Gaussian 09 GINC-KIMIK2020 CBGUSER 000260460 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.20439999999985 0 1 AuxInfo=1/0/N:17,18,14,16,11,10,15,9,12,8,13,19,7,6,4,5,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:29SO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s8;s1;s8s10;;s12;s12;s7s12;s13;s14;s16s17;s4s5s13;s9;s10;s11;s6;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13879.inp" -scrdir="/scratch/" chk=000260460.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 000260460 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 6 6 6 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 9 10 19 29 19 7 8 23 15 9 11 20 11 21 22 13 14 15 16 19 17 24 25 18 26 18 27 28 1.4446 1.4451 1.7314 1.7926 1.385 0.9977 1.2112 1.3685 1.4016 1.0247 1.305 1.3489 1.507 1.0805 1.3324 1.0785 1.0826 1.4099 1.4056 1.4791 1.4098 1.4767 1.3954 1.0927 1.1051 1.3931 1.0962 1.3998 1.0916 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 19 7 7 8 6 6 6 9 1 1 8 1 1 11 8 8 10 13 13 14 12 12 16 12 12 17 7 7 12 13 13 18 14 14 18 16 16 17 4 4 5 1 1 1 1 1 1 4 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 18 18 18 19 19 19 3 9 10 9 10 10 29 8 23 23 15 9 11 11 8 20 20 11 21 21 10 22 22 14 15 15 16 19 19 17 24 24 12 25 25 18 26 26 18 27 27 17 28 28 5 13 13 118.9352 112.2114 108.8075 112.01 108.7492 92.872 111.3336 117.8933 122.3348 119.6004 118.978 129.3156 117.2731 113.4055 110.9381 123.0585 126.0033 110.2319 122.059 127.7091 112.5518 120.7599 126.6882 119.3876 121.0994 119.5044 119.4551 125.4389 115.0965 120.5466 119.448 120.002 117.955 126.9546 115.0835 120.6655 119.0343 120.3 120.1937 119.8343 119.9718 119.7504 120.0753 120.1738 117.7353 114.1184 128.1448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 9 9 29 29 8 23 7 7 23 23 6 6 6 6 11 11 6 6 9 9 1 1 21 21 14 14 15 15 13 13 15 15 13 13 14 14 12 12 19 19 12 12 16 16 12 12 24 24 13 13 26 26 14 14 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 19 19 7 7 8 8 8 8 15 15 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 8 20 8 20 8 20 11 21 11 21 11 21 5 13 15 15 9 11 9 11 12 25 1 20 1 20 10 22 10 22 8 22 8 22 16 19 16 19 17 24 17 24 7 25 7 25 18 26 18 26 4 5 4 5 18 27 18 27 17 28 17 28 16 28 16 28 -111.9047 67.9353 111.3146 -68.8454 -0.2413 179.5987 114.7824 -65.2212 -114.271 65.7254 0.1411 -179.8625 -1.2157 179.182 -179.0199 -3.8037 -1.6393 179.3061 -176.9909 3.9545 -179.8013 1.2081 -178.8083 1.3575 0.2761 -179.5581 179.0289 -0.9356 -0.1741 179.8614 -0.0121 179.9499 179.9918 -0.0462 0.0411 -178.7869 -178.8783 2.2937 -0.1483 179.182 178.7885 -1.8812 -138.2455 40.8638 42.8363 -138.0543 0.2377 -179.6027 179.1833 -0.6571 -4.7222 175.7254 176.4047 -3.1476 -0.0211 179.8394 -179.3476 0.5129 -0.408 179.8512 179.4303 -0.3104 0.299 -179.9605 -179.5613 0.1792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 7931 LenP2D= 25506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00472 0.01072 0.01166 0.01302 0.01680 0.01687 0.01709 0.01730 0.01750 0.01840 0.01862 0.01918 0.02000 0.02047 0.02076 0.02087 0.02120 0.02132 0.02147 0.02204 0.02845 0.04698 0.06104 0.09875 0.10716 0.10922 0.12422 0.14669 0.15310 0.15995 0.15999 0.16000 0.16001 0.16003 0.16008 0.16017 0.16118 0.20903 0.22000 0.22005 0.22453 0.22610 0.22869 0.23640 0.24503 0.24818 0.25009 0.25102 0.25306 0.26643 0.29065 0.31373 0.33048 0.34109 0.34486 0.34633 0.34714 0.34828 0.35509 0.35691 0.35941 0.36210 0.39466 0.41196 0.43603 0.43874 0.45286 0.45421 0.45695 0.46500 0.48095 0.48271 0.51630 0.52390 0.56908 0.59543 0.66099 0.79740 0.98247 0.99229 RFO step: Lambda=-2.48098349D-08. 1 2 0.00081624 0.00000043 0.00000024 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.08899 3.08891 3.53416 3.62863 2.66694 1.88189 2.37290 2.60213 2.62567 1.94851 2.50036 2.58643 2.82537 2.05108 2.55277 2.05795 2.07207 2.71957 2.69877 2.77955 2.69300 2.82251 2.65215 2.06653 2.07882 2.65355 2.06785 2.67842 2.06977 2.06848 2.06924 1.95606 1.92087 1.95559 1.92330 1.57655 1.87598 2.09469 2.10812 2.08038 2.03963 2.20830 2.04799 2.02689 1.90526 2.07564 2.30228 1.89315 2.06849 2.32154 2.02292 2.10975 2.15052 2.05922 2.15982 2.06414 2.08168 2.22174 1.97976 2.12684 2.05259 2.10375 2.09179 2.13679 2.05461 2.12220 2.05168 2.10930 2.09359 2.09144 2.09816 2.08284 2.09639 2.10396 2.08199 2.02285 2.17835 -1.95153 1.18979 1.95590 -1.18596 0.00090 -3.14096 1.98350 -1.15698 -1.98577 1.15693 -0.00118 3.14152 -0.00004 -3.14143 -3.13992 0.00323 0.00219 -3.13905 -3.14093 0.00101 -3.13960 0.00199 3.14148 0.00021 -0.00045 3.14146 3.14075 -0.00043 -0.00053 3.14148 0.00118 -3.14083 3.14144 -0.00058 -0.00065 3.14080 3.14147 -0.00026 0.00047 -3.14054 3.14156 0.00055 -3.13577 0.00582 0.00635 -3.13524 0.00047 -3.14113 -3.14100 0.00058 -0.00073 3.14107 3.14073 -0.00065 -0.00008 -3.14158 3.14092 -0.00058 -0.00007 3.14132 3.14153 -0.00026 -0.00012 -3.14152 3.14137 -0.00002 0.00005 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00003 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00003 -0.00008 -0.00010 0.00005 0.00001 0.00005 -0.00001 0.00003 -0.00001 0.00009 0.00001 -0.00001 0.00001 0.00000 -0.00013 0.00013 -0.00003 -0.00009 0.00012 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00005 -0.00004 0.00002 -0.00008 -0.00002 -0.00012 0.00003 0.00006 0.00010 0.00014 0.00001 0.00004 0.00006 -0.00006 0.00034 -0.00015 0.00027 0.00042 0.00076 0.00091 0.00004 0.00025 0.00018 0.00029 0.00003 0.00015 -0.00016 -0.00013 -0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00007 -0.00023 -0.00039 -0.00024 -0.00039 0.00021 0.00017 0.00022 0.00017 0.00078 0.00058 0.00077 0.00057 0.00010 0.00000 0.00023 0.00013 0.00025 0.00012 0.00010 -0.00002 -0.00005 0.00000 0.00000 0.00004 0.00006 0.00004 0.00017 0.00015 -0.00009 -0.00007 -0.00014 -0.00011 0.00007 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 -0.00005 0.00008 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00017 0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00007 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00009 0.00002 0.00008 0.00001 0.00000 -0.00007 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00009 0.00031 -0.00020 0.00017 0.00024 0.00067 0.00074 0.00012 0.00013 0.00009 0.00017 0.00002 0.00010 -0.00011 -0.00006 -0.00005 0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00011 0.00004 -0.00001 -0.00008 -0.00010 -0.00004 0.00001 0.00007 -0.00061 -0.00062 -0.00073 -0.00074 -0.00009 -0.00002 -0.00003 0.00004 0.00044 0.00052 0.00038 0.00045 0.00009 0.00006 0.00003 0.00000 0.00007 0.00008 0.00000 0.00000 -0.00007 -0.00007 -0.00004 -0.00005 0.00013 0.00011 -0.00008 0.00004 -0.00003 -0.00001 -0.00002 -0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00009 -0.00017 -0.00015 0.00012 0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00009 0.00003 -0.00003 -0.00001 0.00002 -0.00022 0.00020 -0.00002 -0.00015 0.00018 0.00000 -0.00005 0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00014 -0.00002 0.00009 -0.00007 -0.00002 -0.00019 0.00005 0.00010 0.00012 0.00017 -0.00002 0.00003 0.00007 0.00002 0.00066 -0.00035 0.00044 0.00066 0.00143 0.00165 0.00017 0.00038 0.00027 0.00047 0.00005 0.00025 -0.00027 -0.00018 -0.00008 0.00001 0.00005 -0.00004 0.00000 -0.00009 -0.00013 -0.00035 -0.00026 -0.00048 0.00011 0.00012 0.00023 0.00024 0.00017 -0.00004 0.00004 -0.00017 0.00001 -0.00002 0.00020 0.00017 0.00069 0.00064 0.00048 0.00043 0.00004 0.00006 0.00002 0.00004 0.00014 0.00012 0.00017 0.00015 -0.00016 -0.00014 -0.00018 -0.00016 3.08911 3.08903 3.53408 3.62867 2.66692 1.88189 2.37287 2.60207 2.62566 1.94851 2.50033 2.58641 2.82540 2.05107 2.55276 2.05794 2.07207 2.71959 2.69875 2.77957 2.69300 2.82255 2.65215 2.06653 2.07881 2.65356 2.06785 2.67841 2.06977 2.06848 2.06932 1.95615 1.92071 1.95544 1.92342 1.57656 1.87601 2.09466 2.10815 2.08038 2.03955 2.20834 2.04797 2.02688 1.90528 2.07542 2.30249 1.89313 2.06833 2.32172 2.02292 2.10970 2.15056 2.05922 2.15979 2.06418 2.08167 2.22178 1.97973 2.12686 2.05259 2.10374 2.09179 2.13679 2.05460 2.12221 2.05169 2.10928 2.09358 2.09143 2.09817 2.08283 2.09638 2.10398 2.08200 2.02284 2.17835 -1.95139 1.18977 1.95600 -1.18604 0.00088 -3.14115 1.98356 -1.15688 -1.98565 1.15710 -0.00120 3.14155 0.00003 -3.14140 -3.13926 0.00288 0.00263 -3.13839 -3.13950 0.00266 -3.13944 0.00237 -3.14143 0.00068 -0.00040 -3.14148 3.14048 -0.00061 -0.00060 3.14149 0.00123 -3.14087 3.14143 -0.00067 -0.00078 3.14045 3.14121 -0.00074 0.00058 -3.14042 -3.14139 0.00079 -3.13561 0.00578 0.00639 -3.13541 0.00048 -3.14116 -3.14080 0.00075 -0.00004 -3.14147 3.14121 -0.00022 -0.00005 -3.14153 3.14094 -0.00054 0.00006 3.14144 -3.14149 -0.00011 -0.00028 3.14153 3.14119 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.003750 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.802153e-08 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 5 6 6 6 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 9 10 19 29 19 7 8 23 15 9 11 20 11 21 22 13 14 15 16 19 17 24 25 18 26 18 27 28 1.6346 1.6346 1.8702 1.9202 1.4113 0.9959 1.2557 1.377 1.3894 1.0311 1.3231 1.3687 1.4951 1.0854 1.3509 1.089 1.0965 1.4391 1.4281 1.4709 1.4251 1.4936 1.4035 1.0936 1.1001 1.4042 1.0943 1.4174 1.0953 1.0946 -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|-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 2 2 2 3 3 9 19 7 7 8 6 6 6 9 1 1 8 1 1 11 8 8 10 13 13 14 12 12 16 12 12 17 7 7 12 13 13 18 14 14 18 16 16 17 4 4 5 1 1 1 1 1 1 4 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 18 18 18 19 19 19 3 9 10 9 10 10 29 8 23 23 15 9 11 11 8 20 20 11 21 21 10 22 22 14 15 15 16 19 19 17 24 24 12 25 25 18 26 26 18 27 27 17 28 28 5 13 13 118.5587 112.0737 110.0578 112.0471 110.1968 90.3299 107.4856 120.0166 120.7863 119.197 116.8624 126.5264 117.3415 116.1321 109.1636 118.9254 131.911 108.4697 118.5156 133.0146 115.9046 120.8799 123.2155 117.9847 123.7486 118.2667 119.2718 127.2963 113.4319 121.8588 117.605 120.5362 119.8507 122.4289 117.7204 121.5931 117.5527 120.8541 119.9538 119.8306 120.2156 119.3377 120.1141 120.5482 119.2893 115.9007 124.81 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 9 9 29 29 8 23 7 7 23 23 6 6 6 6 11 11 6 6 9 9 1 1 21 21 14 14 15 15 13 13 15 15 13 13 14 14 12 12 19 19 12 12 16 16 12 12 24 24 13 13 26 26 14 14 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 19 19 7 7 8 8 8 8 15 15 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 8 20 8 20 8 20 11 21 11 21 11 21 5 13 15 15 9 11 9 11 12 25 1 20 1 20 10 22 10 22 8 22 8 22 16 19 16 19 17 24 17 24 7 25 7 25 18 26 18 26 4 5 4 5 18 27 18 27 17 28 17 28 16 28 16 -111.8143 68.1701 112.065 -67.9507 0.0517 -179.9639 113.6463 -66.2899 -113.7765 66.2872 -0.0678 179.9959 -0.0021 -179.9905 -179.9039 0.1851 0.1255 -179.8546 -179.9621 0.0578 -179.886 0.1141 -180.0063 0.0121 -0.026 -180.0076 179.952 -0.0245 -0.0302 179.9934 0.0676 -179.9565 179.991 -0.0331 -0.0375 179.9546 179.993 -0.0149 0.0272 -179.9398 -180.0016 0.0314 -179.6667 0.3333 0.3639 -179.6361 0.0269 -179.9737 -179.9662 0.0332 -0.042 -180.0297 179.9505 -0.0372 -0.0048 -179.9995 179.9612 -0.0335 -0.0042 179.9844 -180.0035 -0.0149 -0.0071 180.0043 179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.20439999999985 AuxInfo=1/0/N:17,18,14,16,11,10,15,9,12,8,13,19,7,6,4,5,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:29SO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s8;s1;s8s10;;s12;s12;s7s12;s13;s14;s16s17;s4s5s13;s9;s10;s11;s6;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444587 0.000000 1.445096 2.489005 0.000000 7.859787 8.366067 8.848593 0.000000 9.628248 10.005614 10.601213 2.224118 0.000000 3.930954 4.812841 4.793747 4.185493 6.178542 0.000000 4.595229 5.379881 5.367957 3.627561 5.330278 1.368519 0.000000 2.546904 3.499748 3.492798 5.476165 7.404382 1.401618 2.373203 0.000000 1.731424 2.641154 2.638471 6.283241 7.993687 2.485959 2.901443 1.348931 0.000000 1.792616 2.640079 2.639523 7.605213 9.605113 3.634415 4.736715 2.363610 2.553886 0.000000 2.576977 3.501398 3.496990 6.395400 8.464062 2.484242 3.736750 1.507020 2.388678 1.332420 0.000000 6.829947 7.504885 7.497171 2.864245 3.696676 3.653966 2.387565 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74089 1.22759 0.97444 1.00703 1.15175 0.42880 1.80032 1.79991 1.80067 0.20805 0.20825 0.20742 0.75767 0.74933 0.75827 0.45755 0.43731 0.28265 1.13255 0.85905 0.95837 1.01762 1.22161 1.21521 0.96894 0.45773 0.46806 0.26311 1.13255 0.85906 0.95823 1.01753 1.17550 1.10522 1.12492 0.42408 0.37441 0.39207 1.13230 0.85943 0.94713 0.88310 1.20361 1.00840 1.25579 0.42730 0.24442 0.51251 1.13245 0.85922 0.97262 0.83869 1.11117 1.26636 1.03312 0.26848 0.40133 0.33460 1.15912 0.83111 0.82799 0.74430 0.94197 0.99600 1.16440 0.12364 0.21463 0.41228 1.15985 0.83017 0.90098 0.75338 0.90764 1.05033 0.92905 -0.04673 0.21052 0.26765 1.17440 0.81424 0.77219 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0.21990 0.51295 0.22237 0.50325 0.23314 0.50976 0.21519 0.51635 0.24087 0.51678 0.23836 0.46588 0.14508 5.0097 4.3959 -4.0862 7.8178 -151.7256 -97.7312 -127.1216 -30.3960 9.0072 -4.7165 -26.1994 27.7949 -1.5955 -30.3960 9.0072 -4.7165 237.5312 37.6321 -59.3346 66.3622 62.7912 -84.0913 66.3866 10.0471 -22.6196 -0.0327 -10346.2678 -1189.2205 -488.8495 -956.0676 380.8981 -33.9598 -12.9189 267.8354 -11.3780 -1759.1101 -1904.9664 -319.8007 -100.5033 47.3148 0.9521 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 0 268.20439999999985 AuxInfo=1/0/N:17,18,14,16,11,10,15,9,12,8,13,19,7,6,4,5,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:29SO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s8;s1;s8s10;;s12;s12;s7s12;s13;s14;s16s17;s4s5s13;s9;s10;s11;s6;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634622 0.000000 1.634583 2.810432 0.000000 8.561653 9.445816 9.454424 0.000000 10.438418 11.258477 11.265850 2.302692 0.000000 4.025668 5.027809 5.029463 4.551156 6.547820 0.000000 4.722914 5.619688 5.618767 4.063566 5.735868 1.376990 0.000000 2.655454 3.745474 3.747166 5.940451 7.915587 1.389443 2.396010 0.000000 1.870197 2.909864 2.909381 6.855587 8.629876 2.463247 2.894391 1.368677 0.000000 1.920187 2.917553 2.919971 8.070184 10.178118 3.662855 4.808282 2.413497 2.688142 0.000000 2.674976 3.746804 3.750009 6.744640 8.887438 2.464590 3.741331 1.495123 2.431308 1.350870 0.000000 7.037309 7.822171 7.819939 2.984705 3.773023 3.665971 2.418990 4.814750 5.169438 7.225780 6.118524 0.000000 8.439989 9.221089 9.222088 2.462542 2.439033 4.867130 3.751539 6.118023 6.578355 8.507152 7.328765 1.439134 0.000000 6.838450 7.519827 7.510694 4.405795 4.894684 4.184856 2.807953 5.034685 5.001640 7.404248 6.479669 1.428128 2.457532 0.000000 6.026776 6.901827 6.902283 2.806328 4.416712 2.300710 1.323132 3.579007 4.214084 5.948295 4.763093 1.470872 2.566423 2.488493 0.000000 9.437263 10.149560 10.148201 3.715702 2.790855 6.119158 4.889364 7.285373 7.568092 9.697003 8.580071 2.471337 1.425076 2.806115 3.847382 0.000000 8.040691 8.638656 8.628084 5.198984 5.071547 5.588121 4.211151 6.401363 6.251362 8.742134 7.861896 2.474897 2.845299 1.403458 3.794558 2.435354 0.000000 9.276841 9.906349 9.899939 4.924117 4.194183 6.429748 5.085648 7.418250 7.443926 9.812597 8.822956 2.864994 2.469674 2.442340 4.334263 1.404198 1.417358 0.000000 9.182867 10.014930 10.020904 1.411286 1.255683 5.306934 4.481708 6.668008 7.375213 8.950354 7.673496 2.628097 1.493607 3.883962 3.161501 2.440193 4.330010 3.764990 0.000000 2.576680 3.344204 3.342115 6.908767 8.458410 2.936955 2.846085 2.244091 1.085384 3.745342 3.492448 4.801446 6.240160 4.356908 4.130521 7.069796 5.490527 6.770018 7.222171 0.000000 2.621007 3.331061 3.333899 8.965548 11.125931 4.673463 5.869308 3.482873 3.741526 1.089020 2.240084 8.281479 9.537643 8.490814 6.972327 10.752285 9.830972 10.894622 9.913568 4.773428 0.000000 3.748713 4.739900 4.743830 6.432749 8.672268 2.711939 4.087194 2.262851 3.433301 2.156373 1.096494 6.313212 7.382690 6.894467 4.871668 8.715445 8.296991 9.124881 7.511331 4.450234 2.697151 0.000000 4.717765 5.720531 5.723344 4.131373 6.305084 1.031105 2.100647 2.095585 3.365702 3.949290 2.614400 3.988789 4.974553 4.788421 2.519883 6.330131 6.176610 6.845694 5.116385 3.947337 4.836257 2.420041 0.000000 5.870278 6.529256 6.515222 5.074822 5.869862 3.729365 2.416028 4.324924 4.079127 6.608301 5.812432 2.163972 3.439504 1.093563 2.651591 3.899611 2.173742 3.438061 4.778915 3.335706 7.696727 6.368247 4.515008 0.000000 6.548083 7.460950 7.464330 2.016141 4.031108 2.552912 2.126471 3.940585 4.844024 6.148907 4.857571 2.208825 2.791001 3.471298 1.100064 4.204299 4.675545 4.974819 2.819671 4.957208 7.097096 4.715083 2.303338 3.744776 0.000000 10.471992 11.191818 11.192594 3.962084 2.372856 7.021112 5.856182 8.244325 8.601839 10.645825 9.484888 3.449014 2.161224 3.900154 4.722052 1.094257 3.435874 2.178354 2.556717 8.140094 11.685600 9.539719 7.126598 4.993551 4.894768 0.000000 8.142490 8.648445 8.633325 6.276874 6.137546 6.193763 4.837008 6.823242 6.455688 9.064119 8.313800 3.461281 3.940551 2.167629 4.656017 3.430552 1.095276 2.184271 5.424632 5.566361 10.148416 8.862919 6.895205 2.503922 5.616890 4.347836 0.000000 10.218058 10.800547 10.793047 5.866066 4.813110 7.506677 6.152875 8.459325 8.411222 10.839771 9.881490 3.959577 3.458101 3.436931 5.428766 2.170767 2.187260 1.094593 4.610500 7.675660 11.925396 10.207720 7.939001 4.348036 6.055134 2.514587 2.524906 0.000000 9.352244 10.243665 10.254811 0.995855 2.329350 5.326693 4.981438 6.704880 7.703932 8.715474 7.370601 3.967289 3.292904 5.380642 3.764375 4.395562 6.103459 5.695786 1.956535 7.824798 9.552331 6.935656 4.771559 6.069852 2.875178 4.428043 7.191802 6.566286 0.000000 0.7948952 0.1210747 0.1079055 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 7809 LenP2D= 24998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 205 205 205 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1269.66739631972 -1269.32870531002 0.338691009696 -1269.97541750419 -0.646712194174 -1269.82032423687 0.155093267329 -1270.21117720740 -0.390852970537 -1270.24176427532 -0.030587067914 -1270.25105085670 -0.009286581385 -1270.25352523507 -0.002474378369 -1270.25373696321 -0.000211728143 -1270.25378483817 -0.000047874957 -1270.25378853953 -0.000003701361 -1270.25371929760 0.000069241933 -1270.25371886309 0.000000434506 -1270.25371959184 -0.000000728748 -1270.25371965091 -0.000000059068 -1270.25371967807 -0.000000027165 -1270.25371968253 -0.000000004457 -1270.25371968269 -0.000000000156 -1270.25371968263 0.000000000059 -1270.25371968266 -0.000000000035 -1270.25371968 20 1.267365399202e+03 -5.867882923181e+03 1.888043677212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97098267e+00 1.72946202e+00 -1.60761529e+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 29 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.081870475 0.086441480 -0.051265803 -0.047264625 0.004551670 0.193526654 -0.091288741 -0.135109464 -0.113644131 -0.023185195 0.016316598 -0.007369871 0.062763616 0.011911355 0.028699151 -0.018450000 -0.007392761 0.006522262 -0.001694680 -0.005761425 0.000372649 0.008697208 0.028837814 -0.015540142 0.057735423 -0.012475376 -0.002679643 -0.016712266 0.035773453 -0.013799885 0.024960966 -0.001846205 -0.002825573 -0.012996565 0.010924840 -0.004450913 0.011502468 0.000536122 0.001577233 -0.009142737 -0.005859880 -0.000613824 0.009646053 -0.001852452 -0.004823836 0.010953252 0.003773037 0.004073552 -0.002975393 -0.011484808 -0.002155295 0.009188374 -0.006521943 0.002333695 -0.037772999 -0.008487926 -0.017756563 -0.000961462 -0.004884565 0.002352017 -0.008555304 -0.000075394 0.001297679 -0.001010204 0.007802397 -0.003473162 0.000908147 0.003286633 -0.002206856 -0.001209863 0.001563939 -0.000727651 -0.009089490 -0.001429292 0.001927064 -0.001541022 0.001255872 -0.000103365 -0.000385189 -0.002443505 -0.000790159 0.002587055 -0.001999736 0.000438513 0.003422695 -0.005350478 0.001106203 0.193526654 0.035968481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1270.33942360958 -1270.33944252882 -0.000018919245 -1270.33944045484 0.000002073979 -1270.33944271813 -0.000002263287 -1270.33944273572 -0.000000017595 -1270.33944275118 -0.000000015457 -1270.33944275171 -0.000000000527 -1270.33944275180 -0.000000000087 -1270.33944275180 -0.000000000010 -1270.33944275 9 1.265354645751e+03 -5.772141088438e+03 1.841628879124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.293090 -18.833657 -18.783274 -18.758593 -18.758543 -14.104621 -14.074301 -10.059577 -10.004382 -9.973076 -9.967641 -9.965394 -9.958885 -9.956667 -9.943363 -9.936748 -9.934617 -9.933792 -9.931169 -7.885192 -5.904553 -5.903564 -5.902360 -1.037134 -0.981336 -0.964027 -0.953512 -0.867576 -0.846130 -0.812715 -0.786569 -0.726748 -0.715371 -0.705299 -0.664092 -0.632282 -0.617562 -0.584540 -0.564174 -0.553245 -0.544841 -0.519404 -0.506173 -0.496349 -0.455463 -0.447562 -0.435297 -0.426267 -0.425613 -0.421382 -0.418348 -0.416321 -0.408136 -0.402000 -0.397668 -0.396653 -0.368097 -0.360756 -0.339320 -0.336850 -0.331576 -0.298837 -0.290068 -0.268523 -0.259573 -0.255595 -0.254099 -0.243372 -0.234495 -0.233701 -0.229178 -0.207369 -0.132838 -0.110480 -0.090281 -0.068752 -0.039171 -0.027171 -0.017834 -0.000139 0.002715 0.019301 0.023122 0.051698 0.065982 0.074735 0.090905 0.093455 0.104405 0.113274 0.121541 0.124993 0.136157 0.150300 0.156987 0.166989 0.177810 0.182251 0.195383 0.210850 0.215125 0.229971 0.240242 0.246526 0.247360 0.258234 0.264433 0.273815 0.274687 0.275194 0.282263 0.302615 0.305817 0.313684 0.319890 0.324737 0.333345 0.341997 0.345312 0.353183 0.355279 0.357811 0.363346 0.377102 0.378032 0.387910 0.394835 0.395691 0.405833 0.408744 0.411907 0.415367 0.431517 0.438944 0.472628 0.489435 0.493263 0.503289 0.519777 0.527197 0.537940 0.568619 0.570044 0.578057 0.582085 0.600000 0.602556 0.618460 0.625250 0.637547 0.642625 0.654554 0.678594 0.687248 0.691017 0.695653 0.703023 0.738463 0.749721 0.763018 0.771241 0.774543 0.782329 0.796884 0.813448 0.841116 0.861851 0.874801 0.899552 0.908718 0.926930 0.946425 0.956994 0.973093 0.979988 0.988889 1.041923 1.053396 1.091035 1.097133 1.110486 1.132572 1.165341 1.210450 1.234552 1.279698 1.305112 1.314514 1.342164 1.397954 1.446107 1.456998 1.518133 1.583338 1.725663 5.049861 5.091949 5.126691 7.335296 22.242549 22.263642 22.461228 22.464352 22.541826 22.549319 22.588517 22.613148 22.647480 22.652366 22.683283 22.751835 31.425068 31.515825 41.397958 41.429910 41.443860 41.527822 191.568859 121.098172 29.116127 29.117012 29.119606 29.119619 22.045109 22.046358 15.956831 15.957076 15.955088 15.954052 15.952857 15.954695 15.954257 15.953392 15.955384 15.954178 15.955504 15.953940 18.405783 17.469719 17.472347 17.476017 2.501258 2.028947 2.569455 2.848671 2.863896 1.812307 1.562961 1.845678 1.650776 1.687492 1.754212 2.168209 1.919502 1.688293 1.496599 1.670759 1.725742 1.823706 1.416803 1.441073 1.423957 1.534774 1.453119 2.066383 1.831408 1.360131 1.686279 1.514230 1.939434 1.439729 1.358521 2.316892 1.539731 2.135823 1.229581 1.620320 1.321076 1.467269 2.209526 1.383975 1.891086 1.359699 1.322900 2.453148 2.215332 2.118423 2.027331 2.263035 1.774746 1.635364 1.812824 1.615644 3.337504 2.578942 1.712028 1.855403 2.355367 1.787421 1.629954 1.565681 2.957808 2.100627 1.266622 1.459855 1.875484 1.461402 1.340923 1.991028 1.690003 1.699447 1.827008 1.577826 1.294701 1.586953 1.156984 1.563033 1.175478 1.619316 1.281184 1.910380 1.625624 1.330951 1.472372 1.554555 1.316727 1.351492 1.379569 1.343948 2.039244 1.406754 1.553713 1.803507 1.538859 1.767857 1.416158 1.910216 1.937452 1.792555 1.480370 2.166761 1.870863 1.563702 2.134577 2.606830 1.487132 2.494255 1.544564 2.208672 2.332429 2.262890 2.264876 2.686105 2.496235 2.005550 2.307934 2.075474 2.529557 2.440416 2.179558 2.407190 2.037103 2.580343 2.633123 2.955533 2.648431 2.396868 2.309476 2.626110 2.249365 2.516737 2.509928 2.707111 2.638275 2.599327 2.405576 2.849105 2.639950 2.611536 2.612219 2.542679 2.946547 2.607191 2.734994 2.698954 2.769684 2.969378 2.849522 2.889645 3.016234 2.950092 2.957936 2.973749 3.019236 2.885377 2.874536 2.889199 2.751730 2.616890 2.600532 2.953129 2.663602 2.793678 2.781890 2.812915 4.932897 3.457981 3.354739 4.800429 3.013758 4.073175 4.815577 5.170715 13.877975 13.891217 13.804388 29.717883 57.413389 57.405439 57.403414 57.393872 57.405495 57.402485 57.402826 57.410228 57.392518 57.394059 57.397466 57.380702 80.092429 80.044465 105.859937 105.857667 105.852911 105.840831 495.325287 1.265354645751D+03 PT3228.800S 2018-02-19T16:41:07.000+01:00 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 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H 1.002076 -0.562257 -0.563565 -0.474010 -0.218032 -0.415440 0.037155 0.530478 -0.568442 -0.382542 -0.270739 0.308346 0.087098 -0.348028 -0.361803 -0.340931 -0.220855 -0.221002 0.134108 0.325923 0.295882 0.260198 0.286367 0.264674 0.263614 0.275045 0.242787 0.244857 0.389035 0.00000 -14.10462 -14.07430 -10.05958 -10.00438 -9.97308 -9.96764 -9.96539 -9.95888 -9.95667 -9.94336 -9.93675 -9.93462 -9.93379 -9.93117 -7.88519 -5.90455 -5.90356 -5.90236 -1.03713 -0.98134 -0.96403 -0.95351 -0.86758 -0.84613 -0.81271 -0.78657 -0.72675 -0.71537 -0.70530 -0.66409 -0.63228 -0.61756 -0.58454 -0.56417 -0.55325 -0.54484 -0.51940 -0.50617 -0.49635 -0.45546 -0.44756 -0.43530 -0.42627 -0.42561 -0.42138 -0.41835 -0.41632 -0.40814 -0.40200 -0.39767 -0.39665 -0.36810 -0.36076 -0.33932 -0.33685 -0.33158 -0.29884 -0.29007 -0.26852 -0.25957 -0.25560 -0.25410 -0.24337 -0.23450 -0.23370 -0.22918 -0.20737 -0.13284 -0.11048 -0.09028 -0.06875 -0.03917 -0.02717 -0.01783 -0.00014 0.00271 0.01930 0.02312 0.05170 0.06598 0.07474 0.09091 0.09345 0.10440 0.11327 0.12154 0.12499 0.13616 0.15030 0.15699 0.16699 0.17781 0.18225 0.19538 0.21085 0.21512 0.22997 0.24024 0.24653 0.24736 0.25823 0.26443 0.27382 0.27469 0.27519 0.28226 0.30262 0.30582 0.31368 0.31989 0.32474 0.33335 0.34200 0.34531 0.35318 0.35528 0.35781 0.36335 0.37710 0.37803 0.38791 0.39483 0.39569 0.40583 0.40874 0.41191 0.41537 0.43152 0.43894 0.47263 0.48943 0.49326 0.50329 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74102 1.22740 0.97727 1.00598 1.13689 0.61514 1.79756 1.79728 1.79688 0.20918 0.20949 0.20780 0.70667 0.70000 0.71186 0.49259 0.50822 0.30491 1.13290 0.85890 0.98103 1.01991 1.17970 1.18543 0.88237 0.48033 0.48932 0.32385 1.13290 0.85890 0.98105 1.01990 1.17735 1.15031 0.91984 0.47899 0.47005 0.34443 1.13236 0.85939 0.95033 0.89492 1.17838 0.99623 1.27309 0.42311 0.23674 0.52897 1.13254 0.85915 0.97616 0.85967 1.06484 1.28501 1.02347 0.23353 0.43446 0.37781 1.15914 0.83109 0.82920 0.74465 0.94333 0.95741 1.19627 0.11677 0.18205 0.45386 1.15987 0.83011 0.89811 0.78009 0.90801 1.09386 0.86822 -0.02979 0.21328 0.27258 1.17438 0.81426 0.77327 0.22182 0.83493 0.93435 0.81297 -0.08199 -0.22645 0.19838 1.17429 0.81421 0.73404 0.69662 0.77878 0.94702 0.89592 0.08317 0.12177 0.27374 1.17452 0.81404 0.76011 0.64794 0.96915 0.80005 0.78368 0.09981 0.06686 0.23757 1.17439 0.81415 0.75925 0.49960 0.91161 0.92876 0.77211 0.01850 0.12514 0.23922 1.17438 0.81384 0.75542 0.47357 0.90393 0.92014 0.76791 -0.18200 -0.15326 0.20486 1.17432 0.81391 0.74852 0.48806 0.92129 0.87789 0.81063 -0.16149 -0.03253 0.24624 1.17438 0.81399 0.75519 0.56083 0.96400 0.90562 0.74279 0.15765 0.04842 0.22198 1.17433 0.81404 0.76427 0.55766 0.86889 0.96592 0.77186 0.01932 0.23285 0.22675 1.17441 0.81400 0.75703 0.56274 0.95363 0.92209 0.72719 0.16800 0.03087 0.21599 1.17443 0.81410 0.75876 0.53516 0.91829 0.94945 0.73095 -0.03916 0.14595 0.23389 1.17441 0.81414 0.75713 0.53051 0.93057 0.92960 0.74630 0.05692 0.04817 0.23705 1.17465 0.81381 0.80563 0.25372 0.82738 0.87843 0.72837 0.08515 0.12265 0.17606 0.49801 0.19621 0.49999 0.21085 0.50668 0.23762 0.49150 0.22012 0.51171 0.21323 0.50488 0.20402 0.50924 0.21157 0.51442 0.24492 0.51425 0.24282 0.46836 0.14093 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 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H 0.853834 -0.533749 -0.533732 -0.473527 -0.246644 -0.413760 0.005647 0.544085 -0.519553 -0.353731 -0.242742 0.321203 0.113146 -0.344853 -0.395887 -0.325949 -0.221815 -0.224814 0.134156 0.305781 0.289167 0.255703 0.288380 0.275059 0.291104 0.279195 0.240661 0.242923 0.390713 0.00000 2.07764474e+00 2.13212794e+00 -1.63775327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2808 5.4193 -0.4163 7.5782 -162.2126 -96.1991 -129.7915 -35.4373 2.3198 -2.1430 -32.8115 33.2020 -0.3904 -35.4373 2.3198 -2.1430 281.0355 55.3856 7.5709 75.7461 103.1310 -3.0905 78.6233 21.3004 1.9171 1.3555 -12019.3863 -1252.7273 -283.7295 -1413.4684 111.1843 -188.3893 12.5198 36.5709 43.3827 -1915.6237 -2056.7466 -338.9400 -8.3225 7.1958 -75.0895 0 -1270.3394428 7.547E-9 1.311E-5 -24.3945825,24.6848672,-0.2902847,-26.3467394,1.7247313,-1.5932793 C01 [X(C12H10N2O4S1)] 2.0776447 2.1321279 -0.1637753 @ 0.000050391 0.000026998 -0.000013104 -0.000025658 -0.000003150 0.000042479 -0.000009393 -0.000015858 -0.000041783 -0.000000790 -0.000003765 0.000004472 -0.000000376 -0.000007178 0.000000726 0.000009665 -0.000020541 -0.000030098 -0.000006113 0.000011528 0.000001579 0.000023521 0.000007331 0.000017772 -0.000008639 0.000008631 -0.000018851 0.000009774 0.000021432 0.000007376 -0.000007349 0.000007955 -0.000003502 -0.000005169 -0.000014314 -0.000002969 -0.000007385 -0.000005342 0.000006044 0.000005887 0.000004252 0.000003598 -0.000014484 -0.000002631 -0.000017862 -0.000002069 -0.000001150 -0.000002108 -0.000006554 -0.000005974 -0.000004193 -0.000001058 -0.000008585 -0.000002742 0.000017288 0.000008334 0.000008491 -0.000016337 -0.000004123 0.000006875 -0.000005163 -0.000004721 0.000001707 0.000006152 0.000003933 0.000001809 0.000003392 0.000009045 0.000023597 -0.000003789 0.000000093 -0.000003078 -0.000002298 0.000001213 0.000014750 -0.000000379 -0.000005808 0.000000676 -0.000004982 -0.000002548 -0.000007759 -0.000001465 -0.000003726 0.000000933 0.000003382 -0.000001331 0.000005164 268.20439999999985 AuxInfo=1/0/N:17,18,14,16,11,10,15,9,12,8,13,19,7,6,4,5,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:29SO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s8;s1;s8s10;;s12;s12;s7s12;s13;s14;s16s17;s4s5s13;s9;s10;s11;s6;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000260460 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H10N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:17,18,14,16,11,10,15,9,12,8,13,19,7,6,4,5,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:29SO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s8;s1;s8s10;;s12;s12;s7s12;s13;s14;s16s17;s4s5s13;s9;s10;s11;s6;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14639.inp" -scrdir="/scratch/" chk=000260460-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 000260460 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000182 0.000038 0.027689 0.009945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.8181095328 218 508 218 72 72 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 29 29 29 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 0 268.20439999999985 AuxInfo=1/0/N:17,18,14,16,11,10,15,9,12,8,13,19,7,6,4,5,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:29SO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s8;s1;s8s10;;s12;s12;s7s12;s13;s14;s16s17;s4s5s13;s9;s10;s11;s6;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634622 0.000000 1.634583 2.810432 0.000000 8.561653 9.445816 9.454424 0.000000 10.438419 11.258477 11.265851 2.302692 0.000000 4.025668 5.027809 5.029464 4.551156 6.547820 0.000000 4.722914 5.619688 5.618767 4.063566 5.735869 1.376990 0.000000 2.655454 3.745474 3.747166 5.940451 7.915588 1.389444 2.396011 0.000000 1.870196 2.909864 2.909381 6.855587 8.629877 2.463248 2.894391 1.368677 0.000000 1.920187 2.917553 2.919971 8.070184 10.178118 3.662856 4.808281 2.413497 2.688141 0.000000 2.674975 3.746804 3.750008 6.744640 8.887439 2.464590 3.741331 1.495122 2.431307 1.350870 0.000000 7.037310 7.822172 7.819940 2.984705 3.773023 3.665971 2.418990 4.814751 5.169439 7.225780 6.118525 0.000000 8.439989 9.221089 9.222088 2.462542 2.439033 4.867130 3.751539 6.118024 6.578355 8.507152 7.328765 1.439133 0.000000 6.838451 7.519826 7.510695 4.405796 4.894684 4.184857 2.807953 5.034686 5.001641 7.404249 6.479669 1.428128 2.457533 0.000000 6.026776 6.901826 6.902283 2.806329 4.416713 2.300710 1.323132 3.579007 4.214084 5.948295 4.763092 1.470873 2.566424 2.488493 0.000000 9.437264 10.149560 10.148201 3.715702 2.790856 6.119158 4.889365 7.285374 7.568092 9.697004 8.580072 2.471337 1.425076 2.806116 3.847383 0.000000 8.040691 8.638656 8.628084 5.198984 5.071547 5.588121 4.211151 6.401363 6.251363 8.742134 7.861895 2.474897 2.845299 1.403458 3.794558 2.435354 0.000000 9.276842 9.906349 9.899939 4.924117 4.194183 6.429748 5.085648 7.418250 7.443926 9.812597 8.822956 2.864994 2.469674 2.442340 4.334263 1.404198 1.417358 0.000000 9.182867 10.014930 10.020904 1.411287 1.255683 5.306933 4.481708 6.668008 7.375213 8.950354 7.673496 2.628096 1.493607 3.883962 3.161501 2.440193 4.330010 3.764990 0.000000 2.576681 3.344204 3.342115 6.908767 8.458410 2.936955 2.846085 2.244091 1.085385 3.745342 3.492448 4.801446 6.240160 4.356908 4.130520 7.069796 5.490527 6.770018 7.222171 0.000000 2.621007 3.331061 3.333900 8.965548 11.125932 4.673463 5.869308 3.482873 3.741526 1.089021 2.240084 8.281480 9.537644 8.490814 6.972327 10.752286 9.830972 10.894622 9.913568 4.773429 0.000000 3.748712 4.739899 4.743829 6.432749 8.672269 2.711939 4.087194 2.262851 3.433300 2.156372 1.096494 6.313213 7.382690 6.894467 4.871668 8.715445 8.296991 9.124881 7.511331 4.450234 2.697150 0.000000 4.717765 5.720531 5.723344 4.131373 6.305085 1.031105 2.100647 2.095585 3.365702 3.949290 2.614400 3.988790 4.974554 4.788422 2.519883 6.330132 6.176611 6.845694 5.116385 3.947337 4.836257 2.420041 0.000000 5.870279 6.529256 6.515222 5.074822 5.869862 3.729365 2.416028 4.324924 4.079127 6.608301 5.812433 2.163972 3.439504 1.093563 2.651592 3.899611 2.173742 3.438061 4.778915 3.335706 7.696727 6.368247 4.515009 0.000000 6.548083 7.460950 7.464330 2.016141 4.031109 2.552912 2.126471 3.940586 4.844024 6.148907 4.857571 2.208824 2.791001 3.471298 1.100063 4.204300 4.675545 4.974818 2.819670 4.957208 7.097096 4.715083 2.303338 3.744776 0.000000 10.471993 11.191819 11.192594 3.962084 2.372857 7.021112 5.856182 8.244326 8.601840 10.645825 9.484888 3.449014 2.161224 3.900154 4.722053 1.094257 3.435874 2.178354 2.556717 8.140094 11.685601 9.539720 7.126599 4.993552 4.894768 0.000000 8.142491 8.648445 8.633326 6.276873 6.137546 6.193763 4.837008 6.823242 6.455689 9.064119 8.313800 3.461281 3.940551 2.167629 4.656017 3.430552 1.095276 2.184270 5.424631 5.566361 10.148416 8.862919 6.895206 2.503922 5.616889 4.347836 0.000000 10.218058 10.800546 10.793047 5.866066 4.813111 7.506677 6.152875 8.459325 8.411223 10.839770 9.881490 3.959576 3.458101 3.436931 5.428766 2.170767 2.187260 1.094593 4.610500 7.675660 11.925396 10.207720 7.939001 4.348035 6.055134 2.514587 2.524905 0.000000 9.352244 10.243665 10.254810 0.995854 2.329350 5.326692 4.981438 6.704879 7.703931 8.715473 7.370600 3.967288 3.292903 5.380642 3.764374 4.395562 6.103458 5.695785 1.956535 7.824797 9.552330 6.935656 4.771558 6.069852 2.875177 4.428043 7.191801 6.566285 0.000000 C12H10N2O4S 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 0 268.20439999999985 AuxInfo=1/0/N:17,18,14,16,11,10,15,9,12,8,13,19,7,6,4,5,2,3,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:29SO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s8;s1;s8s10;;s12;s12;s7s12;s13;s14;s16s17;s4s5s13;s9;s10;s11;s6;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7948953 0.1210747 0.1079055 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= 9591 NPrTT= 49256 LenC2= 7809 LenP2D= 24998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1269.70354675851 -1267.99084385098 1.712702907539 -1269.38962868788 -1.398784836904 -1269.67772797292 -0.288099285043 -1270.24077241385 -0.563044440923 -1270.32361251849 -0.082840104645 -1270.32949506959 -0.005882551104 -1270.33872269353 -0.009227623931 -1270.33942923349 -0.000706539965 -1270.33952209274 -0.000092859248 -1270.33956167059 -0.000039577849 -1270.33957480711 -0.000013136526 -1270.33948479286 0.000090014255 -1270.33948425241 0.000000540449 -1270.33948497339 -0.000000720978 -1270.33948506467 -0.000000091286 -1270.33948512133 -0.000000056656 -1270.33948513174 -0.000000010408 -1270.33948513211 -0.000000000370 -1270.33948513226 -0.000000000156 -1270.33948513230 -0.000000000034 -1270.33948513229 0.000000000009 -1270.33948513 22 1.265354287901e+03 -5.772140320702e+03 1.841628438137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184746. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.17D-14 1.11D-09 XBig12= 1.71D+03 3.26D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 4.12D+02 5.27D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 2.01D+00 2.69D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 3.41D-03 1.14D-02. 79 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 1.26D-06 1.61D-04. 22 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 1.29D-10 1.52D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 1.86D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 452 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.130 -2.879 202.905 -0.049 0.061 90.814 806.136 49.059 447.902 0.090 -0.103 214.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1745.900S 2018-02-19T16:48:38.000+01:00 -88.29309 -18.83366 -18.78328 -18.75859 -18.75854 -14.10462 -14.07430 -10.05958 -10.00438 -9.97308 -9.96765 -9.96540 -9.95890 -9.95668 -9.94336 -9.93676 -9.93463 -9.93380 -9.93118 -7.88519 -5.90456 -5.90357 -5.90236 -1.03714 -0.98134 -0.96403 -0.95351 -0.86758 -0.84613 -0.81273 -0.78657 -0.72675 -0.71537 -0.70530 -0.66409 -0.63228 -0.61757 -0.58454 -0.56418 -0.55325 -0.54484 -0.51941 -0.50618 -0.49636 -0.45547 -0.44757 -0.43530 -0.42627 -0.42562 -0.42138 -0.41835 -0.41632 -0.40814 -0.40200 -0.39767 -0.39666 -0.36810 -0.36077 -0.33932 -0.33686 -0.33158 -0.29884 -0.29007 -0.26853 -0.25957 -0.25560 -0.25410 -0.24337 -0.23450 -0.23370 -0.22918 -0.20737 -0.13284 -0.11048 -0.09029 -0.06875 -0.03917 -0.02718 -0.01784 -0.00014 0.00271 0.01930 0.02312 0.05170 0.06597 0.07473 0.09087 0.09345 0.10440 0.11327 0.12154 0.12498 0.13615 0.15029 0.15698 0.16697 0.17781 0.18223 0.19537 0.21083 0.21512 0.22991 0.24022 0.24652 0.24733 0.25823 0.26443 0.27378 0.27462 0.27513 0.28225 0.30261 0.30583 0.31365 0.31986 0.32473 0.33333 0.34199 0.34531 0.35318 0.35527 0.35779 0.36334 0.37700 0.37802 0.38790 0.39483 0.39568 0.40583 0.40873 0.41184 0.41537 0.43149 0.43894 0.47262 0.48943 0.49326 0.50329 0.51977 0.52719 0.53793 0.56862 0.57005 0.57805 0.58208 0.60000 0.60256 0.61848 0.62526 0.63756 0.64262 0.65458 0.67859 0.68725 0.69102 0.69566 0.70303 0.73847 0.74972 0.76302 0.77124 0.77454 0.78233 0.79689 0.81345 0.84111 0.86185 0.87478 0.89955 0.90870 0.92692 0.94642 0.95698 0.97309 0.97994 0.98889 1.04191 1.05336 1.09104 1.09713 1.11047 1.13254 1.16532 1.21046 1.23454 1.27969 1.30510 1.31451 1.34215 1.39793 1.44610 1.45701 1.51812 1.58334 1.72567 5.04985 5.09195 5.12670 7.33529 22.24254 22.26364 22.46122 22.46435 22.54182 22.54931 22.58850 22.61315 22.64747 22.65236 22.68327 22.75182 31.42507 31.51582 41.39796 41.42991 41.44386 41.52782 191.56886 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 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H 0.853824 -0.533753 -0.533725 -0.473533 -0.246632 -0.413743 0.005668 0.544149 -0.519549 -0.353774 -0.242778 0.321060 0.113076 -0.344826 -0.395875 -0.325865 -0.221807 -0.224805 0.134146 0.305772 0.289182 0.255725 0.288377 0.275066 0.291113 0.279174 0.240671 0.242938 0.390723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N C C C C C C C C C C C C 0.853824 -0.533753 -0.533725 -0.082810 -0.246632 -0.125366 0.005668 0.544149 -0.213777 -0.064593 0.012947 0.321060 0.113076 -0.069760 -0.104762 -0.046692 0.018865 0.018133 0.134146 0.00000 -2.18686182e+00 -2.02627139e+00 -2.66070857e-02 4.01130485e+02 -2.87856081e+00 2.02904938e+02 -4.90945671e-02 6.14519274e-02 9.08143268e+01 -0.0017 -0.0017 -0.0016 2.5057 6.6797 7.6697 18.9031 34.2279 44.3911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0387 34.2132 44.3646 45.0795 89.0523 117.3977 122.4234 139.7382 167.1100 204.4334 220.9144 262.6945 275.1141 287.3824 297.1483 336.3667 363.4810 379.2302 399.8813 425.0787 465.0942 478.5205 507.7063 520.8647 574.2610 579.1869 594.0254 598.0959 602.5175 631.2338 645.5629 655.0613 692.2471 739.0260 744.2486 764.3435 788.3315 794.1773 799.8935 861.9067 903.6338 912.9654 919.2968 928.7506 964.0933 998.9754 1000.5841 1014.5837 1037.9706 1058.2024 1068.2751 1098.5819 1124.6582 1166.7968 1179.5937 1215.2210 1236.7268 1283.1259 1294.8144 1307.7462 1342.3739 1395.0543 1436.1447 1472.8180 1526.5650 1541.0121 1564.6362 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