Gaussian 09 GINC-KIMIK2077 CBGUSER 000201231 EM64L-G09RevD.01 4-Nov-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 252.20829999999984 0 1 AuxInfo=1/0/N:17,12,13,15,16,11,18,8,10,9,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:28SO1O1NN2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;;;s4;;;s5s8;s1;s4s9;s8;s8;s4s5s7;s10s12;s10s13;s1;s6s7;s11;s12;s13;s15;s16;s6;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10613.inp" -scrdir="/scratch/" chk=000201231.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201231 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 (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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 15 16 17 17 17 18 2 3 10 17 6 11 14 9 14 18 24 14 18 9 12 13 11 15 16 19 15 20 16 21 22 23 25 26 27 28 1.4544 1.4523 1.7375 1.7553 1.4003 1.385 1.468 1.4062 1.344 1.4649 1.027 1.4101 1.3279 1.4653 1.4066 1.4061 1.4171 1.397 1.3975 1.0721 1.3962 1.0878 1.3958 1.0934 1.0965 1.0956 1.0968 1.101 1.0969 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 2 2 2 3 3 10 6 6 11 9 4 4 18 14 9 9 12 5 5 8 1 1 15 4 4 9 8 8 15 8 8 16 4 4 5 10 10 12 10 10 13 1 1 1 25 25 26 6 6 7 1 1 1 1 1 1 4 4 4 5 6 6 6 7 8 8 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 17 17 17 18 18 18 3 10 17 10 17 17 11 14 14 14 18 24 24 18 12 13 13 8 11 11 15 16 16 9 19 19 15 20 20 16 21 21 5 7 7 12 22 22 13 23 23 25 26 27 26 27 27 7 28 28 119.4327 108.2422 107.859 108.8115 107.8702 103.4733 139.6049 108.9955 108.3897 105.6237 101.725 115.3536 119.1895 106.2713 120.1058 120.055 119.837 120.8373 112.6639 126.4987 119.7648 120.1683 120.0552 103.9031 125.7557 130.3376 119.7574 120.4176 119.8243 119.8673 119.6633 120.4693 109.2166 107.2898 143.3955 120.2796 120.0057 119.7111 120.1904 120.232 119.5716 113.4799 111.9663 113.5019 105.2541 106.7387 105.1994 114.5969 119.2694 125.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 3 3 17 17 2 2 2 3 3 3 10 10 10 11 11 14 14 6 6 14 14 6 6 11 11 14 14 9 9 4 4 24 24 18 18 14 14 12 12 13 13 9 9 13 13 9 9 12 12 5 5 8 8 1 1 16 16 1 1 15 15 8 8 20 20 8 8 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 11 11 11 11 14 14 14 14 9 9 14 14 18 18 18 18 14 14 18 18 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 18 24 18 24 9 19 9 19 5 7 5 7 8 11 4 7 7 28 7 28 4 5 6 28 5 11 5 11 15 20 15 20 16 21 16 21 4 19 4 19 12 22 12 22 13 23 13 23 10 22 10 22 10 23 10 23 18.6575 -160.099 149.8719 -28.8845 -95.6108 85.6327 -53.763 65.2178 -175.8569 175.9714 -65.0479 53.8775 60.7805 179.7612 -61.3135 -167.1903 62.3038 -10.3527 -140.8585 161.3401 -19.2896 4.4149 -176.2147 -168.7615 8.5122 -4.3438 172.9299 -179.274 0.664 2.1669 -173.4651 9.6544 -175.7707 137.7434 -47.6816 -2.2798 173.4004 -4.6197 -178.7774 151.5163 -28.4125 -29.0316 151.0396 179.5374 -0.752 0.084 179.7947 -179.4367 0.6663 0.0169 -179.8801 -3.2886 177.3818 176.6452 -2.6844 179.9815 -0.7098 -1.2606 178.0481 -179.8858 1.0077 1.3613 -177.7451 0.5372 -178.7735 -179.1751 1.5142 -0.7389 178.3734 179.1572 -1.7305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7370 LenP2D= 24017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00450 0.00962 0.01135 0.01245 0.01583 0.01646 0.01699 0.01753 0.01805 0.02011 0.02064 0.02078 0.02112 0.02133 0.02136 0.02176 0.02573 0.03274 0.04957 0.05308 0.06552 0.06878 0.08994 0.09166 0.12091 0.13077 0.15525 0.15790 0.15985 0.15997 0.16000 0.16004 0.16021 0.16036 0.16076 0.17160 0.18199 0.22004 0.22650 0.23638 0.23849 0.24119 0.24787 0.24993 0.25125 0.25336 0.25731 0.26602 0.29016 0.32334 0.33598 0.34030 0.34069 0.34123 0.34177 0.34429 0.35139 0.35171 0.35905 0.36895 0.37347 0.41156 0.41439 0.41631 0.41814 0.42609 0.43430 0.44977 0.45454 0.46142 0.46320 0.46631 0.48682 0.51390 0.54796 0.58437 0.94484 RFO step: Lambda=-1.59664788D-07. 1 2 3 0.00133082 0.00000115 0.00000000 0.00000536 0.00000528 0.00000528 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 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 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.09644 3.09325 3.57782 3.62404 2.61519 2.62078 2.68806 2.66112 2.54322 2.66337 1.92271 2.63801 2.53006 2.78235 2.68928 2.69007 2.69221 2.65414 2.65540 2.04913 2.66335 2.07010 2.66276 2.06684 2.06969 2.06954 2.07578 2.07681 2.07583 2.05339 2.13800 1.87248 1.86059 1.88319 1.86027 1.82644 2.50817 1.87002 1.90499 1.82907 1.83590 2.15487 2.29222 1.83563 2.12726 2.07404 2.08181 2.10274 1.95750 2.22294 2.05698 2.07104 2.15387 1.80342 2.16955 2.31014 2.10751 2.10041 2.07527 2.10639 2.06209 2.11468 1.92979 1.90899 2.44440 2.05776 2.09682 2.12816 2.05868 2.10249 2.12155 1.86764 1.82806 1.86765 1.95921 1.97162 1.95875 1.97423 2.11337 2.19558 0.32932 -2.75941 2.66410 -0.42463 -1.64281 1.55164 -0.92376 1.15912 -3.04170 3.04929 -1.15102 0.93134 1.05681 3.13969 -1.06113 3.13979 -0.02088 0.00195 3.12446 -3.13943 0.01368 -0.00163 -3.13171 3.14071 -0.00054 0.00147 -3.13978 3.13824 -0.00048 -0.00058 3.14051 -0.00289 3.13956 -3.12328 0.01917 -0.00119 3.14091 0.00253 -3.13997 3.09846 -0.04647 -0.05651 3.08174 3.13973 0.00135 0.01157 -3.12680 -3.13742 -0.00375 -0.00885 3.12482 0.00133 3.13005 -3.13715 -0.00843 -3.11132 -0.00115 -0.02530 3.08487 3.11353 0.00416 0.02793 -3.08145 0.00482 -3.10475 -3.13995 0.03367 -0.01008 3.09892 3.13966 -0.03452 0.00006 0.00004 -0.00009 -0.00008 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00009 -0.00001 -0.00004 0.00003 0.00003 0.00002 0.00006 0.00006 0.00001 -0.00005 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00007 -0.00007 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00027 -0.00083 -0.00032 0.00002 -0.00002 -0.00007 0.00002 -0.00003 -0.00007 -0.00011 -0.00020 -0.00002 -0.00015 0.00006 0.00002 0.00003 0.00018 0.00015 0.00004 -0.00013 0.00004 -0.00011 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00013 0.00001 -0.00011 0.00033 0.00018 -0.00007 -0.00009 -0.00009 0.00004 0.00015 -0.00008 0.00004 0.00004 0.00008 -0.00012 0.00012 0.00000 -0.00012 0.00021 0.00014 -0.00034 0.00004 0.00007 -0.00012 0.00007 -0.00011 0.00004 0.00003 0.00007 -0.00010 0.00014 0.00006 -0.00020 0.00015 -0.00023 0.00007 0.00019 -0.00019 -0.00001 0.00013 -0.00025 0.00014 -0.00001 -0.00002 0.00001 -0.00006 -0.00004 0.00010 -0.00031 -0.00050 -0.00036 -0.00055 -0.00033 -0.00051 -0.00006 -0.00014 -0.00018 0.00015 0.00008 0.00003 0.00004 -0.00003 -0.00008 -0.00031 0.00019 0.00008 0.00058 0.00041 0.00108 0.00002 0.00068 -0.00032 -0.00024 -0.00007 0.00000 -0.00002 -0.00008 0.00009 -0.00002 0.00012 -0.00026 -0.00045 -0.00083 0.00031 0.00041 -0.00026 0.00013 -0.00094 -0.00086 -0.00093 -0.00085 0.00007 0.00012 0.00006 0.00011 -0.00006 -0.00005 -0.00005 -0.00004 0.00004 -0.00071 -0.00003 -0.00078 -0.00021 -0.00013 0.00001 0.00008 0.00022 0.00026 0.00001 0.00004 -0.00004 -0.00011 -0.00008 -0.00015 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00015 -0.00017 -0.00005 0.00003 0.00005 0.00003 0.00003 0.00016 0.00011 -0.00004 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00013 0.00011 0.00009 0.00001 -0.00001 -0.00002 -0.00015 0.00011 -0.00005 -0.00006 0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00006 0.00008 -0.00003 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00003 -0.00014 0.00020 -0.00007 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00006 -0.00006 0.00000 -0.00022 -0.00021 -0.00027 -0.00027 -0.00026 -0.00025 -0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00092 -0.00163 0.00014 -0.00056 0.00068 0.00100 -0.00040 -0.00008 -0.00025 0.00000 0.00042 0.00067 -0.00017 -0.00003 -0.00023 -0.00060 -0.00026 -0.00011 0.00052 0.00067 -0.00016 0.00021 0.00026 0.00010 -0.00109 -0.00126 -0.00099 -0.00116 -0.00001 -0.00019 -0.00011 -0.00029 0.00003 0.00005 0.00013 0.00014 0.00028 -0.00008 0.00043 0.00007 0.00008 0.00015 0.00007 0.00014 -0.00006 -0.00001 -0.00005 -0.00001 0.00002 -0.00005 0.00020 0.00013 -0.00005 -0.00010 -0.00006 -0.00012 0.00028 0.00024 -0.00098 -0.00049 -0.00002 0.00001 -0.00001 0.00005 0.00000 0.00010 0.00000 -0.00024 -0.00003 -0.00014 0.00008 0.00005 0.00005 0.00018 0.00017 0.00003 -0.00017 0.00004 -0.00012 0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00000 -0.00010 0.00002 -0.00012 0.00037 0.00017 -0.00020 0.00002 -0.00001 0.00004 0.00010 -0.00014 -0.00012 0.00015 0.00003 -0.00018 0.00018 -0.00001 -0.00016 0.00023 0.00015 -0.00037 -0.00001 0.00015 -0.00015 0.00010 -0.00011 0.00001 0.00007 0.00007 -0.00014 0.00001 0.00026 -0.00028 0.00018 -0.00027 0.00009 0.00020 -0.00021 0.00001 0.00017 -0.00026 0.00018 -0.00003 -0.00006 0.00001 0.00001 -0.00010 0.00009 -0.00053 -0.00071 -0.00063 -0.00081 -0.00058 -0.00077 -0.00010 -0.00018 -0.00021 0.00016 0.00008 0.00005 0.00003 -0.00005 -0.00009 -0.00124 -0.00144 0.00022 0.00002 0.00109 0.00208 -0.00039 0.00060 -0.00057 -0.00024 0.00035 0.00068 -0.00019 -0.00011 -0.00014 -0.00062 -0.00014 -0.00037 0.00008 -0.00015 0.00015 0.00063 0.00000 0.00024 -0.00203 -0.00211 -0.00192 -0.00200 0.00006 -0.00008 -0.00005 -0.00019 -0.00003 -0.00001 0.00008 0.00010 0.00032 -0.00078 0.00040 -0.00071 -0.00013 0.00001 0.00008 0.00022 0.00016 0.00025 -0.00005 0.00004 -0.00002 -0.00016 0.00011 -0.00003 -0.00004 -0.00013 -0.00006 -0.00015 3.09672 3.09350 3.57684 3.62355 2.61517 2.62079 2.68805 2.66117 2.54323 2.66346 1.92271 2.63777 2.53004 2.78220 2.68935 2.69012 2.69226 2.65432 2.65557 2.04916 2.66318 2.07014 2.66264 2.06685 2.06972 2.06958 2.07578 2.07681 2.07582 2.05338 2.13791 1.87248 1.86048 1.88320 1.86015 1.82681 2.50834 1.86982 1.90501 1.82907 1.83594 2.15496 2.29208 1.83551 2.12741 2.07407 2.08163 2.10291 1.95749 2.22278 2.05720 2.07119 2.15351 1.80341 2.16970 2.30999 2.10761 2.10029 2.07528 2.10646 2.06215 2.11454 1.92980 1.90926 2.44413 2.05794 2.09655 2.12825 2.05888 2.10228 2.12156 1.86780 1.82780 1.86783 1.95919 1.97156 1.95876 1.97424 2.11328 2.19567 0.32879 -2.76013 2.66347 -0.42544 -1.64340 1.55087 -0.92386 1.15895 -3.04192 3.04945 -1.15093 0.93139 1.05684 3.13964 -1.06122 3.13855 -0.02232 0.00217 3.12448 -3.13834 0.01576 -0.00202 -3.13111 3.14015 -0.00077 0.00182 -3.13910 3.13805 -0.00060 -0.00072 3.13989 -0.00303 3.13919 -3.12321 0.01902 -0.00104 3.14153 0.00253 -3.13973 3.09644 -0.04859 -0.05842 3.07974 3.13979 0.00128 0.01152 -3.12699 -3.13745 -0.00375 -0.00877 3.12492 0.00165 3.12927 -3.13675 -0.00913 -3.11145 -0.00114 -0.02522 3.08509 3.11369 0.00441 0.02788 -3.08141 0.00479 -3.10491 -3.13984 0.03364 -0.01012 3.09879 3.13961 -0.03467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000023 0.007956 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.194766e-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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 15 16 17 17 17 18 2 3 10 17 6 11 14 9 14 18 24 14 18 9 12 13 11 15 16 19 15 20 16 21 22 23 25 26 27 28 1.6386 1.6369 1.8933 1.9178 1.3839 1.3869 1.4225 1.4082 1.3458 1.4094 1.0175 1.396 1.3389 1.4724 1.4231 1.4235 1.4247 1.4045 1.4052 1.0844 1.4094 1.0954 1.4091 1.0937 1.0952 1.0952 1.0985 1.099 1.0985 1.0866 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 2 2 2 3 3 10 6 6 11 9 4 4 18 14 9 9 12 5 5 8 1 1 15 4 4 9 8 8 15 8 8 16 4 4 5 10 10 12 10 10 13 1 1 1 25 25 26 6 6 7 1 1 1 1 1 1 4 4 4 5 6 6 6 7 8 8 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 17 17 17 18 18 18 3 10 17 10 17 17 11 14 14 14 18 24 24 18 12 13 13 8 11 11 15 16 16 9 19 19 15 20 20 16 21 21 5 7 7 12 22 22 13 23 23 25 26 27 26 27 27 7 28 28 122.4983 107.285 106.6037 107.8987 106.5856 104.6475 143.7076 107.1441 109.1481 104.7981 105.1894 123.4647 131.3348 105.1737 121.8828 118.8339 119.2789 120.478 112.1565 127.3653 117.8561 118.6616 123.4079 103.3285 124.306 132.3613 120.7512 120.3444 118.9041 120.6873 118.1488 121.1622 110.5687 109.3773 140.0539 117.9012 120.1388 121.9344 117.9536 120.464 121.5559 107.0077 104.7399 107.0086 112.2547 112.9657 112.2283 113.1152 121.0874 125.7973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 3 3 17 17 2 2 2 3 3 3 10 10 10 11 11 14 14 6 6 14 14 6 6 11 11 14 14 9 9 4 4 24 24 18 18 14 14 12 12 13 13 9 9 13 13 9 9 12 12 5 5 8 8 1 1 16 16 1 1 15 15 8 8 20 20 8 8 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 11 11 11 11 14 14 14 14 9 9 14 14 18 18 18 18 14 14 18 18 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 18 24 18 24 9 19 9 19 5 7 5 7 8 11 4 7 7 28 7 28 4 5 6 28 5 11 5 11 15 20 15 20 16 21 16 21 4 19 4 19 12 22 12 22 13 23 13 23 10 22 10 22 10 23 10 18.8686 -158.1027 152.6418 -24.3295 -94.1263 88.9024 -52.9275 66.4128 -174.2768 174.7114 -65.9484 53.3621 60.5508 179.8911 -60.7984 179.8968 -1.1965 0.1116 179.0182 -179.8761 0.7836 -0.0933 -179.4336 179.9496 -0.0307 0.0841 -179.8962 179.8078 -0.0277 -0.0332 179.9379 -0.1655 179.8838 -178.9508 1.0985 -0.068 179.9607 0.145 -179.907 177.529 -2.6627 -3.2375 176.5708 179.8931 0.0776 0.6629 -179.1526 -179.7612 -0.2147 -0.5073 179.0391 0.0764 179.3389 -179.7452 -0.4827 -178.2656 -0.066 -1.4494 176.7502 178.3921 0.2382 1.6 -176.5538 0.2761 -177.8892 -179.9058 1.9289 -0.5778 177.5548 179.8895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20829999999984 AuxInfo=1/0/N:17,12,13,15,16,11,18,8,10,9,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:28SO1O1NN2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;;;s4;;;s5s8;s1;s4s9;s8;s8;s4s5s7;s10s12;s10s13;s1;s6s7;s11;s12;s13;s15;s16;s6;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454354 0.000000 1.452264 2.509979 0.000000 8.143670 8.605035 8.780533 0.000000 6.832055 7.625082 7.304119 2.293474 0.000000 9.499594 9.911884 10.111171 1.400283 3.501209 0.000000 9.432556 10.160425 9.884318 2.318103 2.614832 2.351301 0.000000 4.536278 5.175567 5.190918 3.637124 2.497363 5.012512 4.985851 0.000000 6.001541 6.598577 6.614775 2.206724 1.406198 3.588329 3.598975 1.465275 0.000000 1.737457 2.591506 2.599057 6.413169 5.129525 7.774987 7.716170 2.798836 4.264106 0.000000 6.936621 7.299670 7.634337 1.385003 2.349744 2.614018 3.528870 2.573985 1.417110 5.232093 0.000000 4.018499 4.306002 4.975536 4.344281 3.726005 5.667441 6.049763 1.406632 2.488641 2.422407 3.069632 0.000000 4.021491 4.992183 4.355125 4.652240 2.953508 5.993594 5.532431 1.406081 2.487531 2.421359 3.778812 2.433877 0.000000 8.065916 8.758816 8.572600 1.467967 1.344002 2.335353 1.410067 3.586296 2.191284 6.339929 2.314299 4.643749 4.236062 0.000000 2.716679 2.921457 3.827528 5.726053 4.886685 7.052478 7.340273 2.424377 3.766145 1.397005 4.446705 1.396223 2.799201 5.931650 0.000000 2.722514 3.858369 2.982892 5.961813 4.330373 7.315553 6.922601 2.424877 3.765773 1.397474 4.960183 2.801041 1.395795 5.620192 2.420763 0.000000 1.755265 2.600356 2.598936 8.780416 7.284312 10.174925 9.871801 5.235344 6.639508 2.742411 7.684061 4.771505 4.697671 8.553158 3.585309 3.489194 0.000000 10.142886 10.723835 10.666885 2.222684 3.533068 1.464872 1.327936 5.610697 4.148787 8.406320 3.598790 6.492105 6.368833 2.191116 7.853807 7.752727 10.683904 0.000000 6.948723 7.099530 7.722578 2.191600 3.392416 3.092532 4.475560 3.004729 2.263762 5.330138 1.072147 3.048417 4.303096 3.352587 4.355280 5.304726 7.815966 4.326328 0.000000 4.871493 4.913174 5.925522 4.085243 4.033783 5.302676 6.042825 2.170525 2.712476 3.405999 2.792928 1.087757 3.422733 4.686856 2.154840 3.888777 5.572819 6.284440 2.498139 0.000000 4.888407 5.967559 4.995960 4.635721 2.650215 5.891800 5.070611 2.166624 2.699896 3.414948 4.043021 3.422997 1.093383 3.926264 3.892569 2.165979 5.472948 6.041050 4.748951 4.325082 0.000000 2.862988 2.521630 4.145594 6.436889 5.841433 7.708282 8.204276 3.417881 4.647294 2.164750 5.117492 2.160888 3.895588 6.800144 1.096534 3.414386 3.684493 8.616965 4.836100 2.480824 4.988956 0.000000 2.876498 4.208948 2.633966 6.804658 4.994270 8.130238 7.525193 3.416137 4.643710 2.166838 5.896488 3.896435 2.158260 6.307145 3.414934 1.095633 3.521807 8.448367 6.301788 4.984169 2.491117 4.320338 0.000000 9.961045 10.254547 10.677265 2.060825 4.293430 1.026966 3.194802 5.562884 4.204264 8.259957 3.045110 6.008576 6.675789 3.187238 7.396749 7.945237 10.613692 2.160526 3.254653 5.469301 6.691692 7.934986 8.827099 0.000000 2.412039 2.870942 3.557379 8.548082 7.196000 9.931858 9.720266 5.170396 6.504719 2.992012 7.460990 4.540465 4.892529 8.400932 3.431221 3.885115 1.096778 10.476014 7.554501 5.189458 5.741212 3.371668 4.164016 10.284062 0.000000 2.395583 2.932945 2.930642 9.875647 8.376913 11.268535 10.965632 6.320545 7.734196 3.736638 8.763577 5.812764 5.749645 9.651294 4.564506 4.486186 1.100965 11.784547 8.859579 6.576824 6.490777 4.514371 4.377915 11.697599 1.746551 0.000000 2.412446 3.559319 2.871227 8.671733 6.957936 10.071115 9.517746 5.180848 6.515747 2.997024 7.691822 4.997263 4.445020 8.264426 4.007925 3.300635 1.096948 10.434417 7.971265 5.884182 5.048460 4.354850 3.127603 10.580831 1.760462 1.746050 0.000000 11.227758 11.801423 11.736193 3.252078 4.586089 2.210280 2.153602 6.695980 5.233863 9.491382 4.622886 7.562593 7.435234 3.250134 8.930337 8.823222 11.765607 1.087250 5.264785 7.314777 7.063728 9.676419 9.495675 2.606698 11.550090 12.866205 11.502611 0.000000 1.6952810 0.1372156 0.1315314 -14.04529 -14.01391 -10.00971 -10.00941 -9.96595 -9.95718 -9.93988 -9.93723 -9.93144 -9.93029 -9.92650 -9.92411 -9.92072 -7.91397 -5.93373 -5.93075 -5.92910 -1.07432 -1.03504 -0.95049 -0.91524 -0.88293 -0.81781 -0.79195 -0.75803 -0.72482 -0.70372 -0.69446 -0.63988 -0.61421 -0.58741 -0.57921 -0.56815 -0.53817 -0.52989 -0.50854 -0.47567 -0.47248 -0.45841 -0.44204 -0.43859 -0.42875 -0.42122 -0.41247 -0.40935 -0.39575 -0.38712 -0.36857 -0.36510 -0.35056 -0.34380 -0.33497 -0.32437 -0.27893 -0.26989 -0.26452 -0.25446 -0.24711 -0.24329 -0.24155 -0.24053 -0.23618 -0.21341 -0.09144 -0.08097 -0.05734 -0.02235 0.00268 0.01305 0.03027 0.04214 0.05640 0.05841 0.07017 0.07066 0.08086 0.09114 0.09623 0.10695 0.11709 0.12093 0.13783 0.13946 0.14869 0.15724 0.16287 0.17506 0.18979 0.19892 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10.832911 2.218928 3.516793 1.409393 1.338850 5.619027 4.151476 8.404818 3.605487 6.554968 6.350163 2.172482 7.923434 7.753110 10.973181 0.000000 7.208338 7.393682 8.202051 2.189602 3.413130 3.114406 4.465886 3.071114 2.299408 5.434945 1.084351 3.061186 4.458216 3.330070 4.423935 5.490448 7.979156 4.322821 0.000000 4.998741 5.048048 6.182484 4.168817 4.170174 5.361807 6.158460 2.190976 2.771015 3.403055 2.782991 1.095450 3.453449 4.798797 2.163065 3.934200 5.808723 6.385596 2.387324 0.000000 5.033228 6.215946 5.144068 4.593650 2.469391 5.883047 4.902709 2.166026 2.669495 3.417074 4.092687 3.436629 1.093723 3.807623 3.933446 2.185560 5.779638 5.966060 4.900081 4.344269 0.000000 2.930614 2.600530 4.387830 6.543522 5.951291 7.812889 8.297601 3.465576 4.722323 2.171846 5.186163 2.195192 3.934443 6.901837 1.095233 3.454584 3.841837 8.725957 4.903397 2.518559 5.027799 0.000000 2.956851 4.436755 2.695672 6.844013 4.934324 8.202572 7.438801 3.462562 4.682251 2.175848 6.010351 3.933059 2.190891 6.277169 3.456664 1.095156 3.771709 8.448846 6.523989 5.028231 2.548366 4.341985 0.000000 10.191513 10.530674 10.999563 2.122087 4.356993 1.017454 3.282897 5.623176 4.255621 8.332935 3.062938 6.105966 6.742292 3.234934 7.511624 8.040549 10.903374 2.217157 3.204214 5.578567 6.714744 8.087812 8.931863 0.000000 2.473208 2.984928 3.764334 8.751159 7.606041 10.066141 10.066496 5.390457 6.742307 3.154884 7.556624 4.709553 5.119646 8.750606 3.555694 4.088557 1.098457 10.739030 7.532384 5.346354 5.995938 3.424830 4.350632 10.497060 0.000000 2.440920 3.060245 3.054799 10.114988 8.729350 11.471541 11.266463 6.563279 7.990800 3.942133 8.948897 6.015058 5.990623 9.970806 4.733277 4.703119 1.098999 12.053703 9.001969 6.773197 6.760272 4.621673 4.574093 11.967630 1.824500 0.000000 2.473237 3.765767 2.986952 8.859635 7.305476 10.208557 9.793317 5.398949 6.741628 3.157202 7.820502 5.171294 4.667529 8.563107 4.147233 3.495737 1.098480 10.658806 8.043203 6.054373 5.303667 4.435610 3.314308 10.793575 1.831631 1.824238 0.000000 11.380942 12.027592 11.903106 3.252438 4.566155 2.179135 2.162204 6.705618 5.237685 9.491099 4.634573 7.626061 7.418412 3.231349 9.001235 8.824231 12.045740 1.086608 5.266224 7.415664 6.991620 9.788075 9.496549 2.647738 11.802615 13.128613 11.715702 0.000000 1.5680084 0.1324272 0.1261629 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= 198 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7290 LenP2D= 23679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.25D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1190.74283478878 -1190.55603764058 0.186797148204 -1191.12025610204 -0.564218461461 -1191.12358931583 -0.003333213785 -1191.27853196296 -0.154942647131 -1191.30026647941 -0.021734516457 -1191.30308629883 -0.002819819418 -1191.30361684568 -0.000530546845 -1191.30366099203 -0.000044146357 -1191.30366383550 -0.000002843465 -1191.30365028510 0.000013550400 -1191.30365023495 0.000000050153 -1191.30365046726 -0.000000232317 -1191.30365053942 -0.000000072153 -1191.30365055696 -0.000000017546 -1191.30365055781 -0.000000000847 -1191.30365055787 -0.000000000064 -1191.30365055784 0.000000000033 -1191.30365055784 -0.000000000001 -1191.30365056 19 1.188270006811e+03 -5.491655727749e+03 1.763831346633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02846919e+00 1.68862587e+00 -1.30507020e+00 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.061698695 -0.026411826 -0.086643379 0.059065984 0.174262929 0.015980049 0.055601492 -0.131464401 0.121270175 0.006699167 -0.014498264 0.006582974 -0.007230453 -0.007443318 0.002527900 -0.005130544 -0.015868619 -0.017391541 0.009721109 -0.000049789 -0.000625066 -0.013625125 0.001949159 -0.000870536 -0.002752654 -0.001908681 -0.001029854 -0.056973601 0.001146166 -0.001781804 -0.003347652 -0.010686358 -0.006976202 0.002400686 0.002009806 0.002338986 -0.001746551 -0.008022221 0.000738339 -0.005948345 0.029116788 0.002850883 0.006799821 0.016409299 -0.004156274 0.005001344 -0.015139026 0.002543214 0.020556947 -0.023719942 -0.068181305 0.004292670 0.008484940 0.009332216 0.000286280 0.008888930 0.002876001 -0.002213379 0.003751082 -0.001827043 -0.001220524 0.000764139 -0.000170733 0.001651196 -0.001178073 0.000234473 0.001462440 0.000397266 0.000397532 -0.002871165 0.002422868 0.003943706 -0.005328932 0.006388915 0.003284773 0.002624017 0.003287118 0.009600122 -0.005524184 -0.002805236 0.006518975 -0.000551349 -0.000083652 -0.001366580 0.174262929 0.033402199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.38458818368 -1191.38460017204 -0.000011988368 -1191.38459773887 0.000002433173 -1191.38460062438 -0.000002885511 -1191.38460066500 -0.000000040616 -1191.38460067263 -0.000000007635 -1191.38460067376 -0.000000001124 -1191.38460067389 -0.000000000136 -1191.38460067390 -0.000000000010 -1191.38460067 9 1.186819192818e+03 -5.423407488305e+03 1.731009913881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.283467 -18.749284 -18.749256 -14.128622 -14.128019 -14.034685 -14.006976 -10.009596 -10.003418 -9.967134 -9.957908 -9.953566 -9.942794 -9.942257 -9.933959 -9.931817 -9.930567 -9.920837 -7.875596 -5.895336 -5.893561 -5.892762 -1.051373 -0.954398 -0.919368 -0.880881 -0.862649 -0.808945 -0.794564 -0.736170 -0.710176 -0.700255 -0.691630 -0.633326 -0.631020 -0.592561 -0.580757 -0.568531 -0.540843 -0.531057 -0.488771 -0.475352 -0.472673 -0.459527 -0.440497 -0.430041 -0.422842 -0.421242 -0.411758 -0.407931 -0.395044 -0.388751 -0.369812 -0.369595 -0.346005 -0.343380 -0.329674 -0.324652 -0.278825 -0.265795 -0.249896 -0.240190 -0.237449 -0.229744 -0.226545 -0.224016 -0.221981 -0.209777 -0.088257 -0.069742 -0.062491 -0.057537 -0.022158 -0.004995 -0.000330 0.003137 0.019784 0.027898 0.029433 0.062736 0.070847 0.083873 0.097773 0.100746 0.112741 0.117161 0.134432 0.145334 0.146134 0.151780 0.157807 0.169996 0.179968 0.191615 0.205398 0.214504 0.218908 0.228817 0.231703 0.232593 0.244479 0.249106 0.252102 0.258105 0.275561 0.289076 0.294471 0.306656 0.310075 0.311605 0.322974 0.325609 0.333942 0.344963 0.349427 0.361008 0.369657 0.379944 0.390946 0.398047 0.402277 0.409266 0.418318 0.427382 0.434719 0.445373 0.454718 0.463002 0.470318 0.477700 0.486710 0.499913 0.545396 0.553474 0.568064 0.569942 0.585778 0.597802 0.605367 0.610797 0.623343 0.633271 0.638676 0.647667 0.654698 0.668199 0.689567 0.712596 0.714482 0.721119 0.743320 0.752234 0.785056 0.793074 0.798152 0.819783 0.840612 0.847846 0.869706 0.880425 0.894000 0.924013 0.929637 0.946726 0.969645 1.003194 1.024306 1.033796 1.044147 1.046309 1.071403 1.076549 1.085565 1.118017 1.157038 1.199256 1.253739 1.259237 1.308969 1.335214 1.372465 1.410570 1.418559 1.448675 1.498624 1.516288 5.066518 5.099729 5.123517 7.387583 22.278721 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0.16994 0.26246 1.17436 0.81400 0.74928 0.56620 0.91591 0.92766 0.77299 0.05317 0.13154 0.24467 1.17438 0.81398 0.75341 0.57506 0.92301 0.93917 0.74867 0.05933 0.16699 0.22016 1.17433 0.81417 0.78267 0.28721 0.91630 0.75952 0.89471 -0.01009 0.17430 0.20255 1.17438 0.81402 0.75200 0.55227 0.92766 0.93511 0.75322 0.01720 0.12142 0.22037 1.17438 0.81401 0.75195 0.55735 0.92494 0.93732 0.75213 -0.00600 0.13105 0.21812 1.17432 0.81425 0.73396 0.78609 0.95260 0.95755 0.77192 0.23570 0.20247 0.11366 1.17441 0.81422 0.78182 0.42427 0.96764 0.77625 0.82638 0.13448 0.07262 0.21281 0.51049 0.21501 0.51691 0.25964 0.50845 0.19552 0.50678 0.20540 0.50738 0.20762 0.48161 0.17765 0.50215 0.23362 0.50145 0.20664 0.50203 0.23116 0.50842 0.21119 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 S O O N N N N C C C C C C C C C C C H H H H H H H H H H 0.916790 -0.556474 -0.550480 -0.161611 -0.053941 -0.272609 -0.038401 0.387581 0.118600 -0.106710 -0.323673 -0.349777 -0.374158 0.004329 -0.267650 -0.255254 -0.742519 -0.184891 0.274494 0.223447 0.296023 0.287818 0.284997 0.340734 0.264227 0.291916 0.266810 0.280383 0.00000 -3.42237275e+00 2.17711327e+00 -1.87898699e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6988 5.5337 -4.7759 11.3622 -104.8828 -110.8030 -115.2571 -30.5023 -21.2562 1.0877 5.4315 -0.4887 -4.9428 -30.5023 -21.2562 1.0877 -527.7200 33.1455 -14.3577 -77.7957 94.7219 -133.1597 -34.0093 0.4703 -12.8346 9.0895 -8697.6849 -712.5119 -311.0009 -649.2483 -553.8156 -74.4810 20.5987 37.5761 31.3641 -1848.3068 -1666.5709 -190.5163 67.9986 -2.0841 33.4218 0 -1191.3846007 8.25E-9 5.24E-5 4.038192,-0.36335,-3.6748421,-22.6777154,-15.8034417,0.808702 C01 [X(C11H10N4O2S1)] -3.4223728 2.1771133 -1.878987 @ -0.000114912 -0.000038931 -0.000135857 0.000028494 0.000048909 0.000018696 0.000018667 -0.000027829 0.000028931 0.000033809 0.000024776 0.000038306 -0.000022413 -0.000032064 -0.000025002 0.000039481 -0.000013729 0.000001681 0.000102471 -0.000018276 -0.000000325 -0.000115937 0.000056364 0.000004655 0.000063277 -0.000062366 0.000012064 0.000235124 0.000002912 0.000018856 -0.000024390 0.000008556 -0.000023872 0.000108756 -0.000015684 -0.000007914 0.000064905 -0.000003932 0.000003211 -0.000152620 0.000059115 -0.000001035 -0.000143898 0.000037390 0.000002382 -0.000128031 -0.000030182 -0.000004278 -0.000015142 0.000010288 0.000074791 -0.000007709 -0.000028636 -0.000018766 0.000019213 0.000010459 -0.000001315 -0.000012282 0.000011440 0.000003189 0.000004513 -0.000010019 -0.000000358 0.000019488 -0.000003418 0.000000440 0.000018119 -0.000000751 0.000004574 -0.000016167 -0.000005782 -0.000005728 -0.000002369 -0.000002358 -0.000003507 0.000001340 0.000007527 0.000020179 -0.000003665 0.000005488 -0.000005079 0.000001876 0.000010730 0.000001082 252.20829999999984 AuxInfo=1/0/N:17,12,13,15,16,11,18,8,10,9,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:28SO1O1NN2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;;;s4;;;s5s8;s1;s4s9;s8;s8;s4s5s7;s10s12;s10s13;s1;s6s7;s11;s12;s13;s15;s16;s6;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000201231 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20829999999984 0 1 AuxInfo=1/0/N:17,12,13,15,16,11,18,8,10,9,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:28SO1O1NN2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;;;s4;;;s5s8;s1;s4s9;s8;s8;s4s5s7;s10s12;s10s13;s1;s6s7;s11;s12;s13;s15;s16;s6;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26948.inp" -scrdir="/scratch/" chk=000201231-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201231 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 (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| 0.000200 0.000052 0.021297 0.008046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.490785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.1938043336 208 484 208 68 68 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 28 28 28 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 0 252.20829999999984 AuxInfo=1/0/N:17,12,13,15,16,11,18,8,10,9,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:28SO1O1NN2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;;;s4;;;s5s8;s1;s4s9;s8;s8;s4s5s7;s10s12;s10s13;s1;s6s7;s11;s12;s13;s15;s16;s6;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638566 0.000000 1.636880 2.871648 0.000000 8.316684 8.842067 9.018875 0.000000 6.960850 7.832340 7.379228 2.275911 0.000000 9.690112 10.168091 10.397469 1.383899 3.460317 0.000000 9.531964 10.340943 9.930542 2.299961 2.576940 2.293575 0.000000 4.687136 5.392001 5.413596 3.647956 2.500828 5.030183 4.963513 0.000000 6.159114 6.819887 6.827602 2.205445 1.408205 3.588432 3.578028 1.472355 0.000000 1.893298 2.848336 2.858125 6.428943 5.108846 7.805438 7.668153 2.794337 4.266359 0.000000 7.131323 7.545329 7.964344 1.386856 2.350726 2.632951 3.518431 2.596827 1.424655 5.270114 0.000000 4.149223 4.476191 5.221476 4.402382 3.807480 5.718408 6.103111 1.423104 2.531102 2.410731 3.090047 0.000000 4.157701 5.227994 4.524375 4.657637 2.874168 6.023008 5.444805 1.423525 2.493165 2.411697 3.846775 2.456248 0.000000 8.201733 8.965043 8.685789 1.422460 1.345817 2.258123 1.395976 3.584552 2.182287 6.323564 2.289308 4.707643 4.188067 0.000000 2.835883 3.087530 4.089330 5.797013 4.962801 7.124050 7.389653 2.462246 3.820120 1.404513 4.498291 1.409383 2.840127 5.997179 0.000000 2.848012 4.108008 3.142219 5.993963 4.282856 7.371993 6.851497 2.461563 3.794186 1.405178 5.051270 2.838809 1.409072 5.595030 2.473961 0.000000 1.917761 2.856322 2.854698 9.044077 7.672042 10.396984 10.195949 5.522269 6.930882 3.016401 7.894753 5.020416 4.986335 8.900354 3.811089 3.767135 0.000000 10.295011 10.947131 10.832910 2.218928 3.516793 1.409393 1.338850 5.619026 4.151476 8.404818 3.605486 6.554967 6.350162 2.172481 7.923434 7.753110 10.973181 0.000000 7.208337 7.393682 8.202050 2.189601 3.413130 3.114406 4.465886 3.071113 2.299408 5.434945 1.084351 3.061186 4.458215 3.330069 4.423935 5.490448 7.979155 4.322820 0.000000 4.998741 5.048048 6.182484 4.168817 4.170174 5.361807 6.158460 2.190976 2.771015 3.403056 2.782991 1.095450 3.453449 4.798797 2.163066 3.934200 5.808723 6.385596 2.387324 0.000000 5.033227 6.215945 5.144067 4.593651 2.469391 5.883048 4.902710 2.166026 2.669495 3.417074 4.092687 3.436629 1.093722 3.807624 3.933446 2.185560 5.779637 5.966060 4.900081 4.344269 0.000000 2.930613 2.600530 4.387829 6.543521 5.951291 7.812889 8.297601 3.465576 4.722323 2.171846 5.186164 2.195192 3.934443 6.901837 1.095233 3.454584 3.841837 8.725956 4.903397 2.518559 5.027799 0.000000 2.956851 4.436756 2.695672 6.844013 4.934323 8.202572 7.438801 3.462562 4.682251 2.175848 6.010351 3.933059 2.190892 6.277170 3.456665 1.095156 3.771709 8.448845 6.523989 5.028232 2.548366 4.341985 0.000000 10.191512 10.530673 10.999562 2.122087 4.356993 1.017454 3.282897 5.623176 4.255621 8.332935 3.062938 6.105966 6.742291 3.234934 7.511624 8.040549 10.903374 2.217157 3.204213 5.578566 6.714744 8.087811 8.931863 0.000000 2.473209 2.984928 3.764334 8.751158 7.606040 10.066141 10.066496 5.390457 6.742306 3.154884 7.556624 4.709553 5.119646 8.750606 3.555693 4.088557 1.098457 10.739029 7.532383 5.346354 5.995937 3.424830 4.350632 10.497059 0.000000 2.440920 3.060245 3.054800 10.114988 8.729350 11.471541 11.266463 6.563279 7.990800 3.942133 8.948898 6.015058 5.990623 9.970806 4.733277 4.703119 1.098999 12.053703 9.001969 6.773197 6.760272 4.621673 4.574094 11.967630 1.824500 0.000000 2.473237 3.765767 2.986952 8.859635 7.305476 10.208557 9.793317 5.398949 6.741628 3.157201 7.820502 5.171294 4.667529 8.563108 4.147232 3.495737 1.098480 10.658805 8.043203 6.054373 5.303666 4.435610 3.314309 10.793575 1.831631 1.824237 0.000000 11.380942 12.027592 11.903106 3.252438 4.566156 2.179135 2.162204 6.705618 5.237686 9.491099 4.634572 7.626061 7.418412 3.231349 9.001236 8.824232 12.045740 1.086609 5.266224 7.415664 6.991620 9.788075 9.496549 2.647738 11.802615 13.128613 11.715703 0.000000 C11H10N4O2S 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 0 252.20829999999984 AuxInfo=1/0/N:17,12,13,15,16,11,18,8,10,9,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.2,16.1,17.1/rA:28SO1O1NN2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;;;s4;;;s5s8;s1;s4s9;s8;s8;s4s5s7;s10s12;s10s13;s1;s6s7;s11;s12;s13;s15;s16;s6;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5680085 0.1324272 0.1261629 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= 8778 NPrTT= 44958 LenC2= 7290 LenP2D= 23679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.25D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1190.76132478635 -1189.28938342297 1.471941363377 -1190.48815416669 -1.198770743720 -1191.30669955687 -0.818545390183 -1191.32673539977 -0.020035842899 -1191.37378819942 -0.047052799642 -1191.38055864515 -0.006770445736 -1191.38393605170 -0.003377406548 -1191.38440179173 -0.000465740033 -1191.38455393799 -0.000152146255 -1191.38456663540 -0.000012697413 -1191.38460229639 -0.000035660988 -1191.38460136332 0.000000933072 -1191.38460269077 -0.000001327454 -1191.38460274358 -0.000000052810 -1191.38460279827 -0.000000054694 -1191.38460281716 -0.000000018884 -1191.38460281817 -0.000000001013 -1191.38460281823 -0.000000000063 -1191.38460281826 -0.000000000024 -1191.38460282 20 1.186819191461e+03 -5.423407566842e+03 1.731009968228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810835. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 7.55D+02 2.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 2.39D+02 3.89D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.29D+00 1.34D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 9.33D-04 3.71D-03. 77 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 3.16D-07 5.62D-05. 17 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 3.08D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 5.29D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.008 2.470 162.718 -2.613 0.480 91.508 549.592 12.829 435.132 10.718 5.740 160.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1500.200S Sat Nov 4 06:11:19 2017 -88.28346 -18.74928 -18.74926 -14.12862 -14.12802 -14.03469 -14.00698 -10.00960 -10.00342 -9.96714 -9.95791 -9.95357 -9.94280 -9.94226 -9.93396 -9.93182 -9.93057 -9.92084 -7.87559 -5.89533 -5.89356 -5.89276 -1.05137 -0.95440 -0.91937 -0.88088 -0.86265 -0.80894 -0.79456 -0.73617 -0.71018 -0.70026 -0.69163 -0.63333 -0.63102 -0.59256 -0.58076 -0.56853 -0.54084 -0.53106 -0.48877 -0.47535 -0.47267 -0.45953 -0.44050 -0.43004 -0.42284 -0.42124 -0.41176 -0.40793 -0.39505 -0.38875 -0.36981 -0.36960 -0.34601 -0.34338 -0.32968 -0.32465 -0.27882 -0.26580 -0.24990 -0.24019 -0.23745 -0.22974 -0.22654 -0.22402 -0.22198 -0.20978 -0.08826 -0.06974 -0.06249 -0.05754 -0.02216 -0.00499 -0.00033 0.00314 0.01979 0.02790 0.02943 0.06273 0.07084 0.08387 0.09777 0.10075 0.11274 0.11717 0.13443 0.14534 0.14613 0.15177 0.15781 0.17000 0.17997 0.19162 0.20540 0.21450 0.21892 0.22885 0.23170 0.23258 0.24449 0.24911 0.25210 0.25813 0.27557 0.28908 0.29447 0.30667 0.31007 0.31162 0.32296 0.32559 0.33395 0.34496 0.34944 0.36101 0.36965 0.37993 0.39096 0.39805 0.40226 0.40926 0.41831 0.42739 0.43472 0.44537 0.45471 0.46299 0.47032 0.47769 0.48670 0.49989 0.54537 0.55346 0.56807 0.56993 0.58576 0.59781 0.60537 0.61079 0.62334 0.63327 0.63867 0.64764 0.65473 0.66818 0.68955 0.71258 0.71450 0.72110 0.74332 0.75224 0.78507 0.79306 0.79816 0.81979 0.84061 0.84784 0.86970 0.88043 0.89401 0.92402 0.92964 0.94676 0.96966 1.00321 1.02430 1.03375 1.04416 1.04629 1.07141 1.07658 1.08558 1.11802 1.15710 1.19929 1.25377 1.25925 1.30898 1.33521 1.37247 1.41056 1.41856 1.44866 1.49862 1.51628 5.06653 5.09973 5.12352 7.38759 22.27872 22.42659 22.45954 22.47992 22.51525 22.55842 22.57271 22.60933 22.69583 22.71318 22.76818 31.33687 31.42054 31.47312 31.55115 41.42754 41.45033 191.63341 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 S O O N N N N C C C C C C C C C C C H H H H H H H H H H 0.916806 -0.556501 -0.550466 -0.161667 -0.053983 -0.272577 -0.038392 0.387485 0.118582 -0.106570 -0.323699 -0.349684 -0.374169 0.004376 -0.267749 -0.255273 -0.742536 -0.184913 0.274522 0.223458 0.296041 0.287824 0.285009 0.340730 0.264232 0.291918 0.266809 0.280388 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 S O O N N N N C C C C C C C C C C C 0.916806 -0.556501 -0.550466 -0.161667 -0.053983 0.068152 -0.038392 0.387485 0.118582 -0.106570 -0.049177 -0.126226 -0.078128 0.004376 0.020075 0.029736 0.080422 0.095475 0.00000 3.44030220e+00 2.32223990e+00 1.65959566e+00 3.33008413e+02 2.46994638e+00 1.62718214e+02 -2.61312556e+00 4.79735876e-01 9.15084005e+01 -1.7629 0.0012 0.0013 0.0024 3.1432 6.9665 31.3672 37.8904 56.9347 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 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 31.3176 37.8821 56.9285 72.9367 96.5963 142.2895 152.4216 162.0452 173.5920 213.7474 232.5483 265.5391 307.8478 318.2906 330.1903 331.7171 375.5616 390.8481 408.4612 435.7561 509.4585 567.4400 573.4326 584.1793 619.9208 640.5674 673.8181 694.5493 723.6254 743.8352 749.3334 783.0537 786.0169 800.8038 842.9377 873.8804 885.1009 902.1978 907.7806 966.2415 969.2397 994.4002 1001.7829 1005.0843 1039.6754 1049.4520 1055.1347 1110.2329 1122.1186 1146.2104 1182.2349 1214.2101 1258.1996 1284.2288 1299.0881 1299.9923 1367.5903 1382.4553 1400.8022 1407.8821 1420.3410 1429.0056 1442.6850 1462.2268 1513.4932 1536.6063 1586.7489 1602.1082 3029.1827 3137.0156 3149.7634 3158.0270 3174.6035 3179.0015 3183.2657 3252.4474 3259.3708 3617.9034 5.9747 6.1813 4.1063 6.9605 5.1991 2.1348 4.4652 1.6135 11.1525 3.5077 4.3817 2.3176 6.4192 7.4910 6.6221 3.0973 5.8885 4.9312 2.8928 7.8439 3.3948 4.7896 2.9363 7.2410 7.0323 1.3947 7.2432 3.9564 11.5017 3.4558 7.8118 1.3758 11.4993 7.0222 1.4092 1.4829 3.0161 7.2115 7.3960 1.3781 1.3739 4.4289 1.3688 1.8577 2.6079 2.9491 1.9133 1.4385 4.2413 5.3799 1.1464 1.8077 2.2971 1.9891 1.1893 1.4527 2.1305 7.1431 3.6218 1.0529 1.0578 3.8978 2.6875 6.8189 5.1518 8.3339 7.8201 6.0341 1.0246 1.0878 1.0896 1.0964 1.0959 1.1071 1.1078 1.0994 1.0995 1.0838 0.0035 0.0052 0.0078 0.0218 0.0286 0.0255 0.0611 0.0250 0.1980 0.0944 0.1396 0.0963 0.3584 0.4471 0.4254 0.2008 0.4893 0.4438 0.2844 0.8775 0.5191 0.9086 0.5689 1.4559 1.5923 0.3372 1.9376 1.1245 3.5485 1.1266 2.5844 0.4970 4.1858 2.6532 0.5899 0.6672 1.3922 3.4584 3.5910 0.7580 0.7604 2.5803 0.8093 1.1057 1.6608 1.9137 1.2550 1.0447 3.1465 4.1644 0.9441 1.5702 2.1425 1.9328 1.1825 1.4465 2.3477 8.0433 4.1872 1.2297 1.2573 4.6896 3.2957 8.5900 6.9530 11.5938 11.6006 9.1252 5.5391 6.3071 6.3689 6.4424 6.5074 6.5918 6.6137 6.8520 6.8822 8.3585 13.5516 2.8149 3.1346 2.9522 4.9379 2.3352 1.7550 2.3512 4.9161 57.7737 0.6058 63.3198 29.8239 2.1458 32.8852 29.3276 2.8054 3.7635 0.1086 40.9637 14.3977 1.4950 0.1930 87.1016 0.0540 33.8666 28.9650 40.9178 0.3180 22.7628 0.7020 24.9830 76.7246 4.4361 18.3838 34.4312 33.0367 0.0360 11.1992 78.2504 0.8462 3.3170 2.0400 58.1993 13.4780 31.1019 47.3206 7.1975 1.6091 23.9103 2.2760 30.2415 14.5974 1.9982 3.9972 5.1894 11.2911 4.1261 12.7930 9.2581 16.4720 47.7027 13.8669 6.7867 2.1607 27.6124 0.4167 65.0376 1.3110 9.2717 0.9193 9.5676 0.1280 1.2317 1.4769 7.1006 1.0679 112.0232 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.01 0.00 0.09 0.22 -0.03 0.12 -0.18 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.01 0.25 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 -0.03 0.00 0.00 -0.01 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