Gaussian 09 GINC-KIMIK2019 CBGUSER 000247032 EM64L-G09RevD.01 29-Jan-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 250.21229999999986 0 1 AuxInfo=1/0/N:16,18,15,13,11,9,10,7,8,12,14,17,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:31SOO1NNN2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s3s5s8;s10;s2s6s8;s11s13;s10;s1s5s6;s1;s4;s9;s11;s13;s15;s5;s16;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20804.inp" -scrdir="/scratch/" chk=000247032.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 000247032 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 15 16 16 16 18 18 18 17 18 14 28 12 7 8 19 12 17 24 14 17 9 11 12 14 10 20 13 16 15 21 15 22 23 25 26 27 29 30 31 1.7607 1.7958 1.3467 1.0186 1.2105 1.4388 1.4372 1.0297 1.4682 1.384 1.0271 1.3974 1.3328 1.4041 1.411 1.4475 1.3956 1.4026 1.0863 1.4034 1.4948 1.394 1.0859 1.3976 1.0859 1.0904 1.1004 1.0988 1.0976 1.0983 1.1013 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 14 7 7 8 12 12 17 14 4 4 9 4 4 12 7 7 10 9 9 13 7 7 15 3 3 5 10 10 15 2 2 6 11 11 13 10 10 10 25 25 26 1 1 5 1 1 1 29 29 30 1 2 4 4 4 5 5 5 6 7 7 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 16 16 16 17 17 17 18 18 18 18 18 18 18 28 8 19 19 17 24 24 17 9 11 11 12 14 14 10 20 20 13 16 16 15 21 21 5 8 8 15 22 22 6 8 8 13 23 23 25 26 27 26 27 27 5 6 6 29 30 31 30 31 31 104.3114 110.5644 117.3115 113.2258 110.7021 121.009 117.252 121.7383 116.9058 121.5996 117.724 120.3768 121.0783 118.5223 120.3565 119.6749 120.5683 119.7532 120.0392 119.5202 120.4382 119.1564 120.7778 120.0657 115.7954 130.3545 113.8376 119.8079 120.2596 119.9315 112.1605 124.3962 123.438 120.9409 119.4657 119.593 110.6544 111.865 112.7212 107.1369 107.0971 107.0674 116.3647 119.1964 124.4389 108.1921 112.0256 112.0114 108.9879 108.9449 106.6095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 28 28 8 8 19 19 7 7 19 19 17 17 24 24 12 12 24 24 17 17 14 14 4 4 11 11 4 4 9 9 4 4 14 14 4 4 12 12 7 7 20 20 9 9 16 16 9 9 9 13 13 13 7 7 21 21 10 10 22 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 17 17 18 18 18 14 14 7 7 7 7 8 8 8 8 12 12 12 12 17 17 17 17 14 14 17 17 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 5 6 29 30 31 6 8 9 11 9 11 12 14 12 14 3 8 3 8 1 6 1 6 2 8 1 5 10 20 10 20 15 21 15 21 3 5 3 5 2 6 2 6 13 16 13 16 15 22 15 22 25 26 27 25 26 27 13 23 13 23 11 23 11 23 179.8033 -0.1409 -179.4275 60.4138 -59.3309 179.2125 -1.5995 29.1133 -157.1528 159.9989 -26.2672 86.5379 -95.8377 -45.4998 132.1245 178.4136 -0.4379 -1.8969 179.2515 179.6592 -0.3999 -0.0161 179.9248 179.6942 0.4971 -179.6632 0.3974 172.9457 -7.7466 -0.6241 178.6836 -173.1018 6.9591 0.7121 -179.227 0.1919 178.835 -177.3891 1.254 1.8934 -179.0078 179.5355 -1.3657 0.1186 179.5516 -179.1948 0.2382 0.2931 179.9291 -179.1347 0.5014 -74.3983 44.9799 165.703 105.0323 -135.5894 -14.8664 -0.2977 179.9216 179.6419 -0.1388 -0.2022 179.5782 -179.8394 -0.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 48621 LenC2= 8391 LenP2D= 27078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.26D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00526 0.00698 0.00841 0.00896 0.01193 0.01336 0.01396 0.01552 0.01635 0.01783 0.01818 0.01951 0.02001 0.02047 0.02067 0.02082 0.02094 0.02137 0.02148 0.02184 0.02412 0.04020 0.05460 0.07161 0.07274 0.10057 0.10461 0.11859 0.15546 0.15917 0.15938 0.15996 0.15997 0.15998 0.16000 0.16002 0.16014 0.16021 0.16112 0.17037 0.20723 0.21978 0.22955 0.23243 0.23536 0.23779 0.24409 0.24740 0.24881 0.24980 0.25020 0.25125 0.25727 0.26136 0.28700 0.32965 0.33497 0.33535 0.33637 0.33817 0.33870 0.33945 0.34733 0.35013 0.35213 0.35292 0.35981 0.36458 0.37578 0.39346 0.40987 0.41389 0.42282 0.43239 0.43362 0.44354 0.44870 0.44971 0.45607 0.46248 0.47703 0.48711 0.54666 0.57228 0.58280 0.94125 RFO step: Lambda=-2.80890561D-07. 1 2 3 0.00121297 0.00000156 0.00000000 0.00000147 0.00000051 0.00000051 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 R32 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 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 3.44445 3.55275 2.61992 1.89250 2.40850 2.66359 2.65504 1.94139 2.68542 2.62174 1.93743 2.60893 2.49395 2.69472 2.69240 2.76582 2.66374 2.68570 2.07266 2.67365 2.87004 2.65608 2.07105 2.67839 2.07029 2.07082 2.09206 2.08815 2.08491 2.08018 2.07506 2.07522 1.72948 1.95476 2.23478 2.05969 1.96687 2.13735 2.02460 2.12123 2.07757 2.12810 2.07497 2.08009 1.98082 2.22096 2.07110 2.11081 2.08980 2.07468 2.07765 2.09216 2.11292 2.08879 2.08790 2.10630 2.11730 2.16559 1.99985 2.09643 2.09086 2.09577 1.97311 2.17322 2.13684 2.11196 2.08235 2.08875 1.93613 1.94710 1.94416 1.86967 1.87641 1.88709 2.02276 2.12358 2.13682 1.83769 1.90849 1.90798 1.94467 1.94472 1.91828 3.10287 -0.03098 -3.13593 1.05597 -1.04485 -2.91050 0.23536 -0.32089 2.82887 2.57987 -0.55355 2.67387 -0.62510 -0.23745 2.74676 3.09828 -0.01266 -0.03979 3.13246 3.11325 -0.03615 -0.03206 3.10172 -3.04905 0.08838 3.13315 -0.00018 3.12357 -0.15420 -0.02622 2.97920 -3.13080 -0.01045 0.01873 3.13909 -0.01756 3.09241 -3.01649 0.09348 0.02365 -3.11329 3.00069 -0.13625 0.00394 3.11351 -3.00263 0.10693 0.02578 -3.13276 -3.08339 0.04125 -1.29049 0.79252 2.90313 1.81842 -2.38176 -0.27115 0.01084 3.13566 -3.10929 0.01553 -0.03356 3.12487 3.12503 0.00028 -0.00007 0.00006 0.00000 0.00005 -0.00006 -0.00002 0.00014 0.00004 0.00004 0.00001 0.00000 0.00004 0.00004 -0.00002 0.00009 0.00003 0.00002 0.00007 0.00001 0.00000 0.00002 0.00000 0.00002 0.00006 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00010 -0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00003 0.00007 -0.00003 -0.00004 -0.00015 0.00012 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00046 -0.00002 0.00011 -0.00001 -0.00019 -0.00002 0.00008 -0.00002 0.00001 -0.00001 0.00005 0.00003 0.00007 0.00006 0.00005 0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00010 -0.00024 0.00008 0.00007 0.00007 -0.00002 -0.00004 0.00007 0.00010 0.00019 -0.00013 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00010 0.00003 -0.00003 0.00000 0.00004 0.00002 -0.00006 -0.00001 -0.00006 0.00004 -0.00002 0.00001 0.00001 0.00017 -0.00008 -0.00009 0.00001 -0.00002 0.00001 -0.00001 0.00007 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00013 -0.00020 -0.00017 0.00017 0.00018 0.00013 -0.00015 0.00007 0.00047 0.00045 0.00051 0.00078 0.00146 -0.00101 -0.00109 0.00020 0.00012 0.00088 0.00069 -0.00028 -0.00046 -0.00101 -0.00024 -0.00040 0.00037 0.00028 0.00007 -0.00037 -0.00058 0.00058 -0.00008 -0.00012 0.00010 -0.00017 -0.00064 -0.00010 -0.00056 0.00027 0.00009 0.00019 0.00001 0.00087 0.00008 0.00105 0.00026 -0.00064 0.00010 -0.00084 -0.00010 -0.00007 -0.00028 0.00038 0.00017 0.00014 0.00002 0.00036 0.00024 0.00004 0.00003 0.00008 -0.00018 -0.00019 -0.00014 -0.00013 -0.00006 0.00005 0.00012 -0.00004 -0.00010 0.00008 0.00002 -0.00018 0.00003 -0.00006 0.00022 -0.00006 -0.00013 0.00026 0.00001 0.00009 0.00005 0.00001 0.00005 0.00003 -0.00007 0.00016 0.00002 0.00001 0.00015 0.00008 -0.00003 0.00001 -0.00001 0.00004 0.00012 0.00003 0.00002 0.00004 0.00003 0.00004 0.00002 0.00000 0.00000 0.00006 0.00010 0.00007 0.00025 -0.00011 0.00008 -0.00010 0.00002 0.00006 -0.00010 0.00020 -0.00010 -0.00046 0.00029 0.00019 0.00004 -0.00004 0.00001 0.00003 -0.00007 0.00004 0.00009 -0.00010 0.00001 0.00023 -0.00009 -0.00015 -0.00004 0.00002 0.00003 0.00002 0.00012 -0.00014 -0.00003 0.00002 0.00000 -0.00005 0.00007 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00003 0.00005 0.00004 -0.00007 0.00034 -0.00005 0.00105 0.00099 0.00108 0.00295 0.00302 -0.00037 -0.00013 0.00081 0.00105 0.00042 0.00060 -0.00075 -0.00056 0.00008 0.00030 0.00045 0.00067 -0.00045 -0.00005 -0.00084 -0.00044 0.00030 0.00023 0.00020 -0.00023 0.00013 0.00029 -0.00011 0.00006 -0.00032 -0.00028 -0.00009 -0.00005 0.00014 -0.00008 -0.00005 -0.00026 -0.00021 -0.00013 -0.00007 0.00002 0.00018 0.00021 0.00002 0.00006 -0.00006 0.00018 -0.00009 0.00015 -0.00032 -0.00032 -0.00026 -0.00029 -0.00029 -0.00022 0.00022 -0.00002 0.00017 -0.00006 -0.00014 0.00009 -0.00038 -0.00015 -0.00028 0.00049 -0.00008 0.00034 -0.00007 -0.00031 0.00025 0.00009 0.00007 0.00006 0.00000 0.00010 0.00005 0.00000 0.00022 0.00008 0.00002 0.00017 0.00004 -0.00004 0.00002 -0.00005 0.00004 0.00014 0.00003 0.00002 0.00005 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00013 0.00015 0.00033 -0.00004 0.00005 -0.00015 0.00009 0.00016 0.00009 0.00006 -0.00016 -0.00047 0.00027 0.00020 0.00004 0.00001 -0.00008 0.00006 -0.00011 0.00004 0.00013 -0.00008 -0.00005 0.00023 -0.00014 -0.00011 -0.00006 0.00003 0.00003 0.00019 0.00003 -0.00023 -0.00002 0.00000 0.00001 -0.00006 0.00014 0.00003 -0.00004 -0.00007 -0.00001 0.00004 0.00003 -0.00008 -0.00014 -0.00018 -0.00021 0.00022 0.00022 0.00006 0.00020 0.00001 0.00152 0.00143 0.00160 0.00373 0.00449 -0.00138 -0.00122 0.00101 0.00117 0.00129 0.00129 -0.00103 -0.00103 -0.00093 0.00006 0.00006 0.00104 -0.00017 0.00002 -0.00121 -0.00102 0.00088 0.00014 0.00007 -0.00012 -0.00004 -0.00035 -0.00020 -0.00051 -0.00005 -0.00019 0.00010 -0.00003 0.00101 0.00001 0.00100 -0.00001 -0.00086 -0.00003 -0.00091 -0.00008 0.00011 -0.00007 0.00041 0.00023 0.00008 0.00020 0.00027 0.00039 -0.00029 -0.00029 -0.00018 -0.00047 -0.00047 -0.00037 0.00009 -0.00008 0.00023 0.00006 -0.00018 -0.00001 -0.00030 -0.00013 3.44416 3.55325 2.61984 1.89283 2.40843 2.66328 2.65529 1.94148 2.68549 2.62180 1.93744 2.60903 2.49401 2.69472 2.69262 2.76590 2.66376 2.68587 2.07270 2.67361 2.87006 2.65603 2.07109 2.67853 2.07031 2.07084 2.09211 2.08818 2.08495 2.08017 2.07504 2.07520 1.72945 1.95462 2.23493 2.06002 1.96683 2.13740 2.02446 2.12132 2.07772 2.12819 2.07503 2.07993 1.98035 2.22122 2.07130 2.11085 2.08980 2.07460 2.07772 2.09205 2.11296 2.08891 2.08782 2.10625 2.11753 2.16545 1.99974 2.09637 2.09089 2.09580 1.97330 2.17326 2.13662 2.11194 2.08236 2.08876 1.93607 1.94724 1.94419 1.86962 1.87634 1.88708 2.02280 2.12362 2.13674 1.83755 1.90832 1.90777 1.94489 1.94494 1.91834 3.10307 -0.03096 -3.13441 1.05740 -1.04325 -2.90677 0.23985 -0.32227 2.82766 2.58088 -0.55238 2.67516 -0.62381 -0.23848 2.74573 3.09735 -0.01261 -0.03973 3.13350 3.11308 -0.03614 -0.03327 3.10069 -3.04816 0.08852 3.13323 -0.00030 3.12353 -0.15454 -0.02642 2.97869 -3.13086 -0.01063 0.01884 3.13906 -0.01655 3.09242 -3.01549 0.09348 0.02280 -3.11332 2.99978 -0.13633 0.00405 3.11344 -3.00223 0.10716 0.02586 -3.13256 -3.08312 0.04164 -1.29078 0.79223 2.90295 1.81794 -2.38224 -0.27152 0.01093 3.13558 -3.10906 0.01559 -0.03374 3.12486 3.12473 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000032 0.006000 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.357252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 15 16 16 16 18 18 18 17 18 14 28 12 7 8 19 12 17 24 14 17 9 11 12 14 10 20 13 16 15 21 15 22 23 25 26 27 29 30 31 1.8227 1.88 1.3864 1.0015 1.2745 1.4095 1.405 1.0273 1.4211 1.3874 1.0252 1.3806 1.3197 1.426 1.4248 1.4636 1.4096 1.4212 1.0968 1.4148 1.5188 1.4055 1.096 1.4173 1.0955 1.0958 1.1071 1.105 1.1033 1.1008 1.0981 1.0982 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 14 7 7 8 12 12 17 14 4 4 9 4 4 12 7 7 10 9 9 13 7 7 15 3 3 5 10 10 15 2 2 6 11 11 13 10 10 10 25 25 26 1 1 5 1 1 1 29 29 30 1 2 4 4 4 5 5 5 6 7 7 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 16 16 16 17 17 17 18 18 18 18 18 18 18 28 8 19 19 17 24 24 17 9 11 11 12 14 14 10 20 20 13 16 16 15 21 21 5 8 8 15 22 22 6 8 8 13 23 23 25 26 27 26 27 27 5 6 6 29 30 31 30 31 31 99.0922 111.9992 128.0432 118.0116 112.6932 122.4611 116.0011 121.5374 119.0358 121.9311 118.8869 119.1803 113.4926 127.2514 118.6652 120.9407 119.7366 118.8707 119.0408 119.872 121.0612 119.6787 119.6278 120.6823 121.3126 124.0792 114.5829 120.1168 119.7974 120.0786 113.0511 124.5165 122.432 121.0063 119.3101 119.6767 110.9322 111.5607 111.3921 107.124 107.5102 108.122 115.8954 121.6724 122.4306 105.2919 109.3486 109.319 111.4213 111.4245 109.9093 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 18 18 17 17 17 28 28 8 8 19 19 7 7 19 19 17 17 24 24 12 12 24 24 17 17 14 14 4 4 11 11 4 4 9 9 4 4 14 14 4 4 12 12 7 7 20 20 9 9 16 16 9 9 9 13 13 13 7 7 21 21 10 10 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 17 17 18 18 18 14 14 7 7 7 7 8 8 8 8 12 12 12 12 17 17 17 17 14 14 17 17 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 5 6 29 30 31 6 8 9 11 9 11 12 14 12 14 3 8 3 8 1 6 1 6 2 8 1 5 10 20 10 20 15 21 15 21 3 5 3 5 2 6 2 6 13 16 13 16 15 22 15 22 25 26 27 25 26 27 13 23 13 23 11 23 11 177.7814 -1.7748 -179.6756 60.5026 -59.8654 -166.7595 13.485 -18.3857 162.0826 147.8155 -31.7162 153.2013 -35.8157 -13.6052 157.3778 177.5184 -0.7254 -2.2796 179.4767 178.3761 -2.0715 -1.837 177.7154 -174.6975 5.0638 179.5165 -0.0104 178.9675 -8.8348 -1.5021 170.6956 -179.3818 -0.5985 1.0734 179.8567 -1.0062 177.1822 -172.8322 5.3562 1.3551 -178.3783 171.9267 -7.8067 0.2258 178.3907 -172.0383 6.1267 1.4773 -179.4939 -176.6652 2.3637 -73.9396 45.4078 166.337 104.1875 -136.465 -15.5359 0.6213 179.6601 -178.149 0.8898 -1.9226 179.0421 179.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.21229999999986 AuxInfo=1/0/N:16,18,15,13,11,9,10,7,8,12,14,17,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:31SOO1NNN2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s3s5s8;s10;s2s6s8;s11s13;s10;s1s5s6;s1;s4;s9;s11;s13;s15;s5;s16;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.949184 0.000000 4.946611 4.821877 0.000000 5.964613 2.846998 2.989174 0.000000 2.679524 4.089973 2.273260 3.790573 0.000000 2.676868 2.277318 4.099613 3.746048 2.403799 0.000000 6.764739 3.561090 3.608290 1.438767 4.599149 4.595630 0.000000 4.529822 2.425898 2.414454 1.437222 2.443139 2.459684 2.456261 0.000000 6.534572 3.559863 4.175681 2.481690 4.699327 4.458448 1.404141 2.902368 0.000000 7.718805 4.771366 5.310985 3.753277 5.960272 5.747860 2.426694 4.297761 1.402573 0.000000 8.105709 4.782881 4.397285 2.439235 5.800441 5.964054 1.411010 3.703852 2.442609 2.812080 0.000000 4.072165 3.729775 1.210452 2.511725 1.468247 2.898555 3.327387 1.447517 3.721501 5.009282 4.418912 0.000000 8.912146 5.730774 5.875893 4.233310 6.926326 6.883557 2.800256 5.108836 2.430502 1.403375 2.429023 5.789574 0.000000 3.964962 1.346706 3.625532 2.434960 2.749875 1.397435 3.330976 1.395647 3.400218 4.755890 4.662856 2.466797 5.759625 0.000000 9.070295 5.725960 5.477430 3.714472 6.847444 6.963611 2.418840 4.861098 2.800262 2.423408 1.394006 5.534425 1.397648 5.711031 0.000000 7.914455 5.401023 6.263843 4.983237 6.545379 6.171255 3.793061 5.233452 2.503571 1.494835 4.306845 5.864496 2.515857 5.431405 3.796166 0.000000 1.760670 3.496498 3.537349 4.203962 1.384042 1.332782 5.046824 2.769723 4.951794 6.225988 6.377743 2.482962 7.340831 2.326965 7.394233 6.640118 0.000000 1.795782 4.844920 6.336070 6.646121 4.102325 2.912361 7.431385 5.297834 7.073898 8.211661 8.823057 5.286286 9.482086 4.297812 9.740606 8.261587 2.808544 0.000000 6.423120 3.665651 2.842112 1.029677 4.076440 4.398693 2.073340 2.042583 3.333431 4.493750 2.567488 2.699137 4.739236 3.178865 3.952367 5.816642 4.689767 7.240594 0.000000 5.617788 3.029213 4.091308 2.729781 4.081236 3.610691 2.168631 2.601397 1.086259 2.158551 3.429652 3.397548 3.412926 2.768212 3.886428 2.701983 4.128645 6.074356 3.690177 0.000000 8.508672 5.219806 4.490091 2.661206 6.099786 6.393349 2.176723 4.021194 3.429674 3.897911 1.085871 4.652934 3.410413 5.071191 2.153854 5.392647 6.762279 9.286097 2.368089 4.332692 0.000000 9.836575 6.701182 6.862195 5.318554 7.913493 7.863040 3.886153 6.173731 3.415923 2.164380 3.408955 6.815982 1.085909 6.780886 2.155735 2.730534 8.316719 10.375446 5.806165 4.311364 4.300822 0.000000 10.095888 6.700234 6.255885 4.586181 7.796861 7.993496 3.407693 5.814571 3.890670 3.409927 2.151209 6.435168 2.155845 6.714079 1.090419 4.669720 8.406486 10.798118 4.652005 4.976808 2.474420 2.477976 0.000000 2.796294 5.116079 2.471842 4.630852 1.027085 3.326174 5.370174 3.372366 5.470391 6.653066 6.484344 2.142827 7.579265 3.776928 7.495324 7.191863 2.113300 4.474514 4.794708 4.889526 6.743124 8.531576 8.404827 0.000000 7.618421 5.838167 6.058091 5.323548 6.292504 6.209208 4.205716 5.368739 2.915420 2.146119 4.799353 5.740816 3.146268 5.637882 4.361257 1.100398 6.472813 8.106096 6.119973 2.928605 5.862677 3.336892 5.227953 6.812141 0.000000 7.520487 4.901418 6.537956 5.086043 6.468004 5.722350 4.096371 5.181295 2.739237 2.159904 4.828500 5.944743 3.332385 5.091291 4.509284 1.098761 6.332343 7.647087 6.021944 2.596274 5.896619 3.628223 5.436981 7.187424 1.769371 0.000000 8.996808 6.326411 7.244953 5.868548 7.632473 7.234743 4.587276 6.252494 3.423576 2.169507 4.841418 6.907614 2.652658 6.460372 4.042560 1.097614 7.734931 9.295899 6.654671 3.757295 5.907012 2.419658 4.728911 8.266073 1.767995 1.766340 0.000000 5.837866 1.018612 4.878834 2.359228 4.616851 3.167490 2.961980 2.500937 3.172548 4.319903 4.021896 3.938021 5.094610 1.953172 4.962857 5.144203 4.270038 5.848221 3.164366 2.954261 4.419623 6.070733 5.880264 5.634221 5.715314 4.758565 5.989841 0.000000 2.379615 5.926966 7.233431 7.725475 4.965522 4.003720 8.500674 6.359484 8.106725 9.207029 9.894085 6.244754 10.499900 5.393280 10.795439 9.172491 3.766172 1.098285 8.298481 7.088663 10.360295 11.370101 11.857042 5.175799 8.956296 8.539341 10.191862 6.935018 0.000000 2.433335 4.507117 6.496589 6.501183 4.358805 2.844139 7.115306 5.226075 6.581939 7.614735 8.523967 5.394113 8.936569 4.128614 9.325515 7.520865 3.037070 1.101321 7.221559 5.535750 9.093007 9.772046 10.402694 4.850950 7.391639 6.824954 8.515939 5.508532 1.790599 0.000000 2.433374 4.496627 6.478667 6.488532 4.349306 2.830363 7.410535 5.220175 7.197955 8.404442 8.769538 5.384394 9.616172 4.116715 9.766269 8.584071 3.027580 1.101629 7.034352 6.260553 9.149011 10.550694 10.798974 4.843800 8.555920 7.945961 9.612734 5.494396 1.790371 1.766381 0.000000 0.7487526 0.1941532 0.1810177 -14.01480 -10.02478 -10.02048 -10.01957 -9.94997 -9.94498 -9.93194 -9.90942 -9.89944 -9.89634 -9.89393 -9.88908 -9.88487 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2.530121 0.000000 7.037992 2.906372 4.933740 2.479169 5.307728 4.484091 1.425986 3.053788 0.000000 8.326843 3.911175 6.292970 3.775640 6.718920 5.733265 2.477349 4.464441 1.421211 0.000000 8.337254 4.314502 4.912223 2.440683 6.112931 5.867032 1.424759 3.767008 2.458558 2.851649 0.000000 4.091030 3.775356 1.274525 2.399080 1.421064 2.859411 3.722454 1.463609 4.350278 5.767067 4.820977 0.000000 9.434533 4.863140 6.851418 4.250420 7.617835 6.799153 2.841226 5.244408 2.444134 1.414835 2.456991 6.511837 0.000000 4.036358 1.386402 3.657869 2.521612 2.734070 1.380585 3.201310 1.409590 3.248811 4.541040 4.494108 2.471515 5.505355 0.000000 9.432957 5.030765 6.253175 3.725212 7.350992 6.851759 2.447147 4.957438 2.816137 2.454180 1.405535 6.107756 1.417342 5.482527 0.000000 8.706129 4.507111 7.363359 5.023892 7.466896 6.221479 3.863086 5.436502 2.544914 1.518759 4.369725 6.712516 2.554553 5.245519 3.853077 0.000000 1.822722 3.530472 3.619519 4.180334 1.387367 1.319742 5.222249 2.779252 5.332804 6.672422 6.516791 2.461822 7.705968 2.327314 7.633171 7.223609 0.000000 1.880037 4.813164 6.432806 6.660300 4.130842 2.907101 7.439726 5.293708 7.193706 8.310881 8.759830 5.271770 9.487580 4.266983 9.683237 8.467331 2.817779 0.000000 6.392585 4.008218 2.278968 1.027338 3.833834 4.459706 2.098166 2.035466 3.338803 4.539992 2.666779 2.431899 4.812882 3.341748 4.046066 5.857631 4.624089 7.272948 0.000000 6.246174 2.617082 4.758189 2.731386 4.746744 3.810809 2.188143 2.800409 1.096804 2.174418 3.448635 4.007211 3.429682 2.777614 3.905974 2.733240 4.640254 6.372736 3.646970 0.000000 8.593376 4.913830 4.746939 2.662412 6.220151 6.267773 2.185157 4.036317 3.451811 3.947529 1.095952 4.869994 3.451869 4.930680 2.179150 5.465669 6.779569 9.160293 2.501655 4.355780 0.000000 10.422600 5.763229 7.936245 5.345777 8.684913 7.770723 3.936713 6.321628 3.439212 2.177728 3.445640 7.599021 1.095549 6.508701 2.183012 2.765518 8.723819 10.379215 5.891091 4.336717 4.352223 0.000000 10.423258 6.014664 7.010381 4.602529 8.270905 7.854892 3.438000 5.900156 3.911962 3.444158 2.164339 6.982745 2.178913 6.477087 1.095830 4.730591 8.612817 10.697276 4.764564 5.001104 2.501299 2.508972 0.000000 2.825710 5.133908 2.538740 4.476271 1.025246 3.297525 5.771329 3.349734 6.224794 7.638422 6.905438 2.085177 8.509044 3.758882 8.181895 8.391689 2.112794 4.523913 4.458061 5.664518 6.921746 9.582802 9.067606 0.000000 8.817406 5.110205 7.413044 5.337329 7.562259 6.519747 4.271902 5.702580 2.959466 2.175688 4.853532 6.831955 3.185040 5.627953 4.407976 1.107071 7.393305 8.690163 6.102765 2.927022 5.928508 3.377687 5.277379 8.420292 0.000000 8.091190 3.971733 7.405611 5.145054 7.163525 5.642086 4.164566 5.291938 2.779863 2.181999 4.895858 6.591143 3.373275 4.824606 4.573477 1.105003 6.726659 7.664893 6.079191 2.657886 5.971318 3.665825 5.507188 8.117025 1.779614 0.000000 9.731300 5.343285 8.355315 5.908753 8.517988 7.201912 4.648713 6.419493 3.456338 2.178587 4.892448 7.733087 2.674659 6.207520 4.086170 1.103287 8.253654 9.399827 6.709854 3.795022 5.969307 2.435662 4.776902 9.455126 1.782649 1.787926 0.000000 5.926371 1.001467 4.960294 2.663543 4.653366 3.173673 2.388713 2.582391 2.091675 3.012654 3.444272 4.027076 3.877110 1.991292 4.053394 3.789974 4.299813 5.787666 3.661833 2.127629 4.147528 4.788547 5.042134 5.669658 4.473537 3.432473 4.583926 0.000000 2.416171 5.895585 7.339455 7.736440 4.997858 3.999253 8.534774 6.358105 8.269972 9.367829 9.858438 6.231731 10.564784 5.364994 10.781327 9.457358 3.772605 1.100786 8.318281 7.422267 10.248634 11.442046 11.797236 5.232377 9.647976 8.621055 10.378184 6.873474 0.000000 2.471488 4.449663 6.519985 6.466630 4.319065 2.780189 7.083946 5.147265 6.645483 7.673071 8.445342 5.311946 8.924228 4.041288 9.260887 7.676322 2.981084 1.098075 7.176772 5.749213 8.963922 9.765524 10.308360 4.839177 7.849077 6.834001 8.599956 5.378092 1.816706 0.000000 2.471137 4.416179 6.482189 6.468840 4.293321 2.792778 7.225290 5.165836 7.061156 8.153259 8.465061 5.297773 9.243844 4.041141 9.381402 8.398218 2.974621 1.098157 7.099942 6.361015 8.823591 10.128449 10.352761 4.794581 8.756504 7.587360 9.276857 5.416796 1.816808 1.798050 0.000000 0.7756151 0.1890612 0.1608610 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 48621 LenC2= 8323 LenP2D= 26860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1176.38204278284 -1176.16668004774 0.215362735102 -1176.61789701913 -0.451216971395 -1176.67194496237 -0.054047943237 -1176.75823909510 -0.086294132726 -1176.76867030494 -0.010431209846 -1176.77051577661 -0.001845471664 -1176.77076290432 -0.000247127713 -1176.77078701879 -0.000024114467 -1176.77078911629 -0.000002097508 -1176.77087718916 -0.000088072871 -1176.77087722626 -0.000000037094 -1176.77087742265 -0.000000196388 -1176.77087765764 -0.000000234997 -1176.77087768868 -0.000000031034 -1176.77087769065 -0.000000001970 -1176.77087769078 -0.000000000135 -1176.77087769080 -0.000000000017 -1176.77087769082 -0.000000000019 -1176.77087769 19 1.172726813137e+03 -5.524802225435e+03 1.794076583125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06818773e-01 -5.08308910e-01 2.99317683e-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 31 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018330040 0.006477393 -0.034968491 -0.026864188 0.003381330 0.024555837 -0.040622608 0.052412104 -0.049418058 0.005479259 -0.000438707 -0.012777740 -0.001205893 -0.009729778 0.019352871 -0.008839955 0.006076753 -0.002823885 0.003650060 0.011756210 0.009285311 -0.000443552 -0.000374606 0.010176397 0.001302976 0.003147824 0.000630276 -0.002602593 -0.004877172 -0.000739156 0.001814367 0.000053096 0.000091662 0.041921655 -0.042301401 0.031333969 -0.003328753 -0.002845552 -0.000352132 0.025949629 -0.004482310 -0.020519357 -0.009467363 0.007862151 -0.001184424 0.000075705 -0.011493800 -0.002380200 -0.014221101 0.003593798 0.009584493 0.001190416 -0.016291789 0.031249857 -0.003624057 -0.000614685 0.003118167 0.005019303 -0.003339078 0.000574423 0.001531393 0.006845154 0.001846053 -0.005235034 -0.003926760 -0.000745401 -0.003211545 0.002384810 -0.000112724 -0.002567408 0.001235438 0.001081138 0.001805550 -0.002058603 -0.004033878 0.003391979 -0.001987558 0.002308666 -0.004273144 -0.000035532 0.000128371 0.014449398 -0.004224889 -0.006593739 0.001613327 0.001135012 -0.004257002 -0.000925993 0.000670197 -0.002453982 -0.000091872 0.001990951 -0.001957320 0.052412104 0.014295748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1176.79107032835 -1176.79108524457 -0.000014916220 -1176.79108377903 0.000001465535 -1176.79108569494 -0.000001915903 -1176.79108572023 -0.000000025295 -1176.79108573193 -0.000000011699 -1176.79108573322 -0.000000001290 -1176.79108573322 0.000000000002 -1176.79108573324 -0.000000000023 -1176.79108573326 -0.000000000020 -1176.79108573 10 1.172084068175e+03 -5.492480137419e+03 1.778123332866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.115970 -18.800419 -18.746399 -14.072395 -14.038627 -14.016431 -10.020925 -10.019362 -10.014323 -9.963946 -9.963599 -9.932907 -9.927303 -9.915632 -9.911637 -9.910864 -9.904802 -9.897548 -7.717317 -5.740852 -5.735174 -5.726561 -0.992006 -0.967067 -0.921120 -0.880232 -0.842403 -0.783883 -0.754246 -0.718510 -0.699910 -0.673806 -0.641156 -0.624353 -0.619438 -0.578221 -0.565016 -0.558147 -0.533377 -0.503014 -0.502160 -0.467423 -0.461794 -0.438765 -0.429409 -0.415006 -0.411637 -0.393998 -0.389107 -0.381364 -0.376747 -0.373948 -0.364869 -0.360493 -0.353519 -0.345119 -0.336752 -0.324768 -0.318531 -0.315037 -0.309943 -0.286054 -0.253711 -0.246174 -0.233994 -0.230659 -0.226132 -0.221263 -0.171327 -0.071517 -0.051879 -0.045746 -0.029784 -0.023926 0.007947 0.057942 0.063376 0.065919 0.078201 0.087518 0.094194 0.099470 0.111326 0.127090 0.132063 0.139422 0.147957 0.152618 0.156343 0.156653 0.161428 0.171534 0.177311 0.180094 0.190192 0.199062 0.202219 0.215770 0.232858 0.240949 0.245496 0.246386 0.253879 0.257411 0.263377 0.272331 0.278358 0.286338 0.299657 0.304120 0.314295 0.320914 0.327436 0.329546 0.338746 0.345218 0.355529 0.361572 0.368385 0.374597 0.385358 0.390424 0.395725 0.406187 0.412711 0.417051 0.419506 0.421171 0.447227 0.452796 0.465007 0.471441 0.476868 0.504140 0.512542 0.519990 0.521252 0.542642 0.545095 0.557648 0.576577 0.585051 0.607274 0.614030 0.618815 0.622772 0.658989 0.662275 0.677412 0.692485 0.702017 0.709673 0.738284 0.756249 0.786615 0.801672 0.811021 0.825529 0.835077 0.845530 0.879718 0.881435 0.893093 0.908860 0.916757 0.928525 0.938706 0.981050 0.987238 1.001136 1.019286 1.030389 1.050864 1.062396 1.070396 1.073558 1.076029 1.094959 1.106751 1.138579 1.147994 1.160834 1.200311 1.237404 1.271254 1.317074 1.348511 1.408797 1.464165 1.518772 1.683005 1.764136 5.098138 5.110349 5.175430 7.397757 22.302741 22.350914 22.416086 22.522968 22.538616 22.544239 22.549587 22.623002 22.647535 22.652962 22.686329 22.774403 31.437470 31.522158 31.536712 41.514137 41.565852 191.650878 121.096091 29.115690 29.117935 22.043901 22.045266 22.044684 15.957290 15.956260 15.957280 15.956771 15.954863 15.956197 15.956554 15.955895 15.954698 15.953507 15.955062 15.955875 18.392268 17.451871 17.460730 17.472908 2.431686 2.314156 2.199470 1.964443 2.201407 1.550027 1.907734 1.734726 1.633828 1.708194 1.598106 1.571586 1.867438 1.952180 1.589842 1.450041 1.585805 1.672970 1.720173 1.621931 1.309799 1.537227 1.223910 1.367161 1.484276 1.161385 1.153750 1.172951 1.501159 1.296312 1.942631 1.680905 1.348540 1.210421 1.713174 1.574727 1.798866 1.835089 1.396897 1.527326 1.987807 1.978211 1.904830 1.284753 2.203458 1.688521 1.770613 1.924525 1.477259 2.031708 1.688737 1.889218 2.587327 1.742674 1.758598 1.831768 1.892338 1.308133 1.184918 1.551408 1.257921 1.304509 1.544782 1.365849 1.595342 1.494748 1.197503 1.569829 1.203803 2.093632 1.360080 1.614006 1.825614 1.167382 1.436284 1.475531 1.276025 1.387680 1.379067 1.378123 1.451477 1.513466 1.342489 1.465709 1.925253 1.691988 1.480506 1.426081 1.930033 1.645488 1.706014 2.146804 1.833741 1.915427 2.234259 1.510566 1.891345 1.691032 1.959577 1.812498 2.011771 2.046942 2.096221 1.763531 2.320007 2.265636 2.371472 2.042719 1.905173 2.133582 1.927931 1.829718 2.759504 2.512766 2.838816 2.321152 2.165629 3.205676 2.630047 2.343571 2.530790 2.568416 2.993332 2.373965 2.301094 2.096457 2.300100 2.262807 2.492959 2.524224 2.373529 2.374477 2.604070 2.785462 2.811895 2.747554 2.603896 2.758491 2.802594 2.923139 2.861451 2.820786 2.799929 2.918424 2.770076 2.930442 2.786617 2.843201 2.787475 2.895477 2.915505 2.703401 2.607287 2.665436 2.747251 2.845500 2.791922 2.708225 2.718495 2.702776 2.666899 2.609185 2.686079 3.123050 3.238982 4.050060 2.947470 4.067632 5.095955 5.211454 13.840018 13.882235 13.886421 29.764522 57.407878 57.405334 57.403045 57.398543 57.394433 57.411691 57.406703 57.396285 57.389200 57.388212 57.398054 57.382335 80.075044 80.070829 80.070399 105.845492 105.842204 495.226303 1.172084068175D+03 PT3890.500S 2018-01-29T01:36:47.000+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 30 31 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.303389 -0.357772 -0.209166 -0.480971 -0.359579 0.035384 0.416410 -0.087325 -0.492521 0.494246 -0.463750 0.149156 -0.467847 0.111596 -0.187449 -0.829502 -0.248544 -0.846057 0.299549 0.257950 0.233183 0.239437 0.226313 0.341761 0.236443 0.228903 0.225965 0.394457 0.254208 0.290362 0.291771 0.00000 -14.01643 -10.02093 -10.01936 -10.01432 -9.96395 -9.96360 -9.93291 -9.92730 -9.91563 -9.91164 -9.91086 -9.90480 -9.89755 -7.71732 -5.74085 -5.73517 -5.72656 -0.99201 -0.96707 -0.92112 -0.88023 -0.84240 -0.78388 -0.75425 -0.71851 -0.69991 -0.67381 -0.64116 -0.62435 -0.61944 -0.57822 -0.56502 -0.55815 -0.53338 -0.50301 -0.50216 -0.46742 -0.46179 -0.43876 -0.42941 -0.41501 -0.41164 -0.39400 -0.38911 -0.38136 -0.37675 -0.37395 -0.36487 -0.36049 -0.35352 -0.34512 -0.33675 -0.32477 -0.31853 -0.31504 -0.30994 -0.28605 -0.25371 -0.24617 -0.23399 -0.23066 -0.22613 -0.22126 -0.17133 -0.07152 -0.05188 -0.04575 -0.02978 -0.02393 0.00795 0.05794 0.06338 0.06592 0.07820 0.08752 0.09419 0.09947 0.11133 0.12709 0.13206 0.13942 0.14796 0.15262 0.15634 0.15665 0.16143 0.17153 0.17731 0.18009 0.19019 0.19906 0.20222 0.21577 0.23286 0.24095 0.24550 0.24639 0.25388 0.25741 0.26338 0.27233 0.27836 0.28634 0.29966 0.30412 0.31429 0.32091 0.32744 0.32955 0.33875 0.34522 0.35553 0.36157 0.36838 0.37460 0.38536 0.39042 0.39573 0.40619 0.41271 0.41705 0.41951 0.42117 0.44723 0.45280 0.46501 0.47144 0.47687 0.50414 0.51254 0.51999 0.52125 0.54264 0.54510 0.55765 0.57658 0.58505 0.60727 0.61403 0.61881 0.62277 0.65899 0.66228 0.67741 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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 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 31 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 0.74105 1.22734 0.97787 1.00773 1.08751 0.82313 1.79273 1.79911 1.80351 0.21182 0.21064 0.21013 0.62620 0.71009 0.76410 0.44880 0.59480 0.73034 1.13231 0.85939 0.95177 0.89234 1.04704 1.23929 1.16840 0.21800 0.45707 0.40936 1.13252 0.85920 0.97024 0.86917 1.26773 1.03381 1.07417 0.44631 0.28085 0.35268 1.15903 0.83122 0.81070 0.76345 0.94264 1.01173 1.18352 0.10727 0.21864 0.44100 1.15918 0.83108 0.83298 0.72222 0.99764 1.03898 1.08097 0.15625 0.18864 0.32232 1.15959 0.83047 0.87579 0.70591 0.92613 1.05954 0.99535 -0.12324 0.28499 0.21446 1.17440 0.81407 0.76372 0.31550 0.84552 0.92059 0.80313 -0.04513 -0.15702 0.16073 1.17419 0.81424 0.74608 0.32587 0.83721 0.89382 0.90028 0.00724 0.11853 0.12637 1.17428 0.81400 0.73731 0.58371 0.92175 0.89857 0.82773 0.23213 0.14894 0.27528 1.17445 0.81400 0.76017 0.39396 0.90383 0.90384 0.75281 -0.21198 -0.14028 0.16825 1.17433 0.81411 0.74566 0.56755 0.90172 0.92863 0.79989 0.09773 0.18921 0.24305 1.17446 0.81401 0.78246 0.22183 0.84107 0.84754 0.82406 0.14584 0.09890 0.15871 1.17437 0.81410 0.74802 0.56184 0.91578 0.90845 0.79544 0.17414 0.10965 0.24990 1.17435 0.81416 0.77336 0.25558 0.84796 0.87104 0.81945 0.04768 0.18272 0.13713 1.17443 0.81412 0.75803 0.52029 0.92066 0.92320 0.75523 0.07691 0.00450 0.23470 1.17419 0.81431 0.72294 0.74035 0.93635 0.87017 0.92709 0.24718 0.15159 0.23605 1.17435 0.81441 0.76330 0.50436 0.89640 0.82749 0.83621 0.03603 0.18568 0.19985 1.17430 0.81430 0.73110 0.81474 0.96251 0.84412 0.88133 0.20322 0.18103 0.19474 0.48157 0.18048 0.51304 0.17201 0.51403 0.24305 0.51574 0.24800 0.51581 0.25743 0.48348 0.17030 0.50669 0.25481 0.50839 0.25839 0.51067 0.26366 0.46470 0.14681 0.50535 0.25064 0.50436 0.20555 0.50417 0.20417 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 31 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.233122 -0.374995 -0.286677 -0.469195 -0.330253 0.071021 0.404492 0.056172 -0.613704 0.480949 -0.461877 0.091119 -0.451676 0.076573 -0.182073 -0.820220 -0.238078 -0.801387 0.337952 0.314953 0.242924 0.236254 0.226756 0.346214 0.238508 0.233220 0.225662 0.388489 0.244003 0.290094 0.291657 0.00000 -1.05323448e-01 -7.24588658e-01 1.90815071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2677 -1.8417 0.4850 1.9232 -90.8784 -110.9224 -121.0564 -3.9492 -1.6020 5.7899 16.7407 -3.3033 -13.4374 -3.9492 -1.6020 5.7899 -83.5498 16.2634 47.6776 -50.2765 -16.7865 34.9277 -28.4784 5.3466 30.7194 -9.5898 -6332.2120 -1459.2213 -537.5726 -119.9947 174.9618 -27.9603 229.7496 202.9053 202.4856 -1209.1536 -1259.7899 -373.6339 -11.8542 88.2242 22.9920 0 -1176.7910857 4.327E-9 5.255E-5 12.4462686,-2.4559257,-9.9903429,-2.9361365,-1.1910344,4.3046323 C01 [X(C12H13N3O2S1)] -0.1053234 -0.7245887 0.1908151 @ -0.000067758 0.000058117 -0.000044343 0.000080826 0.000028693 0.000082274 -0.000018870 -0.000025311 0.000081580 -0.000157631 0.000005782 -0.000069873 0.000013429 -0.000061962 0.000030825 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AuxInfo=1/0/N:16,18,15,13,11,9,10,7,8,12,14,17,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:31SOO1NNN2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s3s5s8;s10;s2s6s8;s11s13;s10;s1s5s6;s1;s4;s9;s11;s13;s15;s5;s16;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247032 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.21229999999986 0 1 AuxInfo=1/0/N:16,18,15,13,11,9,10,7,8,12,14,17,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:31SOO1NNN2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s3s5s8;s10;s2s6s8;s11s13;s10;s1s5s6;s1;s4;s9;s11;s13;s15;s5;s16;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21647.inp" -scrdir="/scratch/" chk=000247032-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 000247032 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000226 0.000056 0.074875 0.018911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.084930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.4816590398 214 496 214 69 69 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 31 31 31 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 0 250.21229999999986 AuxInfo=1/0/N:16,18,15,13,11,9,10,7,8,12,14,17,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:31SOO1NNN2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s3s5s8;s10;s2s6s8;s11s13;s10;s1s5s6;s1;s4;s9;s11;s13;s15;s5;s16;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052406 0.000000 5.072147 4.872971 0.000000 5.998647 3.045855 2.747807 0.000000 2.730548 4.110965 2.350831 3.673406 0.000000 2.755020 2.308034 4.131700 3.770481 2.372830 0.000000 7.030305 3.163638 4.071560 1.409513 4.917234 4.554868 0.000000 4.599655 2.474629 2.420141 1.404986 2.427361 2.445465 2.530121 0.000000 7.037992 2.906372 4.933741 2.479170 5.307728 4.484091 1.425986 3.053788 0.000000 8.326843 3.911175 6.292970 3.775641 6.718920 5.733264 2.477349 4.464441 1.421210 0.000000 8.337254 4.314502 4.912223 2.440683 6.112931 5.867032 1.424758 3.767007 2.458558 2.851649 0.000000 4.091030 3.775356 1.274525 2.399080 1.421064 2.859411 3.722453 1.463609 4.350279 5.767067 4.820976 0.000000 9.434533 4.863140 6.851418 4.250420 7.617835 6.799153 2.841227 5.244408 2.444134 1.414835 2.456991 6.511837 0.000000 4.036358 1.386402 3.657869 2.521613 2.734071 1.380585 3.201310 1.409591 3.248811 4.541040 4.494108 2.471516 5.505355 0.000000 9.432957 5.030765 6.253176 3.725213 7.350992 6.851759 2.447147 4.957438 2.816137 2.454180 1.405535 6.107756 1.417342 5.482527 0.000000 8.706129 4.507111 7.363359 5.023893 7.466896 6.221479 3.863086 5.436502 2.544913 1.518759 4.369725 6.712516 2.554553 5.245519 3.853077 0.000000 1.822722 3.530473 3.619519 4.180334 1.387367 1.319742 5.222249 2.779253 5.332805 6.672423 6.516791 2.461822 7.705968 2.327314 7.633171 7.223609 0.000000 1.880037 4.813164 6.432805 6.660299 4.130841 2.907100 7.439725 5.293708 7.193706 8.310880 8.759829 5.271769 9.487579 4.266982 9.683237 8.467331 2.817778 0.000000 6.392584 4.008217 2.278968 1.027338 3.833834 4.459706 2.098166 2.035466 3.338804 4.539992 2.666779 2.431899 4.812883 3.341749 4.046067 5.857631 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9.582802 9.067605 0.000000 8.817406 5.110205 7.413044 5.337330 7.562259 6.519747 4.271902 5.702580 2.959466 2.175689 4.853532 6.831955 3.185040 5.627953 4.407976 1.107071 7.393306 8.690163 6.102765 2.927022 5.928508 3.377687 5.277378 8.420292 0.000000 8.091191 3.971733 7.405611 5.145054 7.163525 5.642086 4.164566 5.291938 2.779863 2.181998 4.895857 6.591143 3.373275 4.824606 4.573477 1.105003 6.726659 7.664893 6.079190 2.657885 5.971318 3.665825 5.507188 8.117025 1.779614 0.000000 9.731300 5.343285 8.355315 5.908753 8.517988 7.201911 4.648712 6.419492 3.456337 2.178586 4.892448 7.733086 2.674659 6.207520 4.086169 1.103287 8.253654 9.399826 6.709854 3.795021 5.969307 2.435662 4.776901 9.455126 1.782649 1.787925 0.000000 5.926371 1.001467 4.960294 2.663543 4.653366 3.173673 2.388713 2.582390 2.091676 3.012655 3.444271 4.027075 3.877109 1.991293 4.053394 3.789975 4.299814 5.787666 3.661832 2.127629 4.147527 4.788547 5.042133 5.669659 4.473537 3.432473 4.583926 0.000000 2.416171 5.895585 7.339454 7.736440 4.997857 3.999253 8.534774 6.358105 8.269972 9.367829 9.858438 6.231731 10.564784 5.364993 10.781326 9.457358 3.772604 1.100787 8.318281 7.422266 10.248633 11.442046 11.797235 5.232377 9.647976 8.621055 10.378184 6.873474 0.000000 2.471489 4.449664 6.519986 6.466630 4.319066 2.780190 7.083946 5.147266 6.645484 7.673072 8.445342 5.311947 8.924229 4.041289 9.260887 7.676323 2.981085 1.098075 7.176772 5.749213 8.963922 9.765524 10.308360 4.839177 7.849077 6.834002 8.599956 5.378093 1.816706 0.000000 2.471138 4.416179 6.482189 6.468840 4.293321 2.792778 7.225289 5.165836 7.061155 8.153259 8.465060 5.297773 9.243844 4.041140 9.381402 8.398218 2.974620 1.098157 7.099941 6.361014 8.823591 10.128449 10.352760 4.794581 8.756504 7.587360 9.276856 5.416796 1.816808 1.798050 0.000000 C12H13N3O2S 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 0 250.21229999999986 AuxInfo=1/0/N:16,18,15,13,11,9,10,7,8,12,14,17,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:31SOO1NNN2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s9;s7;s3s5s8;s10;s2s6s8;s11s13;s10;s1s5s6;s1;s4;s9;s11;s13;s15;s5;s16;s16;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7756151 0.1890612 0.1608610 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= 48621 LenC2= 8323 LenP2D= 26860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1176.40450378397 -1175.77318910697 0.631314677004 -1176.39969668333 -0.626507576360 -1176.71666501681 -0.316968333479 -1176.73720403637 -0.020539019560 -1176.78911965443 -0.051915618068 -1176.79068423045 -0.001564576020 -1176.79088060958 -0.000196379128 -1176.79096265576 -0.000082046178 -1176.79096790148 -0.000005245724 -1176.79106342641 -0.000095524921 -1176.79106334316 0.000000083242 -1176.79106375943 -0.000000416268 -1176.79106396816 -0.000000208730 -1176.79106405110 -0.000000082937 -1176.79106405571 -0.000000004609 -1176.79106405588 -0.000000000173 -1176.79106405590 -0.000000000025 -1176.79106405592 -0.000000000011 -1176.79106406 19 1.172084191757e+03 -5.492480323670e+03 1.778123408817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604934. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 8.07D+02 2.00D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 2.40D+02 2.04D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 9.84D-01 1.57D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 5.13D-04 2.18D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 1.40D-07 9.56D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 1.96D-11 4.84D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 3.92D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.574 10.031 186.742 -10.856 0.551 98.085 547.501 26.100 427.871 -31.752 23.829 175.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2022.700S 2018-01-29T01:45:25.000+01:00 -88.11597 -18.80042 -18.74640 -14.07240 -14.03863 -14.01643 -10.02093 -10.01937 -10.01433 -9.96394 -9.96360 -9.93291 -9.92729 -9.91563 -9.91163 -9.91086 -9.90479 -9.89755 -7.71732 -5.74085 -5.73517 -5.72656 -0.99201 -0.96707 -0.92112 -0.88023 -0.84240 -0.78387 -0.75425 -0.71851 -0.69991 -0.67380 -0.64116 -0.62435 -0.61944 -0.57822 -0.56501 -0.55815 -0.53338 -0.50301 -0.50216 -0.46742 -0.46179 -0.43876 -0.42941 -0.41500 -0.41164 -0.39400 -0.38911 -0.38136 -0.37675 -0.37395 -0.36487 -0.36050 -0.35352 -0.34512 -0.33675 -0.32477 -0.31853 -0.31504 -0.30994 -0.28605 -0.25371 -0.24617 -0.23399 -0.23066 -0.22613 -0.22126 -0.17133 -0.07152 -0.05188 -0.04575 -0.02978 -0.02392 0.00794 0.05794 0.06337 0.06591 0.07821 0.08753 0.09420 0.09947 0.11133 0.12709 0.13206 0.13942 0.14796 0.15262 0.15634 0.15665 0.16143 0.17153 0.17731 0.18009 0.19018 0.19905 0.20221 0.21575 0.23285 0.24094 0.24549 0.24640 0.25386 0.25739 0.26337 0.27232 0.27834 0.28633 0.29966 0.30409 0.31427 0.32092 0.32745 0.32955 0.33875 0.34522 0.35554 0.36157 0.36840 0.37460 0.38542 0.39041 0.39574 0.40621 0.41273 0.41707 0.41950 0.42119 0.44725 0.45281 0.46504 0.47145 0.47689 0.50417 0.51254 0.52000 0.52124 0.54263 0.54510 0.55765 0.57659 0.58506 0.60727 0.61405 0.61882 0.62277 0.65900 0.66223 0.67741 0.69247 0.70201 0.70967 0.73831 0.75629 0.78660 0.80167 0.81101 0.82552 0.83508 0.84553 0.87971 0.88144 0.89308 0.90885 0.91675 0.92851 0.93870 0.98104 0.98725 1.00113 1.01928 1.03038 1.05086 1.06239 1.07040 1.07355 1.07601 1.09495 1.10677 1.13857 1.14798 1.16082 1.20031 1.23741 1.27125 1.31706 1.34850 1.40880 1.46418 1.51878 1.68299 1.76413 5.09814 5.11034 5.17541 7.39775 22.30275 22.35092 22.41608 22.52296 22.53861 22.54424 22.54959 22.62301 22.64754 22.65297 22.68634 22.77441 31.43747 31.52217 31.53671 41.51413 41.56585 191.65088 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 31 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.233116 -0.374972 -0.286684 -0.469204 -0.330180 0.071082 0.404531 0.056164 -0.613518 0.480919 -0.461910 0.091091 -0.451676 0.076514 -0.182097 -0.820282 -0.238155 -0.801378 0.337951 0.314946 0.242904 0.236221 0.226740 0.346219 0.238517 0.233240 0.225658 0.388489 0.244002 0.290090 0.291662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N N C C C C C C C C C C C C 0.233116 0.013517 -0.286684 -0.131254 0.016039 0.071082 0.404531 0.056164 -0.298572 0.480919 -0.219006 0.091091 -0.215455 0.076514 0.044643 -0.122867 -0.238155 0.024377 0.00000 1.12290821e-01 -7.45590093e-01 6.45196477e-02 3.15573603e+02 1.00311473e+01 1.86741727e+02 -1.08557139e+01 5.50751122e-01 9.80850831e+01 -38.8624 -9.3990 -6.5696 0.0009 0.0010 0.0013 6.4872 35.6489 42.1189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.4563 35.6016 42.0955 51.5261 62.8284 88.0340 115.5387 145.2378 166.2942 196.5805 204.3382 223.5254 248.9055 253.0632 285.0275 323.6223 359.8439 362.6860 441.1217 452.2092 463.8607 512.4897 514.4823 544.5632 554.3039 563.6951 588.7799 599.4366 626.6486 638.9547 663.8436 698.2120 707.1177 728.6690 745.5291 784.5094 791.5874 880.0585 904.4482 928.8339 941.2340 975.5239 985.0740 987.8828 996.4417 1010.2141 1048.6712 1050.8553 1094.2571 1109.2920 1179.5964 1183.3031 1212.8497 1228.4357 1278.0290 1298.6181 1314.5551 1345.8444 1384.4629 1389.3686 1396.4885 1417.6869 1431.9662 1434.4731 1449.6634 1465.6592 1470.2927 1480.9969 1519.6240 1546.7855 1559.4936 1596.1108 1609.4841 1615.9596 2977.9592 3030.1644 3058.5767 3088.7401 3125.3809 3126.8450 3139.0562 3157.9133 3158.8442 3165.8443 3341.3021 3464.5619 3509.1667 1.0194 5.3733 3.1025 3.8217 4.4663 1.3125 4.7267 3.9947 7.9313 6.0950 3.5921 5.5525 4.9920 4.8839 6.1123 4.9691 4.3021 4.3985 1.5890 3.2978 2.7744 4.8884 7.6329 6.8937 5.0583 3.0511 3.1758 2.6173 5.2182 4.2627 7.3044 2.6789 1.7672 3.2058 4.6548 4.4725 1.9263 1.3615 9.3449 1.8011 1.5761 1.4312 4.1730 1.1750 1.3251 1.6705 2.2256 2.3736 1.7845 2.7085 1.2169 1.6622 1.9080 3.9927 2.3072 3.1034 1.4662 1.1354 3.7755 3.6214 1.2354 2.3210 1.0516 3.0532 1.0705 1.6637 1.0880 1.3684 2.2005 5.0709 9.1823 5.5084 6.1409 6.0013 1.0380 1.0279 1.0962 1.0994 1.0885 1.0880 1.0922 1.1046 1.0996 1.1061 1.0669 1.0750 1.0780 0.0009 0.0040 0.0032 0.0060 0.0104 0.0060 0.0372 0.0496 0.1292 0.1388 0.0884 0.1635 0.1822 0.1843 0.2926 0.3066 0.3282 0.3409 0.1822 0.3973 0.3517 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