Gaussian 09 GINC-KIMIK2027 CBGUSER 000217077 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 323.2211609999999 0 1 AuxInfo=1/0/N:17,18,20,12,13,16,15,11,14,19,9,10,7,8,6,4,5,3,1,2/E:(1,2)(4,5)(16,17)/CRV:9.3,10.3,11.2,12.2,13.1,18.4/rA:39SSP4OOOO1ON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;;;s9;s1;s4;s5;s2s9s11;s6;s8s15;s12;s13;s2s6s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17784.inp" -scrdir="/scratch/" chk=000217077.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 000217077 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 32 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 5 6 6 8 8 9 9 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 20 20 20 3 11 14 19 4 5 7 12 13 15 19 16 20 10 14 19 14 21 22 17 23 24 18 25 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 2.1023 1.8431 1.794 1.7746 1.646 1.634 1.4715 1.457 1.4589 1.489 1.3268 1.4471 1.4391 1.3488 1.3237 1.3425 1.4655 1.1107 1.1186 1.5156 1.1106 1.1059 1.5162 1.1112 1.1064 1.5219 1.1087 1.1017 1.1088 1.104 1.0987 1.1039 1.0966 1.0991 1.0985 1.0973 1.0983 1.0935 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 14 1 1 1 4 4 5 3 3 15 16 10 9 1 1 1 14 14 21 4 4 4 17 17 23 5 5 5 18 18 25 2 2 9 6 6 6 16 16 27 8 8 8 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 2 2 6 8 8 8 37 37 38 1 2 3 3 3 3 3 3 4 5 6 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 11 19 4 5 7 5 7 7 12 13 19 20 14 19 14 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 9 11 11 16 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 10 10 37 38 39 38 39 39 102.0801 86.521 94.7315 103.7228 117.7301 107.7613 118.8238 111.9348 117.3932 120.0608 116.1749 113.6195 115.538 113.0597 105.9919 107.7398 112.6985 113.7664 110.7163 106.0308 111.916 100.0804 109.8233 112.0367 112.683 109.5985 109.9853 100.3995 111.3325 112.6367 112.9078 108.9197 111.8268 121.2263 126.9469 102.2456 108.1067 107.9884 112.4742 114.6756 110.7249 103.5199 110.5058 108.6737 111.3701 112.7089 109.8729 111.7178 112.4062 111.1941 107.0802 107.3542 106.7895 112.1673 111.2305 110.8717 107.5828 107.337 107.428 116.9246 113.0534 130.0209 102.2723 110.7861 110.6952 110.6626 110.5965 111.4804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 11 3 3 3 19 19 14 14 1 5 7 1 4 7 3 3 3 3 3 3 19 19 19 15 15 20 20 20 16 16 16 14 10 10 9 9 1 1 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 3 3 11 11 11 14 14 19 19 4 4 4 5 5 5 12 12 12 13 13 13 15 15 15 19 19 16 16 16 20 20 20 10 14 14 19 19 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 4 5 7 14 21 22 9 11 6 10 12 12 12 13 13 13 17 23 24 18 25 26 16 27 28 2 10 15 29 30 37 38 39 19 2 11 2 6 2 9 2 9 2 9 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 29 30 8 29 30 8 29 30 150.6423 41.0515 -83.1975 -122.7529 115.1169 -1.5045 -0.1922 179.888 -179.6719 -0.0016 136.5188 -117.432 11.1758 68.0533 -31.5822 -164.0168 -69.693 171.4718 56.2433 83.0965 -158.0132 -42.8259 -178.7217 62.4284 -57.4144 -178.4535 1.9426 168.6299 49.2856 -71.3449 179.4989 61.5406 -62.66 -0.359 0.3525 -179.7333 0.1932 179.8094 -94.1026 85.9905 24.0962 -155.8107 143.3802 -36.5266 -44.4163 75.994 -164.3374 67.0763 -172.5133 -52.8448 -168.7725 -48.3621 71.3064 -77.6596 42.886 162.3588 171.2544 -68.1999 51.2728 47.3641 167.9098 -72.6175 -118.5768 0.1721 124.1907 -2.8584 115.8905 -120.0908 124.8406 -116.4105 7.6081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 234 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 39 39 39 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= 14535 NPrTT= 70599 LenC2= 11006 LenP2D= 32268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.32D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00217 0.00253 0.00398 0.00453 0.00541 0.00674 0.00698 0.01030 0.01119 0.01164 0.01301 0.01586 0.02207 0.02526 0.02705 0.03362 0.04479 0.05051 0.05317 0.05377 0.05492 0.05578 0.05613 0.05653 0.05687 0.05737 0.05810 0.05906 0.06252 0.06598 0.07481 0.09951 0.10522 0.11003 0.11082 0.11605 0.11763 0.11805 0.12172 0.13094 0.13317 0.13549 0.13576 0.13849 0.14141 0.14819 0.15751 0.15899 0.15969 0.16002 0.16006 0.16024 0.16063 0.16135 0.16339 0.16826 0.18464 0.20582 0.21858 0.21911 0.22295 0.22657 0.23329 0.23489 0.23943 0.24891 0.24974 0.25016 0.25239 0.25586 0.26354 0.27479 0.27963 0.28448 0.29464 0.30846 0.31247 0.31578 0.32229 0.32570 0.32582 0.32753 0.32798 0.33006 0.33083 0.33204 0.33230 0.33424 0.33488 0.33808 0.33828 0.33873 0.33938 0.34026 0.34167 0.34366 0.34387 0.35259 0.36546 0.37015 0.38473 0.39125 0.39726 0.42089 0.44290 0.52259 0.53679 0.59078 0.60140 0.78405 RFO step: Lambda=-5.47330074D-08. 1 2 3 0.00157401 0.00000120 0.00000000 0.00000068 0.00000020 0.00000020 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 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4.37403 3.65282 3.48691 3.45372 3.28179 3.25330 3.00074 2.83472 2.83870 2.83844 2.56004 2.75922 2.76280 2.65442 2.51584 2.52688 2.81254 2.07697 2.08206 2.89065 2.08332 2.08895 2.88679 2.08132 2.09163 2.86413 2.08492 2.08756 2.10144 2.10582 2.08533 2.08611 2.09072 2.08413 2.08528 2.09135 2.08007 2.10023 2.09870 1.70707 1.46413 1.71605 1.81922 2.07766 1.84724 2.02510 1.94866 2.06111 2.12444 2.01904 1.96198 1.99123 1.95955 1.92905 1.85624 1.87289 1.97416 1.90518 1.92339 1.94667 1.78880 1.90747 1.95412 1.94665 1.91368 1.92729 1.80255 1.90857 1.96916 1.95958 1.88959 1.99273 2.12807 2.16220 1.86790 1.89596 1.88084 1.94614 1.95936 1.91104 1.88300 1.94168 1.92866 1.92184 1.89871 1.88971 1.93320 1.93899 1.91315 1.90343 1.88925 1.88449 1.93743 1.93155 1.90797 1.90220 1.89617 1.88750 2.07020 2.01712 2.19586 1.85176 1.94878 1.94498 1.90834 1.90884 1.90025 2.76869 0.87039 -1.31448 -2.19980 1.93421 -0.12409 -0.00224 3.11928 3.14145 0.00007 2.11602 -2.29188 -0.12024 0.97549 -0.82450 -3.04304 -1.39895 2.79071 0.76168 1.63917 -2.53431 -0.52543 3.05093 0.94750 -1.12145 -3.10376 0.03760 3.05938 0.94965 -1.15005 -3.13894 1.06655 -1.06273 -0.00378 0.00389 -3.11718 0.00197 -3.13939 -1.42420 1.69534 0.65490 -2.50875 2.80298 -0.36067 -0.93479 1.18352 -3.01837 1.05830 -3.10657 -1.02527 -3.07309 -0.95478 1.12651 -1.15212 0.96246 3.03960 3.12389 -1.04471 1.03243 0.98281 3.09739 -1.10866 -1.36568 0.75640 2.82474 0.70546 2.82754 -1.38730 2.85728 -1.30383 0.76452 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00012 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -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 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00037 0.00003 0.00003 0.00003 0.00014 0.00005 -0.00007 0.00002 0.00023 -0.00005 0.00002 0.00003 -0.00005 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-0.00080 0.00163 0.00150 -0.00131 -0.00126 -0.00127 0.00065 0.00064 0.00063 0.00012 -0.00002 0.00011 -0.00017 -0.00005 -0.00043 -0.00057 -0.00057 -0.00071 -0.00055 -0.00069 -0.00096 -0.00094 -0.00112 -0.00104 -0.00101 -0.00119 -0.00113 -0.00111 -0.00129 0.00044 0.00052 0.00060 0.00051 0.00060 0.00067 0.00025 0.00033 0.00040 -0.00030 -0.00039 -0.00028 -0.00031 -0.00040 -0.00028 -0.00033 -0.00042 -0.00030 0.00002 0.00003 0.00001 -0.00005 0.00001 -0.00004 -0.00011 0.00002 0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 0.00005 0.00007 0.00004 -0.00003 -0.00013 0.00001 0.00002 0.00001 0.00012 -0.00005 -0.00009 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00005 -0.00001 0.00004 0.00005 -0.00006 -0.00008 0.00004 0.00001 0.00004 0.00004 -0.00008 0.00002 -0.00003 0.00005 0.00000 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-0.00100 -0.00100 -0.00102 0.00145 0.00177 -0.00110 -0.00109 -0.00114 0.00040 0.00041 0.00037 0.00021 -0.00006 0.00003 -0.00026 -0.00058 -0.00095 -0.00106 -0.00109 -0.00119 -0.00107 -0.00117 -0.00119 -0.00111 -0.00136 -0.00128 -0.00120 -0.00146 -0.00130 -0.00121 -0.00147 0.00062 0.00070 0.00081 0.00079 0.00087 0.00097 0.00051 0.00060 0.00070 -0.00010 -0.00016 0.00002 -0.00014 -0.00020 -0.00003 -0.00010 -0.00016 0.00002 4.37367 3.65288 3.48695 3.45371 3.28194 3.25331 3.00056 2.83476 2.83895 2.83840 2.56008 2.75928 2.76273 2.65457 2.51579 2.52687 2.81260 2.07698 2.08206 2.89062 2.08333 2.08895 2.88669 2.08132 2.09159 2.86415 2.08493 2.08755 2.10142 2.10579 2.08531 2.08614 2.09072 2.08414 2.08526 2.09136 2.08007 2.10022 2.09870 1.70723 1.46416 1.71588 1.81947 2.07763 1.84708 2.02526 1.94860 2.06114 2.12442 2.01910 1.96204 1.99124 1.95952 1.92889 1.85623 1.87299 1.97413 1.90531 1.92334 1.94689 1.78862 1.90745 1.95412 1.94662 1.91368 1.92712 1.80246 1.90855 1.96926 1.95963 1.88971 1.99272 2.12803 2.16225 1.86786 1.89592 1.88087 1.94617 1.95934 1.91106 1.88293 1.94163 1.92858 1.92189 1.89874 1.88982 1.93340 1.93895 1.91306 1.90340 1.88934 1.88436 1.93740 1.93167 1.90795 1.90222 1.89604 1.88753 2.07022 2.01713 2.19583 1.85175 1.94882 1.94500 1.90833 1.90882 1.90025 2.76870 0.87056 -1.31442 -2.19975 1.93438 -0.12390 -0.00231 3.11912 -3.14126 0.00026 2.11562 -2.29211 -0.12057 0.97558 -0.82425 -3.04284 -1.39708 2.79258 0.76364 1.64044 -2.53306 -0.52410 3.04993 0.94651 -1.12248 -3.10231 0.03937 3.05828 0.94856 -1.15119 -3.13854 1.06696 -1.06236 -0.00357 0.00383 -3.11715 0.00171 -3.13997 -1.42515 1.69428 0.65381 -2.50994 2.80191 -0.36184 -0.93599 1.18241 -3.01974 1.05702 -3.10777 -1.02673 -3.07439 -0.95599 1.12504 -1.15150 0.96317 3.04040 3.12468 -1.04384 1.03340 0.98332 3.09799 -1.10796 -1.36578 0.75624 2.82476 0.70532 2.82734 -1.38733 2.85719 -1.30399 0.76454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000013 0.006346 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224579e-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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 5 6 6 8 8 9 9 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 20 20 20 3 11 14 19 4 5 7 12 13 15 19 16 20 10 14 19 14 21 22 17 23 24 18 25 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 2.3146 1.933 1.8452 1.8276 1.7367 1.7216 1.5879 1.5001 1.5022 1.502 1.3547 1.4601 1.462 1.4047 1.3313 1.3372 1.4883 1.0991 1.1018 1.5297 1.1024 1.1054 1.5276 1.1014 1.1068 1.5156 1.1033 1.1047 1.112 1.1144 1.1035 1.1039 1.1064 1.1029 1.1035 1.1067 1.1007 1.1114 1.1106 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 14 1 1 1 4 4 5 3 3 15 16 10 9 1 1 1 14 14 21 4 4 4 17 17 23 5 5 5 18 18 25 2 2 9 6 6 6 16 16 27 8 8 8 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 2 2 6 8 8 8 37 37 38 1 2 3 3 3 3 3 3 4 5 6 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 11 19 4 5 7 5 7 7 12 13 19 20 14 19 14 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 9 11 11 16 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 10 10 37 38 39 38 39 39 97.8076 83.8887 98.3225 104.2335 119.041 105.8391 116.0295 111.6501 118.0928 121.7215 115.6827 112.4132 114.0892 112.2739 110.5266 106.3547 107.3087 113.1108 109.1585 110.2023 111.5363 102.4909 109.2901 111.9629 111.535 109.6456 110.4257 103.2787 109.3528 112.8247 112.2755 108.2657 114.1749 121.9297 123.8847 107.0226 108.6302 107.7644 111.5053 112.2629 109.4945 107.8878 111.2501 110.5042 110.1131 108.788 108.2725 110.7641 111.0959 109.6156 109.0584 108.2461 107.9735 111.0063 110.6698 109.3189 108.9881 108.6424 108.1457 118.6139 115.5727 125.8133 106.0983 111.6571 111.439 109.3399 109.3686 108.8764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 11 11 11 3 3 3 19 19 14 14 1 5 7 1 4 7 3 3 3 3 3 3 19 19 19 15 15 20 20 20 16 16 16 14 10 10 9 9 1 1 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 3 3 11 11 11 14 14 19 19 4 4 4 5 5 5 12 12 12 13 13 13 15 15 15 19 19 16 16 16 20 20 20 10 14 14 19 19 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 4 5 7 14 21 22 9 11 6 10 12 12 12 13 13 13 17 23 24 18 25 26 16 27 28 2 10 15 29 30 37 38 39 19 2 11 2 6 2 9 2 9 2 9 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 29 30 8 29 30 8 29 158.6344 49.8696 -75.3144 -126.039 110.8222 -7.1096 -0.1286 178.7215 -180.008 0.0041 121.2392 -131.3151 -6.889 55.8914 -47.2402 -174.3534 -80.1538 159.8959 43.6408 93.9177 -145.2053 -30.1047 174.8053 54.288 -64.2546 -177.8324 2.1541 175.2894 54.4111 -65.8933 -179.8479 61.1091 -60.8899 -0.2167 0.2231 -178.6014 0.113 -179.8738 -81.6006 97.1358 37.5228 -143.7408 160.5987 -20.6649 -53.5598 67.8107 -172.94 60.6364 -177.9932 -58.7439 -176.0754 -54.7049 64.5444 -66.0118 55.1449 174.156 178.9859 -59.8574 59.1537 56.3107 177.4675 -63.5215 -78.2478 43.3383 161.8459 40.4199 162.006 -79.4864 163.7102 -74.7037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 323.2211609999999 AuxInfo=1/0/N:17,18,20,12,13,16,15,11,14,19,9,10,7,8,6,4,5,3,1,2/E:(1,2)(4,5)(16,17)/CRV:9.3,10.3,11.2,12.2,13.1,18.4/rA:39SSP4OOOO1ON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;;;s9;s1;s4;s5;s2s9s11;s6;s8s15;s12;s13;s2s6s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782984 0.000000 2.102333 5.601126 0.000000 2.774889 6.286078 1.646003 0.000000 2.952926 5.558625 1.634041 2.649598 0.000000 5.941390 2.653689 7.569529 7.955416 7.195993 0.000000 3.076365 6.535433 1.471494 2.685159 2.575223 8.726407 0.000000 9.162870 5.818528 10.630470 10.985002 10.001065 3.284933 11.809944 0.000000 3.415127 2.595508 4.406992 5.054567 3.720565 3.537663 5.576692 6.313761 0.000000 4.504004 2.611036 5.667192 6.126468 4.994101 2.419409 6.888439 5.018561 1.348848 0.000000 1.843125 2.844662 3.072258 4.239970 3.118129 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0.91968 0.93795 0.05552 0.22739 0.23914 1.17443 0.81426 0.75140 0.58531 0.68662 0.93836 0.95623 0.04315 0.16297 0.14346 1.17443 0.81417 0.75298 0.58729 0.85258 0.74019 0.98892 0.07395 0.01627 0.21809 1.17450 0.81394 0.77706 0.45780 0.89598 0.85388 0.81659 -0.03741 0.12663 0.17446 1.17446 0.81405 0.75856 0.63459 0.83490 0.80334 0.93829 0.06938 0.10162 0.15007 1.17439 0.81418 0.75013 0.61219 0.79458 0.96214 0.84590 0.02833 0.20332 0.09577 1.17419 0.81437 0.72562 0.68188 0.91897 0.91590 0.90323 0.19705 0.18594 0.16369 1.17420 0.81434 0.72556 0.68761 0.90960 0.88946 0.93615 0.19511 0.14804 0.21794 1.17442 0.81408 0.79495 0.36722 0.84504 0.85670 0.85814 0.04082 0.19049 0.18214 1.17433 0.81434 0.75283 0.64823 0.77015 0.94362 0.93906 0.08877 0.17654 0.19034 0.50225 0.19049 0.49002 0.18483 0.51254 0.26226 0.51422 0.25958 0.51034 0.25720 0.50964 0.24452 0.50379 0.22016 0.51314 0.24595 0.51090 0.26193 0.51741 0.27528 0.50876 0.25797 0.50485 0.22152 0.51042 0.26834 0.51123 0.23478 0.50967 0.25990 0.51036 0.26739 0.51473 0.24872 0.51938 0.27549 0.51860 0.27185 -3.6828 2.2779 2.7785 5.1451 -116.3283 -136.4959 -143.7873 13.0035 -6.3713 0.0876 15.8755 -4.2920 -11.5835 13.0035 -6.3713 0.0876 -281.9547 -31.6233 -36.7118 -34.7807 93.0021 119.8624 -51.6289 -1.6566 -14.2774 -25.9968 -11728.1821 -1228.2020 -1123.5578 350.7612 288.8210 -96.6816 168.2262 604.5893 161.4238 -2541.7356 -2428.3177 -384.5227 89.4496 177.5920 -20.3737 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 0 0 0 0 0 0 0 0 323.2211609999999 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,6,1,2;17,18,12,13,7,4,5,3/E:;(1,2)(3,4)(6,7)/CRV:5.3,6.3,7.2,8.2,11.1;5.1/rA:39S1SPOOOO1ON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s9;s1;s4;s5;s2s9s11;s6;s8s15;s12;s13;s2s6s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.843618 0.000000 2.314635 5.826159 0.000000 3.088228 6.736591 1.736651 0.000000 3.206378 5.836468 1.721570 2.758948 0.000000 6.118697 2.747173 7.859840 8.569942 7.417537 0.000000 3.383407 6.769442 1.587923 2.820952 2.739060 9.009315 0.000000 9.051048 5.462889 10.699083 11.489891 10.078318 2.993161 11.770517 0.000000 3.667992 2.681269 4.694651 5.707574 3.965788 3.583321 5.780724 6.136175 0.000000 4.767513 2.690364 6.000235 6.842954 5.248642 2.396504 7.157316 4.838584 1.404657 0.000000 1.932987 2.919716 3.210854 4.555267 3.366860 5.239087 3.931450 7.945785 2.489369 3.716970 0.000000 4.225846 8.020883 2.778425 1.500068 3.984127 9.985062 3.145911 12.928416 7.155943 8.316238 5.761856 0.000000 3.597320 5.636250 2.817769 3.230765 1.502174 6.729800 4.142140 9.346284 3.517651 4.549458 3.808694 4.629381 0.000000 2.822960 1.845195 4.316417 5.422499 4.081284 3.787172 5.280305 6.510130 1.331324 2.296093 1.488330 6.775144 3.993365 0.000000 7.181145 4.128784 8.681277 9.330834 7.984237 1.502036 9.894021 2.405940 4.196719 2.801462 6.281346 10.796248 7.105207 4.793056 0.000000 8.464395 5.157146 10.097865 10.703018 9.472862 2.426141 11.306054 1.460118 5.661195 4.284788 7.604756 12.147810 8.588760 6.126616 1.515633 0.000000 4.248179 8.019976 3.452108 2.504943 4.993913 10.197208 3.593792 13.178601 7.659644 8.790402 5.941965 1.529668 5.697359 7.032732 11.171027 12.440444 0.000000 4.778702 7.038377 3.623091 3.399035 2.488346 7.921289 4.851438 10.468701 4.930920 5.799980 5.288377 4.559749 1.527623 5.477015 8.144540 9.595007 5.865332 0.000000 4.907136 1.827633 6.557968 7.369005 6.111198 1.354716 7.678693 4.169302 2.277043 1.337165 3.928152 8.790100 5.527616 2.454985 2.419733 3.678356 9.049404 6.812626 0.000000 10.312829 6.636506 12.057019 12.810325 11.498729 4.245772 13.125688 1.462012 7.555459 6.264382 9.260986 14.230354 10.760926 7.847232 3.736128 2.428433 14.411111 11.865282 5.500385 0.000000 2.478082 3.057416 3.824658 5.227742 4.239048 5.621492 4.193402 8.201470 3.336357 4.426327 1.099088 6.266861 4.857297 2.169622 6.792890 8.012955 6.230344 6.317987 4.398915 9.446800 0.000000 2.493515 3.820375 2.865256 4.413988 2.657494 5.860194 3.442680 8.443608 2.621345 3.997389 1.101776 5.613255 3.323596 2.122581 6.724901 8.125741 6.016179 4.797816 4.512084 9.815532 1.805069 0.000000 4.976573 8.656802 3.624565 2.044737 4.553378 10.427721 4.164094 13.361056 7.701219 8.773488 6.568343 1.102445 4.922275 7.439667 11.149733 12.484822 2.194697 4.531103 9.286647 14.652916 7.164555 6.428097 0.000000 4.749512 8.540047 2.884594 2.137228 3.962415 10.556097 2.764564 13.452944 7.499425 8.744636 6.033924 1.105423 4.850902 7.156172 11.343025 12.741019 2.191625 4.752813 9.304054 14.792086 6.490289 5.709519 1.804655 0.000000 4.159826 5.479565 3.598474 4.283160 2.056599 6.308041 4.759187 8.729459 3.023461 3.986639 3.854639 5.671835 1.101385 3.792876 6.543860 8.051637 6.711369 2.202728 5.124257 10.170664 4.902292 3.258661 6.003962 5.811861 0.000000 2.950299 4.884949 2.878359 3.120404 2.140934 6.011645 4.392264 8.763707 3.105817 4.039052 3.412371 4.611310 1.106845 3.436379 6.497462 7.936558 5.467824 2.200137 4.846553 10.137945 4.483754 3.257744 4.899546 5.059201 1.789503 0.000000 7.373214 4.394871 8.686912 9.483073 7.840541 2.128891 9.812856 2.534326 4.033615 2.689623 6.242924 10.965444 7.022649 4.783389 1.103293 2.177247 11.424848 8.096192 2.656112 3.966560 6.749997 6.536863 11.362267 11.415556 6.319294 6.567043 0.000000 7.011364 4.451794 8.393998 8.874283 7.640618 2.118716 9.713221 3.373429 4.144560 2.789340 6.336173 10.344926 6.603801 4.879546 1.104689 2.187721 10.800033 7.495078 2.714389 4.589035 6.991827 6.735978 10.601931 10.929051 6.095207 5.976762 1.803069 0.000000 8.403718 5.096566 10.196774 10.698303 9.736698 2.537061 11.435150 2.132030 6.005768 4.694080 7.730802 12.099223 8.862815 6.291877 2.166315 1.112034 12.280993 9.860757 3.866238 2.670170 8.095378 8.374193 12.417920 12.766338 8.449253 8.099832 3.079676 2.634146 0.000000 9.226070 6.123565 10.739195 11.262655 10.001278 3.378020 12.002504 2.124521 6.315972 4.912298 8.421637 12.723132 9.000699 6.934346 2.151009 1.114354 13.102655 9.879511 4.527431 2.749861 8.913647 8.870554 12.987338 13.320230 8.429093 8.393687 2.639170 2.420626 1.804293 0.000000 4.055493 7.638428 3.814708 2.722096 5.311808 9.729978 4.292089 12.722702 7.503468 8.515754 5.910274 2.180478 5.782935 6.845808 10.724735 11.925250 1.103511 5.986623 8.666798 13.902651 6.225387 6.159012 2.553289 3.106818 6.809497 5.353067 11.076953 10.327996 11.684329 12.582284 0.000000 3.874955 7.603570 3.194150 2.839199 4.875344 9.958788 3.013717 12.910144 7.383847 8.573429 5.407216 2.184973 5.781423 6.631491 11.012815 12.281104 1.103923 6.194920 8.777533 14.140532 5.535338 5.493774 3.111813 2.517160 6.703354 5.567512 11.218715 10.746514 12.141836 13.010469 1.797759 0.000000 5.341219 9.096483 4.446773 3.454036 5.945183 11.288318 4.368316 14.272710 8.759861 9.894776 7.010586 2.167993 6.674546 8.130677 12.265201 13.524711 1.106360 6.701860 10.150393 15.494571 7.247373 7.056428 2.525381 2.558080 7.701521 6.502773 12.528029 11.880058 13.344585 14.181298 1.790610 1.787857 0.000000 4.676215 7.381638 3.417828 2.691571 2.802165 8.452337 4.650337 11.128742 5.564165 6.466114 5.567070 3.699092 2.181249 5.908026 8.788702 10.205858 5.035271 1.102873 7.346496 12.496128 6.541910 5.186587 3.519513 4.003306 3.115133 2.535090 8.844241 8.120191 10.367989 10.524224 5.137322 5.509939 5.806129 0.000000 5.513249 7.802166 4.014538 3.956311 2.710486 8.694050 4.959257 11.134304 5.534104 6.458044 5.844593 4.925860 2.177467 6.130891 8.856930 10.331292 6.335847 1.103485 7.556406 12.556411 6.828421 5.177267 4.913246 4.877603 2.557336 3.112568 8.694006 8.244842 10.678728 10.591483 6.621579 6.625828 7.092203 1.796097 0.000000 5.406635 7.210249 4.591286 4.266748 3.441544 7.715447 5.905125 10.134780 5.066400 5.690838 5.862393 5.443906 2.162637 5.785184 7.767322 9.170021 6.702171 1.106694 6.734043 11.502236 6.938314 5.464030 5.287428 5.741520 2.533974 2.556817 7.754818 7.011013 9.448624 9.344465 6.693162 7.096714 7.537818 1.794831 1.789724 0.000000 10.777577 7.018618 12.503735 13.373639 11.945829 4.855815 13.475857 2.059498 7.980696 6.763382 9.583240 14.785425 11.307170 8.222294 4.464016 3.346071 14.945869 12.477422 6.006274 1.100723 9.675154 10.108196 15.269189 15.295945 10.671299 10.734460 4.492919 5.415271 3.667687 3.717969 14.484372 14.605323 16.032437 13.139340 13.119243 12.174077 0.000000 11.046113 7.485147 12.716661 13.400233 12.067136 4.927589 13.845523 2.138222 8.173060 6.822919 10.042567 14.841630 11.226343 8.592763 4.131594 2.727859 15.091751 12.236334 6.191971 1.111393 10.310100 10.550659 15.203391 15.415095 10.609397 10.626283 4.345978 4.812162 3.043918 2.580465 14.569708 14.879739 16.175900 12.893166 12.915876 11.783612 1.804731 0.000000 10.251623 6.562977 12.133296 12.811931 11.717094 4.312121 13.220000 2.134907 7.812179 6.555220 9.341041 14.192294 10.994338 7.959223 4.074402 2.722490 14.270459 12.105135 5.622309 1.110584 9.480676 10.000477 14.607516 14.813367 10.500607 10.281321 4.542432 4.866254 2.487576 3.173606 13.697047 14.007780 15.334454 12.653051 12.865335 11.759201 1.804391 1.807554 0.000000 0.6403944 0.0829100 0.0787918 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 70599 LenC2= 10825 LenP2D= 31477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.65D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2013.41742501510 -2012.97908629124 0.438338723859 -2013.65959532407 -0.680509032833 -2013.84926747110 -0.189672147029 -2013.97087201926 -0.121604548161 -2013.98387753205 -0.013005512781 -2013.98716371414 -0.003286182091 -2013.98818183283 -0.001018118697 -2013.98819069547 -0.000008862640 -2013.98819869817 -0.000008002694 -2013.98820681579 -0.000008117624 -2013.98820498870 0.000001827091 -2013.98820772693 -0.000002738231 -2013.98820792525 -0.000000198319 -2013.98820799459 -0.000000069339 -2013.98820799814 -0.000000003552 -2013.98820799921 -0.000000001074 -2013.98820799930 -0.000000000087 -2013.98820799927 0.000000000033 -2013.98820800 19 2.008651187908e+03 -8.906859647455e+03 2.808221964950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44892684e+00 8.96192800e-01 1.09315177e+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 30 31 32 33 34 35 36 37 38 39 16 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016257108 -0.005177350 0.048071877 0.000352959 -0.026607681 0.023282641 -0.057784876 0.035331590 0.013769713 0.001078024 0.025135075 0.013783084 -0.007775156 0.001800898 -0.032115087 -0.010383897 0.004434675 0.002179241 0.096335718 -0.084306103 -0.027825618 0.002417893 -0.001290117 -0.010656441 0.030070680 -0.001122947 -0.019015006 -0.037114480 0.017544144 0.005960834 0.002091359 -0.023459467 -0.019987052 0.009944516 0.022553318 0.007501857 -0.016452656 0.007400902 -0.017582356 -0.015256040 -0.002779548 -0.004841634 0.003164964 -0.001048279 0.007606211 -0.006040808 0.006027378 -0.009338483 0.007451795 -0.011420552 0.003293736 0.003951537 0.009311702 0.000182260 0.023313487 -0.002041781 -0.009992473 -0.002545653 0.001096532 -0.014671229 -0.003249704 0.006692815 -0.000139869 0.000424003 0.006179875 0.010041652 0.007598067 -0.003511939 -0.001889328 0.002122592 -0.000124095 0.000561899 -0.000549233 0.007784036 0.006500616 0.000506994 -0.001026982 -0.001509641 -0.002607687 0.003121321 0.004721857 0.000711304 0.001065677 -0.001177955 0.004046043 0.001207581 0.000940253 0.002116063 0.003427686 0.005080399 -0.003571511 0.002608338 0.002909568 -0.001654201 0.001294117 -0.002119008 0.004848365 0.004601260 0.000956331 0.000094270 -0.000562655 0.002872580 0.000781975 -0.002163793 -0.004440184 -0.004673900 0.003429909 -0.001715758 -0.008076029 -0.002439535 0.003591924 -0.007169960 0.004837372 0.007895547 -0.002259710 -0.007803379 0.007313042 0.096335718 0.017502545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2014.04501655982 -2014.04507095881 -0.000054398997 -2014.04506644399 0.000004514821 -2014.04507211350 -0.000005669505 -2014.04536274195 -0.000290628454 -2014.04536157762 0.000001164331 -2014.04536326820 -0.000001690573 -2014.04536340147 -0.000000133280 -2014.04536347222 -0.000000070748 -2014.04536347358 -0.000000001353 -2014.04536347469 -0.000000001112 -2014.04536347471 -0.000000000023 -2014.04536347476 -0.000000000044 -2014.04536347 13 2.006829735400e+03 -8.760193371583e+03 2.736220272767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -88.143369 -88.105522 -76.502692 -18.834791 -18.798557 -18.798053 -18.774280 -18.755950 -14.052808 -14.043861 -10.033375 -9.989081 -9.976483 -9.965060 -9.962416 -9.961145 -9.953412 -9.945311 -9.893791 -9.887455 -7.744409 -7.705384 -6.473026 -5.765631 -5.762534 -5.755737 -5.728635 -5.724798 -5.714301 -4.689739 -4.689098 -4.688452 -1.024044 -0.967401 -0.958874 -0.944626 -0.931133 -0.885103 -0.787581 -0.757315 -0.719372 -0.716273 -0.695992 -0.685924 -0.634027 -0.631648 -0.589417 -0.581857 -0.568275 -0.558323 -0.524271 -0.511525 -0.483710 -0.466443 -0.461883 -0.436587 -0.429658 -0.428734 -0.427913 -0.420829 -0.419562 -0.411638 -0.399867 -0.388920 -0.387864 -0.380694 -0.371625 -0.366425 -0.361124 -0.355607 -0.348977 -0.347816 -0.334916 -0.331749 -0.328358 -0.320164 -0.313299 -0.295943 -0.290550 -0.278771 -0.274672 -0.270867 -0.256950 -0.254824 -0.249583 -0.244373 -0.235095 -0.233036 -0.220758 -0.215526 -0.103720 -0.087212 -0.044744 -0.034124 -0.012643 -0.003188 -0.000386 0.022860 0.031254 0.040382 0.060139 0.072672 0.085014 0.088248 0.090769 0.095240 0.102773 0.110545 0.117522 0.124300 0.131649 0.132639 0.141433 0.149407 0.152464 0.158045 0.162314 0.164120 0.166166 0.168734 0.172857 0.178201 0.185803 0.188420 0.191631 0.196703 0.197238 0.202412 0.213682 0.225764 0.231941 0.242513 0.252822 0.258312 0.264958 0.270062 0.272641 0.275774 0.278661 0.288443 0.297490 0.301528 0.303912 0.312254 0.319653 0.322697 0.326395 0.332800 0.341641 0.344487 0.350127 0.359452 0.368878 0.384395 0.400109 0.414929 0.419974 0.423885 0.443126 0.449850 0.474208 0.482224 0.487135 0.496472 0.508566 0.524477 0.538750 0.545120 0.557866 0.581817 0.585851 0.595924 0.614390 0.620951 0.637955 0.655130 0.665060 0.678131 0.712093 0.722800 0.746609 0.751558 0.761187 0.792753 0.801610 0.803179 0.810737 0.818252 0.844443 0.851040 0.853701 0.860160 0.882717 0.890708 0.892708 0.902976 0.906398 0.932587 0.948604 0.954966 0.961728 0.975571 0.992573 1.001263 1.013474 1.031597 1.043684 1.052474 1.073232 1.081812 1.085156 1.086739 1.097947 1.112079 1.115405 1.123481 1.129802 1.181034 1.208076 1.238245 1.240408 1.283088 1.292301 1.324975 1.439961 1.475504 1.567861 1.659103 1.699299 1.722395 4.636643 4.677806 4.766485 5.060512 5.076413 5.125116 5.139044 5.153975 5.208556 6.223048 7.338235 7.429742 22.373545 22.401377 22.463535 22.466877 22.483202 22.513027 22.583100 22.604089 22.609138 22.632089 31.419337 31.512867 41.434344 41.447888 41.497893 41.506116 41.508529 166.581609 191.568506 191.686865 121.095870 121.096225 106.132870 29.115790 29.118194 29.117898 29.118462 29.119057 22.046866 22.047205 15.954963 15.954589 15.957950 15.958411 15.960760 15.956639 15.960040 15.958905 15.956802 15.956543 18.392735 18.394140 15.607629 17.456051 17.459686 17.471160 17.454662 17.460816 17.474898 14.673983 14.671554 14.676267 2.483220 2.509988 2.034657 2.490607 2.665291 2.844356 1.950021 2.119109 2.009958 1.829813 1.602759 1.562242 1.955336 1.811002 1.868307 1.743031 1.562178 1.857151 1.627118 1.970362 1.528074 1.337208 1.582869 1.462183 1.427382 1.426483 1.359647 1.435305 1.275753 1.270909 1.640621 1.527241 1.580488 1.560127 1.493633 1.307992 1.619797 1.669809 1.370328 1.400349 1.379477 1.386300 2.015550 1.555983 1.716443 1.872269 1.861854 2.107986 1.915161 1.852655 2.169139 2.210847 2.183760 2.259009 2.176206 2.005631 2.000761 2.195514 2.980973 2.155761 2.177687 2.222358 2.519462 2.626742 2.527085 2.395801 2.130489 1.728822 2.374234 1.623965 1.778781 1.592653 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-0.000004311 0.000001960 0.000002254 -0.000003905 0.000000795 0.000000077 -0.000001744 -0.000000536 323.2211609999999 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,6,1,2;17,18,12,13,7,4,5,3/E:;(1,2)(3,4)(6,7)/CRV:5.3,6.3,7.2,8.2,11.1;5.1/rA:39S1SPOOOO1ON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s9;s1;s4;s5;s2s9s11;s6;s8s15;s12;s13;s2s6s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000217077 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H19N2O5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.2211609999999 0 1 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,6,1,2;17,18,12,13,7,4,5,3/E:;(1,2)(3,4)(6,7)/CRV:5.3,6.3,7.2,8.2,11.1;5.1/rA:39S1SPOOOO1ON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s9;s1;s4;s5;s2s9s11;s6;s8s15;s12;s13;s2s6s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18809.inp" -scrdir="/scratch/" chk=000217077-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 000217077 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 32 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000406 0.000072 0.073172 0.027181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.741100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.0980283728 262 592 262 90 90 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 39 39 39 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 0 0 0 0 0 0 0 0 323.2211609999999 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,6,1,2;17,18,12,13,7,4,5,3/E:;(1,2)(3,4)(6,7)/CRV:5.3,6.3,7.2,8.2,11.1;5.1/rA:39S1SPOOOO1ON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s9;s1;s4;s5;s2s9s11;s6;s8s15;s12;s13;s2s6s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.843618 0.000000 2.314635 5.826159 0.000000 3.088228 6.736590 1.736651 0.000000 3.206379 5.836468 1.721569 2.758948 0.000000 6.118698 2.747174 7.859840 8.569942 7.417537 0.000000 3.383407 6.769442 1.587923 2.820952 2.739059 9.009315 0.000000 9.051048 5.462890 10.699083 11.489891 10.078318 2.993161 11.770517 0.000000 3.667993 2.681269 4.694650 5.707573 3.965788 3.583321 5.780724 6.136175 0.000000 4.767513 2.690364 6.000235 6.842954 5.248643 2.396503 7.157316 4.838584 1.404657 0.000000 1.932987 2.919715 3.210854 4.555267 3.366860 5.239086 3.931451 7.945784 2.489369 3.716969 0.000000 4.225845 8.020882 2.778425 1.500068 3.984126 9.985062 3.145911 12.928416 7.155943 8.316238 5.761856 0.000000 3.597321 5.636250 2.817769 3.230765 1.502175 6.729800 4.142140 9.346284 3.517651 4.549458 3.808694 4.629381 0.000000 2.822960 1.845195 4.316416 5.422498 4.081284 3.787173 5.280305 6.510131 1.331324 2.296094 1.488329 6.775143 3.993365 0.000000 7.181146 4.128784 8.681276 9.330833 7.984237 1.502035 9.894021 2.405940 4.196718 2.801461 6.281345 10.796248 7.105206 4.793056 0.000000 8.464395 5.157146 10.097865 10.703017 9.472862 2.426141 11.306053 1.460118 5.661195 4.284787 7.604755 12.147809 8.588760 6.126617 1.515633 0.000000 4.248179 8.019975 3.452109 2.504944 4.993913 10.197208 3.593793 13.178601 7.659644 8.790403 5.941965 1.529668 5.697359 7.032732 11.171027 12.440444 0.000000 4.778703 7.038376 3.623091 3.399035 2.488346 7.921288 4.851437 10.468701 4.930920 5.799979 5.288377 4.559749 1.527623 5.477015 8.144540 9.595006 5.865333 0.000000 4.907136 1.827633 6.557968 7.369005 6.111198 1.354716 7.678693 4.169302 2.277043 1.337165 3.928152 8.790099 5.527617 2.454985 2.419732 3.678356 9.049405 6.812626 0.000000 10.312829 6.636507 12.057019 12.810325 11.498730 4.245772 13.125688 1.462013 7.555459 6.264382 9.260986 14.230353 10.760927 7.847233 3.736128 2.428433 14.411112 11.865282 5.500385 0.000000 2.478081 3.057416 3.824658 5.227741 4.239048 5.621492 4.193402 8.201471 3.336357 4.426327 1.099087 6.266860 4.857297 2.169622 6.792890 8.012955 6.230343 6.317986 4.398915 9.446800 0.000000 2.493515 3.820374 2.865255 4.413988 2.657494 5.860194 3.442680 8.443608 2.621345 3.997389 1.101777 5.613255 3.323596 2.122580 6.724900 8.125740 6.016179 4.797815 4.512084 9.815532 1.805069 0.000000 4.976573 8.656802 3.624565 2.044737 4.553378 10.427721 4.164094 13.361056 7.701219 8.773488 6.568343 1.102444 4.922275 7.439667 11.149733 12.484822 2.194697 4.531104 9.286648 14.652916 7.164554 6.428097 0.000000 4.749512 8.540046 2.884594 2.137229 3.962415 10.556096 2.764564 13.452944 7.499425 8.744636 6.033925 1.105423 4.850903 7.156171 11.343025 12.741018 2.191625 4.752814 9.304054 14.792087 6.490289 5.709519 1.804654 0.000000 4.159827 5.479564 3.598474 4.283160 2.056600 6.308041 4.759187 8.729458 3.023461 3.986639 3.854639 5.671836 1.101385 3.792876 6.543860 8.051637 6.711370 2.202728 5.124257 10.170664 4.902292 3.258662 6.003962 5.811862 0.000000 2.950300 4.884949 2.878359 3.120404 2.140934 6.011645 4.392264 8.763707 3.105817 4.039052 3.412372 4.611310 1.106845 3.436379 6.497462 7.936558 5.467824 2.200136 4.846553 10.137946 4.483754 3.257744 4.899546 5.059202 1.789503 0.000000 7.373214 4.394871 8.686912 9.483073 7.840541 2.128890 9.812856 2.534326 4.033615 2.689623 6.242924 10.965443 7.022649 4.783389 1.103293 2.177246 11.424849 8.096192 2.656112 3.966560 6.749997 6.536863 11.362268 11.415556 6.319294 6.567044 0.000000 7.011365 4.451795 8.393997 8.874282 7.640618 2.118715 9.713220 3.373429 4.144560 2.789340 6.336172 10.344926 6.603801 4.879546 1.104689 2.187721 10.800034 7.495077 2.714389 4.589036 6.991827 6.735978 10.601931 10.929051 6.095207 5.976762 1.803070 0.000000 8.403719 5.096566 10.196774 10.698303 9.736698 2.537061 11.435150 2.132030 6.005768 4.694079 7.730801 12.099223 8.862815 6.291877 2.166315 1.112035 12.280993 9.860757 3.866238 2.670170 8.095378 8.374193 12.417920 12.766338 8.449252 8.099832 3.079676 2.634147 0.000000 9.226070 6.123565 10.739195 11.262654 10.001278 3.378020 12.002503 2.124520 6.315972 4.912298 8.421636 12.723132 9.000699 6.934346 2.151009 1.114353 13.102655 9.879511 4.527430 2.749860 8.913647 8.870554 12.987338 13.320230 8.429093 8.393687 2.639170 2.420626 1.804293 0.000000 4.055493 7.638428 3.814709 2.722096 5.311808 9.729978 4.292090 12.722702 7.503468 8.515754 5.910274 2.180478 5.782936 6.845808 10.724735 11.925249 1.103511 5.986623 8.666798 13.902651 6.225387 6.159013 2.553289 3.106818 6.809498 5.353067 11.076954 10.327996 11.684329 12.582284 0.000000 3.874955 7.603570 3.194151 2.839200 4.875344 9.958789 3.013717 12.910145 7.383847 8.573430 5.407216 2.184973 5.781423 6.631491 11.012815 12.281104 1.103923 6.194921 8.777533 14.140532 5.535337 5.493774 3.111813 2.517160 6.703355 5.567512 11.218715 10.746514 12.141837 13.010469 1.797760 0.000000 5.341219 9.096482 4.446773 3.454036 5.945183 11.288318 4.368316 14.272709 8.759860 9.894776 7.010586 2.167993 6.674546 8.130676 12.265200 13.524710 1.106360 6.701860 10.150393 15.494571 7.247372 7.056428 2.525381 2.558080 7.701521 6.502773 12.528028 11.880057 13.344585 14.181298 1.790610 1.787857 0.000000 4.676216 7.381637 3.417828 2.691571 2.802166 8.452337 4.650337 11.128742 5.564165 6.466114 5.567070 3.699091 2.181250 5.908026 8.788702 10.205858 5.035272 1.102874 7.346497 12.496128 6.541909 5.186587 3.519513 4.003306 3.115133 2.535090 8.844241 8.120191 10.367989 10.524225 5.137322 5.509939 5.806129 0.000000 5.513249 7.802165 4.014537 3.956311 2.710486 8.694049 4.959256 11.134304 5.534103 6.458043 5.844592 4.925860 2.177466 6.130890 8.856929 10.331291 6.335847 1.103484 7.556405 12.556411 6.828420 5.177267 4.913246 4.877604 2.557335 3.112567 8.694006 8.244842 10.678727 10.591483 6.621579 6.625828 7.092202 1.796097 0.000000 5.406636 7.210249 4.591286 4.266747 3.441544 7.715447 5.905124 10.134780 5.066400 5.690837 5.862393 5.443905 2.162637 5.785184 7.767322 9.170020 6.702171 1.106694 6.734043 11.502236 6.938313 5.464030 5.287428 5.741520 2.533974 2.556817 7.754818 7.011013 9.448624 9.344465 6.693162 7.096715 7.537818 1.794831 1.789723 0.000000 10.777578 7.018619 12.503736 13.373639 11.945830 4.855815 13.475857 2.059498 7.980696 6.763382 9.583240 14.785424 11.307171 8.222295 4.464016 3.346072 14.945869 12.477422 6.006274 1.100723 9.675155 10.108197 15.269189 15.295945 10.671300 10.734461 4.492919 5.415271 3.667687 3.717969 14.484372 14.605324 16.032437 13.139340 13.119242 12.174077 0.000000 11.046113 7.485147 12.716661 13.400233 12.067136 4.927590 13.845524 2.138223 8.173061 6.822919 10.042567 14.841630 11.226343 8.592764 4.131595 2.727860 15.091752 12.236334 6.191971 1.111394 10.310101 10.550659 15.203391 15.415095 10.609397 10.626283 4.345977 4.812162 3.043918 2.580465 14.569708 14.879740 16.175900 12.893166 12.915876 11.783612 1.804731 0.000000 10.251623 6.562977 12.133295 12.811930 11.717093 4.312120 13.220000 2.134906 7.812179 6.555219 9.341040 14.192293 10.994338 7.959223 4.074402 2.722490 14.270459 12.105134 5.622308 1.110583 9.480676 10.000476 14.607516 14.813366 10.500606 10.281321 4.542431 4.866253 2.487576 3.173605 13.697047 14.007780 15.334454 12.653050 12.865334 11.759200 1.804390 1.807554 0.000000 C10H19N2O5PS2 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 0 0 0 0 0 0 0 0 323.2211609999999 AuxInfo=1/0/N:20,16,15,11,14,19,9,10,8,6,1,2;17,18,12,13,7,4,5,3/E:;(1,2)(3,4)(6,7)/CRV:5.3,6.3,7.2,8.2,11.1;5.1/rA:39S1SPOOOO1ON2N2CCCC3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s3;;;s9;s1;s4;s5;s2s9s11;s6;s8s15;s12;s13;s2s6s10;s8;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6403944 0.0829100 0.0787918 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= 14535 NPrTT= 70599 LenC2= 10825 LenP2D= 31477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.65D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 233 233 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2013.45509006210 -2012.67922289376 0.775867168333 -2013.58395050700 -0.904727613237 -2013.76513974828 -0.181189241276 -2014.00967279728 -0.244533049007 -2014.02661296924 -0.016940171958 -2014.04203694585 -0.015423976607 -2014.04485888565 -0.002821939804 -2014.04507889433 -0.000220008678 -2014.04509929359 -0.000020399258 -2014.04536600426 -0.000266710673 -2014.04535747200 0.000008532262 -2014.04536712977 -0.000009657767 -2014.04536718542 -0.000000055657 -2014.04536731925 -0.000000133826 -2014.04536733041 -0.000000011158 -2014.04536733137 -0.000000000965 -2014.04536733149 -0.000000000118 -2014.04536733144 0.000000000048 -2014.04536733143 0.000000000010 -2014.04536733 20 2.006829627351e+03 -8.760192957084e+03 2.736219934029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629214. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.84D+02 7.95D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.82D+02 4.20D+00. 117 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.71D+00 1.35D-01. 117 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.67D-03 5.95D-03. 83 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.29D-07 4.80D-05. 13 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 2.91D-11 5.30D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 3.81D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.369 -4.995 188.748 -6.078 -1.535 147.465 469.868 -2.391 402.005 -50.402 -29.285 300.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2771.300S 2017-11-21T14:53:07.000+01:00 -88.14339 -88.10551 -76.50268 -18.83480 -18.79854 -18.79805 -18.77428 -18.75595 -14.05282 -14.04386 -10.03339 -9.98910 -9.97649 -9.96506 -9.96241 -9.96115 -9.95341 -9.94531 -9.89379 -9.88746 -7.74443 -7.70538 -6.47302 -5.76565 -5.76256 -5.75576 -5.72863 -5.72479 -5.71429 -4.68973 -4.68909 -4.68845 -1.02405 -0.96739 -0.95888 -0.94463 -0.93113 -0.88510 -0.78759 -0.75733 -0.71938 -0.71628 -0.69599 -0.68592 -0.63403 -0.63165 -0.58941 -0.58186 -0.56827 -0.55833 -0.52428 -0.51152 -0.48372 -0.46645 -0.46188 -0.43659 -0.42967 -0.42874 -0.42791 -0.42083 -0.41957 -0.41163 -0.39987 -0.38892 -0.38787 -0.38069 -0.37162 -0.36643 -0.36113 -0.35561 -0.34898 -0.34782 -0.33492 -0.33175 -0.32836 -0.32016 -0.31330 -0.29594 -0.29055 -0.27877 -0.27468 -0.27088 -0.25695 -0.25482 -0.24958 -0.24437 -0.23511 -0.23304 -0.22075 -0.21553 -0.10371 -0.08722 -0.04476 -0.03412 -0.01264 -0.00319 -0.00037 0.02286 0.03126 0.04038 0.06013 0.07266 0.08502 0.08824 0.09077 0.09523 0.10279 0.11054 0.11753 0.12430 0.13164 0.13264 0.14143 0.14941 0.15247 0.15804 0.16230 0.16413 0.16616 0.16873 0.17285 0.17819 0.18580 0.18842 0.19163 0.19671 0.19723 0.20241 0.21368 0.22575 0.23192 0.24251 0.25281 0.25825 0.26493 0.27008 0.27265 0.27578 0.27865 0.28844 0.29749 0.30156 0.30391 0.31224 0.31964 0.32264 0.32641 0.33278 0.34163 0.34448 0.35011 0.35941 0.36889 0.38439 0.40010 0.41489 0.41990 0.42386 0.44314 0.44992 0.47420 0.48223 0.48712 0.49647 0.50855 0.52447 0.53867 0.54511 0.55786 0.58180 0.58583 0.59591 0.61438 0.62093 0.63795 0.65512 0.66506 0.67812 0.71211 0.72280 0.74661 0.75156 0.76119 0.79274 0.80159 0.80318 0.81075 0.81827 0.84447 0.85105 0.85369 0.86017 0.88273 0.89071 0.89273 0.90298 0.90639 0.93259 0.94860 0.95497 0.96174 0.97557 0.99257 1.00126 1.01348 1.03160 1.04369 1.05247 1.07323 1.08181 1.08515 1.08673 1.09795 1.11208 1.11541 1.12348 1.12981 1.18104 1.20806 1.23825 1.24042 1.28308 1.29226 1.32495 1.43996 1.47552 1.56787 1.65912 1.69930 1.72238 4.63666 4.67782 4.76646 5.06048 5.07639 5.12510 5.13905 5.15394 5.20854 6.22307 7.33823 7.42972 22.37353 22.40136 22.46354 22.46688 22.48320 22.51303 22.58310 22.60408 22.60914 22.63209 31.41933 31.51286 41.43435 41.44789 41.49788 41.50612 41.50853 166.58162 191.56851 191.68684 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 32 33 34 35 36 37 38 39 S S P O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.006199 0.275296 1.069278 -0.510196 -0.489902 -0.200263 -0.584939 -0.268107 -0.056801 -0.089766 -0.741173 -0.259577 -0.224169 -0.004959 -0.269840 -0.260432 -0.647669 -0.659946 -0.084791 -0.496544 0.302004 0.322011 0.229331 0.238777 0.252958 0.225314 0.262106 0.227371 0.209962 0.193369 0.231336 0.249233 0.216509 0.246504 0.231104 0.211670 0.239806 0.201423 0.207513 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 20 S S P O O O O O N N C C C C C C C C C C 0.006199 0.275296 1.069278 -0.510196 -0.489902 -0.200263 -0.584939 -0.268107 -0.056801 -0.089766 -0.117158 0.208531 0.254102 -0.004959 0.219637 0.142899 0.049409 0.029332 -0.084791 0.152198 0.00000 -1.57393428e+00 4.02430040e-01 1.76553111e+00 3.13368864e+02 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