Gaussian 09 GINC-KIMIK2026 CBGUSER 000210794 EM64L-G09RevD.01 20-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 228.1835999999999 0 1 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5;s5;s2s7;s2s8;s1;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10734.inp" -scrdir="/scratch/" chk=000210794.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 000210794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 3 4 5 11 9 10 7 8 16 29 30 9 17 18 10 19 20 21 22 23 24 12 13 14 25 15 26 16 27 16 28 1.4512 1.4512 1.7238 1.7202 1.4427 1.4427 1.4849 1.4849 1.3916 1.0057 1.0057 1.5394 1.1162 1.1131 1.5394 1.1131 1.1162 1.1035 1.1046 1.1046 1.1035 1.4021 1.4021 1.3879 1.0973 1.3879 1.0973 1.4189 1.0857 1.4189 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 3 3 3 4 4 5 9 1 1 7 16 16 29 5 5 5 9 9 17 5 5 5 10 10 19 2 2 2 7 7 21 2 2 2 8 8 23 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 6 6 14 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 4 5 11 5 11 11 10 7 8 8 29 30 30 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15 121.4845 105.7516 108.5871 105.7566 108.5828 105.5522 112.4533 117.5091 117.5108 113.537 119.9482 119.9483 115.3915 108.8155 108.7256 111.9482 109.6685 109.5419 108.1161 108.8144 111.9484 108.727 109.5418 109.6675 108.1167 110.4721 102.4464 109.0543 112.33 111.6219 110.513 110.4712 109.0547 102.447 111.6213 112.3305 110.5132 120.2254 120.2267 119.5237 120.9616 119.615 119.42 120.9616 119.6163 119.4186 119.2416 120.3099 120.4484 119.2416 120.3097 120.4487 119.956 119.9563 120.0467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 3 3 4 4 11 11 3 3 4 4 5 5 10 10 10 9 9 9 1 1 1 8 8 8 1 1 1 7 7 7 29 29 30 30 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 13 13 1 1 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 11 11 11 11 11 11 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 12 13 12 13 12 13 7 21 22 8 23 24 9 17 18 9 17 18 10 19 20 10 19 20 14 15 14 15 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 6 15 6 15 6 14 6 14 -44.3554 174.4873 -174.4024 44.4403 70.6224 -70.5348 -156.0523 22.1478 -22.0747 156.1253 90.9384 -90.8615 -59.6782 -179.5271 63.3509 59.68 -63.348 179.5293 162.3598 42.9566 -76.422 -54.9947 -174.3979 66.2235 -162.3589 76.4236 -42.9567 54.9963 -66.2212 174.3985 13.8814 -168.4473 168.4479 -13.8808 55.3706 169.0769 -66.1514 174.1842 -72.1096 52.6622 -67.3092 46.3971 171.1688 -55.3743 66.1472 -169.081 67.3051 -171.1735 -46.4017 -174.1883 -52.6668 72.105 179.8137 0.4934 1.601 -177.7193 -179.8137 -0.4947 -1.601 177.7179 -0.4431 179.6267 178.8784 -1.0518 0.4432 -179.6266 -178.8771 1.0531 176.9426 -0.7266 -3.1273 179.2035 -176.9426 0.7265 3.1273 -179.2035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7528 LenP2D= 24527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.67D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.00700 0.00916 0.00994 0.01414 0.01429 0.01575 0.01798 0.01803 0.01881 0.01966 0.02016 0.02057 0.02118 0.02131 0.02166 0.02181 0.03343 0.04379 0.05252 0.05278 0.05543 0.06096 0.06336 0.06390 0.08017 0.08156 0.08395 0.08867 0.09661 0.10617 0.10773 0.11369 0.11549 0.12819 0.13303 0.14413 0.15213 0.15963 0.15988 0.15994 0.15999 0.16000 0.16011 0.16535 0.18397 0.19701 0.21140 0.22000 0.22451 0.22949 0.24392 0.24993 0.24998 0.27376 0.27948 0.29840 0.31951 0.32055 0.32172 0.32271 0.32572 0.32763 0.33183 0.33294 0.33320 0.33509 0.33986 0.33992 0.35309 0.35421 0.38214 0.39531 0.40086 0.41119 0.44163 0.44977 0.46130 0.46692 0.47053 0.47239 0.48413 0.54553 0.95395 RFO step: Lambda=-1.64635964D-06. 1 2 3 0.00103174 0.00000237 0.00000000 0.00002337 0.00002335 0.00002335 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D72 D73 D74 D75 D76 3.07739 3.07755 3.58236 3.54101 2.77980 2.78017 2.80582 2.80563 2.62504 1.92023 1.92022 2.92152 2.08634 2.10539 2.92138 2.10554 2.08617 2.08303 2.09675 2.09668 2.08302 2.66168 2.66163 2.65556 2.06938 2.65547 2.06941 2.70169 2.07145 2.70167 2.07141 2.16180 1.81938 1.87266 1.81979 1.87643 1.90201 1.92346 1.96219 1.96371 1.96231 2.11128 2.11118 2.06062 1.85292 1.89868 1.96367 1.92357 1.90682 1.91726 1.85194 1.96470 1.89848 1.90616 1.92462 1.91703 1.93568 1.84487 1.92262 1.93203 1.90738 1.92071 1.93543 1.92243 1.84479 1.90723 1.93250 1.92093 2.07487 2.07190 2.13611 2.07197 2.09612 2.11450 2.07242 2.09512 2.11506 2.10380 2.08987 2.08946 2.10340 2.09003 2.08969 2.10224 2.10238 2.07850 -0.89447 -3.13133 3.10015 0.86329 1.10058 -1.13628 -2.74444 0.37162 -0.38387 2.73218 1.57863 -1.58851 -1.02998 -3.12484 1.08397 1.03142 -1.08205 3.12666 2.95966 0.88985 -1.23864 -1.08593 3.12745 0.99896 -2.95952 1.23963 -0.88911 1.08686 -0.99717 -3.12591 0.00095 -3.12858 3.12671 -0.00282 1.02635 3.06844 -1.09656 3.07966 -1.16143 0.95675 -1.09535 0.94675 3.06493 -1.02870 1.09370 -3.07083 1.09328 -3.06750 -0.94885 -3.08177 -0.95937 1.15928 3.13228 0.02741 0.01722 -3.08765 -3.13210 -0.02698 -0.01700 3.08813 -0.00318 -3.13242 3.10128 -0.02796 0.00274 3.13232 -3.10195 0.02763 -3.14001 -0.01031 -0.01076 3.11894 3.14023 0.01053 0.01065 -3.11905 -0.00024 -0.00018 0.00035 0.00040 -0.00009 -0.00009 -0.00029 -0.00028 0.00002 -0.00004 -0.00004 0.00011 0.00002 0.00003 0.00010 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00010 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00004 0.00002 -0.00013 0.00000 -0.00001 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00006 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00006 -0.00004 0.00011 -0.00005 0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00006 0.00002 -0.00002 -0.00005 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00005 -0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00004 0.00004 0.00001 0.00006 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00098 -0.00091 0.00194 0.00078 -0.00027 -0.00023 -0.00157 -0.00152 -0.00015 -0.00010 -0.00010 0.00047 0.00022 -0.00002 0.00043 -0.00001 0.00021 0.00008 0.00001 0.00001 0.00007 -0.00013 -0.00011 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00075 0.00025 0.00071 0.00024 0.00063 -0.00135 0.00023 0.00025 0.00016 0.00110 -0.00011 -0.00008 0.00001 0.00012 0.00046 0.00068 -0.00082 -0.00016 -0.00030 0.00011 0.00064 0.00044 -0.00008 -0.00077 -0.00037 -0.00007 -0.00064 0.00000 0.00045 0.00006 0.00018 -0.00003 -0.00002 -0.00066 0.00007 0.00044 0.00019 -0.00012 -0.00004 0.00021 -0.00014 0.00014 0.00000 -0.00015 0.00014 0.00000 0.00008 -0.00017 0.00009 0.00008 -0.00017 0.00009 0.00004 0.00005 -0.00009 0.00042 -0.00194 0.00103 -0.00134 0.00077 -0.00159 -0.00088 0.00118 -0.00083 0.00123 -0.00088 0.00118 0.00037 0.00026 0.00041 -0.00038 -0.00043 -0.00026 -0.00130 -0.00064 -0.00103 0.00055 0.00121 0.00082 0.00131 0.00097 0.00070 -0.00058 -0.00092 -0.00119 0.00426 0.00399 -0.00396 -0.00422 -0.00083 -0.00138 -0.00083 -0.00065 -0.00120 -0.00065 -0.00163 -0.00218 -0.00163 0.00089 0.00088 0.00145 0.00168 0.00168 0.00224 0.00070 0.00069 0.00126 0.00171 0.00168 -0.00043 -0.00047 -0.00171 -0.00173 0.00043 0.00041 0.00030 0.00012 0.00034 0.00016 -0.00029 -0.00011 -0.00028 -0.00010 -0.00044 -0.00018 -0.00026 0.00000 0.00043 0.00017 0.00025 -0.00001 0.00012 0.00018 0.00153 0.00102 0.00005 0.00006 -0.00012 -0.00010 0.00017 0.00002 0.00003 0.00024 -0.00011 0.00018 0.00024 0.00017 -0.00010 -0.00009 -0.00002 -0.00002 -0.00009 -0.00014 -0.00015 0.00011 -0.00004 0.00011 -0.00004 -0.00002 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-0.00015 -0.00023 0.00009 -0.00028 -0.00165 -0.00117 -0.00179 0.00030 0.00078 0.00016 0.00165 0.00171 0.00124 -0.00037 -0.00031 -0.00078 0.00577 0.00323 -0.00314 -0.00568 -0.00084 -0.00115 -0.00054 -0.00035 -0.00065 -0.00004 -0.00171 -0.00201 -0.00140 0.00101 0.00067 0.00130 0.00182 0.00148 0.00211 0.00051 0.00016 0.00079 0.00087 0.00087 -0.00049 -0.00049 -0.00090 -0.00087 0.00046 0.00049 0.00002 -0.00033 0.00003 -0.00032 0.00005 0.00038 0.00001 0.00034 -0.00203 0.00047 -0.00168 0.00082 0.00200 -0.00050 0.00167 -0.00084 3.07653 3.07682 3.58583 3.54281 2.77961 2.78002 2.80411 2.80399 2.62505 1.92015 1.92015 2.92223 2.08645 2.10555 2.92206 2.10569 2.08627 2.08302 2.09674 2.09667 2.08300 2.66141 2.66138 2.65569 2.06935 2.65559 2.06938 2.70165 2.07142 2.70163 2.07139 2.16129 1.81979 1.87317 1.82019 1.87679 1.90058 1.92396 1.96265 1.96403 1.96361 2.11122 2.11114 2.06057 1.85294 1.89941 1.96465 1.92283 1.90624 1.91683 1.85201 1.96558 1.89917 1.90567 1.92394 1.91656 1.93534 1.84472 1.92258 1.93218 1.90734 1.92115 1.93513 1.92234 1.84462 1.90718 1.93269 1.92137 2.07455 2.07170 2.13667 2.07166 2.09636 2.11457 2.07210 2.09540 2.11510 2.10380 2.08982 2.08951 2.10341 2.08998 2.08974 2.10222 2.10235 2.07858 -0.89349 -3.13281 3.10129 0.86196 1.10173 -1.13759 -2.74471 0.37267 -0.38415 2.73323 1.57830 -1.58751 -1.02982 -3.12459 1.08382 1.03118 -1.08196 3.12638 2.95802 0.88868 -1.24042 -1.08562 3.12823 0.99912 -2.95787 1.24134 -0.88787 1.08649 -0.99748 -3.12669 0.00672 -3.12535 3.12357 -0.00850 1.02551 3.06730 -1.09710 3.07931 -1.16208 0.95671 -1.09706 0.94474 3.06353 -1.02769 1.09437 -3.06954 1.09511 -3.06602 -0.94674 -3.08126 -0.95920 1.16008 3.13315 0.02829 0.01672 -3.08814 -3.13301 -0.02785 -0.01654 3.08862 -0.00316 -3.13276 3.10131 -0.02828 0.00279 3.13270 -3.10194 0.02797 3.14115 -0.00984 -0.01244 3.11976 -3.14096 0.01003 0.01231 -3.11989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000066 0.005315 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.222193e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 3 4 5 11 9 10 7 8 16 29 30 9 17 18 10 19 20 21 22 23 24 12 13 14 25 15 26 16 27 16 28 1.6285 1.6286 1.8957 1.8738 1.471 1.4712 1.4848 1.4847 1.3891 1.0161 1.0161 1.546 1.104 1.1141 1.5459 1.1142 1.104 1.1023 1.1096 1.1095 1.1023 1.4085 1.4085 1.4053 1.0951 1.4052 1.0951 1.4297 1.0962 1.4297 1.0961 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-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 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 A51 A52 A53 A54 A55 3 3 3 4 4 5 9 1 1 7 16 16 29 5 5 5 9 9 17 5 5 5 10 10 19 2 2 2 7 7 21 2 2 2 8 8 23 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 6 6 14 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 4 5 11 5 11 11 10 7 8 8 29 30 30 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15 123.8622 104.2426 107.2956 104.2665 107.5114 108.977 110.206 112.4253 112.512 112.432 120.9673 120.9618 118.0649 106.1642 108.7861 112.5101 110.2126 109.2529 109.8508 106.1085 112.5688 108.7747 109.215 110.2725 109.8379 110.9065 105.7035 110.1581 110.6971 109.285 110.0488 110.8923 110.1468 105.6987 109.2761 110.7243 110.0612 118.8816 118.7111 122.3903 118.715 120.099 121.1517 118.7407 120.0418 121.1838 120.5386 119.7406 119.7171 120.5161 119.7498 119.7305 120.4496 120.4574 119.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D72 D73 D74 D75 3 3 4 4 11 11 3 3 4 4 5 5 10 10 10 9 9 9 1 1 1 8 8 8 1 1 1 7 7 7 29 29 30 30 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 13 13 1 1 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 11 11 11 11 11 11 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 12 13 12 13 12 13 7 21 22 8 23 24 9 17 18 9 17 18 10 19 20 10 19 20 14 15 14 15 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 6 15 6 15 6 14 6 -51.2495 -179.4122 177.6256 49.4628 63.0588 -65.104 -157.2446 21.292 -21.9942 156.5424 90.4486 -91.0149 -59.0136 -179.0403 62.107 59.0958 -61.9967 179.1445 169.5762 50.9847 -70.9686 -62.219 179.1895 57.2362 -169.5681 71.0253 -50.9425 62.2726 -57.1339 -179.1017 0.0545 -179.2546 179.1473 -0.1617 58.8054 175.8089 -62.8285 176.4516 -66.5449 54.8178 -62.7588 54.2447 175.6073 -58.9403 62.6644 -175.9458 62.6405 -175.7549 -54.3651 -176.5724 -54.9678 66.422 179.4664 1.5707 0.9864 -176.9093 -179.4563 -1.5458 -0.9739 176.9366 -0.1823 -179.4747 177.6904 -1.602 0.1569 179.4688 -177.7288 1.5831 180.0909 -0.5907 -0.6166 178.7019 -180.078 0.6036 0.6099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5;s5;s2s7;s2s8;s1;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541680 0.000000 1.451219 5.176229 0.000000 1.451204 5.176496 2.532161 0.000000 1.723827 2.829877 2.536897 2.536969 0.000000 5.913222 8.045776 6.526017 6.525883 6.577342 0.000000 2.746084 2.450447 2.985822 3.899669 1.484869 6.705272 0.000000 2.746105 2.450436 3.899695 2.986597 1.484866 6.703649 2.484073 0.000000 4.052405 1.442710 4.299586 4.955874 2.459477 7.991895 1.539399 2.885788 0.000000 4.052409 1.442705 4.956003 4.299945 2.459464 7.990608 2.885785 1.539406 2.398482 0.000000 1.720216 5.133882 2.580043 2.579962 2.742414 4.193069 3.357763 3.356852 4.806760 4.806153 0.000000 2.711731 5.662704 3.840570 2.935088 3.554369 3.691933 4.369597 3.614770 5.663932 5.124559 1.402129 0.000000 2.711745 5.661278 2.935492 3.840732 3.553623 3.691937 3.614649 4.367518 5.124192 5.662149 1.402124 2.422705 0.000000 4.007071 6.560630 4.977703 4.307202 4.757448 2.433473 5.337205 4.729231 6.622763 6.160520 2.427866 1.387900 2.807456 0.000000 4.007084 6.559383 4.307527 4.977797 4.756885 2.433473 4.729664 5.335014 6.160591 6.620866 2.427866 2.807456 1.387904 2.458218 0.000000 4.522816 6.965887 5.169855 5.169745 5.259860 1.391590 5.488006 5.486514 6.840925 6.839794 2.802621 2.421488 2.421488 1.418921 1.418918 0.000000 2.838300 3.407810 2.502878 4.122229 2.124850 7.004880 1.116224 3.430777 2.184581 3.864452 3.580383 4.812260 3.589961 5.779861 4.794397 5.772215 0.000000 3.152291 2.769832 3.506052 4.381318 2.163204 5.886959 1.113128 2.829369 2.180631 3.359821 3.159528 4.073280 3.158789 4.797431 4.037913 4.777813 1.804911 0.000000 3.152336 2.769786 4.380919 3.507361 2.163207 5.884948 2.829355 1.113132 3.359781 2.180639 3.158493 3.159627 4.070346 4.037903 4.794337 4.775955 3.846795 2.723846 0.000000 2.838353 3.407782 4.122704 2.503802 2.124854 7.002219 3.430776 1.116209 3.864460 2.184563 3.578930 3.588708 4.810131 4.792553 5.777326 5.769789 4.236707 3.846796 1.804909 0.000000 4.926422 1.996368 5.033241 5.953527 3.431732 8.273805 2.208717 3.846386 1.103540 3.285181 5.479170 6.369753 5.557560 7.185929 6.465935 7.226500 2.633801 2.469630 4.119744 4.883591 0.000000 4.282958 2.083730 4.366028 5.033107 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2.557755 0.000000 2.904477 3.438144 4.344182 2.595216 2.116132 7.235965 3.411180 1.103955 3.870546 2.188895 3.751204 3.768718 4.965829 5.000053 5.953452 5.982308 4.221137 3.753442 1.815217 0.000000 4.996562 2.063167 5.135245 6.176483 3.398177 8.405190 2.193115 3.868974 1.102294 3.339019 5.576383 6.458672 5.630619 7.273768 6.550974 7.325082 2.579704 2.491120 4.089734 4.902477 0.000000 4.384304 2.126004 4.531444 5.269293 2.678771 9.038481 2.180432 3.299630 1.109551 2.687448 5.527473 6.410985 5.911511 7.495380 7.073743 7.801820 2.486332 3.097960 3.993493 4.083879 1.812382 0.000000 4.382606 2.126004 5.253232 4.534943 2.676020 9.069035 3.296896 2.180226 2.686404 1.109516 5.541129 5.932280 6.425378 7.100473 7.516930 7.828749 4.079712 3.992381 3.097583 2.487929 3.674179 2.481618 0.000000 4.997716 2.063263 6.174472 5.122921 3.397643 8.463373 3.869245 2.193391 3.338935 1.102285 5.602805 5.653387 6.501356 6.587910 7.327745 7.376480 4.902022 4.092195 2.491652 2.580046 4.116501 3.674424 1.812484 0.000000 2.945695 5.807697 4.410474 2.644820 3.857270 4.625700 4.795829 3.529905 5.963896 5.026211 2.174870 1.095066 3.452287 2.183131 3.933296 3.461333 5.329006 4.552871 3.133483 3.218833 6.760002 6.479518 5.600838 5.304285 0.000000 2.940507 5.830691 2.626423 4.404275 3.861909 4.626035 3.528153 4.830674 5.023559 5.990102 2.174248 3.451911 1.095083 3.932802 2.183436 3.461319 3.183422 3.160173 4.613367 5.361395 5.298822 5.580730 6.486491 6.801006 4.341967 0.000000 5.005268 7.318719 6.188135 5.081348 5.859691 2.688290 6.358979 5.483884 7.546513 6.842883 3.417272 2.169018 3.934634 1.096162 3.458916 2.190722 6.875848 5.715676 4.684370 5.434527 8.097663 8.296839 7.642431 6.951719 2.515707 5.028669 0.000000 5.002852 7.338105 5.066936 6.188629 5.863637 2.688659 5.462202 6.404748 6.824479 7.584056 3.417486 3.935126 2.169058 3.458994 1.096145 2.190843 5.377728 4.677186 5.786426 6.930536 6.918595 7.612596 8.317918 8.158565 5.029143 2.516332 4.366579 0.000000 6.651749 8.705840 7.464263 7.129175 7.492538 1.016140 7.572774 7.324699 8.787890 8.580710 4.800053 4.058054 4.557190 2.661117 3.373013 2.101135 7.939188 6.704836 6.414132 7.529016 9.076746 9.669864 9.475532 8.733947 4.786986 5.521383 2.468759 3.702205 0.000000 6.651074 8.713287 7.118850 7.470206 7.494224 1.016139 7.288726 7.617700 8.549849 8.826642 4.800141 4.557425 4.058003 3.372911 2.661175 2.101079 7.464049 6.376313 6.764306 8.004713 8.679722 9.443269 9.700588 9.141942 5.521155 4.787590 3.701820 2.469143 1.742596 0.000000 0.7378513 0.2828841 0.2576739 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8256 NPrTT= 41418 LenC2= 7469 LenP2D= 24127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.14D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1120.93567955655 -1120.91787467103 0.017804885515 -1121.30583376582 -0.387959094793 -1121.37541566348 -0.069581897659 -1121.45256227000 -0.077146606518 -1121.45695943158 -0.004397161582 -1121.45747831622 -0.000518884642 -1121.45765345197 -0.000175135748 -1121.45765684245 -0.000003390483 -1121.45746617078 0.000190671677 -1121.45746667229 -0.000000501510 -1121.45746663037 0.000000041916 -1121.45746678942 -0.000000159052 -1121.45746679567 -0.000000006247 -1121.45746679633 -0.000000000662 -1121.45746679639 -0.000000000060 -1121.45746679641 -0.000000000022 -1121.45746679639 0.000000000021 -1121.45746680 18 1.118628510835e+03 -5.253824445922e+03 1.704315718471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16843233e+00 1.97525809e+00 -1.24144482e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007183548 0.105916202 -0.004590389 0.003466775 0.019208465 -0.000719803 0.013397137 -0.078771170 0.159104045 0.019262310 -0.091862680 -0.151258759 0.038787609 0.039367627 -0.000948332 0.002589780 -0.006623476 0.000307219 -0.001632517 -0.008954960 0.011004436 -0.001267782 -0.009796579 -0.010230629 -0.001433803 0.002701446 0.004497697 -0.001275175 0.002320562 -0.004770811 -0.052648201 0.026340374 -0.002089250 0.010041374 -0.004099740 -0.015117834 0.009500554 -0.002790218 0.015681550 -0.002944324 0.001328676 0.005116395 -0.002784118 0.000909830 -0.005215798 -0.009884758 0.010724957 -0.000626936 0.000624587 0.003194136 -0.005982325 0.000138208 0.001194866 -0.001838212 0.000001370 0.001263925 0.001695371 0.000466102 0.003653832 0.005692999 -0.002112486 -0.005511045 0.005492796 -0.000005359 -0.005287616 0.003057093 0.000099428 -0.005512216 -0.002585954 -0.001908537 -0.005964783 -0.005100116 0.000055411 -0.001142608 0.001308793 0.000134052 -0.001265149 -0.001231240 -0.003043301 0.001606990 -0.005378030 -0.003233774 0.002054974 0.005106554 -0.003393208 0.002420721 -0.011058739 -0.003813807 0.003374656 0.010678207 0.159104045 0.030505114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.52685191978 -1121.52694598781 -0.000094068032 -1121.52688378151 0.000062206299 -1121.52695805566 -0.000074274144 -1121.52696100278 -0.000002947124 -1121.52708182592 -0.000120823137 -1121.52708205166 -0.000000225744 -1121.52708168801 0.000000363656 -1121.52708271088 -0.000001022870 -1121.52708275000 -0.000000039119 -1121.52708275439 -0.000000004395 -1121.52708275519 -0.000000000798 -1121.52708275525 -0.000000000056 -1121.52708275523 0.000000000012 -1121.52708275524 -0.000000000009 -1121.52708276 15 1.117032920398e+03 -5.162892554362e+03 1.660237644329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.288101 -18.768959 -18.756643 -18.756441 -14.035150 -14.032255 -9.981074 -9.951414 -9.951341 -9.948049 -9.937046 -9.936869 -9.935382 -9.935182 -9.927438 -9.927393 -7.879296 -5.899312 -5.896958 -5.896762 -0.965499 -0.943016 -0.872918 -0.869053 -0.841768 -0.793836 -0.712047 -0.703784 -0.703552 -0.648947 -0.605206 -0.598393 -0.585336 -0.556500 -0.518485 -0.502719 -0.499459 -0.485898 -0.446252 -0.433229 -0.426221 -0.424121 -0.417474 -0.416806 -0.401232 -0.395003 -0.385232 -0.381465 -0.368594 -0.366316 -0.363712 -0.329905 -0.329194 -0.323451 -0.305207 -0.271331 -0.251886 -0.249759 -0.234993 -0.233149 -0.231798 -0.218573 -0.205423 -0.198047 -0.079684 -0.065109 -0.061214 -0.009842 0.010855 0.021449 0.039269 0.053488 0.082083 0.082901 0.084782 0.092389 0.094372 0.108261 0.120297 0.120953 0.141138 0.143856 0.146007 0.147219 0.155160 0.159160 0.170275 0.178699 0.186461 0.196472 0.201462 0.204474 0.208443 0.213723 0.242795 0.258579 0.268814 0.280072 0.286819 0.308364 0.311477 0.319416 0.326201 0.327745 0.328589 0.339400 0.354500 0.356231 0.362720 0.365205 0.370476 0.377151 0.378873 0.393088 0.399486 0.406138 0.420713 0.434765 0.437322 0.447763 0.455985 0.471241 0.478872 0.490249 0.528591 0.530647 0.575228 0.593592 0.604306 0.604626 0.612844 0.633689 0.648529 0.664965 0.703765 0.706441 0.706651 0.743578 0.776529 0.777556 0.783035 0.786328 0.814710 0.834704 0.869525 0.885422 0.902814 0.903310 0.910957 0.936313 0.940240 0.953925 0.969336 0.971364 0.996507 1.020761 1.026468 1.051576 1.056708 1.102987 1.107379 1.117953 1.152954 1.175775 1.181327 1.192666 1.199279 1.215673 1.336241 1.361241 1.374588 1.456975 1.472075 1.505719 1.558353 1.699345 5.083179 5.120197 5.171918 7.425093 22.257474 22.450156 22.517010 22.533920 22.552442 22.589767 22.608051 22.642395 22.687956 22.753632 31.465535 31.476721 41.456062 41.458132 41.513507 191.671038 121.098148 29.118259 29.118849 29.118838 22.046835 22.048200 15.958076 15.958539 15.958707 15.953487 15.957046 15.957203 15.954730 15.955062 15.954678 15.955448 18.407152 17.468582 17.475520 17.477301 2.537919 2.406232 2.841010 1.851048 1.998947 1.606689 1.513696 1.615827 1.931188 2.135019 1.979153 1.584067 1.420485 1.875009 1.357129 1.260072 1.388318 1.504133 2.040929 1.227691 1.706299 1.105843 1.502376 1.315081 1.217283 1.617051 1.391341 2.404630 1.624717 1.216995 1.257035 1.322464 1.218228 1.513134 1.304847 2.141175 1.166244 2.121288 2.159450 2.269957 2.338332 2.045212 1.826409 1.715843 3.074997 2.262005 1.385154 2.554436 2.664099 2.791022 1.383960 2.117157 1.635983 1.188779 1.400711 1.389031 1.423249 1.389861 1.293256 1.399453 1.517393 1.424427 1.511620 1.275222 1.597155 1.656856 1.414406 1.286634 1.531985 1.652894 1.277280 1.378573 1.003163 1.105745 1.254925 1.202612 1.323697 1.392115 1.315779 1.836674 2.017476 1.572131 2.023251 1.746236 1.725036 1.868515 1.573066 1.383576 2.128639 1.787018 2.397124 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74105 1.22735 0.97822 1.00468 1.13753 0.59931 1.79671 1.79752 1.79632 0.20978 0.20956 0.20758 0.69157 0.69958 0.70834 0.49055 0.47951 0.23803 1.13242 0.85935 0.95021 0.90097 1.34802 1.11692 0.93636 0.49254 0.36224 0.14556 1.13286 0.85890 0.97937 1.01515 1.24680 1.14900 0.86741 0.50205 0.46354 0.32351 1.13286 0.85890 0.97936 1.01532 1.24446 1.12343 0.89521 0.50116 0.44889 0.33926 1.15980 0.83042 0.85235 0.87051 0.98298 0.99410 0.91449 0.37773 0.24911 0.05782 1.15902 0.83141 0.81160 0.75829 1.01807 1.15195 0.98651 0.27884 0.46513 0.22696 1.17431 0.81421 0.73548 0.62069 0.90639 0.88263 0.85252 0.12294 0.13316 0.11777 1.17431 0.81421 0.73554 0.62042 0.90472 0.90232 0.83448 0.12222 0.14857 0.10340 1.17442 0.81415 0.74556 0.61281 0.90221 0.89585 0.78354 0.11883 0.16191 0.09496 1.17442 0.81415 0.74562 0.61259 0.90354 0.87113 0.80685 0.11904 0.14824 0.10834 1.17438 0.81399 0.74069 0.59241 0.79917 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0.215056 0.214375 0.260193 0.223736 0.211765 0.211804 0.223879 0.278558 0.279417 0.231055 0.231134 0.315425 0.315457 0.00000 -2.20076078e+00 2.40983081e+00 -1.33952134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5938 6.1252 -0.3405 8.3021 -76.4855 -123.4281 -93.8158 -10.5589 0.5635 1.0877 21.4243 -25.5183 4.0940 -10.5589 0.5635 1.0877 -160.9322 45.7322 -6.6547 -50.3675 54.2446 -4.8847 -15.2696 35.7055 -0.4007 2.1325 -3277.4183 -1266.7126 -735.4186 -440.4714 -7.4982 -51.5321 8.5249 -19.7297 11.6935 -867.8941 -644.9487 -343.5576 1.0269 -4.7256 6.7098 0 -1121.5270828 4.595E-9 1.635E-4 15.9284571,-18.9722354,3.0437783,-7.8502692,0.4189478,0.8087122 C01 [X(C10H14N2O3S1)] -2.2007608 2.4098308 -0.1339521 @ 0.000143804 -0.000680540 0.000088627 -0.000071434 -0.000138496 0.000005890 -0.000012884 0.000089086 -0.000222802 -0.000019488 0.000076396 0.000166269 0.000245041 0.000702172 -0.000013107 0.000049098 0.000181197 -0.000004259 -0.000104579 -0.000355777 -0.000382282 -0.000124071 -0.000304150 0.000395762 0.000153640 0.000092048 0.000089639 0.000151018 0.000070608 -0.000098886 -0.000552053 0.000354421 -0.000021201 0.000156741 -0.000082737 0.000035978 0.000162465 -0.000075185 -0.000028022 -0.000055211 0.000059535 -0.000001335 -0.000054971 0.000064120 -0.000003640 -0.000015725 -0.000193554 0.000004993 0.000004830 0.000036490 0.000049093 0.000002753 0.000057370 0.000055199 0.000003056 0.000039979 -0.000059992 0.000005628 0.000022681 -0.000049376 -0.000013278 0.000038766 -0.000040395 -0.000009399 0.000004114 -0.000038058 -0.000010884 0.000004980 0.000034761 -0.000015094 0.000036631 0.000029668 -0.000008665 0.000002246 0.000006446 -0.000011287 0.000011391 -0.000000395 0.000009111 -0.000009279 0.000018582 0.000010628 -0.000002227 -0.000017045 -0.000010636 -0.000052200 0.000038092 -0.000008154 -0.000050086 -0.000038204 228.1835999999999 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5;s5;s2s7;s2s8;s1;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210794 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1835999999999 0 1 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5;s5;s2s7;s2s8;s1;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6707.inp" -scrdir="/scratch/" chk=000210794-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 000210794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000737 0.000167 0.043509 0.016410 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.510230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.0949265314 196 452 196 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5;s5;s2s7;s2s8;s1;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683399 0.000000 1.628484 5.423520 0.000000 1.628570 5.418204 2.873968 0.000000 1.895703 2.839652 2.786519 2.787032 0.000000 6.071302 8.224149 6.732456 6.740453 6.934202 0.000000 2.818820 2.485364 3.139841 4.111333 1.484776 6.897467 0.000000 2.820138 2.485250 4.112082 3.125598 1.484678 6.937668 2.468031 0.000000 4.165886 1.471008 4.487093 5.201932 2.423377 8.163812 1.546001 2.889198 0.000000 4.165983 1.471202 5.197926 4.480604 2.422356 8.197863 2.888597 1.545929 2.413148 0.000000 1.873823 5.297160 2.824464 2.828410 3.068416 4.197540 3.500532 3.524374 4.961082 4.977526 0.000000 2.836306 5.796528 4.087354 3.106116 3.849933 3.729218 4.488117 3.779157 5.792105 5.274430 1.408500 0.000000 2.833859 5.810202 3.094040 4.086877 3.853231 3.729042 3.761554 4.524338 5.261300 5.819177 1.408476 2.468421 0.000000 4.145789 6.693984 5.213887 4.490704 5.073310 2.446729 5.470961 4.920414 6.751251 6.323938 2.420862 1.405265 2.838565 0.000000 4.144252 6.706079 4.479107 5.216460 5.076010 2.446815 4.893746 5.512849 6.302689 6.784519 2.421119 2.839075 1.405213 2.464816 0.000000 4.682201 7.116066 5.391145 5.398588 5.602275 1.389109 5.655492 5.693230 6.988240 7.018764 2.808431 2.461792 2.461462 1.429672 1.429660 0.000000 2.903207 3.437707 2.611117 4.352132 2.116431 7.171486 1.104047 3.411346 2.188261 3.869246 3.714246 4.923438 3.723174 5.899291 4.943755 5.922323 0.000000 3.145524 2.759838 3.612801 4.500371 2.170821 6.023403 1.114126 2.748380 2.183416 3.307784 3.179599 4.071722 3.236668 4.827314 4.148698 4.870206 1.815371 0.000000 3.148560 2.758129 4.513631 3.588019 2.171517 6.072372 2.748521 1.114203 3.306881 2.182917 3.208764 3.243137 4.127889 4.169933 4.889076 4.917074 3.754399 2.557755 0.000000 2.904478 3.438144 4.344183 2.595216 2.116132 7.235965 3.411180 1.103956 3.870547 2.188895 3.751204 3.768717 4.965830 5.000052 5.953452 5.982308 4.221138 3.753443 1.815217 0.000000 4.996563 2.063167 5.135246 6.176484 3.398177 8.405190 2.193115 3.868973 1.102294 3.339019 5.576383 6.458672 5.630619 7.273767 6.550975 7.325082 2.579705 2.491120 4.089734 4.902478 0.000000 4.384305 2.126003 4.531445 5.269294 2.678771 9.038481 2.180432 3.299630 1.109550 2.687448 5.527473 6.410985 5.911511 7.495380 7.073743 7.801820 2.486333 3.097960 3.993493 4.083880 1.812381 0.000000 4.382605 2.126004 5.253232 4.534943 2.676020 9.069034 3.296896 2.180226 2.686404 1.109515 5.541129 5.932280 6.425378 7.100472 7.516929 7.828748 4.079713 3.992381 3.097583 2.487929 3.674178 2.481618 0.000000 4.997715 2.063262 6.174472 5.122921 3.397643 8.463372 3.869244 2.193391 3.338934 1.102285 5.602804 5.653386 6.501355 6.587909 7.327745 7.376479 4.902022 4.092195 2.491652 2.580045 4.116500 3.674423 1.812483 0.000000 2.945695 5.807697 4.410475 2.644820 3.857271 4.625700 4.795829 3.529905 5.963897 5.026212 2.174870 1.095066 3.452288 2.183131 3.933296 3.461333 5.329007 4.552871 3.133483 3.218833 6.760003 6.479519 5.600838 5.304285 0.000000 2.940507 5.830690 2.626422 4.404274 3.861909 4.626035 3.528153 4.830673 5.023559 5.990102 2.174249 3.451911 1.095083 3.932802 2.183436 3.461319 3.183422 3.160172 4.613367 5.361395 5.298822 5.580731 6.486490 6.801005 4.341967 0.000000 5.005269 7.318718 6.188135 5.081348 5.859692 2.688290 6.358979 5.483884 7.546513 6.842883 3.417271 2.169018 3.934634 1.096163 3.458916 2.190722 6.875848 5.715676 4.684370 5.434527 8.097663 8.296839 7.642431 6.951718 2.515707 5.028670 0.000000 5.002853 7.338104 5.066936 6.188629 5.863637 2.688659 5.462202 6.404747 6.824479 7.584056 3.417486 3.935127 2.169058 3.458993 1.096145 2.190843 5.377728 4.677186 5.786426 6.930536 6.918596 7.612597 8.317918 8.158565 5.029144 2.516333 4.366580 0.000000 6.651750 8.705839 7.464263 7.129175 7.492539 1.016140 7.572774 7.324699 8.787890 8.580710 4.800053 4.058055 4.557191 2.661117 3.373014 2.101135 7.939188 6.704836 6.414132 7.529016 9.076747 9.669865 9.475531 8.733946 4.786986 5.521384 2.468760 3.702206 0.000000 6.651075 8.713287 7.118850 7.470206 7.494225 1.016140 7.288727 7.617701 8.549849 8.826643 4.800141 4.557426 4.058004 3.372911 2.661175 2.101079 7.464050 6.376313 6.764306 8.004714 8.679723 9.443270 9.700588 9.141942 5.521155 4.787591 3.701821 2.469143 1.742597 0.000000 C10H14N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:14,15,12,13,7,8,9,10,16,11,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5;s5;s2s7;s2s8;s1;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7378513 0.2828842 0.2576739 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= 8256 NPrTT= 41418 LenC2= 7469 LenP2D= 24127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.14D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1120.95568028182 -1120.55942135504 0.396258926774 -1121.11066801140 -0.551246656358 -1121.22440766302 -0.113739651617 -1121.50673864005 -0.282330977035 -1121.51817363001 -0.011434989954 -1121.52579769661 -0.007624066600 -1121.52676693614 -0.000969239528 -1121.52694277426 -0.000175838124 -1121.52700031381 -0.000057539551 -1121.52700265375 -0.000002339935 -1121.52707084575 -0.000068192006 -1121.52707164297 -0.000000797215 -1121.52707138339 0.000000259582 -1121.52707173351 -0.000000350122 -1121.52707175730 -0.000000023790 -1121.52707175890 -0.000000001601 -1121.52707176006 -0.000000001167 -1121.52707176018 -0.000000000117 -1121.52707176019 -0.000000000006 -1121.52707176022 -0.000000000035 -1121.52707176 21 1.117032988336e+03 -5.162892763926e+03 1.660237777298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202001. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 4.42D+02 1.07D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 2.17D+02 4.15D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 5.69D-01 1.26D-01. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 5.09D-04 2.80D-03. 69 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 9.50D-08 3.01D-05. 8 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 1.17D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 2.34D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.993 -20.158 129.024 0.219 -0.014 150.181 359.435 -56.268 262.987 0.662 0.057 356.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772.100S 2017-11-20T16:51:02.000+01:00 -88.28810 -18.76895 -18.75664 -18.75644 -14.03515 -14.03225 -9.98107 -9.95141 -9.95134 -9.94805 -9.93705 -9.93687 -9.93538 -9.93518 -9.92744 -9.92739 -7.87929 -5.89931 -5.89696 -5.89676 -0.96550 -0.94301 -0.87292 -0.86905 -0.84177 -0.79384 -0.71205 -0.70378 -0.70355 -0.64895 -0.60521 -0.59839 -0.58534 -0.55650 -0.51848 -0.50272 -0.49946 -0.48590 -0.44625 -0.43323 -0.42622 -0.42412 -0.41747 -0.41680 -0.40123 -0.39500 -0.38523 -0.38146 -0.36859 -0.36632 -0.36371 -0.32990 -0.32919 -0.32345 -0.30521 -0.27133 -0.25189 -0.24976 -0.23499 -0.23315 -0.23179 -0.21857 -0.20542 -0.19805 -0.07968 -0.06511 -0.06121 -0.00984 0.01086 0.02146 0.03927 0.05349 0.08208 0.08290 0.08478 0.09239 0.09437 0.10826 0.12030 0.12095 0.14114 0.14386 0.14601 0.14722 0.15516 0.15916 0.17028 0.17870 0.18646 0.19647 0.20146 0.20448 0.20844 0.21373 0.24280 0.25858 0.26881 0.28007 0.28682 0.30837 0.31148 0.31941 0.32620 0.32775 0.32859 0.33940 0.35450 0.35624 0.36272 0.36520 0.37048 0.37715 0.37888 0.39309 0.39949 0.40614 0.42071 0.43477 0.43732 0.44776 0.45598 0.47124 0.47888 0.49025 0.52860 0.53065 0.57523 0.59360 0.60431 0.60462 0.61285 0.63369 0.64854 0.66496 0.70377 0.70644 0.70666 0.74359 0.77653 0.77755 0.78304 0.78633 0.81471 0.83471 0.86952 0.88542 0.90282 0.90331 0.91096 0.93632 0.94024 0.95393 0.96934 0.97137 0.99651 1.02077 1.02646 1.05158 1.05671 1.10299 1.10738 1.11796 1.15296 1.17578 1.18133 1.19267 1.19928 1.21568 1.33624 1.36125 1.37459 1.45698 1.47208 1.50573 1.55836 1.69935 5.08318 5.12020 5.17191 7.42509 22.25747 22.45016 22.51701 22.53392 22.55244 22.58977 22.60805 22.64240 22.68796 22.75363 31.46553 31.47673 41.45606 41.45814 41.51351 191.67104 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.986828 -0.244592 -0.538615 -0.538845 -0.289316 -0.687797 -0.360083 -0.360162 -0.304246 -0.303916 -0.130694 -0.204891 -0.203151 -0.402870 -0.403906 0.515506 0.258908 0.215058 0.214363 0.260190 0.223742 0.211764 0.211805 0.223873 0.278558 0.279414 0.231051 0.231139 0.315429 0.315458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C C C C C C C 0.986828 -0.244592 -0.538615 -0.538845 -0.289316 -0.056910 0.113883 0.114391 0.131260 0.131762 -0.130694 0.073667 0.076262 -0.171819 -0.172767 0.515506 0.00000 2.19207246e+00 -2.42144070e+00 -1.51961646e-02 2.12992882e+02 -2.01581224e+01 1.29024266e+02 2.19355708e-01 -1.44206973e-02 1.50181371e+02 -7.6466 0.0007 0.0008 0.0012 5.4697 9.4899 32.0862 33.1038 43.7211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8158 32.9587 43.6589 98.9885 121.3210 147.0092 160.4151 207.5092 228.0949 238.7456 280.6397 282.1916 303.0926 356.3620 390.4751 407.5714 409.6014 414.3788 422.3964 431.7979 438.4374 461.6159 501.2191 527.9479 597.1133 623.6529 634.4704 716.5137 793.5933 797.3194 811.0212 818.4731 834.0915 838.7519 849.9042 893.8204 950.6529 952.9190 964.6716 982.3808 987.0901 1021.5988 1030.0015 1046.5776 1050.2663 1064.2688 1105.2348 1129.6266 1138.5327 1182.4736 1182.9401 1237.9020 1260.2710 1271.6476 1298.5190 1316.4202 1321.0805 1335.2940 1344.7743 1362.5661 1397.2758 1432.5492 1442.4342 1451.2876 1452.5976 1464.2365 1488.9429 1582.8076 1613.8290 1648.5704 2920.2739 2923.0258 2976.6069 2978.6698 3065.9365 3067.5683 3088.0447 3090.4951 3131.3368 3133.2524 3157.9623 3161.0176 3561.7651 3700.5328 3.7452 4.5134 3.7361 5.4047 7.4898 4.7607 6.7364 6.3865 8.9822 2.2121 4.3938 4.2944 4.4305 4.4465 2.2660 1.6539 1.6259 2.6738 2.4823 3.2621 2.7541 3.0393 4.5709 3.4282 6.3394 6.9203 2.1238 2.9343 4.3993 8.0831 5.6622 1.2544 1.8808 4.1662 1.5562 2.3128 8.9268 1.3396 1.4003 4.8181 2.6695 1.4441 2.0695 4.6540 2.5406 1.9667 2.1044 1.2369 3.7745 1.0693 1.1150 1.3959 1.2732 1.2128 1.2977 1.2383 2.6156 1.2050 1.2554 1.2404 5.3272 3.7996 1.0795 1.0926 1.0801 1.0929 2.9512 7.3401 4.7696 1.2262 1.0676 1.0657 1.0641 1.0643 1.0927 1.0948 1.0993 1.1010 1.0890 1.0889 1.0952 1.0966 1.0453 1.1040 0.0022 0.0029 0.0042 0.0312 0.0650 0.0606 0.1021 0.1620 0.2753 0.0743 0.2039 0.2015 0.2398 0.3327 0.2036 0.1619 0.1607 0.2705 0.2609 0.3583 0.3119 0.3816 0.6766 0.5630 1.3317 1.5858 0.5037 0.8876 1.6324 3.0276 2.1943 0.4951 0.7709 1.7269 0.6623 1.0886 4.7532 0.7167 0.7677 2.7396 1.5325 0.8880 1.2936 3.0034 1.6511 1.3125 1.5146 0.9299 2.8827 0.8809 0.9192 1.2603 1.1914 1.1555 1.2892 1.2644 2.6896 1.2659 1.3376 1.3568 6.1279 4.5941 1.3233 1.3558 1.3428 1.3805 3.8549 10.8346 7.3189 1.9635 5.3642 5.3650 5.5551 5.5637 6.0519 6.0698 6.1761 6.1957 6.2910 6.2981 6.4351 6.4557 7.8129 8.9072 0.5180 0.7846 0.1764 1.4972 2.4593 7.2933 0.8813 4.1436 3.2222 1.7962 0.1890 5.8736 18.3658 1.2325 4.1522 0.4538 0.3565 0.0034 27.7555 152.6956 290.8042 0.8675 3.7194 45.2988 15.0056 0.5799 35.2638 0.6677 20.2334 32.6835 44.8141 0.1431 71.6687 69.9932 0.0256 0.1669 73.4682 1.8854 2.4767 5.0974 21.3652 1.9071 5.3100 49.7687 53.1312 2.3689 27.4545 14.2689 0.5267 5.0898 39.5351 43.8433 16.5684 23.7171 5.3039 0.3405 78.2988 1.3300 7.4133 6.1597 5.8829 1.3354 2.2475 25.9398 0.1615 25.2278 68.5963 6.4642 162.9879 267.7609 23.1636 54.0252 33.7802 100.5508 9.8287 13.2513 24.8939 24.3300 11.7826 14.0068 1.9315 12.4204 112.0886 25.6733 16 8 8 8 7 7 6 6 6 6 6 6 6 6 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