Gaussian 09 GINC-KIMIK2030 CBGUSER 000222598 EM64L-G09RevD.01 4-Dec-2017 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 290.25469999999984 0 1 AuxInfo=1/0/N:15,16,18,19,10,12,17,11,13,14,8,7,9,3,4,5,6,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:26SS1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s6;s1;s3s7s10;;s4s8s12;s1s2s7;s12;s12;s9;s15s17;s16s17;s10;s10;s8;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13146.inp" -scrdir="/scratch/" chk=000222598.chk nprocshared=4 mem=7GB #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 000222598 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 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 7 7 8 8 9 10 10 10 12 12 12 15 15 16 16 17 17 18 19 10 14 14 11 13 9 9 8 11 14 13 22 17 11 20 21 13 15 16 18 23 19 24 18 19 25 26 1.8145 1.7654 1.6112 1.1968 1.2062 1.219 1.2189 1.3985 1.463 1.3987 1.4312 1.0319 1.4865 1.5026 1.1139 1.112 1.5027 1.4004 1.4007 1.3965 1.0937 1.3962 1.0935 1.4021 1.4024 1.0966 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 11 7 7 13 5 5 6 1 1 1 11 11 20 3 3 7 13 13 15 4 4 8 1 1 2 12 12 18 12 12 19 9 9 18 15 15 17 16 16 17 1 7 7 7 8 8 8 9 9 9 10 10 10 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 14 11 14 14 13 22 22 6 17 17 11 20 21 20 21 21 7 10 10 15 16 16 8 12 12 2 7 7 18 23 23 19 24 24 18 19 19 17 25 25 17 26 26 95.1039 119.0662 121.2345 119.0274 118.5383 113.2339 120.2506 125.201 117.3976 117.4013 108.2906 110.4587 110.7036 110.4998 110.9329 105.9655 122.6575 128.2044 109.1113 119.7421 118.9074 121.3236 122.7354 125.7591 111.3371 126.5043 108.3022 125.1599 119.4906 120.3249 120.1835 119.4718 120.4183 120.1078 119.1759 119.1662 121.6578 119.0194 120.9611 120.0195 119.0364 120.96 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 11 11 14 14 8 8 14 14 8 8 11 11 7 7 22 22 5 5 6 6 1 1 20 20 21 21 15 15 16 16 13 13 16 16 13 13 15 15 12 12 23 23 12 12 24 24 9 9 19 19 9 9 18 18 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 14 14 8 8 8 8 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 11 20 21 2 7 13 22 13 22 3 10 3 10 1 2 1 2 4 12 4 12 18 19 18 19 3 7 3 7 3 7 4 8 4 8 18 23 18 23 19 24 19 24 17 25 17 25 17 26 17 26 15 25 15 25 16 26 16 26 2.0997 -119.0302 123.9153 178.4287 -3.6046 88.4818 -122.4775 -82.0321 67.0087 8.1038 -173.6346 178.8293 -2.9091 174.9544 -7.0447 4.437 -177.5621 -11.847 172.6226 -158.6702 25.7994 -0.1301 179.9649 -179.9829 0.1121 178.0817 -0.0557 -60.8138 121.0488 56.4071 -121.7303 -100.1887 75.1778 77.9472 -106.6863 178.0642 -1.575 -0.0255 -179.6647 -178.1457 1.3165 -0.0404 179.4218 0.1776 -179.767 179.8173 -0.1273 -0.0479 179.8278 -179.5118 0.3638 179.826 -0.2289 -0.2714 179.6736 -179.8914 0.2317 0.206 -179.6708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7648 LenP2D= 24457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.27D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00473 0.00547 0.00626 0.01030 0.01296 0.01327 0.01430 0.01627 0.01808 0.02051 0.02089 0.02104 0.02106 0.02109 0.02126 0.02183 0.02759 0.04242 0.04609 0.05767 0.07307 0.09436 0.10852 0.11661 0.15277 0.15481 0.15932 0.16006 0.16030 0.19664 0.22047 0.22462 0.22720 0.23243 0.23642 0.24274 0.24815 0.24925 0.24996 0.25002 0.25058 0.25260 0.25339 0.25903 0.27147 0.28507 0.31322 0.32183 0.32383 0.32822 0.33872 0.34061 0.34206 0.34405 0.34419 0.34878 0.41155 0.41688 0.41872 0.42553 0.43488 0.44998 0.45517 0.45631 0.46649 0.48507 0.51490 0.77660 0.95789 0.98287 1.05035 RFO step: Lambda=-3.09086542D-07. 1 2 3 0.00230741 0.00000320 0.00000000 0.00000819 0.00000791 0.00000791 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 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 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 3.58160 3.43478 3.16831 2.35315 2.37841 2.43840 2.43710 2.63245 2.70389 2.66876 2.66795 1.93450 2.81369 2.87706 2.08163 2.07919 2.83789 2.68304 2.68126 2.66115 2.06916 2.65716 2.06769 2.66598 2.66904 2.06521 2.06520 1.61104 2.07764 2.10391 2.09897 2.06827 2.02079 2.13040 2.17040 2.05628 2.05651 1.88160 1.90741 1.91588 1.91525 1.92510 1.91817 2.16313 2.19625 1.92380 2.13853 2.04974 2.09455 2.12788 2.15957 1.99568 2.18555 1.90420 2.19294 2.09855 2.10286 2.08064 2.10062 2.07087 2.11169 2.07212 2.07527 2.13575 2.06861 2.12868 2.08583 2.06799 2.12841 2.08679 0.08610 -1.99469 2.18360 3.11860 -0.05529 1.30462 -2.20466 -1.75887 1.01504 0.13530 -3.00286 -3.08417 0.06085 3.06991 -0.10415 0.00738 3.11650 -0.02217 3.13035 -2.77188 0.38064 -0.00897 -3.14001 3.13393 0.00289 3.05036 -0.09475 -1.15703 1.98105 0.95868 -2.18643 -2.64742 0.48302 0.46488 -2.68787 3.13187 0.04194 0.02030 -3.06963 -3.13747 -0.00140 -0.02440 3.11167 -0.00066 -3.13097 3.08993 -0.04039 0.00864 -3.13431 -3.12729 0.01294 3.13700 -0.01558 -0.01553 3.11507 -3.14101 0.00191 0.01155 -3.12872 0.00004 -0.00001 -0.00007 0.00002 -0.00021 -0.00007 -0.00004 -0.00018 0.00004 0.00003 -0.00010 -0.00004 0.00000 -0.00007 0.00001 -0.00001 -0.00002 0.00002 -0.00005 -0.00004 0.00001 0.00004 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00006 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00004 0.00005 -0.00009 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00016 -0.00021 -0.00017 -0.00004 -0.00025 -0.00008 -0.00006 0.00004 0.00016 -0.00001 0.00034 0.00005 -0.00008 -0.00007 -0.00001 0.00002 0.00012 0.00019 -0.00016 -0.00008 -0.00004 0.00002 0.00000 0.00006 0.00002 0.00002 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00017 0.00003 -0.00004 0.00000 0.00004 -0.00003 -0.00006 -0.00011 0.00019 0.00003 -0.00003 -0.00010 0.00018 -0.00008 -0.00031 0.00030 0.00001 0.00000 0.00019 -0.00020 0.00007 0.00002 -0.00006 -0.00002 -0.00020 0.00022 -0.00004 0.00018 -0.00014 0.00010 0.00004 -0.00014 0.00007 -0.00005 -0.00002 0.00013 -0.00001 -0.00012 0.00011 -0.00007 0.00007 -0.00058 0.00047 -0.00175 -0.00175 -0.00279 -0.00279 0.00022 0.00011 0.00126 0.00115 0.00000 0.00107 -0.00105 0.00001 0.00073 0.00044 0.00077 0.00048 0.00009 0.00012 -0.00022 -0.00019 -0.00077 -0.00065 -0.00075 -0.00064 -0.00064 -0.00052 0.00082 0.00111 0.00077 0.00107 0.00008 0.00019 0.00012 0.00023 -0.00004 0.00007 -0.00009 0.00002 -0.00007 -0.00004 -0.00018 -0.00016 0.00001 0.00003 -0.00011 -0.00008 0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00005 0.00002 0.00016 0.00000 -0.00003 0.00002 -0.00015 -0.00005 -0.00002 -0.00028 0.00008 0.00003 -0.00022 -0.00005 -0.00005 -0.00022 0.00004 -0.00006 -0.00013 -0.00002 -0.00007 -0.00007 0.00003 0.00009 0.00001 0.00011 -0.00005 -0.00001 -0.00002 -0.00004 0.00010 0.00003 -0.00002 -0.00008 -0.00004 0.00015 -0.00011 0.00007 0.00004 -0.00005 -0.00034 0.00010 -0.00004 0.00026 0.00006 -0.00011 0.00012 -0.00001 -0.00002 0.00002 0.00001 0.00020 0.00017 -0.00038 0.00000 -0.00004 0.00002 -0.00001 -0.00014 0.00015 0.00002 0.00010 -0.00013 -0.00002 0.00009 -0.00007 0.00006 -0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00116 0.00143 0.00151 0.00032 -0.00040 -0.00094 -0.00084 -0.00249 -0.00239 0.00012 -0.00005 0.00166 0.00150 0.00100 0.00028 -0.00057 -0.00129 -0.00102 -0.00091 -0.00108 -0.00097 -0.00043 -0.00064 0.00033 0.00012 -0.00178 -0.00161 -0.00224 -0.00207 -0.00203 -0.00186 0.00042 0.00031 0.00086 0.00075 0.00006 0.00005 -0.00039 -0.00040 0.00005 -0.00028 0.00048 0.00015 0.00021 -0.00011 0.00021 -0.00010 -0.00038 -0.00022 -0.00005 0.00012 -0.00034 -0.00003 -0.00012 0.00019 0.00043 0.00027 0.00021 0.00005 0.00032 -0.00021 -0.00020 -0.00002 -0.00040 -0.00013 -0.00008 -0.00024 0.00024 0.00002 0.00012 0.00000 -0.00013 -0.00029 0.00003 -0.00004 -0.00001 0.00018 -0.00023 -0.00015 -0.00002 0.00011 0.00001 0.00017 -0.00003 0.00001 0.00001 0.00000 0.00011 0.00007 -0.00001 -0.00006 -0.00016 0.00023 -0.00015 0.00007 0.00008 -0.00008 -0.00040 -0.00001 0.00015 0.00030 0.00003 -0.00021 0.00030 -0.00009 -0.00033 0.00032 0.00002 0.00021 0.00037 -0.00057 0.00007 -0.00002 -0.00005 -0.00004 -0.00034 0.00038 -0.00002 0.00028 -0.00026 0.00008 0.00013 -0.00021 0.00013 -0.00005 -0.00007 0.00012 -0.00005 -0.00007 0.00127 0.00136 0.00158 -0.00026 0.00008 -0.00269 -0.00260 -0.00528 -0.00518 0.00034 0.00006 0.00292 0.00264 0.00101 0.00135 -0.00162 -0.00127 -0.00029 -0.00048 -0.00030 -0.00049 -0.00034 -0.00053 0.00012 -0.00007 -0.00255 -0.00226 -0.00299 -0.00270 -0.00267 -0.00238 0.00124 0.00143 0.00163 0.00182 0.00014 0.00023 -0.00027 -0.00017 0.00001 -0.00021 0.00039 0.00017 0.00014 -0.00015 0.00003 -0.00026 -0.00037 -0.00018 -0.00016 0.00004 -0.00034 -0.00005 -0.00014 0.00015 0.00045 0.00026 0.00026 0.00007 3.58191 3.43457 3.16811 2.35313 2.37801 2.43827 2.43702 2.63221 2.70413 2.66878 2.66807 1.93450 2.81356 2.87677 2.08165 2.07915 2.83788 2.68321 2.68103 2.66100 2.06914 2.65727 2.06770 2.66615 2.66901 2.06522 2.06520 1.61104 2.07775 2.10398 2.09897 2.06821 2.02063 2.13063 2.17025 2.05634 2.05659 1.88152 1.90701 1.91588 1.91540 1.92540 1.91820 2.16292 2.19655 1.92371 2.13820 2.05006 2.09457 2.12809 2.15993 1.99511 2.18562 1.90418 2.19290 2.09851 2.10252 2.08102 2.10060 2.07114 2.11142 2.07221 2.07539 2.13554 2.06874 2.12863 2.08576 2.06811 2.12836 2.08671 0.08736 -1.99333 2.18518 3.11834 -0.05521 1.30193 -2.20726 -1.76415 1.00985 0.13564 -3.00280 -3.08125 0.06350 3.07092 -0.10280 0.00576 3.11523 -0.02247 3.12987 -2.77218 0.38016 -0.00931 -3.14054 3.13405 0.00282 3.04781 -0.09700 -1.16002 1.97834 0.95601 -2.18881 -2.64618 0.48444 0.46651 -2.68605 3.13201 0.04217 0.02004 -3.06980 -3.13746 -0.00161 -0.02402 3.11184 -0.00051 -3.13112 3.08996 -0.04065 0.00827 -3.13449 -3.12745 0.01298 3.13667 -0.01563 -0.01567 3.11522 -3.14055 0.00218 0.01180 -3.12865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000035 0.007932 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.116093e-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 1 1 2 3 4 5 6 7 7 7 8 8 9 10 10 10 12 12 12 15 15 16 16 17 17 18 19 10 14 14 11 13 9 9 8 11 14 13 22 17 11 20 21 13 15 16 18 23 19 24 18 19 25 26 1.8953 1.8176 1.6766 1.2452 1.2586 1.2903 1.2897 1.393 1.4308 1.4122 1.4118 1.0237 1.4889 1.5225 1.1015 1.1003 1.5017 1.4198 1.4189 1.4082 1.095 1.4061 1.0942 1.4108 1.4124 1.0929 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 8 8 11 7 7 13 5 5 6 1 1 1 11 11 20 3 3 7 13 13 15 4 4 8 1 1 2 12 12 18 12 12 19 9 9 18 15 15 17 16 16 17 1 7 7 7 8 8 8 9 9 9 10 10 10 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 14 11 14 14 13 22 22 6 17 17 11 20 21 20 21 21 7 10 10 15 16 16 8 12 12 2 7 7 18 23 23 19 24 24 18 19 19 17 25 25 17 26 26 92.306 119.0401 120.5451 120.2624 118.5029 115.7827 122.0632 124.3549 117.8159 117.8291 107.8075 109.2867 109.7719 109.736 110.3003 109.9033 123.9384 125.8356 110.2256 122.5285 117.4413 120.0089 121.9187 123.7341 114.3441 125.2226 109.1026 125.6463 120.2379 120.4849 119.212 120.3566 118.6518 120.9908 118.7239 118.904 122.3693 118.5227 121.9647 119.5095 118.4872 121.9487 119.5641 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 11 11 14 14 8 8 14 14 8 8 11 11 7 7 22 22 5 5 6 6 1 1 20 20 21 21 15 15 16 16 13 13 16 16 13 13 15 15 12 12 23 23 12 12 24 24 9 9 19 19 9 9 18 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 14 14 8 8 8 8 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 11 20 21 2 7 13 22 13 22 3 10 3 10 1 2 1 2 4 12 4 12 18 19 18 19 3 7 3 7 3 7 4 8 4 8 18 23 18 23 19 24 19 24 17 25 17 25 17 26 17 26 15 25 15 25 16 26 16 4.9329 -114.2875 125.1112 178.6829 -3.1679 74.7493 -126.3177 -100.7757 58.1573 7.752 -172.0514 -176.7101 3.4866 175.8929 -5.9676 0.4228 178.5623 -1.2704 179.3558 -158.8169 21.8093 -0.5141 -179.9093 179.5609 0.1657 174.7727 -5.4285 -66.2932 113.5056 54.928 -125.2732 -151.6861 27.6748 26.6354 -154.0037 179.4429 2.4029 1.1632 -175.8768 -179.7639 -0.0804 -1.3982 178.2853 -0.0376 -179.3916 177.0399 -2.3141 0.4952 -179.5826 -179.1808 0.7414 179.7371 -0.8926 -0.8898 178.4805 -179.9664 0.1096 0.6616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.25469999999984 AuxInfo=1/0/N:15,16,18,19,10,12,17,11,13,14,8,7,9,3,4,5,6,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:26SS1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s6;s1;s3s7s10;;s4s8s12;s1s2s7;s12;s12;s9;s15s17;s16s17;s10;s10;s8;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016069 0.000000 3.873022 5.003409 0.000000 4.566829 3.902556 3.604932 0.000000 10.899955 8.990546 8.812838 7.183007 0.000000 10.744025 8.405866 9.393067 7.121004 2.164406 0.000000 2.573685 2.673505 2.337162 2.769419 8.417780 8.477484 0.000000 3.924932 3.057968 2.800861 2.317315 7.021029 7.127014 1.398467 0.000000 10.216519 8.115671 8.506608 6.515149 1.218956 1.218934 7.826177 6.440551 0.000000 1.814546 4.236533 2.431987 4.344607 10.618903 10.811608 2.416114 3.728168 10.106214 0.000000 2.694764 3.994746 1.196806 3.359182 9.178312 9.495233 1.462990 2.466571 8.724909 1.502599 0.000000 6.087844 4.500180 4.630427 2.414822 4.933712 4.933584 3.725695 2.423093 4.252548 5.936688 4.633839 0.000000 4.696307 3.592424 3.495136 1.206160 6.409709 6.405899 2.432335 1.431154 5.754814 4.514554 3.306243 1.502715 0.000000 1.765411 1.611167 3.570038 3.400335 9.250260 9.014496 1.398691 2.437337 8.522661 2.641821 2.466271 4.497035 3.236677 0.000000 6.990705 5.691384 4.768829 3.358673 4.129730 4.726305 4.471918 3.132817 3.769527 6.538404 5.098580 1.400365 2.511393 5.491110 0.000000 6.713538 4.574409 5.887747 3.206517 4.726479 4.129480 4.598185 3.392985 3.769531 6.886070 5.716571 1.400741 2.501048 5.030146 2.441844 0.000000 8.760114 6.768612 7.102958 5.053091 2.315845 2.315871 6.370476 4.992447 1.486498 8.639696 7.273984 2.766050 4.268359 7.085729 2.411599 2.411820 0.000000 8.302231 6.733146 6.114464 4.608491 2.734622 3.574600 5.787544 4.410093 2.491520 7.915368 6.471072 2.415914 3.791825 6.731788 1.396496 2.816102 1.402106 0.000000 8.068943 5.816047 7.024126 4.498464 3.574791 2.734645 5.885273 4.598381 2.491656 8.205190 6.969236 2.415754 3.784620 6.359578 2.815741 1.396204 1.402410 2.448814 0.000000 2.438491 4.935703 2.819230 4.458552 11.082882 11.291346 3.179946 4.389001 10.577104 1.113879 2.161207 6.362912 4.894624 3.396503 6.958182 7.326991 9.099970 8.354017 8.664126 0.000000 2.440477 4.989283 2.802211 5.351668 11.264276 11.568367 3.187316 4.451482 10.819659 1.112030 2.165267 6.753104 5.403836 3.436167 7.229244 7.752742 9.379670 8.582757 9.028751 1.777286 0.000000 4.388263 3.060883 3.509366 3.207140 6.734325 6.794341 2.039377 1.031895 6.147979 4.378779 3.188750 2.597308 2.144990 2.801528 3.215973 3.356495 4.778790 4.299505 4.404927 5.179862 4.961335 0.000000 6.833989 6.001000 4.076452 3.463165 4.803390 5.695791 4.302126 3.104327 4.653011 6.112406 4.627674 2.168864 2.722262 5.507083 1.093747 3.430621 3.407995 2.163878 3.909436 6.496254 6.712553 3.326303 0.000000 6.324715 3.963117 6.146905 3.197422 5.694973 4.801734 4.534773 3.559054 4.651891 6.757867 5.770015 2.169950 2.706653 4.664356 3.430915 1.093452 3.407416 3.909491 2.162563 7.181139 7.681482 3.567426 4.330421 0.000000 9.097236 7.698188 6.555983 5.469062 2.425063 3.906108 6.540938 5.193183 2.697978 8.553335 7.070051 3.418341 4.683361 7.588590 2.174486 3.912550 2.169532 1.096594 3.436875 8.980488 9.140874 5.070566 2.510557 5.005955 0.000000 8.718296 6.237384 8.008087 5.304773 3.905969 2.424767 6.693727 5.474743 2.697801 9.023905 7.863554 3.418307 4.673284 6.997891 3.912204 2.174224 2.169647 3.436730 1.096611 9.486402 9.872069 5.228439 5.005927 2.508863 4.332332 0.000000 0.8630747 0.1296916 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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 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 -88.14282 -88.08071 -18.80903 -18.80902 -18.80263 -18.78585 -14.23351 -14.12156 -14.09458 -10.06305 -10.04602 -10.03146 -9.98519 -9.97894 -9.96059 -9.95164 -9.95128 -9.95038 -9.95003 -7.74651 -7.68522 -5.76932 -5.76398 -5.75587 -5.70776 -5.70229 -5.69539 -1.18526 -1.04908 -1.02583 -1.01563 -0.97883 -0.86656 -0.84110 -0.78131 -0.76723 -0.75691 -0.72730 -0.67913 -0.66822 -0.61655 -0.60348 -0.59787 -0.56459 -0.55954 -0.52663 -0.51468 -0.50220 -0.48401 -0.47458 -0.47233 -0.45222 -0.44583 -0.43494 -0.42341 -0.42072 -0.41686 -0.39572 -0.39064 -0.38280 -0.37748 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4.285836 5.868313 4.503090 0.000000 4.816853 3.897547 3.280372 1.258601 6.500615 6.478561 2.410565 1.411819 5.786468 4.425043 3.148426 1.501747 0.000000 1.817610 1.676598 3.622746 3.568187 9.282451 9.469027 1.412246 2.436108 8.719462 2.678262 2.465449 4.644979 3.366937 0.000000 6.892474 5.402606 4.762302 3.677067 4.178255 4.804054 4.287118 2.909755 3.781545 6.469706 5.005190 1.419803 2.562053 5.267788 0.000000 7.159790 5.611779 5.559457 2.910921 4.803714 4.180620 4.864871 3.694082 3.781988 6.880661 5.620712 1.418863 2.496459 5.610082 2.458467 0.000000 8.956326 7.117970 6.944989 5.079864 2.382220 2.381808 6.446198 5.077016 1.488939 8.626960 7.206646 2.796906 4.297645 7.277637 2.422949 2.422081 0.000000 8.270242 6.559283 6.096853 4.857492 2.770741 3.649741 5.683543 4.297627 2.495242 7.876177 6.405670 2.452078 3.845390 6.603049 1.408221 2.838728 1.410775 0.000000 8.493111 6.729906 6.741490 4.302258 3.653360 2.775329 6.131765 4.864483 2.498941 8.217674 6.899120 2.450890 3.800493 6.878053 2.839778 1.406109 1.412394 2.473597 0.000000 2.486911 4.977509 2.852225 4.170043 11.062086 11.115371 3.113835 4.313396 10.430111 1.101549 2.159629 6.175741 4.702142 3.372275 6.940254 7.028436 8.948301 8.326772 8.399682 0.000000 2.492702 5.085058 2.796559 5.156764 11.254844 11.657938 3.197214 4.454390 10.810186 1.100261 2.165835 6.660280 5.284081 3.465839 7.096654 7.763359 9.354547 8.492321 9.058919 1.802551 0.000000 4.442984 3.012456 3.561671 3.238869 6.679458 7.228898 2.056462 1.023694 6.294751 4.421914 3.193093 2.654729 2.139074 2.771150 2.709990 3.942996 4.914900 3.999212 4.921885 5.140924 5.030545 0.000000 6.521904 5.262161 4.248847 3.983885 4.829568 5.769763 3.921369 2.645846 4.657469 6.022650 4.542689 2.189089 2.801811 4.975593 1.094952 3.452737 3.414782 2.164963 3.933674 6.617073 6.513398 2.302166 0.000000 6.971431 5.585601 5.692840 2.602390 5.784529 4.858145 4.936473 3.986207 4.676606 6.749567 5.647332 2.167757 2.661775 5.554080 3.440225 1.094173 3.425738 3.932473 2.181452 6.751082 7.714205 4.416856 4.344542 0.000000 8.936048 7.226341 6.649088 5.820874 2.421611 3.968260 6.348685 4.991257 2.688203 8.513272 7.025396 3.455180 4.749733 7.281846 2.192467 3.931001 2.168756 1.092863 3.451719 9.042267 9.029264 4.557445 2.521609 5.024819 0.000000 9.292827 7.490323 7.664974 4.998285 3.974975 2.430037 7.040351 5.830618 2.694483 9.061524 7.802044 3.453613 4.685873 7.711769 3.932186 2.190379 2.170793 3.451931 1.092854 9.160792 9.948090 5.929513 5.025883 2.547843 4.334095 0.000000 0.8320775 0.1222073 0.1164579 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= 209 209 209 209 209 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7613 LenP2D= 24284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1644.76726164723 -1643.97245991690 0.794801730331 -1642.61712133985 1.355338577047 -1644.86458325274 -2.247461912892 -1645.19676423971 -0.332180986969 -1645.20295117165 -0.006186931935 -1645.22549699485 -0.022545823199 -1645.22841170607 -0.002914711219 -1645.22875230003 -0.000340593961 -1645.22908662192 -0.000334321891 -1645.22909209079 -0.000005468868 -1645.22918297971 -0.000090888925 -1645.22919062220 -0.000007642488 -1645.22904979171 0.000140830491 -1645.22904910002 0.000000691691 -1645.22905017257 -0.000001072555 -1645.22905042694 -0.000000254367 -1645.22905048152 -0.000000054579 -1645.22905049725 -0.000000015734 -1645.22905049886 -0.000000001603 -1645.22905049899 -0.000000000139 -1645.22905049898 0.000000000010 -1645.22905049907 -0.000000000085 -1645.22905050 23 1.640766443813e+03 -7.051345025236e+03 2.178276151814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80925526e+00 5.89678520e-01 -6.24698004e-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 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.029922704 -0.026507699 -0.005129769 0.021375617 -0.046824911 -0.015304239 0.026462389 0.065716261 0.017145849 -0.031702789 -0.013552279 0.060452209 0.043556602 0.086230384 -0.005009806 0.041423314 -0.087101869 -0.006367560 -0.001076669 0.017814550 0.010651170 -0.001789438 -0.005831114 -0.006411716 -0.070455024 0.000745766 0.009362679 -0.017125537 0.023346184 0.011662257 -0.006833207 -0.061683266 -0.020755750 -0.013146358 -0.002548978 0.000841402 0.022537832 0.018702088 -0.061159799 -0.002874600 0.032636251 0.008428866 -0.002800917 0.009266111 -0.000748637 -0.001601117 -0.008856230 0.001428528 -0.008254837 0.000123596 0.001303037 0.010194070 0.011070748 -0.001010799 0.009742999 -0.011474854 -0.001365322 0.005219276 -0.001443713 -0.004825630 0.005933327 -0.002955488 0.001215451 0.002127194 0.003097872 0.005797965 -0.000445888 0.000201635 -0.000058335 -0.000658092 -0.000209043 0.000034358 0.000019006 -0.002567794 -0.000004167 0.000095550 0.002605791 -0.000172245 0.087101869 0.025562906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1645.26130193198 -1645.26161592805 -0.000313996065 -1645.26160794865 0.000007979393 -1645.26161881905 -0.000010870395 -1645.26157868407 0.000040134976 -1645.26155026956 0.000028414508 -1645.26157776063 -0.000027491061 -1645.26157993293 -0.000002172304 -1645.26157995022 -0.000000017288 -1645.26157997718 -0.000000026964 -1645.26157997788 -0.000000000699 -1645.26157997804 -0.000000000158 -1645.26157997807 -0.000000000033 -1645.26157997802 0.000000000049 -1645.26157998 14 1.639500413774e+03 -6.999487833126e+03 2.153142340550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 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 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 -88.148389 -88.087658 -18.816298 -18.816102 -18.799717 -18.779992 -14.226644 -14.135781 -14.104404 -10.064482 -10.049101 -10.042615 -9.998238 -9.981668 -9.971077 -9.961604 -9.960563 -9.958353 -9.954962 -7.749301 -7.689435 -5.772157 -5.767631 -5.758856 -5.712640 -5.706707 -5.699740 -1.125741 -1.036541 -0.997879 -0.970817 -0.967080 -0.862752 -0.839956 -0.778622 -0.757155 -0.754286 -0.729611 -0.682474 -0.662643 -0.627979 -0.611399 -0.601153 -0.575947 -0.563937 -0.528275 -0.500253 -0.484273 -0.480477 -0.471191 -0.468989 -0.448094 -0.443003 -0.438747 -0.425188 -0.419082 -0.414167 -0.400564 -0.392097 -0.381816 -0.374211 -0.367388 -0.360529 -0.354196 -0.351344 -0.291443 -0.285797 -0.280863 -0.276181 -0.271616 -0.266148 -0.260929 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6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 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 N 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 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 0.74113 1.22722 0.97919 1.00671 1.10143 0.85415 1.79327 1.80191 1.79841 0.21119 0.21006 0.21065 0.63881 0.74744 0.70224 0.42899 0.65809 0.55989 0.74107 1.22732 0.97790 1.00875 1.08086 0.85796 1.80592 1.79569 1.79373 0.21007 0.21224 0.21250 0.79148 0.65097 0.62706 0.78014 0.57133 0.49902 1.13257 0.85909 0.98331 0.85375 1.25949 1.03666 1.06841 0.37458 0.28426 0.31165 1.13254 0.85913 0.97754 0.86351 1.26402 1.02698 1.07864 0.38664 0.33709 0.29048 1.13277 0.85881 0.99252 0.93092 1.29239 0.98463 1.00655 0.40628 0.26775 0.32606 1.13277 0.85881 0.99278 0.93132 1.25038 0.99882 1.03390 0.38246 0.27455 0.34020 1.15924 0.83102 0.83323 0.65448 0.88291 1.08323 1.09386 0.12463 0.20373 0.19670 1.15918 0.83110 0.82525 0.74450 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0.50810 0.20856 0.50537 0.20218 0.50520 0.20089 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 S S O O O O N N N C C C C C C C C C C H H H H H H H 0.329232 0.155969 -0.163783 -0.216572 -0.198681 -0.196004 -0.063037 -0.373911 0.028915 -0.776464 0.339095 0.317764 0.207630 -0.505354 -0.344660 -0.327192 0.390806 -0.354300 -0.352031 0.321375 0.307292 0.341928 0.262283 0.283342 0.292449 0.293910 0.00000 -1.71199429e+00 6.64376062e-01 -4.01221403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3515 1.6887 -1.0198 4.7777 -139.0868 -125.6078 -128.8397 -8.3911 -2.3121 -8.1414 -7.9087 5.5703 2.3384 -8.3911 -2.3121 -8.1414 -166.4561 29.1392 130.4467 82.0403 56.3606 86.9232 88.8426 18.3513 37.3958 17.3412 -10548.9717 -845.6223 -1097.6904 -201.3604 -689.0056 25.1352 -170.1009 -562.3525 -148.8077 -1801.8070 -1853.7641 -325.8541 -61.9111 -155.0547 -14.0561 0 -1645.26158 4.05E-9 6.388E-5 -5.8799126,4.1413763,1.7385363,-6.2386141,-1.7189878,-6.0529451 C01 [X(C10H7N3O4S2)] -1.7119943 0.6643761 -0.4012214 @ 0.000007480 -0.000029309 -0.000020389 -0.000026086 0.000035720 0.000048563 0.000029636 0.000037614 -0.000036433 0.000094007 0.000120996 -0.000147864 0.000002921 -0.000073033 0.000025328 0.000011830 0.000040163 -0.000044755 0.000230682 -0.000042144 0.000067365 -0.000041480 -0.000066104 -0.000039215 -0.000011049 0.000053315 0.000011059 0.000089498 0.000122721 -0.000008486 -0.000143393 -0.000057872 0.000080825 -0.000008182 -0.000005838 0.000047680 -0.000184160 -0.000087947 0.000152617 0.000002406 -0.000031520 -0.000112034 0.000077159 0.000023532 -0.000041259 -0.000085612 0.000027814 -0.000072490 0.000062472 -0.000066855 0.000021659 -0.000090168 0.000032231 0.000016583 0.000034233 0.000027002 -0.000008418 0.000000406 -0.000044010 -0.000002708 -0.000013070 -0.000023957 0.000023196 -0.000027510 0.000024584 0.000041637 -0.000022496 -0.000005174 0.000000518 0.000017315 -0.000012393 -0.000002057 -0.000002787 -0.000005530 -0.000001504 -0.000004051 0.000005995 0.000000580 290.25469999999984 AuxInfo=1/0/N:15,16,18,19,10,12,17,11,13,14,8,7,9,3,4,5,6,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:26SS1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s6;s1;s3s7s10;;s4s8s12;s1s2s7;s12;s12;s9;s15s17;s16s17;s10;s10;s8;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000222598 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H7N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.25469999999984 0 1 AuxInfo=1/0/N:15,16,18,19,10,12,17,11,13,14,8,7,9,3,4,5,6,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:26SS1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s6;s1;s3s7s10;;s4s8s12;s1s2s7;s12;s12;s9;s15s17;s16s17;s10;s10;s8;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-937.inp" -scrdir="/scratch/" chk=000222598-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 000222598 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 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000265 0.000081 0.095852 0.032208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.721197e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.5834898628 220 508 220 76 76 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 26 26 26 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 0 290.25469999999984 AuxInfo=1/0/N:15,16,18,19,10,12,17,11,13,14,8,7,9,3,4,5,6,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:26SS1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s6;s1;s3s7s10;;s4s8s12;s1s2s7;s12;s12;s9;s15s17;s16s17;s10;s10;s8;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.103206 0.000000 3.989835 5.109989 0.000000 4.686472 4.291861 3.339450 0.000000 10.994853 9.027700 8.798359 7.384187 0.000000 11.154493 9.147907 9.223443 7.061450 2.281749 0.000000 2.641637 2.750491 2.363764 2.746567 8.437799 8.725707 0.000000 3.983865 3.104424 2.812442 2.335867 7.046407 7.381494 1.393035 0.000000 10.421787 8.460465 8.361393 6.540035 1.290348 1.289657 7.911913 6.532706 0.000000 1.895299 4.339694 2.467473 4.188796 10.643159 10.881568 2.423111 3.728982 10.104143 0.000000 2.770381 4.052759 1.245232 3.163109 9.169468 9.496377 1.430838 2.433709 8.670245 1.522477 0.000000 6.230377 4.825361 4.418606 2.436927 5.018683 5.019915 3.739888 2.448761 4.285836 5.868313 4.503090 0.000000 4.816853 3.897546 3.280372 1.258601 6.500615 6.478561 2.410565 1.411819 5.786467 4.425043 3.148427 1.501747 0.000000 1.817610 1.676597 3.622746 3.568187 9.282452 9.469028 1.412247 2.436108 8.719463 2.678262 2.465450 4.644979 3.366937 0.000000 6.892474 5.402607 4.762303 3.677068 4.178255 4.804054 4.287118 2.909756 3.781545 6.469707 5.005191 1.419803 2.562053 5.267789 0.000000 7.159789 5.611779 5.559457 2.910921 4.803715 4.180620 4.864871 3.694081 3.781989 6.880661 5.620712 1.418863 2.496459 5.610082 2.458467 0.000000 8.956326 7.117970 6.944989 5.079863 2.382221 2.381809 6.446198 5.077016 1.488939 8.626960 7.206646 2.796906 4.297645 7.277637 2.422949 2.422081 0.000000 8.270243 6.559283 6.096854 4.857492 2.770741 3.649741 5.683544 4.297628 2.495242 7.876177 6.405670 2.452078 3.845390 6.603049 1.408221 2.838728 1.410775 0.000000 8.493111 6.729907 6.741490 4.302258 3.653360 2.775330 6.131765 4.864483 2.498941 8.217674 6.899120 2.450890 3.800492 6.878053 2.839778 1.406109 1.412393 2.473597 0.000000 2.486911 4.977509 2.852225 4.170043 11.062086 11.115372 3.113835 4.313396 10.430111 1.101549 2.159629 6.175740 4.702142 3.372275 6.940255 7.028435 8.948301 8.326772 8.399682 0.000000 2.492703 5.085058 2.796558 5.156764 11.254845 11.657938 3.197214 4.454390 10.810186 1.100261 2.165835 6.660279 5.284081 3.465840 7.096655 7.763358 9.354547 8.492322 9.058918 1.802551 0.000000 4.442984 3.012456 3.561671 3.238869 6.679459 7.228899 2.056463 1.023695 6.294751 4.421915 3.193094 2.654729 2.139074 2.771150 2.709991 3.942996 4.914900 3.999213 4.921885 5.140924 5.030545 0.000000 6.521904 5.262161 4.248847 3.983885 4.829569 5.769764 3.921369 2.645847 4.657470 6.022650 4.542689 2.189089 2.801811 4.975593 1.094953 3.452738 3.414782 2.164964 3.933674 6.617073 6.513397 2.302167 0.000000 6.971431 5.585601 5.692840 2.602389 5.784530 4.858145 4.936472 3.986207 4.676605 6.749567 5.647332 2.167757 2.661774 5.554080 3.440225 1.094172 3.425738 3.932473 2.181452 6.751082 7.714204 4.416856 4.344542 0.000000 8.936048 7.226342 6.649088 5.820874 2.421611 3.968260 6.348685 4.991257 2.688203 8.513272 7.025396 3.455180 4.749732 7.281846 2.192466 3.931001 2.168756 1.092863 3.451718 9.042266 9.029264 4.557445 2.521609 5.024819 0.000000 9.292827 7.490323 7.664973 4.998284 3.974976 2.430038 7.040351 5.830618 2.694483 9.061524 7.802044 3.453613 4.685873 7.711769 3.932186 2.190379 2.170793 3.451931 1.092854 9.160792 9.948089 5.929513 5.025884 2.547843 4.334095 0.000000 C10H7N3O4S2 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 0 290.25469999999984 AuxInfo=1/0/N:15,16,18,19,10,12,17,11,13,14,8,7,9,3,4,5,6,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:26SS1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s7;s5s6;s1;s3s7s10;;s4s8s12;s1s2s7;s12;s12;s9;s15s17;s16s17;s10;s10;s8;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8320775 0.1222073 0.1164579 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= 9316 NPrTT= 47389 LenC2= 7613 LenP2D= 24284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1644.74945162497 -1643.19704409869 1.552407526282 -1644.06821732642 -0.871173227733 -1644.83286258911 -0.764645262692 -1645.17078682507 -0.337924235957 -1645.22592752578 -0.055140700706 -1645.25081878908 -0.024891263309 -1645.25403472678 -0.003215937691 -1645.25928980754 -0.005255080763 -1645.26135366459 -0.002063857049 -1645.26162029289 -0.000266628306 -1645.26162566530 -0.000005372402 -1645.26163227213 -0.000006606836 -1645.26157370754 0.000058564594 -1645.26157394537 -0.000000237832 -1645.26157390470 0.000000040667 -1645.26157431567 -0.000000410965 -1645.26157434424 -0.000000028575 -1645.26157434508 -0.000000000834 -1645.26157434641 -0.000000001335 -1645.26157434667 -0.000000000261 -1645.26157434667 0.000000000004 -1645.26157434665 0.000000000015 -1645.26157435 23 1.639500509127e+03 -6.999487985931e+03 2.153142412595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905117. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.35D-14 1.23D-09 XBig12= 6.19D+02 1.39D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.35D-14 1.23D-09 XBig12= 5.64D+02 5.24D+00. 78 vectors produced by pass 2 Test12= 1.35D-14 1.23D-09 XBig12= 1.55D+00 2.03D-01. 78 vectors produced by pass 3 Test12= 1.35D-14 1.23D-09 XBig12= 3.21D-03 7.56D-03. 78 vectors produced by pass 4 Test12= 1.35D-14 1.23D-09 XBig12= 2.37D-06 1.62D-04. 27 vectors produced by pass 5 Test12= 1.35D-14 1.23D-09 XBig12= 2.82D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.23D-09 XBig12= 4.55D-14 3.16D-08. 1 vectors produced by pass 7 Test12= 1.35D-14 1.23D-09 XBig12= 1.11D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 421 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.742 -18.657 153.051 9.537 4.942 135.321 471.354 -66.907 369.206 28.907 22.459 357.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1653.400S Mon Dec 4 13:41:59 2017 -88.14840 -88.08766 -18.81629 -18.81610 -18.79973 -18.77999 -14.22664 -14.13578 -14.10440 -10.06449 -10.04910 -10.04262 -9.99823 -9.98167 -9.97107 -9.96159 -9.96055 -9.95835 -9.95495 -7.74931 -7.68944 -5.77217 -5.76764 -5.75887 -5.71264 -5.70671 -5.69974 -1.12574 -1.03654 -0.99788 -0.97081 -0.96708 -0.86275 -0.83995 -0.77862 -0.75715 -0.75429 -0.72961 -0.68247 -0.66265 -0.62798 -0.61140 -0.60115 -0.57595 -0.56393 -0.52827 -0.50025 -0.48427 -0.48048 -0.47119 -0.46899 -0.44809 -0.44300 -0.43874 -0.42519 -0.41908 -0.41417 -0.40056 -0.39210 -0.38181 -0.37421 -0.36738 -0.36053 -0.35420 -0.35134 -0.29144 -0.28579 -0.28086 -0.27618 -0.27161 -0.26616 -0.26093 -0.25383 -0.24792 -0.24194 -0.22480 -0.15789 -0.12171 -0.10102 -0.08689 -0.06559 -0.05624 -0.03026 -0.02053 0.02017 0.04115 0.04840 0.06018 0.06470 0.08419 0.09204 0.11560 0.11813 0.12350 0.12696 0.13381 0.14129 0.15125 0.16418 0.17119 0.18262 0.19351 0.20499 0.20879 0.22414 0.23137 0.23244 0.24101 0.25327 0.25702 0.27345 0.27916 0.29143 0.29540 0.30076 0.30192 0.31442 0.31879 0.32341 0.33158 0.33898 0.35025 0.35449 0.36529 0.36729 0.37284 0.38223 0.38640 0.40132 0.40933 0.41708 0.44270 0.45089 0.45734 0.47704 0.48568 0.49207 0.49870 0.52083 0.52687 0.53203 0.53580 0.54062 0.54781 0.55527 0.56974 0.57996 0.58756 0.60584 0.62501 0.63078 0.65407 0.65925 0.66757 0.67146 0.68730 0.71175 0.72552 0.73679 0.74315 0.75412 0.77613 0.79107 0.80120 0.81238 0.84636 0.85377 0.86606 0.87371 0.89232 0.90006 0.91632 0.93158 0.93910 0.94630 1.01061 1.01924 1.02549 1.05283 1.08591 1.09003 1.16290 1.18361 1.21825 1.30148 1.32394 1.35693 1.38059 1.42527 1.53015 1.63786 1.66920 1.72859 5.06493 5.07014 5.09365 5.12175 5.15366 5.17577 7.26341 7.43812 22.22274 22.34086 22.37896 22.45654 22.52749 22.53469 22.55066 22.60883 22.67430 22.72889 31.32524 31.38045 31.44368 41.43306 41.49655 41.52183 41.53881 191.48903 191.69592 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 S S O O O O N N N C C C C C C C C C C H H H H H H H 0.329343 0.156003 -0.163721 -0.216609 -0.198688 -0.196001 -0.062927 -0.373914 0.028912 -0.776540 0.338974 0.317759 0.207743 -0.505526 -0.344564 -0.327233 0.390778 -0.354415 -0.351908 0.321385 0.307298 0.341925 0.262247 0.283337 0.292455 0.293886 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 S S O O O O N N N C C C C C C C C C C 0.329343 0.156003 -0.163721 -0.216609 -0.198688 -0.196001 -0.062927 -0.031989 0.028912 -0.147858 0.338974 0.317759 0.207743 -0.505526 -0.082317 -0.043896 0.390778 -0.061960 -0.058022 0.00000 1.75011657e+00 -2.64231329e-01 -6.33283393e-01 2.69741550e+02 -1.86573397e+01 1.53051409e+02 9.53708082e+00 4.94223733e+00 1.35321244e+02 -6.3935 -2.8803 -0.0015 0.0006 0.0007 6.3290 17.8116 25.1568 41.6384 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 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 17.6766 25.1021 41.6293 55.2915 70.8321 86.2736 92.7783 118.4893 120.1622 189.6849 221.5329 261.2077 265.0071 324.0675 339.2636 382.9403 392.7106 409.3624 425.5294 442.9015 490.1838 496.9932 500.8141 515.8694 529.2291 567.5470 622.1252 631.7443 659.2662 687.9297 699.5922 717.1222 762.4943 787.6519 853.3628 861.0606 870.4724 884.2869 889.6626 992.3781 1002.8958 1005.5711 1008.2338 1054.6316 1090.3884 1110.2590 1116.0003 1124.8055 1181.8592 1216.5140 1225.9116 1230.9607 1254.3184 1296.8745 1322.5679 1368.0317 1401.6205 1410.0148 1419.8728 1453.8477 1479.4628 1589.8346 1609.4194 1621.4786 1674.5291 3052.6767 3128.8257 3151.3531 3166.6332 3186.3385 3189.5287 3520.8000 7.0385 11.2873 10.4307 11.6821 7.1301 9.1254 10.4787 4.8991 4.7291 11.0976 6.1657 6.9308 13.2336 5.6787 4.2192 8.1842 16.1352 2.8805 1.8623 5.3207 7.8543 7.5648 10.0136 6.9626 5.0930 4.1957 6.9839 7.3528 6.0004 4.2717 8.0752 5.7001 4.9402 9.7124 1.8299 2.7419 3.8046 1.9434 1.6523 1.3792 2.3408 3.1475 2.4404 5.3784 3.2025 1.6192 1.6698 1.7210 1.3112 5.6182 4.4565 1.4608 4.3769 1.2939 7.6914 7.0907 9.7482 3.8966 1.0826 1.5556 2.3362 8.2128 6.2976 9.5193 12.0618 1.0572 1.1066 1.0904 1.0901 1.0949 1.0966 1.0789 0.0013 0.0042 0.0107 0.0210 0.0211 0.0400 0.0531 0.0405 0.0402 0.2353 0.1783 0.2786 0.5476 0.3514 0.2861 0.7071 1.4661 0.2844 0.1987 0.6149 1.1119 1.1009 1.4798 1.0917 0.8405 0.7963 1.5926 1.7290 1.5366 1.1911 2.3286 1.7271 1.6923 3.5501 0.7852 1.1978 1.6985 0.8954 0.7705 0.8002 1.3872 1.8752 1.4616 3.5246 2.2433 1.1760 1.2253 1.2828 1.0790 4.8987 3.9460 1.3042 4.0573 1.2821 7.9267 7.8187 11.2833 4.5644 1.2859 1.9373 3.0128 12.2305 9.6108 14.7462 19.9273 5.8047 6.3829 6.3804 6.4406 6.5496 6.5727 7.8800 0.8313 0.0966 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