000 1.842496 2.890423 4.042579 4.705856 3.083845 3.326168 1.333451 2.431237 2.333311 2.748471 3.641195 4.173745 0.000000 2.852847 1.855049 5.252075 4.031226 4.301748 2.974803 2.429969 1.332387 2.746308 2.334454 4.171992 3.641241 1.450394 0.000000 6.441186 6.793401 7.819093 8.786683 5.908445 6.988204 3.705921 4.221653 2.440053 2.831361 1.398700 2.460891 4.773326 4.985209 0.000000 6.796471 6.427781 8.498885 8.447277 6.615015 6.826340 4.221875 3.708280 2.835254 2.439374 2.462567 1.398803 4.987703 4.773813 1.432619 0.000000 1.866052 4.874317 1.389226 5.504731 1.237297 4.011244 3.083249 5.149276 4.385779 5.282771 5.185281 6.633559 2.835454 4.090761 6.525763 7.152528 0.000000 3.511582 1.857193 5.303610 1.384506 4.890520 1.241762 4.648007 3.681782 5.235634 4.831991 6.602988 5.960119 3.442447 2.792911 7.432275 7.156312 4.516066 0.000000 4.022501 7.078959 1.489132 7.152050 2.775602 5.853490 5.360226 7.566484 6.614482 7.634758 7.149785 8.934075 5.261415 6.501049 8.497202 9.304243 2.429741 6.434758 0.000000 5.335290 4.033576 6.388504 1.489244 6.386364 2.778521 6.905216 6.041458 7.559551 7.176924 8.872937 8.216481 5.731612 5.220047 9.697760 9.404852 5.986236 2.427562 7.258875 0.000000 5.223170 6.637033 6.095365 8.482828 4.329642 6.593730 2.649133 4.627462 2.170267 3.467158 1.093786 3.957952 3.975644 4.808828 2.187335 3.467758 4.941109 7.119739 6.645579 9.322488 0.000000 6.618832 5.191228 8.730239 7.161076 7.065522 5.963456 4.626747 2.650454 3.469434 2.170710 3.958113 1.093954 4.810542 3.975882 3.466514 2.187234 7.389383 6.037497 9.735516 8.193621 5.051467 0.000000 7.339923 7.878009 8.511558 9.845257 6.570261 7.983056 4.595563 5.316693 3.435486 3.926388 2.163537 3.442921 5.752190 6.058934 1.095208 2.187945 7.265597 8.481882 9.067056 10.718353 2.527282 4.363533 0.000000 7.879776 7.321210 9.583286 9.310849 7.657786 7.734072 5.316802 4.598170 3.930168 3.435234 3.444509 2.164270 6.061447 5.752961 2.188697 1.095103 8.232671 8.055789 10.360105 10.251451 4.364649 2.528010 2.505470 0.000000 4.425196 7.581738 2.134453 7.927967 2.759031 6.435332 5.238527 7.708672 6.414728 7.579036 6.739232 8.808692 5.413315 6.755797 8.074573 9.016815 2.720664 7.076758 1.102592 8.117834 6.097863 9.691922 8.534101 10.049442 0.000000 4.635976 7.695671 2.057779 7.630080 3.834977 6.599297 6.267138 8.428653 7.568440 8.571654 8.130183 9.902766 6.079991 7.293594 9.496865 10.304983 3.304279 7.065692 1.098221 7.687537 7.605907 10.687584 10.066253 11.371387 1.816665 0.000000 4.385514 7.131863 2.135947 6.910902 2.773734 5.497214 5.625850 7.618808 6.792616 7.720410 7.352201 8.978853 5.477906 6.598083 8.637936 9.376163 2.722897 6.224539 1.102742 6.824250 6.921381 9.734818 9.221023 10.405873 1.803310 1.817194 0.000000 5.872435 4.403173 6.930027 2.135250 6.580218 2.761375 7.064121 6.012559 7.559296 7.085194 8.816839 7.995926 5.991040 5.385232 9.530150 9.161570 6.379871 2.715763 7.709472 1.102559 9.323753 7.912587 10.530083 9.941403 8.500789 8.240049 7.169873 0.000000 4.963020 4.416978 5.605834 2.133924 5.779734 2.776929 6.735649 6.339797 7.534803 7.361553 8.795034 8.495648 5.616914 5.386372 9.728952 9.595785 5.354888 2.724832 6.357811 1.102487 9.122147 8.607936 10.711259 10.498831 7.265818 6.736624 5.878460 1.803850 0.000000 6.132289 4.654950 7.170705 2.057588 7.381899 3.837518 7.855156 6.877086 8.521706 8.083566 9.865008 9.102675 6.630565 6.059611 10.680474 10.337213 6.889965 3.300694 8.053351 1.098151 10.328888 9.010803 11.717631 11.165951 8.966975 8.375963 7.649893 1.817123 1.816770 0.000000 C12H10N2O4S2 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 0 0 0 300.2693999999998 AuxInfo=1/0/N:19,20,15,16,11,12,9,10,13,14,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:30SSOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s1s7;s2s8s13;s11;s12s15;s1s3s5;s2s4s6;s3;s4;s11;s12;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3323488 0.2183251 0.1470609 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= 11026 NPrTT= 55726 LenC2= 9243 LenP2D= 28410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.77D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 223 224 224 224 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1668.11534752199 -1667.11759334819 0.997754173807 -1667.98157143943 -0.863978091245 -1668.52618551828 -0.544614078850 -1668.51618150932 0.010004008961 -1668.52251619802 -0.006334688700 -1668.53342387633 -0.010907678308 -1668.53411648290 -0.000692606567 -1668.53414325021 -0.000026767311 -1668.53420072485 -0.000057474645 -1668.53419712172 0.000003603127 -1668.53420135668 -0.000004234957 -1668.53420129606 0.000000060625 -1668.53420139034 -0.000000094287 -1668.53420139566 -0.000000005316 -1668.53420139584 -0.000000000176 -1668.53420139590 -0.000000000062 -1668.53420139589 0.000000000006 -1668.53420140 18 1.662540373142e+03 -7.457512468505e+03 2.363499226182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727659. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.34D-14 1.08D-09 XBig12= 7.77D+02 1.28D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.34D-14 1.08D-09 XBig12= 2.32D+02 3.58D+00. 90 vectors produced by pass 2 Test12= 1.34D-14 1.08D-09 XBig12= 1.43D+00 1.37D-01. 90 vectors produced by pass 3 Test12= 1.34D-14 1.08D-09 XBig12= 1.67D-03 4.15D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.08D-09 XBig12= 6.79D-07 6.96D-05. 22 vectors produced by pass 5 Test12= 1.34D-14 1.08D-09 XBig12= 7.24D-11 6.99D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.08D-09 XBig12= 1.19D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.558 3.325 202.776 -19.403 11.844 120.508 575.781 -8.564 395.388 -89.807 56.755 262.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2079.300S 2017-05-12T08:27:31.000+02:00 -88.11686 -88.11563 -18.82582 -18.82475 -18.78167 -18.78148 -14.03622 -14.03225 -10.05472 -10.05349 -9.99627 -9.99582 -9.96828 -9.96746 -9.96276 -9.96241 -9.93263 -9.93214 -9.92825 -9.92717 -7.71793 -7.71673 -5.74117 -5.73991 -5.73572 -5.73495 -5.72755 -5.72599 -1.02772 -1.02664 -0.95402 -0.95340 -0.92855 -0.86226 -0.79897 -0.75090 -0.72922 -0.69858 -0.69634 -0.66374 -0.66323 -0.60753 -0.59549 -0.56637 -0.52804 -0.52464 -0.51408 -0.48876 -0.46618 -0.44869 -0.44277 -0.43672 -0.43502 -0.42627 -0.42282 -0.42058 -0.41057 -0.40452 -0.38731 -0.38415 -0.37345 -0.36982 -0.36327 -0.35888 -0.33767 -0.33308 -0.33131 -0.32638 -0.31532 -0.31444 -0.27416 -0.27301 -0.26819 -0.26072 -0.25157 -0.24888 -0.24112 -0.23118 -0.21757 -0.21540 -0.11791 -0.08255 -0.05055 -0.04776 -0.04388 -0.01967 -0.01780 -0.00579 0.00667 0.02810 0.05927 0.06424 0.09025 0.09227 0.09352 0.10567 0.12063 0.12961 0.14070 0.14263 0.16016 0.16068 0.16460 0.16477 0.17866 0.18728 0.19222 0.21044 0.21168 0.21888 0.21933 0.22276 0.22777 0.23382 0.24048 0.25089 0.25800 0.26772 0.28152 0.28592 0.29461 0.30383 0.30492 0.31358 0.32048 0.32419 0.32676 0.33189 0.33667 0.34563 0.35791 0.36300 0.37014 0.37860 0.38655 0.39080 0.39294 0.41261 0.41722 0.41805 0.42248 0.43137 0.44884 0.45999 0.46691 0.49450 0.50229 0.50534 0.51436 0.51547 0.54402 0.55826 0.56454 0.58056 0.58875 0.59605 0.60345 0.60915 0.62037 0.63598 0.64244 0.65469 0.66198 0.67298 0.68789 0.70447 0.71092 0.71494 0.72606 0.72980 0.75689 0.77504 0.77651 0.79708 0.81031 0.83465 0.83972 0.87146 0.87497 0.89553 0.90392 0.92292 0.94072 0.96013 0.97782 0.98176 1.00031 1.00500 1.03359 1.03448 1.04301 1.06090 1.06266 1.08990 1.10439 1.11700 1.12845 1.14448 1.15831 1.19570 1.27267 1.41644 1.45553 1.52031 1.62035 1.64337 1.65086 1.65990 5.09062 5.10265 5.13781 5.14379 5.19548 5.22966 7.43266 7.56763 22.26539 22.33773 22.34487 22.39472 22.48843 22.48872 22.52372 22.55200 22.61070 22.62758 22.64732 22.74521 31.50894 31.55042 41.47573 41.48210 41.49940 41.51033 191.68906 191.84262 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 28 29 30 S S O O O O N N C C C C C C C C C C C C H H H H H H H H H H 0.245044 0.291206 -0.248210 -0.239912 -0.162836 -0.182468 0.100885 0.092418 0.061877 0.052662 -0.322617 -0.321253 -0.212817 -0.319070 -0.211010 -0.213581 0.065551 0.047245 -0.507402 -0.505340 0.268551 0.267786 0.239208 0.239584 0.248306 0.241407 0.246844 0.247912 0.247787 0.242243 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 17 18 19 20 S S O O O O N N C C C C C C C C C C C C 0.245044 0.291206 -0.248210 -0.239912 -0.162836 -0.182468 0.100885 0.092418 0.061877 0.052662 -0.054066 -0.053467 -0.212817 -0.319070 0.028198 0.026003 0.065551 0.047245 0.229155 0.232603 0.00000 6.90292069e-02 5.70148136e-01 7.02449823e-01 3.09558276e+02 3.32475903e+00 2.02776051e+02 -1.94027481e+01 1.18438591e+01 1.20508208e+02 -4.1664 0.0017 0.0018 0.0026 5.1694 5.7182 12.7285 31.7247 38.2980 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 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|A|A|A|A|A|A|A|A|A 12.7000 31.6934 38.2672 48.6064 52.3971 67.6097 85.3631 97.2141 98.5984 134.3071 134.7902 141.6777 168.9468 191.7578 217.6196 238.4735 266.6334 298.8369 305.5155 318.9314 403.2959 405.1746 419.8993 442.1823 468.0359 496.4538 525.1211 546.1654 570.4068 586.3793 602.1147 604.7120 622.5409 708.7598 740.4123 743.6882 762.7685 779.8527 794.6990 860.9860 888.1654 890.2202 893.5906 943.3654 975.1737 1002.0937 1009.7687 1056.6457 1073.6000 1109.3235 1109.5548 1111.2978 1135.2703 1144.9312 1145.0942 1180.3224 1209.6012 1279.1349 1281.8963 1316.1441 1397.1836 1418.1534 1419.0074 1439.6571 1453.0871 1453.4599 1462.5551 1463.3909 1467.1238 1492.3221 1545.9261 1613.9293 1642.7487 1662.1670 3008.0556 3009.3127 3113.4163 3115.4982 3140.2560 3155.0543 3158.1364 3159.0454 3171.0320 3179.1894 5.6590 6.0655 5.2745 6.5332 5.3543 4.0222 1.3037 1.7472 2.3032 3.5666 6.4439 3.3831 12.0159 6.2885 5.3311 6.2032 7.0921 6.0173 6.0520 6.3107 9.7761 10.9283 7.9104 13.3673 8.6180 3.9462 10.3330 4.0454 8.3490 8.2626 11.7000 11.7214 13.2904 7.1301 6.3283 6.3463 6.1916 1.2917 4.0735 7.0901 8.6630 1.6042 8.6904 9.8618 1.3609 1.3314 2.0961 10.7519 10.0954 1.2588 1.2540 1.8009 2.5470 1.4008 1.4084 1.6075 2.3906 2.8713 2.5303 5.9546 5.2289 1.1675 1.1599 2.9162 1.0508 1.0506 1.0517 1.0530 3.6930 8.6199 6.5977 6.5005 10.5968 10.9810 1.0293 1.0292 1.1054 1.1055 1.0865 1.0902 1.1049 1.1050 1.0958 1.1001 0.0005 0.0036 0.0046 0.0091 0.0087 0.0108 0.0056 0.0097 0.0132 0.0379 0.0690 0.0400 0.2021 0.1362 0.1488 0.2078 0.2971 0.3166 0.3328 0.3782 0.9368 1.0570 0.8217 1.5399 1.1123 0.5730 1.6788 0.7110 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