Gaussian 09 GINC-KIMIK2034 CBGUSER 000216831 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 265.20496099999986 0 1 AuxInfo=1/0/N:10,11,12,13,16,14,8,9,15,7,6,4,5,3,2,1/E:(1,2,3,4)(7,8)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s8;s8;s9;s9;s1;s6s7s14;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12177.inp" -scrdir="/scratch/" chk=000216831.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 000216831 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 32 32 31 16 16 16 14 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 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 1 0 0 0 2 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 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 (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 1 1 2 3 3 4 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 16 16 16 3 14 3 4 5 8 9 15 15 16 33 10 11 17 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 34 35 36 2.0848 1.8168 1.9336 1.6389 1.6327 1.4761 1.4763 1.2197 1.3873 1.4771 1.0194 1.5197 1.5232 1.1148 1.5204 1.5224 1.1148 1.0973 1.0978 1.0997 1.0949 1.0979 1.0992 1.0967 1.0965 1.1014 1.0941 1.1001 1.0987 1.5169 1.1156 1.1082 1.1023 1.1092 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 15 15 16 4 4 4 10 10 11 5 5 5 12 12 13 8 8 8 19 19 20 8 8 8 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 1 1 1 15 15 31 6 6 7 7 7 7 34 34 35 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 2 4 5 4 5 5 8 9 16 33 33 10 11 17 11 17 17 12 13 18 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 7 14 14 34 35 36 35 36 36 103.4543 119.1096 101.9045 96.9862 116.5914 116.8727 102.1304 120.2212 120.1416 120.2451 123.1603 116.3267 109.5957 100.6167 109.1982 113.3255 112.1279 111.3178 110.1948 100.5331 108.5034 113.4439 112.127 111.3466 111.2342 112.796 111.5983 106.5493 106.7726 107.5534 111.5437 111.0667 111.2408 108.2898 108.0757 106.4191 111.3493 112.8491 111.2068 107.05 106.9596 107.1129 111.7325 110.6793 111.4709 108.3987 108.325 106.0125 107.9135 105.9073 113.825 108.9377 114.3001 105.5255 122.3418 122.2415 115.3804 110.3211 110.6246 110.8622 107.9597 109.1005 107.8863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 16 16 33 33 15 15 15 33 33 33 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 5 5 5 13 13 13 18 18 18 5 5 5 12 12 12 18 18 18 1 1 31 31 32 32 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 3 3 3 14 14 14 4 4 4 5 5 5 8 8 8 9 9 9 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 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 2 4 5 15 31 32 8 8 8 9 9 9 10 11 17 12 13 18 6 14 6 14 34 35 36 34 35 36 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 7 6 7 6 7 19.7093 149.5745 -106.4093 82.309 -161.1538 -45.6799 -110.0414 21.3741 150.028 173.5893 45.8877 -82.5885 75.4921 -164.8812 -47.6926 70.1876 -169.8409 -52.9266 -4.8966 177.2498 -178.729 3.4174 125.1339 5.7467 -113.898 -60.6253 179.9875 60.3428 158.1132 -82.2314 38.9827 46.6148 166.2703 -72.5157 -80.4494 39.206 160.4201 178.0861 57.1799 -61.1605 -65.015 174.0788 55.7384 62.4733 -58.4329 -176.7733 155.6412 -83.9399 36.458 43.8138 164.2327 -75.3694 -83.3885 37.0304 157.4283 171.6391 50.733 -66.9962 -70.7571 168.3368 50.6077 56.8521 -64.054 178.2168 81.977 -100.1669 -32.5699 145.2861 -150.307 27.549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 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 36 36 36 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= 11026 NPrTT= 52396 LenC2= 9844 LenP2D= 29265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.76D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00155 0.00244 0.00263 0.00348 0.00387 0.00523 0.00676 0.00757 0.00831 0.01187 0.01477 0.02026 0.03478 0.03668 0.03877 0.04170 0.05191 0.05289 0.05585 0.05611 0.05656 0.05724 0.05747 0.05770 0.05821 0.05853 0.06809 0.07207 0.07587 0.07604 0.07989 0.08210 0.11564 0.12451 0.13438 0.13815 0.14770 0.15260 0.15542 0.15691 0.15879 0.15935 0.15988 0.16008 0.16025 0.16043 0.16062 0.16079 0.16124 0.16204 0.16352 0.16445 0.16737 0.17215 0.18035 0.18675 0.18950 0.19723 0.20380 0.20736 0.22036 0.22532 0.25198 0.25386 0.26120 0.26700 0.28932 0.30225 0.30257 0.30473 0.31907 0.32103 0.32126 0.32384 0.32514 0.32806 0.32865 0.33427 0.33452 0.33635 0.33709 0.33796 0.33870 0.33951 0.34013 0.34074 0.34161 0.34295 0.34350 0.34515 0.34887 0.35041 0.35823 0.36021 0.37507 0.43971 0.44906 0.46066 0.48074 0.52084 0.93618 RFO step: Lambda=-1.11949519D-08. 1 2 3 0.00249613 0.00000220 0.00000000 0.00000125 0.00000004 0.00000004 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 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 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 4.31873 3.60014 3.96336 3.28181 3.24863 2.85575 2.87022 2.39771 2.60970 2.77058 1.94407 2.89835 2.89303 2.09560 2.89615 2.89239 2.09616 2.08907 2.08577 2.08618 2.08881 2.08453 2.08603 2.09042 2.08380 2.08594 2.08916 2.08498 2.08576 2.89460 2.08062 2.08800 2.08850 2.08201 2.09152 1.72563 2.03866 1.85191 1.72913 1.99893 2.04847 1.75620 2.09542 2.08850 2.12985 2.06993 2.08092 1.91483 1.81963 1.87145 1.98725 1.93165 1.93242 1.88958 1.82742 1.88367 1.99381 1.93500 1.92784 1.91434 1.94698 1.92784 1.89014 1.89388 1.88942 1.91444 1.93585 1.92775 1.89445 1.89306 1.89743 1.91791 1.93312 1.92459 1.90061 1.89293 1.89393 1.91872 1.93544 1.92292 1.89776 1.89396 1.89426 1.96437 1.80589 1.87632 1.90435 1.97921 1.92593 2.16536 2.12492 1.99290 1.93842 1.88137 1.93948 1.90480 1.90047 1.89861 0.26132 2.51377 -1.95583 1.54522 -2.68468 -0.64661 -1.63712 0.63832 2.85229 3.11911 0.90866 -1.27200 1.44420 -2.70441 -0.65454 1.71764 -2.43198 -0.37792 -0.05330 3.08881 -3.11849 0.02363 2.17153 0.08569 -1.99320 -1.04694 -3.13277 1.07153 3.11092 -1.07809 1.02421 1.07948 -3.10954 -1.00723 -1.11054 0.98362 3.08593 3.13359 1.04108 -1.06389 -1.06336 3.12732 1.02235 1.12626 -0.96625 -3.07122 3.13678 -1.04571 1.05100 1.10849 -3.07400 -0.97729 -1.08327 1.01743 3.11414 -3.10109 1.08294 -1.01460 -1.03706 -3.13622 1.04943 1.15845 -0.94071 -3.03824 1.53163 -1.61047 -0.46250 2.67858 -2.61676 0.52433 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00009 -0.00008 -0.00005 0.00006 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00013 -0.00006 -0.00006 -0.00006 -0.00007 0.00013 -0.00010 0.00005 0.00006 0.00005 -0.00002 -0.00004 -0.00003 0.00008 0.00000 -0.00004 0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00041 -0.00039 -0.00043 0.00033 0.00034 0.00035 -0.00105 -0.00098 -0.00097 0.00063 0.00064 0.00070 -0.00213 -0.00217 -0.00208 0.00071 0.00074 0.00075 0.00002 -0.00003 0.00001 -0.00004 0.00019 0.00020 0.00021 0.00020 0.00020 0.00021 -0.00058 -0.00059 -0.00061 -0.00055 -0.00056 -0.00058 -0.00062 -0.00063 -0.00065 -0.00068 -0.00067 -0.00072 -0.00060 -0.00059 -0.00064 -0.00064 -0.00063 -0.00067 -0.00019 -0.00020 -0.00019 -0.00021 -0.00022 -0.00022 -0.00018 -0.00019 -0.00019 0.00028 0.00029 0.00031 0.00022 0.00023 0.00024 0.00020 0.00022 0.00023 0.00009 0.00013 0.00006 0.00011 0.00006 0.00011 0.00010 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00018 -0.00008 -0.00008 0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00105 -0.00104 -0.00106 0.00065 0.00067 0.00069 0.00026 0.00028 0.00031 0.00013 0.00021 0.00029 0.00002 0.00002 0.00001 -0.00010 -0.00010 -0.00011 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-0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00146 -0.00143 -0.00149 0.00097 0.00101 0.00104 -0.00079 -0.00070 -0.00066 0.00077 0.00084 0.00099 -0.00210 -0.00215 -0.00207 0.00062 0.00064 0.00065 0.00010 0.00007 -0.00010 -0.00014 -0.00022 -0.00019 -0.00021 -0.00001 0.00001 -0.00001 -0.00059 -0.00061 -0.00063 -0.00056 -0.00058 -0.00060 -0.00060 -0.00061 -0.00064 -0.00067 -0.00064 -0.00068 -0.00061 -0.00058 -0.00062 -0.00066 -0.00063 -0.00067 -0.00016 -0.00016 -0.00016 -0.00019 -0.00019 -0.00019 -0.00014 -0.00015 -0.00014 0.00023 0.00022 0.00023 0.00019 0.00018 0.00019 0.00016 0.00015 0.00016 0.00042 0.00045 0.00036 0.00040 0.00037 0.00041 4.31882 3.60013 3.96335 3.28185 3.24863 2.85571 2.87020 2.39773 2.60968 2.77059 1.94408 2.89837 2.89299 2.09559 2.89614 2.89240 2.09615 2.08907 2.08577 2.08617 2.08881 2.08452 2.08603 2.09042 2.08380 2.08594 2.08916 2.08498 2.08576 2.89460 2.08061 2.08801 2.08850 2.08201 2.09152 1.72565 2.03864 1.85217 1.72897 1.99880 2.04861 1.75613 2.09544 2.08849 2.12985 2.06992 2.08094 1.91493 1.81958 1.87143 1.98719 1.93158 1.93251 1.88951 1.82746 1.88373 1.99384 1.93498 1.92780 1.91433 1.94703 1.92784 1.89012 1.89392 1.88938 1.91441 1.93584 1.92777 1.89445 1.89305 1.89746 1.91794 1.93308 1.92459 1.90061 1.89292 1.89396 1.91873 1.93543 1.92290 1.89776 1.89396 1.89427 1.96434 1.80594 1.87632 1.90436 1.97917 1.92593 2.16537 2.12491 1.99291 1.93842 1.88136 1.93948 1.90479 1.90047 1.89863 0.25986 2.51234 -1.95732 1.54619 -2.68367 -0.64557 -1.63791 0.63762 2.85163 3.11988 0.90950 -1.27101 1.44209 -2.70655 -0.65660 1.71826 -2.43133 -0.37727 -0.05319 3.08888 -3.11859 0.02348 2.17131 0.08550 -1.99341 -1.04695 -3.13276 1.07152 3.11033 -1.07870 1.02357 1.07892 -3.11011 -1.00783 -1.11114 0.98301 3.08529 3.13292 1.04044 -1.06457 -1.06397 3.12673 1.02173 1.12560 -0.96688 -3.07189 3.13662 -1.04588 1.05084 1.10830 -3.07419 -0.97747 -1.08341 1.01728 3.11400 -3.10087 1.08316 -1.01436 -1.03688 -3.13603 1.04963 1.15860 -0.94055 -3.03808 1.53205 -1.61002 -0.46214 2.67898 -2.61639 0.52473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.009453 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.706409e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 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 16 16 16 3 14 3 4 5 8 9 15 15 16 33 10 11 17 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 34 35 36 2.2854 1.9051 2.0973 1.7367 1.7191 1.5112 1.5189 1.2688 1.381 1.4661 1.0288 1.5337 1.5309 1.1089 1.5326 1.5306 1.1092 1.1055 1.1037 1.104 1.1054 1.1031 1.1039 1.1062 1.1027 1.1038 1.1055 1.1033 1.1037 1.5318 1.101 1.1049 1.1052 1.1018 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 15 15 16 4 4 4 10 10 11 5 5 5 12 12 13 8 8 8 19 19 20 8 8 8 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 1 1 1 15 15 31 6 6 7 7 7 7 34 34 35 1 3 3 3 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 2 4 5 4 5 5 8 9 16 33 33 10 11 17 11 17 17 12 13 18 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 7 14 14 34 35 36 35 36 36 98.8711 116.8066 106.1066 99.072 114.5305 117.3689 100.623 120.0589 119.662 122.0314 118.5981 119.2279 109.7115 104.2571 107.2262 113.8609 110.6755 110.7192 108.2649 104.7035 107.9265 114.2368 110.8672 110.4573 109.6838 111.5538 110.4573 108.2973 108.5111 108.2558 109.6892 110.916 110.4519 108.5439 108.4642 108.7148 109.8884 110.7596 110.2709 108.8967 108.4571 108.5142 109.9344 110.8923 110.1749 108.7337 108.5156 108.5333 112.5502 103.4696 107.5051 109.1111 113.4001 110.3474 124.066 121.7492 114.1847 111.0634 107.7946 111.1238 109.1372 108.8887 108.7823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 16 16 33 33 15 15 15 33 33 33 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 5 5 5 13 13 13 18 18 18 5 5 5 12 12 12 18 18 18 1 1 31 31 32 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 3 3 3 14 14 14 4 4 4 5 5 5 8 8 8 9 9 9 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 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 2 4 5 15 31 32 8 8 8 9 9 9 10 11 17 12 13 18 6 14 6 14 34 35 36 34 35 36 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 7 6 7 6 14.9725 144.0283 -112.0606 88.5345 -153.8207 -37.048 -93.8 36.5729 163.424 178.7116 52.0624 -72.8801 82.7463 -154.9512 -37.5022 98.4138 -139.3419 -21.653 -3.0538 176.9761 -178.6762 1.3537 124.4193 4.9098 -114.2018 -59.985 -179.4945 61.3939 178.2428 -61.7703 58.6827 61.8498 -178.1633 -57.7103 -63.6294 56.3575 176.8105 179.5414 59.6493 -60.9564 -60.926 179.182 58.5762 64.53 -55.362 -175.9678 179.724 -59.9149 60.218 63.5116 -176.1273 -55.9944 -62.0667 58.2944 178.4272 -177.6795 62.0476 -58.1322 -59.4193 -179.6921 60.128 66.3743 -53.8986 -174.0784 87.756 -92.2731 -26.4994 153.4715 -149.9293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.20496099999986 AuxInfo=1/0/N:10,11,12,13,16,14,8,9,15,7,6,4,5,3,2,1/E:(1,2,3,4)(7,8)(12,13)/CRV:9.3,11.1,14.4,15.1/rA:36SS1P4OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s4;s5;s8;s8;s9;s9;s1;s6s7s14;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.465208 0.000000 2.084803 1.933647 0.000000 2.905496 3.043341 1.638869 0.000000 2.800023 3.042817 1.632697 2.544829 0.000000 3.314816 5.139427 4.535700 5.913705 4.425245 0.000000 3.529208 3.483306 3.658826 5.285697 3.713131 2.285330 0.000000 3.934289 3.324878 2.701882 1.476124 3.889437 7.018304 6.200966 0.000000 4.250538 3.476950 2.695535 3.325539 1.476319 5.536760 4.456769 4.446082 0.000000 3.824616 3.788001 3.307479 2.448085 4.760057 6.965122 6.371694 1.519698 5.605525 0.000000 5.019728 4.715478 3.873633 2.308126 4.671450 8.183171 7.510440 1.523165 5.026977 2.542162 0.000000 4.983066 4.102082 3.259176 3.123266 2.457845 6.850539 5.837780 4.002013 1.520434 5.395085 4.157520 0.000000 4.936156 4.781384 3.875853 4.564498 2.306309 5.519759 4.780555 5.826578 1.522434 6.924545 6.295754 2.543891 0.000000 1.816784 3.499402 3.067513 4.321747 3.832633 2.400539 2.455554 5.099173 5.114114 4.782449 6.418918 6.132874 5.737725 0.000000 2.701294 3.975650 3.615969 5.098226 3.785837 1.219666 1.387341 6.086443 4.888772 6.046501 7.352394 6.170588 5.171567 1.516898 0.000000 4.761755 4.592200 4.764722 6.377758 4.377788 2.796358 1.477083 7.390828 4.799088 7.721793 8.613221 6.295886 4.725987 3.838867 2.484124 0.000000 4.467610 2.843733 2.867582 2.122295 4.046943 7.270765 6.108625 1.114849 4.331008 2.197436 2.190337 3.902976 5.818478 5.354307 6.234529 7.241394 0.000000 4.596745 2.985305 2.886811 3.780383 2.113480 5.606878 4.104432 4.679043 1.114761 5.786819 5.453133 2.198006 2.189989 5.109725 4.821572 4.392882 4.317366 0.000000 4.888719 4.671910 4.368692 3.382077 5.793920 8.019342 7.406222 2.172919 6.542393 1.097332 2.718215 6.173768 7.897020 5.786232 7.095507 8.767489 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3.175173 0.000000 5.845907 4.715234 4.104542 2.637708 4.732689 9.021305 7.737028 2.183184 4.604514 3.520968 1.103085 4.105747 6.117059 7.010763 7.943676 8.792277 2.508263 4.256313 3.840650 4.360125 3.823229 1.792804 0.000000 5.482754 5.521690 4.375978 2.642491 5.051559 8.957505 8.113841 2.177911 5.328824 2.821555 1.103879 4.691271 6.829892 6.934189 8.019670 9.273458 3.101172 5.294679 3.196854 3.826031 2.619094 1.792550 1.793528 0.000000 6.347420 5.495029 4.555653 4.310661 3.442513 8.451856 7.037138 5.404724 2.173925 6.720362 5.236354 1.106202 2.858736 7.500534 7.611929 7.415142 5.616438 2.540611 7.543778 7.072924 6.795825 6.215177 4.464286 5.288881 0.000000 5.096494 4.679510 3.372302 2.667338 2.722104 7.782338 6.570154 3.770393 2.182374 5.005305 3.634796 1.102700 3.520527 6.461640 6.892488 7.278791 4.192275 2.527800 5.848710 5.434380 5.014016 4.689374 3.076024 3.603568 1.797145 0.000000 5.325983 5.598255 4.078887 3.889530 2.717706 7.507120 6.540725 5.248338 2.177029 6.270307 5.290920 1.103833 2.805731 6.726375 6.839081 6.984661 5.713902 3.103039 7.235257 6.526414 6.123286 6.376300 4.842582 5.081903 1.793123 1.790925 0.000000 6.367123 5.329038 4.825590 5.502759 3.398171 7.292626 5.715614 6.755768 2.172264 7.948590 7.103687 2.826636 1.105534 6.996012 6.580537 5.605808 6.712857 2.561727 8.861295 7.944961 8.174765 8.091983 6.444268 7.326704 2.666842 3.845652 3.143371 0.000000 5.178527 4.276345 3.928626 5.111245 2.671182 5.602432 3.957556 6.373799 2.182766 7.363883 7.096235 3.523524 1.103326 5.475103 4.888420 3.821606 6.239313 2.494858 8.307893 7.121984 7.675483 8.069483 6.642972 7.402007 3.853388 4.349860 3.820532 1.795282 0.000000 5.286339 5.363766 4.310656 5.110554 2.626709 6.139768 5.053266 6.552203 2.173983 7.487577 7.072436 2.835077 1.103735 6.093677 5.623134 5.011342 6.712549 3.095238 8.511773 7.376636 7.546009 8.139811 6.648310 7.113247 3.241959 3.820160 2.619615 1.793162 1.791568 0.000000 2.412232 4.517532 4.111555 5.272642 5.080889 2.605832 3.325102 5.712556 6.482080 5.184114 7.200384 7.470564 6.986315 1.101015 2.159360 4.612923 5.702720 6.585801 5.889173 4.139579 5.484751 7.776381 7.713684 7.447301 8.473049 7.336501 7.595743 8.047178 6.529246 7.050749 0.000000 2.473183 2.800462 3.019690 4.352540 4.246349 3.323608 2.614698 4.703499 5.430633 4.555882 6.216837 6.543160 6.052558 1.104920 2.216182 4.070108 4.414894 5.278257 5.231054 3.594009 5.153778 6.773848 6.574089 6.688028 7.441428 6.390848 6.909619 7.022636 5.546803 6.383158 1.810826 0.000000 3.535558 2.552325 3.157209 4.867724 3.577224 3.239859 1.028757 5.622795 4.363162 6.041597 6.948372 5.793068 4.500536 2.549424 2.079798 2.163523 5.216592 4.173040 6.827424 5.322201 6.627682 7.672523 6.945126 7.470429 6.509288 6.005592 6.212962 5.372181 3.709745 4.959710 3.558866 2.321034 0.000000 5.702836 4.899924 5.577803 7.303092 5.486051 3.668164 2.129712 8.150507 5.970729 8.591825 9.418374 7.482976 5.451043 4.488710 3.246141 1.105184 7.709508 5.863090 9.372087 7.837005 9.141149 10.165903 9.304790 9.927113 8.026250 7.969807 7.792586 6.117723 4.388038 5.793595 5.225748 4.512112 2.557280 0.000000 5.094508 5.538483 5.572715 7.276731 5.293909 2.396260 2.085832 8.288672 6.065869 8.549459 9.580803 7.457636 5.490952 4.055194 2.539983 1.101753 8.073587 6.268176 9.434086 7.751838 8.904825 10.411635 9.580697 9.907595 8.143546 7.968814 7.520712 6.322508 4.567990 5.492902 4.631842 4.516220 3.017251 1.798235 0.000000 5.054524 4.712552 4.805615 6.467506 4.223340 3.594585 2.131689 7.570193 4.639173 8.138533 8.704711 6.086802 3.902910 4.426360 3.189720 1.106786 7.313593 4.790340 9.049476 7.516221 8.534194 9.583703 8.522361 9.075096 6.634425 6.709889 6.257076 4.632376 2.889074 4.084554 5.305936 4.666836 2.566819 1.799552 1.795568 0.000000 0.4613329 0.2684790 0.2083437 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 52396 LenC2= 9713 LenP2D= 28534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.28D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1771.16799497387 -1770.57297523760 0.595019736268 -1771.34286884304 -0.769893605439 -1771.48937308379 -0.146504240746 -1771.60396129549 -0.114588211700 -1771.68132925697 -0.077367961488 -1771.68749865600 -0.006169399023 -1771.68839892302 -0.000900267026 -1771.68848977208 -0.000090849055 -1771.68850067601 -0.000010903934 -1771.68876507370 -0.000264397689 -1771.68876324480 0.000001828901 -1771.68876616987 -0.000002925075 -1771.68876631772 -0.000000147844 -1771.68876637956 -0.000000061838 -1771.68876638091 -0.000000001356 -1771.68876638127 -0.000000000355 -1771.68876638128 -0.000000000011 -1771.68876638137 -0.000000000088 -1771.68876638 19 1.766737699996e+03 -7.608001969139e+03 2.358021741326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32580636e+00 5.02194470e-01 -1.24482841e+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 16 16 15 8 8 8 7 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 1 -0.003891490 -0.032612259 0.049155171 0.009071381 -0.010553999 -0.074208639 0.007710310 -0.006985395 0.007776865 -0.030691752 0.004810161 0.012757744 0.013932465 0.030534489 0.015025038 0.041773990 0.004315437 0.054616269 0.011172656 0.009448431 0.001594551 -0.014499285 0.002670091 0.005015277 0.007593147 0.011827219 0.004697882 0.000628120 -0.011598964 -0.002508493 -0.008032853 0.002075774 0.000410179 -0.010859289 0.003054811 -0.000443128 0.006266428 0.005713954 0.001208238 0.016314886 -0.020982926 -0.012586476 -0.022840582 -0.005727526 -0.055365347 0.001641965 -0.001728020 0.001750586 0.000774263 -0.002220029 0.004278463 -0.001533838 0.000254020 0.003370922 -0.005785720 -0.000293536 -0.002326192 0.004559432 0.000390804 -0.002782223 -0.000029565 0.002479768 0.003556608 -0.005002643 -0.002835384 -0.003875597 0.000771025 0.003808296 -0.002357026 0.001683699 -0.003457893 0.002446445 0.001800802 0.006096309 -0.002079401 -0.001752032 -0.003552240 -0.004196623 0.002634450 -0.000853978 0.002201906 -0.000731946 0.006464046 -0.003736765 0.002178022 -0.001538204 -0.002550172 -0.004361007 -0.000410846 0.002293981 -0.002198561 0.009193668 -0.000112867 -0.004241870 0.006923783 0.001526965 -0.007275288 -0.004041887 0.001069216 0.000767026 0.000447483 -0.002248223 -0.006244949 -0.003760548 -0.002454043 -0.001301398 0.002645092 -0.000921092 0.074208639 0.014553642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1771.73400282741 -1771.73415153816 -0.000148710747 -1771.73415070195 0.000000836202 -1771.73441902243 -0.000268320481 -1771.73441888533 0.000000137109 -1771.73441931363 -0.000000428301 -1771.73441997139 -0.000000657761 -1771.73442000242 -0.000000031035 -1771.73442000650 -0.000000004082 -1771.73442000693 -0.000000000421 -1771.73442000705 -0.000000000123 -1771.73442000710 -0.000000000048 -1771.73442000705 0.000000000049 -1771.73442001 13 1.765318666953e+03 -7.456176157556e+03 2.282962424677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 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 -88.116010 -88.078481 -76.505271 -18.807307 -18.804785 -18.726904 -14.021819 -9.999226 -9.976293 -9.975725 -9.946135 -9.922050 -9.901659 -9.898312 -9.898233 -9.894627 -7.715778 -7.678943 -6.475567 -5.739334 -5.735066 -5.724416 -5.704987 -5.691904 -5.691510 -4.692065 -4.691870 -4.690924 -0.968190 -0.939398 -0.936156 -0.837077 -0.747818 -0.726656 -0.717565 -0.679922 -0.650355 -0.637019 -0.633572 -0.607485 -0.571073 -0.542512 -0.525651 -0.511099 -0.477355 -0.461544 -0.444835 -0.423772 -0.420303 -0.413870 -0.402561 -0.397612 -0.391655 -0.388038 -0.376270 -0.358868 -0.357783 -0.354916 -0.352825 -0.351649 -0.345088 -0.338300 -0.332520 -0.329047 -0.324991 -0.318962 -0.301511 -0.297476 -0.290551 -0.266051 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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 -88.11601 -88.07848 -76.50527 -18.80731 -18.80479 -18.72690 -14.02182 -9.99923 -9.97629 -9.97572 -9.94614 -9.92205 -9.90166 -9.89831 -9.89823 -9.89463 -7.71578 -7.67894 -6.47557 -5.73933 -5.73507 -5.72442 -5.70499 -5.69190 -5.69151 -4.69206 -4.69187 -4.69092 -0.96819 -0.93940 -0.93616 -0.83708 -0.74782 -0.72666 -0.71757 -0.67992 -0.65035 -0.63702 -0.63357 -0.60749 -0.57107 -0.54251 -0.52565 -0.51110 -0.47735 -0.46154 -0.44483 -0.42377 -0.42030 -0.41387 -0.40256 -0.39761 -0.39166 -0.38804 -0.37627 -0.35887 -0.35778 -0.35492 -0.35282 -0.35165 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0.85541 1.11036 1.19233 1.07197 0.31164 0.42848 0.33307 1.15918 0.83120 0.82805 0.69284 1.01783 1.02964 1.05737 0.20580 0.23516 0.28603 1.17455 0.81409 0.75318 0.53465 0.80265 0.81288 0.89251 0.02489 0.03811 0.12854 1.17457 0.81408 0.75464 0.53294 0.89627 0.69577 0.91093 0.04981 0.00686 0.12922 1.17424 0.81436 0.72803 0.67500 0.93186 0.86654 0.91972 0.22263 0.11909 0.19961 1.17424 0.81432 0.72781 0.68276 0.86370 0.91817 0.93346 0.12317 0.20040 0.22461 1.17424 0.81434 0.72818 0.68037 0.88410 0.92139 0.91235 0.15501 0.19334 0.19069 1.17424 0.81432 0.72852 0.68111 0.88280 0.89695 0.93516 0.14896 0.16217 0.22983 1.17436 0.81410 0.71988 0.83966 0.83108 0.91261 0.90018 0.13973 0.26068 0.24105 1.17457 0.81424 0.79155 0.19975 0.85748 0.81708 0.80107 0.05219 0.09579 0.07192 1.17424 0.81446 0.73235 0.69499 0.85242 0.87376 0.96584 0.13867 0.14526 0.21056 0.51227 0.25358 0.51451 0.26735 0.50723 0.28027 0.50844 0.25740 0.50719 0.26391 0.50690 0.28207 0.50941 0.26025 0.50761 0.26285 0.50715 0.28777 0.50787 0.23864 0.50773 0.26404 0.50693 0.28617 0.50978 0.26255 0.50708 0.25844 0.50253 0.18305 0.50028 0.20238 0.48248 0.19762 0.51114 0.26186 0.50345 0.22206 0.51084 0.26384 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 S S P O O O N 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 H 0.107569 -0.300652 0.603124 -0.477124 -0.459435 -0.269070 -0.343098 0.023960 0.034919 -0.651077 -0.662649 -0.653992 -0.654066 -0.833326 0.324344 -0.602549 0.234158 0.218141 0.212498 0.234162 0.228905 0.211027 0.230344 0.229547 0.205080 0.253498 0.228229 0.206898 0.227672 0.234484 0.314417 0.297344 0.319900 0.227006 0.274498 0.225316 0.00000 -1.73567320e+00 8.18817878e-01 -1.07175736e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4116 2.0812 -2.7241 5.5870 -122.9609 -108.8257 -129.9729 10.7264 -9.5068 2.2544 -2.3744 11.7608 -9.3864 10.7264 -9.5068 2.2544 -101.9508 61.9857 2.1146 -18.3164 44.8072 -53.5091 -9.3361 21.5952 -4.2707 9.2063 -4418.6498 -2263.5231 -845.9389 354.3585 -162.8609 43.8452 20.1031 -34.7364 25.9175 -1141.6812 -889.1386 -550.2784 62.5024 -7.7637 44.6989 0 -1771.73442 3.203E-9 7.548E-6 -1.7652832,8.7438439,-6.9785607,7.974783,-7.0680675,1.6760935 C01 [X(C9H20N1O3P1S2)] -1.7356732 0.8188179 -1.0717574 @ 0.000019138 -0.000004086 0.000002553 -0.000004938 -0.000005590 0.000002964 0.000002465 0.000009170 -0.000009908 -0.000001867 -0.000016627 0.000001061 -0.000008122 0.000005521 0.000004630 0.000001434 0.000000743 -0.000009590 -0.000000105 0.000002890 -0.000003226 -0.000026429 0.000044841 -0.000017565 0.000004480 -0.000008017 0.000005573 -0.000002275 -0.000008122 0.000004547 0.000011269 -0.000004228 0.000004416 -0.000001296 -0.000004837 0.000009714 -0.000000077 0.000003497 0.000001632 -0.000001271 0.000001073 -0.000005331 0.000002302 -0.000001696 -0.000009902 -0.000001183 0.000003798 -0.000005573 0.000000659 -0.000006610 0.000003878 -0.000001778 0.000004792 0.000006947 -0.000000447 -0.000001416 -0.000001254 0.000003862 -0.000005204 0.000004316 0.000012216 -0.000002637 -0.000003196 0.000000344 -0.000001515 0.000005011 0.000000566 -0.000001663 0.000006531 -0.000001753 -0.000010058 0.000011609 -0.000000868 -0.000000341 0.000008771 0.000001108 -0.000000550 0.000005077 0.000002164 -0.000003373 0.000006721 -0.000001495 0.000000930 0.000006390 -0.000000667 0.000001008 0.000001079 0.000002042 -0.000003277 0.000003068 0.000001555 0.000000311 -0.000009773 -0.000003545 0.000003000 -0.000007770 -0.000004349 0.000002915 -0.000003266 -0.000000610 0.000003435 -0.000006459 0.000000186 0.000000870 -0.000007918 -0.000002716 0.000001049 -0.000005758 265.20496099999986 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,3,2;16,14,15,7,6,1/E:(1,2,3,4)(5,6)(7,8);/CRV:10.1;3.3,5.1,6.1/rA:36S1S1POOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s8;s8;s9;s9;s1;s6s7s14;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216831 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H20NO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.20496099999986 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,3,2;16,14,15,7,6,1/E:(1,2,3,4)(5,6)(7,8);/CRV:10.1;3.3,5.1,6.1/rA:36S1S1POOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s8;s8;s9;s9;s1;s6s7s14;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16683.inp" -scrdir="/scratch/" chk=000216831-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 000216831 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 32 32 31 16 16 16 14 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 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 1 0 0 0 2 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 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 (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| 0.000206 0.000056 0.100998 0.028601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.1606459627 224 500 224 76 76 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 36 36 36 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 0 265.20496099999986 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,3,2;16,14,15,7,6,1/E:(1,2,3,4)(5,6)(7,8);/CRV:10.1;3.3,5.1,6.1/rA:36S1S1POOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s8;s8;s9;s9;s1;s6s7s14;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734291 0.000000 2.285376 2.097318 0.000000 3.231266 3.230967 1.736658 0.000000 3.068744 3.266354 1.719098 2.659324 0.000000 3.563160 5.365117 4.945678 6.475000 5.110259 0.000000 3.585642 3.528003 3.757349 5.485722 3.954632 2.340950 0.000000 4.085878 3.558338 2.815813 1.511197 4.086667 7.356550 6.342124 0.000000 4.561336 3.739935 2.801171 3.334399 1.518856 6.351667 4.864895 4.633491 0.000000 3.869317 4.325591 3.492361 2.489894 4.915239 7.214532 6.625045 1.533738 5.783899 0.000000 5.407494 4.778281 4.013600 2.401453 4.899863 8.753113 7.689266 1.530927 5.101012 2.568217 0.000000 5.284489 4.855809 3.620488 3.411698 2.472813 7.539092 6.277184 4.662474 1.532577 5.865976 4.692875 0.000000 5.301353 4.630865 3.922474 4.771971 2.414483 6.260213 4.790812 6.105950 1.530585 7.174891 6.631164 2.572427 0.000000 1.905114 3.558807 3.193001 4.558505 4.116928 2.449805 2.446765 5.144134 5.461203 4.903502 6.623871 6.534113 5.952263 0.000000 2.865996 4.105183 3.876904 5.479267 4.255735 1.268816 1.380993 6.297683 5.469362 6.274957 7.714389 6.716660 5.554546 1.531758 0.000000 4.849346 4.633391 4.904746 6.631785 4.680337 2.876381 1.466129 7.602117 5.319506 8.003476 8.863764 6.783379 4.811863 3.837781 2.490869 0.000000 4.390788 2.884798 2.862935 2.122747 4.274799 7.324481 6.048759 1.108945 4.695400 2.187042 2.185123 4.973228 6.111793 5.064833 6.168777 7.296182 0.000000 4.870404 3.106732 2.786467 3.329115 2.138802 6.645099 4.868008 4.365940 1.109241 5.644360 4.847258 2.188675 2.181717 5.529807 5.621700 5.383958 4.186259 0.000000 4.867020 4.956847 4.463017 3.450175 5.941337 8.080349 7.458867 2.171788 6.716058 1.105488 2.836574 6.766160 8.137054 5.697682 7.122841 8.861952 2.545522 6.466083 0.000000 3.151112 3.917243 3.198251 2.773697 4.758254 6.299484 5.836708 2.194177 5.815652 1.103740 3.526056 6.152154 7.082182 3.939506 5.380671 7.262178 2.526385 5.688377 1.790667 0.000000 3.948575 5.134187 3.903434 2.732305 5.078135 7.439108 7.102739 2.180512 6.008445 1.103956 2.815796 5.894837 7.380367 5.287150 6.626956 8.449156 3.103312 6.055888 1.793253 1.788956 0.000000 6.197392 5.376752 4.897501 3.384488 5.930522 9.523247 8.452631 2.169289 6.122311 2.828639 1.105352 5.745874 7.650621 7.277732 8.460146 9.675968 2.549634 5.766407 2.648464 3.842419 3.175173 0.000000 5.845907 4.715233 4.104542 2.637708 4.732689 9.021305 7.737028 2.183184 4.604513 3.520968 1.103085 4.105747 6.117059 7.010763 7.943675 8.792276 2.508263 4.256312 3.840649 4.360125 3.823229 1.792804 0.000000 5.482754 5.521690 4.375977 2.642491 5.051559 8.957505 8.113841 2.177911 5.328824 2.821554 1.103878 4.691271 6.829892 6.934189 8.019669 9.273457 3.101171 5.294679 3.196853 3.826031 2.619094 1.792551 1.793529 0.000000 6.347421 5.495029 4.555653 4.310661 3.442514 8.451856 7.037138 5.404724 2.173925 6.720362 5.236354 1.106202 2.858735 7.500534 7.611929 7.415142 5.616438 2.540611 7.543778 7.072924 6.795826 6.215178 4.464287 5.288882 0.000000 5.096495 4.679511 3.372302 2.667338 2.722103 7.782337 6.570154 3.770393 2.182373 5.005305 3.634796 1.102700 3.520526 6.461640 6.892488 7.278790 4.192275 2.527799 5.848710 5.434381 5.014017 4.689375 3.076025 3.603569 1.797145 0.000000 5.325983 5.598255 4.078887 3.889530 2.717706 7.507120 6.540726 5.248337 2.177029 6.270307 5.290919 1.103833 2.805731 6.726375 6.839081 6.984661 5.713901 3.103039 7.235257 6.526414 6.123286 6.376300 4.842582 5.081903 1.793124 1.790924 0.000000 6.367123 5.329038 4.825590 5.502758 3.398172 7.292626 5.715614 6.755768 2.172263 7.948590 7.103687 2.826635 1.105534 6.996012 6.580537 5.605808 6.712857 2.561727 8.861295 7.944962 8.174765 8.091984 6.444267 7.326704 2.666842 3.845652 3.143372 0.000000 5.178527 4.276346 3.928626 5.111245 2.671182 5.602432 3.957556 6.373799 2.182766 7.363883 7.096235 3.523524 1.103327 5.475103 4.888420 3.821606 6.239313 2.494858 8.307893 7.121984 7.675483 8.069484 6.642972 7.402007 3.853388 4.349860 3.820533 1.795282 0.000000 5.286339 5.363767 4.310656 5.110554 2.626709 6.139768 5.053265 6.552203 2.173983 7.487577 7.072436 2.835077 1.103735 6.093677 5.623133 5.011341 6.712549 3.095238 8.511773 7.376637 7.546009 8.139812 6.648310 7.113248 3.241960 3.820160 2.619616 1.793162 1.791568 0.000000 2.412231 4.517533 4.111555 5.272642 5.080889 2.605832 3.325102 5.712556 6.482081 5.184114 7.200383 7.470564 6.986315 1.101015 2.159359 4.612922 5.702720 6.585801 5.889174 4.139579 5.484751 7.776381 7.713684 7.447301 8.473049 7.336501 7.595743 8.047177 6.529246 7.050748 0.000000 2.473183 2.800462 3.019690 4.352540 4.246349 3.323608 2.614699 4.703498 5.430634 4.555882 6.216836 6.543160 6.052558 1.104920 2.216182 4.070108 4.414894 5.278257 5.231054 3.594008 5.153777 6.773848 6.574088 6.688027 7.441429 6.390848 6.909619 7.022636 5.546803 6.383158 1.810826 0.000000 3.535558 2.552325 3.157209 4.867724 3.577225 3.239859 1.028757 5.622796 4.363163 6.041597 6.948372 5.793068 4.500537 2.549423 2.079797 2.163522 5.216592 4.173041 6.827424 5.322201 6.627682 7.672524 6.945126 7.470429 6.509288 6.005592 6.212962 5.372181 3.709745 4.959710 3.558866 2.321034 0.000000 5.702836 4.899924 5.577803 7.303092 5.486051 3.668165 2.129712 8.150507 5.970729 8.591825 9.418374 7.482975 5.451043 4.488710 3.246142 1.105184 7.709508 5.863090 9.372087 7.837005 9.141148 10.165904 9.304790 9.927113 8.026250 7.969806 7.792586 6.117722 4.388038 5.793595 5.225748 4.512112 2.557280 0.000000 5.094508 5.538484 5.572716 7.276731 5.293909 2.396260 2.085832 8.288673 6.065869 8.549459 9.580803 7.457636 5.490952 4.055194 2.539984 1.101753 8.073587 6.268177 9.434086 7.751838 8.904825 10.411636 9.580697 9.907595 8.143547 7.968814 7.520713 6.322508 4.567990 5.492902 4.631842 4.516220 3.017251 1.798235 0.000000 5.054524 4.712553 4.805615 6.467505 4.223341 3.594585 2.131689 7.570193 4.639174 8.138533 8.704711 6.086802 3.902911 4.426360 3.189720 1.106786 7.313593 4.790341 9.049476 7.516221 8.534194 9.583704 8.522361 9.075096 6.634426 6.709889 6.257077 4.632377 2.889074 4.084554 5.305936 4.666836 2.566819 1.799551 1.795568 0.000000 C9H20NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:10,11,12,13,8,9,4,5,3,2;16,14,15,7,6,1/E:(1,2,3,4)(5,6)(7,8);/CRV:10.1;3.3,5.1,6.1/rA:36S1S1POOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;s4;s5;s8;s8;s9;s9;s1;s6s7s14;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4613328 0.2684790 0.2083437 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= 11026 NPrTT= 52396 LenC2= 9713 LenP2D= 28534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.28D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1771.19223099686 -1770.51347142737 0.678759569489 -1771.30427969921 -0.790808271835 -1771.49619170826 -0.191912009056 -1771.62898445570 -0.132792747440 -1771.72364762985 -0.094663174146 -1771.73268004183 -0.009032411984 -1771.73424492659 -0.001564884757 -1771.73436072499 -0.000115798406 -1771.73438631800 -0.000025593008 -1771.73449318119 -0.000106863188 -1771.73448957825 0.000003602937 -1771.73449444931 -0.000004871057 -1771.73449439311 0.000000056205 -1771.73449453978 -0.000000146670 -1771.73449455296 -0.000000013184 -1771.73449455359 -0.000000000634 -1771.73449455370 -0.000000000106 -1771.73449455363 0.000000000069 -1771.73449455370 -0.000000000070 -1771.73449455 20 1.765318412928e+03 -7.456175207454e+03 2.282961654009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238439. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.91D+02 6.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.24D+02 2.77D+00. 108 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.46D+00 1.53D-01. 108 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.96D-04 2.20D-03. 60 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.52D-08 1.63D-05. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.74D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.96D-16 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.587 5.297 180.704 2.683 10.706 161.072 329.644 33.922 293.810 18.115 45.681 415.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2358.800S 2017-11-21T22:41:26.000+01:00 -88.11604 -88.07849 -76.50528 -18.80731 -18.80480 -18.72691 -14.02182 -9.99923 -9.97629 -9.97573 -9.94615 -9.92205 -9.90166 -9.89832 -9.89822 -9.89463 -7.71580 -7.67895 -6.47558 -5.73935 -5.73509 -5.72444 -5.70499 -5.69191 -5.69151 -4.69207 -4.69188 -4.69093 -0.96820 -0.93940 -0.93616 -0.83708 -0.74783 -0.72666 -0.71757 -0.67993 -0.65036 -0.63701 -0.63358 -0.60749 -0.57108 -0.54251 -0.52566 -0.51110 -0.47736 -0.46155 -0.44484 -0.42378 -0.42030 -0.41387 -0.40257 -0.39761 -0.39166 -0.38804 -0.37628 -0.35887 -0.35778 -0.35492 -0.35283 -0.35165 -0.34509 -0.33830 -0.33252 -0.32904 -0.32500 -0.31897 -0.30152 -0.29747 -0.29056 -0.26606 -0.26185 -0.23830 -0.23139 -0.22563 -0.21038 -0.19674 -0.11514 -0.05764 -0.04207 -0.03367 -0.00524 0.03346 0.06350 0.07014 0.07798 0.08551 0.09650 0.09682 0.10237 0.10579 0.11377 0.11754 0.12843 0.13613 0.13976 0.14375 0.14590 0.15470 0.15678 0.16129 0.16672 0.17309 0.17741 0.17941 0.18215 0.18616 0.18790 0.19062 0.20371 0.21050 0.22177 0.22691 0.25370 0.26231 0.26556 0.26976 0.27339 0.27784 0.28640 0.29245 0.29973 0.31118 0.31409 0.32007 0.32477 0.33232 0.34172 0.34803 0.35300 0.35475 0.36047 0.37792 0.39149 0.40632 0.42216 0.43375 0.44380 0.44911 0.45388 0.46460 0.48348 0.49701 0.51190 0.55696 0.57368 0.58452 0.59910 0.60828 0.61428 0.63961 0.66551 0.67507 0.67967 0.70353 0.73106 0.75953 0.78011 0.79401 0.80950 0.83279 0.83291 0.87171 0.88142 0.89482 0.90913 0.91148 0.93096 0.95750 0.96783 0.97683 0.98934 1.00846 1.02828 1.03339 1.04281 1.05279 1.06155 1.07719 1.08656 1.10473 1.10714 1.11376 1.12368 1.13039 1.15538 1.15742 1.17642 1.22980 1.24422 1.25104 1.26671 1.28631 1.34905 1.52030 1.62182 1.66525 4.57673 4.70605 4.73205 5.11127 5.14078 5.14428 5.16786 5.19198 5.21022 6.25397 7.31972 7.37793 22.40034 22.45458 22.45828 22.54622 22.58786 22.61040 22.61334 22.62023 22.62806 31.46673 41.42585 41.48288 41.55229 166.62020 191.52766 191.60444 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 S S P O O O N 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 H 0.107475 -0.300738 0.603132 -0.477010 -0.459533 -0.269110 -0.343106 0.023966 0.034912 -0.650944 -0.662769 -0.653775 -0.654053 -0.833436 0.324456 -0.602559 0.234181 0.218137 0.212447 0.234162 0.228860 0.211057 0.230375 0.229577 0.205048 0.253451 0.228186 0.206904 0.227667 0.234475 0.314468 0.297391 0.319896 0.227005 0.274498 0.225305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S P O O O N C C C C C C C C C 0.107475 -0.300738 0.603132 -0.477010 -0.459533 -0.269110 -0.023210 0.258148 0.253049 0.024525 0.008240 0.032911 0.014993 -0.221577 0.324456 0.124248 0.00000 1.78994122e+00 7.18176548e-01 1.05405601e+00 2.10587317e+02 5.29675655e+00 1.80704217e+02 2.68345416e+00 1.07060105e+01 1.61072267e+02 -5.5020 -0.0035 -0.0029 -0.0024 4.9251 6.4408 13.7332 14.7855 28.6156 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2265 13.8354 28.2267 41.2308 49.1688 59.9458 74.6046 87.4127 93.7306 117.6297 129.5908 137.1038 162.2025 168.0602 181.5797 186.0548 200.3243 222.4528 228.2014 247.8057 261.6678 289.3126 293.6098 326.8247 338.8246 368.9079 404.8832 409.6486 419.3184 452.1138 471.5822 527.6417 539.5474 653.4475 660.0819 672.7625 703.7122 746.3264 816.4490 830.8837 837.4901 892.1422 896.9190 902.4522 927.5477 927.9852 937.0120 937.1381 1067.8598 1089.6682 1096.6356 1118.4692 1141.7247 1152.9051 1154.9380 1155.8045 1178.9171 1181.7112 1251.7587 1279.1062 1320.9908 1326.1411 1334.3458 1335.2878 1380.4132 1381.4504 1395.1630 1396.6583 1413.8004 1418.8016 1450.7495 1453.8034 1461.2570 1462.9950 1464.3002 1466.0255 1469.0269 1483.5377 1485.1533 1486.4400 1535.7104 1630.5904 2975.4878 2988.7270 2988.9213 2989.3307 2992.5687 2993.1089 2993.8716 3011.3128 3055.8484 3085.6573 3086.5783 3092.8053 3093.1481 3098.5153 3101.1354 3104.8444 3108.1229 3109.2615 3117.3453 3417.2835 4.5471 2.7526 2.6495 4.6176 3.8671 4.9571 4.4768 2.3741 1.4194 5.4851 6.0103 5.1190 5.3801 6.0551 1.0311 1.0516 3.5868 1.1379 1.2954 5.2963 4.5312 3.3170 3.9239 3.7157 2.6832 3.7247 3.0123 2.8960 3.4122 2.9323 4.0406 11.7826 6.7718 4.9669 4.4527 4.9210 1.1674 5.8235 5.6970 5.5213 2.4874 2.4302 2.8143 2.9437 1.2236 1.2253 1.3282 1.3545 3.0686 1.6090 1.6536 1.3049 1.6203 2.0579 1.6203 1.6158 1.9551 1.9616 1.2172 2.0869 1.2543 1.1723 1.3736 1.4663 1.2513 1.2523 1.2186 1.2120 1.1487 1.1419 1.0498 1.0476 1.0967 1.0480 1.0519 1.0670 1.0492 1.0506 1.0459 1.0507 1.5484 6.6330 1.0356 1.0461 1.0678 1.0363 1.0682 1.0428 1.0522 1.0626 1.1009 1.0988 1.0990 1.0990 1.0990 1.1008 1.1010 1.1007 1.1007 1.0986 1.1019 1.0810 0.0002 0.0003 0.0012 0.0046 0.0055 0.0105 0.0147 0.0107 0.0073 0.0447 0.0595 0.0567 0.0834 0.1008 0.0200 0.0214 0.0848 0.0332 0.0397 0.1916 0.1828 0.1636 0.1993 0.2338 0.1815 0.2987 0.2909 0.2863 0.3535 0.3531 0.5294 1.9327 1.1615 1.2496 1.1430 1.3123 0.3406 1.9111 2.2374 2.2458 1.0279 1.1396 1.3339 1.4125 0.6203 0.6217 0.6871 0.7009 2.0617 1.1256 1.1717 0.9618 1.2444 1.6116 1.2734 1.2717 1.6010 1.6139 1.1237 2.0117 1.2896 1.2147 1.4409 1.5404 1.4048 1.4081 1.3975 1.3929 1.3528 1.3543 1.3018 1.3045 1.3798 1.3216 1.3289 1.3511 1.3341 1.3623 1.3592 1.3678 2.1515 10.3909 5.4022 5.5053 5.6205 5.4560 5.6362 5.5042 5.5568 5.6774 6.0573 6.1643 6.1687 6.1936 6.1953 6.2266 6.2383 6.2515 6.2648 6.2575 6.3089 7.4375 0.0714 0.2272 0.3266 2.9175 1.6613 2.0685 5.3906 0.6775 1.1606 6.2083 0.5219 0.7005 4.3042 2.9462 0.1099 0.1142 8.5363 0.6191 1.7755 2.1488 3.5541 6.1023 3.6143 4.0569 1.6755 10.9479 30.6613 0.2701 9.3961 10.1735 29.1482 66.6614 14.2463 4.8979 80.5144 41.6666 90.7381 2.4942 209.4171 207.0895 32.2619 2.4568 81.7182 55.5186 3.7110 5.2185 0.6256 0.3020 6.8960 90.0293 78.7625 1.0791 27.1295 9.1249 1.4651 22.2237 17.4546 15.3796 2.7389 31.4207 15.3679 19.5299 8.3712 4.4132 19.3188 35.5091 28.7702 24.8626 21.6017 37.7939 7.7270 6.9048 17.0495 1.0994 12.5967 14.5715 10.5952 13.8704 12.8637 10.6468 84.9559 232.7033 58.6818 13.9686 9.0692 14.5540 7.5334 23.9584 23.0037 6.3907 39.5224 4.8575 10.1777 42.6914 38.1342 16.9700 17.9707 30.6812 23.5166 3.0775 1.9030 166.4817 16 16 15 8 8 8 7 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 1 -0.03 0.09 -0.04 -0.04 0.06 -0.02 0.00 0.05 -0.01 0.00 0.01 0.03 0.06 0.06 -0.03 -0.04 -0.15 0.06 -0.07 -0.10 0.05 -0.05 -0.04 0.01 0.13 0.04 -0.04 -0.02 0.00 -0.09 -0.04 -0.04 0.14 0.14 -0.03 -0.05 0.18 0.10 -0.04 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