Gaussian 09 GINC-KIMIK2035 CBGUSER 000149291 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.56759999999986 0 1 AuxInfo=1/0/N:12,13,10,11,16,15,8,9,14,1,5,7,6,2,3,4/CRV:9.3,12.2,15.1,16.1/rA:32ClOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s2s8;s8;s9;s10;s11s12;s3s5s6;s6;s1s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16346.inp" -scrdir="/scratch/" chk=000149291.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149291 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 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 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 9 28 14 7 8 14 27 7 14 15 9 10 17 11 18 12 19 20 13 21 22 13 23 24 25 26 16 29 30 31 32 1.7813 1.4236 0.9724 1.2353 1.2358 1.448 1.3924 1.013 1.4912 1.4038 1.4575 1.535 1.5327 1.0973 1.5294 1.0968 1.5306 1.0975 1.0965 1.5257 1.0968 1.0969 1.527 1.0961 1.0968 1.0958 1.0971 1.5207 1.0971 1.096 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 14 7 7 14 4 5 5 5 9 9 10 2 2 2 8 8 11 8 8 8 12 12 19 9 9 9 13 13 21 10 10 10 13 13 23 11 11 11 12 12 25 3 3 5 6 6 6 16 16 29 1 1 1 15 15 31 2 5 5 5 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 28 14 27 27 14 15 15 6 9 10 17 10 17 17 8 11 18 11 18 18 12 19 20 19 20 20 13 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 5 6 6 16 29 30 29 30 30 15 31 32 31 32 32 107.7351 121.9371 117.7386 120.033 120.1656 118.4637 121.3703 113.6015 111.6506 110.6351 107.1409 110.4708 108.0789 108.7299 109.7794 110.2095 106.8219 112.1888 108.948 108.7326 112.2499 109.0178 110.6282 108.763 109.239 106.7747 111.3357 110.6729 109.4321 110.1636 109.8117 105.2457 111.9995 109.4756 109.6515 109.5106 109.3756 106.6839 111.9714 109.7052 109.2584 109.6939 109.2223 106.8528 121.9502 122.7266 115.3231 111.0148 108.1838 110.3263 109.1383 111.7631 106.2306 111.4214 107.4426 107.5657 111.2343 111.165 107.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 28 28 28 14 14 14 27 27 27 8 8 27 27 14 15 7 7 15 15 7 7 7 14 14 14 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 2 2 2 8 8 8 18 18 18 8 8 8 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 6 6 6 29 29 29 30 30 30 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 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 15 15 15 15 15 15 15 15 15 9 9 9 8 8 8 8 8 8 14 14 14 14 7 7 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 8 11 18 9 10 17 9 10 17 3 6 3 6 4 4 3 5 3 5 16 29 30 16 29 30 2 11 18 2 11 18 2 11 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 13 23 24 13 23 24 13 23 24 12 25 26 12 25 26 12 25 26 11 25 26 11 25 26 11 25 26 1 31 32 1 31 32 1 31 32 60.8247 -63.2344 178.8083 148.3153 -88.2111 30.1622 -37.8855 85.5882 -156.0386 0.0077 179.9125 -173.6524 6.2524 -179.9946 -0.2084 179.7868 -0.1172 0.0069 -179.8971 90.2104 -150.0635 -34.2522 -90.0061 29.72 145.5313 -54.2131 68.6851 -170.8684 -177.7797 -54.8816 65.5649 63.377 -173.7249 -53.2784 -70.2495 169.1796 52.0545 53.9025 -66.6684 176.2065 172.3493 51.7783 -65.3468 177.7808 54.8983 -60.6421 55.1257 -67.7568 176.7028 -65.4455 171.672 56.1316 -53.5355 -175.2001 68.0799 67.1827 -54.4819 -171.202 -176.6244 61.711 -55.0091 -53.7901 -175.8284 67.3424 69.384 -52.6543 -169.4835 -175.1461 62.8156 -54.0136 53.1521 175.1968 -68.0013 174.7965 -63.1587 53.6432 -68.6217 53.4231 170.225 179.6358 -60.5036 59.666 60.4808 -179.6586 -59.489 -56.7196 63.1411 -176.6893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7779 LenP2D= 25402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.52D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00141 0.00266 0.00494 0.00555 0.00576 0.00686 0.01022 0.01177 0.01568 0.01864 0.01940 0.02047 0.03424 0.03743 0.03996 0.04192 0.04241 0.04553 0.04720 0.04733 0.04863 0.04961 0.05007 0.05500 0.05536 0.05597 0.05678 0.05980 0.06176 0.06659 0.07314 0.08055 0.08132 0.08173 0.08230 0.08511 0.09141 0.09656 0.12069 0.12458 0.13000 0.14866 0.14980 0.15896 0.15976 0.16498 0.17358 0.17452 0.17718 0.20003 0.21258 0.22226 0.22393 0.22848 0.24536 0.25064 0.27076 0.27916 0.27986 0.28325 0.29425 0.29759 0.30073 0.30597 0.33577 0.33962 0.33982 0.34006 0.34018 0.34025 0.34031 0.34070 0.34079 0.34112 0.34161 0.34184 0.34265 0.34317 0.34859 0.35967 0.38520 0.41510 0.45389 0.45603 0.46849 0.52911 0.54768 0.77990 0.87061 RFO step: Lambda=-1.71437490D-08. 1 2 0.00063389 0.00000043 0.00000029 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.55718 2.77357 1.87586 2.37944 2.41290 2.80221 2.59280 1.93843 2.64439 2.76872 2.79728 2.93735 2.93329 2.08586 2.91968 2.08871 2.92581 2.09478 2.08985 2.92919 2.10044 2.08787 2.92575 2.09021 2.09784 2.09027 2.09610 2.90654 2.07947 2.08494 2.07734 2.07713 1.88439 2.13238 2.10227 2.03560 2.03747 2.14680 2.09878 2.00745 1.91815 1.94604 1.84753 1.92639 1.89935 1.92441 1.94751 1.96065 1.81324 1.95546 1.87607 1.90296 1.96081 1.88227 1.90724 1.90588 1.93884 1.86549 1.93719 1.92011 1.89473 1.91710 1.93743 1.85547 1.94129 1.91222 1.92099 1.92385 1.91099 1.85248 1.94456 1.91989 1.90341 1.92628 1.90440 1.86332 2.21816 2.07935 1.98564 1.93549 1.87807 1.87791 1.92144 1.92152 1.92861 1.89006 1.84915 1.85111 1.96264 1.95389 1.94930 0.93758 -1.27526 2.95376 2.27363 -1.86767 0.22533 -1.04591 1.09598 -3.09421 -0.08576 3.06517 -3.05581 0.09511 3.12365 -0.03534 3.13467 -0.01544 0.00997 -3.14014 1.56335 -2.61746 -0.53904 -1.59623 0.50614 2.58457 -1.01841 1.19725 -2.99567 3.11133 -0.95620 1.13407 0.99733 -3.07020 -0.97993 -1.19201 2.98998 0.96820 0.94515 -1.15604 3.10537 3.04416 0.94297 -1.07881 -3.10045 1.05724 -0.96648 0.97418 -1.15132 3.10814 -1.10029 3.05739 1.03367 -0.95319 -3.08457 1.16792 1.13429 -0.99709 -3.02778 -3.09570 1.05611 -0.97458 -0.96792 -3.10988 1.13529 1.15934 -0.98262 -3.02064 -3.07686 1.06436 -0.97366 0.95629 3.09458 -1.14633 3.08092 -1.06398 0.97830 -1.17064 0.96764 3.00992 -3.12789 -1.09064 1.12067 1.07886 3.11611 -0.95577 -1.05160 0.98565 -3.08623 0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 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 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00030 0.00012 -0.00001 0.00004 -0.00004 0.00009 0.00008 -0.00001 0.00011 -0.00026 0.00000 -0.00017 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00014 -0.00010 -0.00014 0.00006 0.00004 -0.00005 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 0.00003 0.00008 0.00000 -0.00007 -0.00005 -0.00003 0.00007 0.00009 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00019 0.00005 0.00014 0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00012 -0.00013 -0.00014 0.00014 0.00011 0.00011 -0.00099 -0.00099 -0.00093 0.00112 0.00109 0.00106 -0.00013 -0.00016 -0.00019 -0.00078 -0.00070 0.00044 0.00052 0.00017 -0.00009 -0.00065 -0.00073 -0.00040 -0.00047 0.00064 0.00063 0.00059 0.00037 0.00037 0.00032 0.00003 -0.00004 0.00005 0.00010 0.00003 0.00012 0.00003 -0.00004 0.00005 -0.00002 -0.00003 -0.00002 -0.00010 -0.00011 -0.00010 0.00001 0.00001 0.00002 -0.00005 -0.00003 -0.00008 0.00003 0.00005 0.00000 -0.00012 -0.00010 -0.00015 0.00004 0.00001 0.00002 0.00005 0.00002 0.00003 0.00004 0.00000 0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00007 0.00006 0.00008 0.00010 0.00009 0.00011 0.00006 0.00005 0.00007 0.00001 -0.00015 0.00019 -0.00001 -0.00017 0.00017 0.00005 -0.00011 0.00023 -0.00001 -0.00008 0.00001 -0.00006 0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00007 0.00009 0.00007 0.00002 0.00000 0.00005 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00008 -0.00004 0.00004 -0.00002 -0.00001 -0.00003 -0.00003 0.00007 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00006 0.00003 -0.00009 -0.00005 -0.00003 -0.00008 0.00011 0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00002 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0.00001 -0.00010 0.00002 -0.00001 -0.00001 -0.00001 -0.00016 -0.00007 -0.00020 0.00000 0.00005 -0.00005 -0.00001 -0.00003 -0.00012 0.00004 -0.00004 0.00007 0.00005 -0.00001 -0.00010 -0.00008 0.00004 0.00006 0.00008 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00013 0.00008 0.00005 -0.00002 -0.00003 -0.00007 0.00008 0.00009 -0.00007 -0.00011 -0.00014 -0.00015 0.00016 0.00014 0.00005 -0.00165 -0.00160 -0.00159 0.00103 0.00106 0.00105 -0.00077 -0.00073 -0.00075 -0.00134 -0.00112 0.00041 0.00063 0.00023 -0.00019 -0.00112 -0.00133 -0.00073 -0.00093 0.00059 0.00066 0.00053 0.00016 0.00024 0.00011 0.00033 0.00020 0.00029 0.00031 0.00017 0.00027 0.00024 0.00011 0.00021 -0.00013 -0.00012 -0.00010 -0.00020 -0.00018 -0.00017 -0.00010 -0.00008 -0.00007 -0.00018 -0.00021 -0.00020 -0.00003 -0.00006 -0.00006 -0.00017 -0.00020 -0.00020 0.00007 0.00005 0.00009 0.00009 0.00007 0.00011 0.00004 0.00003 0.00006 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00007 -0.00005 -0.00006 0.00009 0.00007 0.00009 0.00009 0.00006 0.00009 0.00005 0.00003 0.00005 -0.00011 -0.00026 0.00006 -0.00012 -0.00027 0.00005 -0.00015 -0.00030 0.00002 3.55747 2.77361 1.87587 2.37941 2.41288 2.80227 2.59293 1.93843 2.64449 2.76853 2.79737 2.93725 2.93332 2.08585 2.91968 2.08871 2.92584 2.09478 2.08985 2.92918 2.10043 2.08787 2.92576 2.09021 2.09784 2.09026 2.09611 2.90644 2.07949 2.08493 2.07734 2.07712 1.88423 2.13231 2.10207 2.03560 2.03752 2.14675 2.09877 2.00742 1.91803 1.94608 1.84749 1.92646 1.89940 1.92440 1.94741 1.96057 1.81328 1.95553 1.87615 1.90296 1.96083 1.88229 1.90724 1.90585 1.93885 1.86547 1.93717 1.92013 1.89474 1.91712 1.93742 1.85546 1.94129 1.91221 1.92102 1.92387 1.91099 1.85244 1.94452 1.91988 1.90341 1.92629 1.90442 1.86332 2.21802 2.07944 1.98569 1.93548 1.87804 1.87784 1.92152 1.92161 1.92854 1.88995 1.84900 1.85097 1.96280 1.95403 1.94935 0.93593 -1.27685 2.95217 2.27465 -1.86661 0.22637 -1.04668 1.09525 -3.09496 -0.08710 3.06404 -3.05540 0.09574 3.12388 -0.03552 3.13355 -0.01677 0.00925 -3.14107 1.56393 -2.61680 -0.53850 -1.59607 0.50638 2.58468 -1.01808 1.19744 -2.99538 3.11164 -0.95603 1.13434 0.99757 -3.07009 -0.97972 -1.19214 2.98987 0.96810 0.94495 -1.15622 3.10519 3.04406 0.94289 -1.07888 -3.10063 1.05703 -0.96669 0.97414 -1.15138 3.10808 -1.10047 3.05719 1.03347 -0.95313 -3.08452 1.16801 1.13437 -0.99702 -3.02768 -3.09566 1.05613 -0.97452 -0.96800 -3.10994 1.13521 1.15928 -0.98266 -3.02069 -3.07693 1.06431 -0.97372 0.95639 3.09465 -1.14624 3.08101 -1.06391 0.97839 -1.17059 0.96767 3.00997 -3.12800 -1.09090 1.12073 1.07874 3.11584 -0.95572 -1.05175 0.98535 -3.08621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.004196 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.284400e-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 1 2 2 3 4 5 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 9 28 14 7 8 14 27 7 14 15 9 10 17 11 18 12 19 20 13 21 22 13 23 24 25 26 16 29 30 31 32 1.8824 1.4677 0.9927 1.2591 1.2769 1.4829 1.372 1.0258 1.3994 1.4651 1.4803 1.5544 1.5522 1.1038 1.545 1.1053 1.5483 1.1085 1.1059 1.5501 1.1115 1.1049 1.5482 1.1061 1.1101 1.1061 1.1092 1.5381 1.1004 1.1033 1.0993 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 14 7 7 14 4 5 5 5 9 9 10 2 2 2 8 8 11 8 8 8 12 12 19 9 9 9 13 13 21 10 10 10 13 13 23 11 11 11 12 12 25 3 3 5 6 6 6 16 16 29 1 1 1 15 15 31 2 5 5 5 6 6 6 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 15 15 15 15 15 15 16 16 16 16 16 16 28 14 27 27 14 15 15 6 9 10 17 10 17 17 8 11 18 11 18 18 12 19 20 19 20 20 13 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 5 6 6 16 29 30 29 30 30 15 31 32 31 32 32 107.9675 122.1763 120.4513 116.6315 116.7385 123.0026 120.2514 115.0183 109.9018 111.4998 105.8557 110.3738 108.8245 110.2607 111.5843 112.3367 103.891 112.0398 107.4912 109.0313 112.3464 107.846 109.2765 109.1991 111.0875 106.8849 110.9929 110.0142 108.5601 109.8416 111.0067 106.3107 111.2277 109.5623 110.0645 110.2284 109.4917 106.1394 111.415 110.0015 109.0571 110.3678 109.1139 106.7601 127.091 119.1381 113.7688 110.8956 107.6055 107.5965 110.0902 110.0952 110.501 108.2922 105.9482 106.061 112.4509 111.9497 111.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 28 28 28 14 14 14 27 27 27 8 8 27 27 14 15 7 7 15 15 7 7 7 14 14 14 5 5 5 10 10 10 17 17 17 5 5 5 9 9 9 17 17 17 2 2 2 8 8 8 18 18 18 8 8 8 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 6 6 6 29 29 29 30 30 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 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 15 15 15 15 15 15 15 15 9 9 9 8 8 8 8 8 8 14 14 14 14 7 7 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 8 11 18 9 10 17 9 10 17 3 6 3 6 4 4 3 5 3 5 16 29 30 16 29 30 2 11 18 2 11 18 2 11 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 13 23 24 13 23 24 13 23 24 12 25 26 12 25 26 12 25 26 11 25 26 11 25 26 11 25 26 1 31 32 1 31 32 1 31 53.7194 -73.0668 169.2377 130.2691 -107.0097 12.9102 -59.9262 62.795 -177.2851 -4.9136 175.6211 -175.0851 5.4495 178.9722 -2.0246 179.6035 -0.8847 0.5713 -179.9169 89.5732 -149.9696 -30.8845 -91.4575 28.9998 148.0849 -58.3507 68.5971 -171.6393 178.266 -54.7862 64.9773 57.1428 -175.9094 -56.1459 -68.2974 171.3134 55.4739 54.153 -66.2362 177.9243 174.4175 54.0283 -61.8113 -177.6424 60.5755 -55.3753 55.8162 -65.9659 178.0833 -63.0421 175.1758 59.225 -54.614 -176.7331 66.9169 64.9898 -57.1292 -173.4792 -177.3705 60.5105 -55.8395 -55.4575 -178.1829 65.0471 66.4254 -56.3 -173.07 -176.2913 60.9833 -55.7867 54.7915 177.3065 -65.6797 176.5237 -60.9613 56.0525 -67.073 55.442 172.4558 -179.215 -62.4894 64.2094 61.8141 178.5398 -54.7615 -60.2522 56.4735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.56759999999986 AuxInfo=1/0/N:12,13,10,11,16,15,8,9,14,1,5,7,6,2,3,4/CRV:9.3,12.2,15.1,16.1/rA:32ClOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s2s8;s8;s9;s10;s11s12;s3s5s6;s6;s1s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.956863 0.000000 4.810430 4.435702 0.000000 4.613740 5.880409 4.601596 0.000000 6.160099 2.829325 2.298932 3.977884 0.000000 4.046062 4.735546 2.317622 2.286127 2.362528 0.000000 4.900453 4.763442 3.657744 1.235772 2.748845 1.491191 0.000000 7.276139 2.421174 2.817887 5.421831 1.448022 3.721532 4.189271 0.000000 8.341893 1.423640 4.209291 6.086683 2.468446 4.768602 4.878749 1.535026 0.000000 8.086417 3.770596 3.443338 6.131785 2.451538 4.468582 4.941816 1.532654 2.520105 0.000000 9.121148 2.422836 5.193043 6.112618 3.071984 5.255930 4.977882 2.543346 1.529399 2.956847 0.000000 8.904246 4.256381 4.602170 6.177072 3.069774 5.001315 5.058301 2.543316 2.948228 1.530640 2.530363 0.000000 9.771544 3.773075 5.552708 6.744902 3.651980 5.803405 5.621222 2.971185 2.522831 2.534894 1.525681 1.527003 0.000000 4.883323 3.886210 1.235254 3.570362 1.392426 1.403776 2.509583 2.483702 3.724082 3.282061 4.463289 4.113802 4.947803 0.000000 2.732078 6.022570 2.837759 2.684748 3.724565 1.457506 2.533710 4.973775 6.118606 5.631688 6.697451 6.271419 7.192883 2.495012 0.000000 1.781348 6.222861 3.487649 3.326947 4.481999 2.454860 3.333240 5.650916 6.628357 6.580589 7.376115 7.349745 8.102925 3.305217 1.520656 0.000000 7.013700 2.680884 2.460158 5.893984 2.058464 3.939709 4.700009 1.097254 2.146077 2.152445 3.471008 3.475472 3.933692 2.577442 4.990977 5.481464 0.000000 9.128492 2.033116 4.794910 7.152450 3.395172 5.703826 5.935807 2.157020 1.096826 2.792278 2.149312 3.342314 2.794524 4.538736 6.991802 7.461807 2.418802 0.000000 8.876602 4.104928 4.100304 7.191640 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AuxInfo=1/0/N:12,13,10,11,16,15,8,9,14,1,5,7,6,2,3,4/CRV:9.3,12.2,15.1,16.1/rA:32ClOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s2s8;s8;s9;s10;s11s12;s3s5s6;s6;s1s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.794187 0.000000 4.862346 4.137197 0.000000 4.755892 6.043685 4.605921 0.000000 6.270794 2.926599 2.356214 3.924096 0.000000 4.136218 4.730175 2.351307 2.258278 2.376889 0.000000 4.994438 4.911000 3.585045 1.276853 2.647814 1.399353 0.000000 7.457276 2.499754 2.933404 5.394696 1.482867 3.782078 4.118145 0.000000 8.326939 1.467711 4.137468 6.066799 2.486811 4.755494 4.842858 1.554379 0.000000 8.469758 3.858988 3.904030 6.035062 2.509083 4.625647 4.811117 1.552232 2.550586 0.000000 9.067858 2.502982 5.221071 6.009656 3.082474 5.235178 4.897887 2.570130 1.545026 2.986349 0.000000 9.215896 4.368062 5.049858 5.995015 3.114284 5.133794 4.883705 2.575665 2.987184 1.548274 2.559730 0.000000 9.918426 3.863813 5.819873 6.603011 3.694381 5.879630 5.505013 3.004829 2.550634 2.555400 1.550059 1.548242 0.000000 5.017450 3.733047 1.259146 3.582000 1.372048 1.465142 2.439205 2.499666 3.633333 3.486765 4.420107 4.314530 5.047157 0.000000 2.779650 5.910166 2.829674 2.747228 3.749936 1.480259 2.530977 5.045527 6.079733 5.876901 6.681046 6.513055 7.332767 2.554028 0.000000 1.882380 6.013017 3.499068 3.386180 4.521479 2.486146 3.347645 5.763284 6.534223 6.859517 7.212299 7.525309 8.117874 3.378635 1.538076 0.000000 7.205532 2.722451 2.452186 5.896600 2.076446 3.976632 4.639406 1.103788 2.177535 2.194174 3.511253 3.527127 3.986749 2.529414 5.013769 5.637109 0.000000 9.161751 2.038330 4.749738 7.139928 3.417973 5.710869 5.899457 2.161141 1.105298 2.796657 2.173134 3.364229 2.805428 4.467891 6.975086 7.423576 2.450639 0.000000 9.289097 4.146563 4.538441 7.116039 3.438949 5.601060 5.876752 2.166296 2.813791 1.108509 3.390363 2.180537 2.831763 4.346216 6.792675 7.713897 2.464534 2.604990 0.000000 8.100563 4.671494 3.629590 5.880246 2.723256 4.392098 4.718768 2.183082 3.506745 1.105901 3.992182 2.202788 3.522279 3.337246 5.487574 6.634249 2.535485 3.799762 1.778745 0.000000 8.460082 2.776179 5.084605 5.079764 2.806964 4.621681 4.062795 2.869600 2.190448 3.418160 1.111507 2.859787 2.192649 4.090868 6.081444 6.590162 3.871502 3.095556 4.089400 4.248960 0.000000 9.808914 2.710863 6.104895 6.799731 4.062946 6.133648 5.753196 3.512787 2.166681 3.984042 1.104855 3.523581 2.202553 5.348751 7.556461 7.937923 4.324772 2.482634 4.206618 5.033212 1.773680 0.000000 10.051526 5.408175 5.863812 6.783597 4.110902 5.993977 5.738858 3.525511 3.982806 2.183442 3.518903 1.106094 2.191971 5.208313 7.311291 8.428232 4.354057 4.174425 2.492121 2.541352 3.870542 4.366526 0.000000 8.639985 4.619560 4.911220 5.069303 2.855727 4.511419 4.053948 2.884692 3.428954 2.192916 2.859070 1.110127 2.185503 3.982536 5.897345 6.962820 3.897354 4.074467 3.100522 2.521659 2.712203 3.871573 1.771575 0.000000 10.541747 4.682621 6.709565 6.838912 4.468545 6.462940 5.869037 4.010370 3.509714 3.516692 2.190683 2.193774 1.106121 5.820870 7.933807 8.729793 5.038499 3.815626 3.842953 4.368617 2.506726 2.550941 2.543617 2.499218 0.000000 10.684452 4.163189 6.330709 7.626773 4.420352 6.719992 6.484232 3.411536 2.825555 2.836624 2.180779 2.179924 1.109210 5.729340 8.139304 8.902045 4.204560 2.627410 2.662266 3.849395 3.100059 2.505032 2.494533 3.094370 1.778048 0.000000 6.528604 3.319182 3.224781 3.379214 1.025775 2.461445 2.151055 2.189269 2.834270 2.883276 2.891936 2.955686 3.460903 2.048531 3.939322 4.740406 3.015779 3.865368 3.909841 3.146975 2.299749 3.871610 3.957886 2.394062 4.016702 4.375943 0.000000 6.975281 0.992663 3.734843 5.154766 2.499801 3.952630 4.081420 2.620685 2.009583 4.069944 2.778978 4.512170 4.178813 3.166982 5.119100 5.157369 2.919134 2.862205 4.584141 4.745341 2.649273 3.131309 5.604639 4.524551 4.907210 4.695844 2.786655 0.000000 2.966799 6.158192 2.443105 3.733857 3.951883 2.094615 3.352729 5.041155 6.240338 5.777598 7.013357 6.619307 7.560818 2.624611 1.100406 2.176999 4.818215 7.018776 6.597288 5.252643 6.560561 7.934547 7.344515 6.124389 8.259083 8.268699 4.356431 5.488236 0.000000 2.952969 6.775549 3.805666 2.404391 4.432787 2.096639 2.645867 5.797982 6.849513 6.459622 7.271729 6.921873 7.815001 3.388189 1.103303 2.179230 5.889281 7.788691 7.439297 5.996805 6.576005 8.170404 7.643288 6.174261 8.304672 8.692413 4.419481 5.953501 1.810682 0.000000 2.426709 6.096871 4.256774 2.988534 4.786461 2.797509 3.207350 6.112533 6.697332 7.242301 7.190805 7.718922 8.178083 3.866559 2.205786 1.099282 6.142848 7.660381 8.149141 7.124010 6.447159 7.836902 8.659844 7.075107 8.682846 9.030783 4.803503 5.160938 3.107365 2.530671 0.000000 2.428246 5.425024 3.100217 4.144624 4.357902 2.803568 3.823933 5.411927 6.090931 6.649010 6.949104 7.459436 7.951140 3.226599 2.199483 1.099169 5.134156 6.892581 7.395843 6.513147 6.452395 7.612784 8.405694 7.042245 8.655782 8.638661 4.760516 4.641173 2.511207 3.105159 1.819230 0.000000 0.9447560 0.1914854 0.1829813 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= 189 189 189 191 191 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7750 LenP2D= 25235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.75D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1201.05640935834 -1201.00002499351 0.056384364835 -1200.98104941534 0.018975578171 -1198.92798834741 2.053061067929 -1198.92819822936 -0.000209881955 -1199.02545815187 -0.097259922508 -1199.12807165244 -0.102613500569 -1190.18372046752 8.944351184919 -1200.98312065799 -10.799400190469 -1200.98629323914 -0.003172581153 -1201.02500138173 -0.038708142583 -1201.25458374960 -0.229582367871 -1201.41047739440 -0.155893644806 -1201.46606085325 -0.055583458849 -1201.47179959894 -0.005738745687 -1201.47334606449 -0.001546465545 -1201.47342001032 -0.000073945838 -1201.47342518296 -0.000005172640 -1201.47342574909 -0.000000566130 -1201.47342577286 -0.000000023764 -1201.47342577720 -0.000000004338 -1201.47342577763 -0.000000000433 -1201.47342577767 -0.000000000039 -1201.47342577765 0.000000000014 -1201.47342578 24 1.197683543214e+03 -5.360640011560e+03 1.694002793347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19799335e+00 6.58589887e-01 6.00450135e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 8 7 7 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 -0.033442605 -0.009533340 0.009352608 0.003564732 -0.011145473 -0.030699260 -0.015584483 -0.037849018 0.007313397 -0.023112766 0.017197753 0.001544892 -0.017761789 0.010392848 -0.004179592 -0.018048481 0.035568202 -0.000294502 0.028939503 -0.033645714 -0.000154094 0.006363615 -0.018661649 0.009544163 0.001871200 0.007395092 0.011451643 0.004830263 -0.001742694 0.007056597 0.008207873 0.000048131 -0.000087349 0.000429851 0.000142866 0.002682437 0.003382398 0.003284746 0.003467945 0.043862601 0.023508608 -0.010928828 -0.001335940 -0.012235720 0.011505644 0.024417223 0.009090841 -0.018049127 -0.002346348 -0.003911386 -0.001926128 0.001108242 -0.004698939 -0.001306215 0.004588120 -0.006028629 -0.001075399 -0.005354291 -0.003967955 0.001405316 -0.008173968 0.006532365 0.001054045 0.002588246 0.000199272 -0.005628152 0.002090700 -0.000549852 0.006381376 -0.005668788 0.005554838 0.002050557 0.004112406 0.005758643 0.001992094 0.006030064 -0.004620987 -0.000842952 -0.004927688 0.010257814 0.001917181 -0.013974381 0.009718737 -0.001882391 0.001938224 -0.004715284 0.001357262 -0.001089419 0.007901529 -0.001754229 -0.000571609 0.004862248 -0.001736089 0.003067299 -0.004107893 0.000467149 0.043862601 0.012408307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1201.49185136959 -1201.49195548069 -0.000104111100 -1201.49194867182 0.000006808871 -1201.49195625426 -0.000007582447 -1201.49207367237 -0.000117418104 -1201.49207358851 0.000000083855 -1201.49207351672 0.000000071797 -1201.49207406379 -0.000000547077 -1201.49207417827 -0.000000114481 -1201.49207418360 -0.000000005329 -1201.49207418383 -0.000000000231 -1201.49207418386 -0.000000000025 -1201.49207418387 -0.000000000012 -1201.49207418 13 1.196807445195e+03 -5.330416403821e+03 1.679412307814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97403 1.01226 1.08441 0.92634 1.78335 1.80149 1.80245 0.22918 0.22775 0.22771 0.67277 0.90384 0.91528 0.59320 0.93963 0.97648 1.13236 0.85943 0.94685 0.91735 1.07082 1.27466 1.08905 0.28248 0.46971 0.38696 1.13253 0.85917 0.97569 0.85556 1.28038 1.03962 1.05817 0.42428 0.23254 0.39030 1.13274 0.85885 0.99231 0.93111 1.15241 1.15692 0.98296 0.31629 0.34819 0.36114 1.15913 0.83116 0.81946 0.72978 0.94916 1.00434 1.16698 0.12154 0.17167 0.48917 1.15945 0.83070 0.84752 0.72970 0.96944 0.92257 1.11273 0.15655 0.03386 0.41915 1.16042 0.82969 0.95409 0.84638 1.09536 0.82824 0.78067 0.17153 0.05741 0.24080 1.17437 0.81407 0.73062 0.60745 0.79414 0.89922 0.89645 0.03339 0.11148 0.05198 1.17446 0.81406 0.74083 0.55161 0.86978 0.91949 0.74948 0.09459 0.12713 0.04769 1.17430 0.81422 0.72317 0.63857 0.90315 0.88431 0.87251 0.15706 0.11395 0.12615 1.17429 0.81421 0.72412 0.62009 0.89587 0.87188 0.89499 0.19311 0.12344 0.14629 1.17429 0.81428 0.72193 0.62788 0.89222 0.87029 0.89423 0.16514 0.11470 0.14455 1.17430 0.81429 0.72240 0.62637 0.88550 0.92161 0.84832 0.14531 0.19270 0.05779 1.17448 0.81441 0.79758 0.11520 0.85443 0.85598 0.78660 0.07787 0.04395 0.16052 1.17429 0.81426 0.73711 0.61952 0.75374 0.98596 0.90870 0.05489 0.18872 0.09880 1.17445 0.81415 0.73590 0.76279 0.71071 0.96757 0.91072 0.08602 0.26829 0.13714 0.51074 0.20839 0.51742 0.25474 0.51159 0.27941 0.51275 0.26413 0.51388 0.29499 0.51219 0.24995 0.51401 0.26675 0.51422 0.28845 0.51421 0.27269 0.51296 0.28297 0.48164 0.17083 0.48708 0.18173 0.50354 0.21859 0.50375 0.22680 0.50896 0.21079 0.50859 0.20288 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 Cl O O O N N 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 -0.038047 -0.429683 -0.248245 -0.232932 -0.442377 -0.181664 0.035391 -0.113163 -0.089113 -0.407400 -0.458297 -0.419517 -0.388575 0.318978 -0.335986 -0.567751 0.280866 0.227843 0.209006 0.223118 0.191134 0.237859 0.219233 0.197323 0.213102 0.204067 0.347531 0.331198 0.277877 0.269446 0.280248 0.288531 0.00000 1.50039551e+00 4.22844180e-01 7.52382922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8136 1.0748 1.9124 4.3995 -109.0451 -114.5602 -106.1960 0.2975 5.8965 -5.3534 0.8887 -4.6264 3.7378 0.2975 5.8965 -5.3534 221.1480 11.0918 29.8823 61.3438 8.7100 26.0825 9.9266 14.6966 -1.8789 1.6669 -6635.4677 -873.1842 -795.9485 -152.2533 -218.3635 -64.5170 -77.6001 -86.9760 -86.8643 -1190.2480 -1173.8178 -260.0883 -53.7642 -34.2145 -16.3846 0 -1201.4920742 4.591E-9 1.643E-5 0.6607211,-3.4396491,2.778928,0.2212189,4.383939,-3.9801505 C01 [X(C9H16Cl1N3O3)] 1.5003955 0.4228442 0.7523829 @ -0.000036252 -0.000016698 0.000002115 -0.000001734 -0.000008234 0.000005308 0.000014454 0.000023138 0.000008171 -0.000005956 -0.000000615 -0.000012704 0.000011430 0.000010385 -0.000049704 0.000046126 -0.000003969 -0.000015468 0.000001483 0.000002423 0.000006997 0.000006567 0.000002100 0.000008099 -0.000003552 -0.000005341 0.000016955 -0.000002024 -0.000002995 0.000007662 -0.000001765 0.000001115 -0.000004386 -0.000000025 0.000008671 -0.000002983 0.000000730 0.000002263 -0.000001549 -0.000056335 -0.000020748 0.000024967 -0.000059194 -0.000011606 -0.000024280 0.000083885 0.000016728 0.000011957 0.000000193 0.000002161 0.000006504 0.000001032 -0.000002870 0.000002565 0.000001366 0.000006539 0.000010715 -0.000000389 0.000007127 0.000005944 0.000001188 -0.000000977 -0.000005380 0.000002392 -0.000002973 0.000000318 -0.000002864 0.000011230 0.000000792 -0.000001952 0.000007587 0.000000557 -0.000001848 0.000003368 -0.000005974 0.000001603 0.000002580 0.000000458 0.000005201 -0.000004371 0.000003698 0.000005228 -0.000008263 0.000003360 0.000004658 0.000001018 0.000010552 0.000007728 0.000000397 -0.000001576 -0.000011800 -0.000009082 -0.000010052 -0.000009577 -0.000010090 -0.000003638 233.56759999999986 AuxInfo=1/0/N:12,13,10,11,16,15,8,9,14,1,5,7,6,2,3,4/CRV:9.3,12.2,15.1,16.1/rA:32ClOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s2s8;s8;s9;s10;s11s12;s3s5s6;s6;s1s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000149291 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H16ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.56759999999986 0 1 AuxInfo=1/0/N:12,13,10,11,16,15,8,9,14,1,5,7,6,2,3,4/CRV:9.3,12.2,15.1,16.1/rA:32ClOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s2s8;s8;s9;s10;s11s12;s3s5s6;s6;s1s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15865.inp" -scrdir="/scratch/" chk=000149291-Freq.chk nprocshared=4 mem=3GB #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 000149291 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 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| 0.000376 0.000081 0.045273 0.014938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.251517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.7045988846 200 460 200 66 66 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 32 32 32 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 0 233.56759999999986 AuxInfo=1/0/N:12,13,10,11,16,15,8,9,14,1,5,7,6,2,3,4/CRV:9.3,12.2,15.1,16.1/rA:32ClOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s2s8;s8;s9;s10;s11s12;s3s5s6;s6;s1s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.794188 0.000000 4.862347 4.137197 0.000000 4.755892 6.043685 4.605920 0.000000 6.270793 2.926599 2.356213 3.924096 0.000000 4.136219 4.730174 2.351306 2.258278 2.376889 0.000000 4.994437 4.911000 3.585044 1.276853 2.647814 1.399353 0.000000 7.457275 2.499754 2.933403 5.394695 1.482866 3.782077 4.118144 0.000000 8.326940 1.467711 4.137468 6.066799 2.486812 4.755494 4.842858 1.554379 0.000000 8.469759 3.858987 3.904030 6.035062 2.509083 4.625647 4.811117 1.552232 2.550586 0.000000 9.067858 2.502982 5.221070 6.009656 3.082474 5.235178 4.897887 2.570130 1.545026 2.986349 0.000000 9.215896 4.368062 5.049858 5.995015 3.114285 5.133794 4.883705 2.575666 2.987185 1.548274 2.559731 0.000000 9.918426 3.863812 5.819873 6.603011 3.694382 5.879629 5.505013 3.004829 2.550633 2.555400 1.550059 1.548243 0.000000 5.017450 3.733047 1.259145 3.582000 1.372048 1.465142 2.439205 2.499665 3.633333 3.486765 4.420107 4.314530 5.047157 0.000000 2.779650 5.910167 2.829674 2.747227 3.749936 1.480259 2.530977 5.045527 6.079734 5.876901 6.681047 6.513056 7.332767 2.554029 0.000000 1.882379 6.013018 3.499069 3.386180 4.521479 2.486147 3.347645 5.763284 6.534224 6.859518 7.212300 7.525310 8.117874 3.378636 1.538077 0.000000 7.205532 2.722451 2.452185 5.896600 2.076446 3.976631 4.639405 1.103789 2.177535 2.194174 3.511254 3.527128 3.986750 2.529414 5.013769 5.637109 0.000000 9.161750 2.038329 4.749737 7.139928 3.417973 5.710868 5.899456 2.161141 1.105298 2.796657 2.173133 3.364230 2.805428 4.467891 6.975085 7.423576 2.450639 0.000000 9.289096 4.146562 4.538440 7.116039 3.438949 5.601059 5.876751 2.166297 2.813791 1.108508 3.390363 2.180538 2.831764 4.346216 6.792674 7.713897 2.464534 2.604991 0.000000 8.100563 4.671494 3.629590 5.880245 2.723256 4.392098 4.718768 2.183082 3.506746 1.105902 3.992183 2.202788 3.522280 3.337246 5.487574 6.634250 2.535485 3.799763 1.778746 0.000000 8.460082 2.776179 5.084604 5.079764 2.806965 4.621681 4.062795 2.869600 2.190447 3.418159 1.111507 2.859788 2.192649 4.090868 6.081444 6.590163 3.871502 3.095555 4.089399 4.248960 0.000000 9.808914 2.710863 6.104895 6.799731 4.062947 6.133648 5.753196 3.512787 2.166680 3.984043 1.104855 3.523582 2.202553 5.348751 7.556461 7.937923 4.324773 2.482634 4.206619 5.033213 1.773680 0.000000 10.051527 5.408175 5.863811 6.783598 4.110902 5.993977 5.738859 3.525512 3.982806 2.183442 3.518903 1.106094 2.191972 5.208313 7.311291 8.428232 4.354057 4.174425 2.492121 2.541352 3.870543 4.366526 0.000000 8.639985 4.619560 4.911220 5.069303 2.855727 4.511419 4.053948 2.884692 3.428954 2.192917 2.859070 1.110127 2.185503 3.982536 5.897344 6.962821 3.897354 4.074467 3.100523 2.521659 2.712203 3.871573 1.771576 0.000000 10.541746 4.682621 6.709565 6.838912 4.468545 6.462940 5.869037 4.010370 3.509713 3.516692 2.190683 2.193774 1.106121 5.820870 7.933807 8.729793 5.038499 3.815626 3.842954 4.368617 2.506726 2.550941 2.543618 2.499218 0.000000 10.684452 4.163189 6.330708 7.626773 4.420351 6.719992 6.484232 3.411536 2.825554 2.836623 2.180778 2.179924 1.109210 5.729339 8.139303 8.902045 4.204560 2.627410 2.662266 3.849395 3.100058 2.505032 2.494534 3.094370 1.778048 0.000000 6.528604 3.319182 3.224781 3.379214 1.025776 2.461445 2.151054 2.189269 2.834270 2.883276 2.891936 2.955686 3.460903 2.048531 3.939322 4.740406 3.015780 3.865367 3.909841 3.146975 2.299749 3.871611 3.957886 2.394062 4.016702 4.375942 0.000000 6.975281 0.992663 3.734842 5.154766 2.499801 3.952629 4.081419 2.620685 2.009583 4.069944 2.778978 4.512170 4.178813 3.166982 5.119100 5.157370 2.919134 2.862204 4.584140 4.745341 2.649273 3.131309 5.604639 4.524550 4.907210 4.695843 2.786655 0.000000 2.966799 6.158192 2.443105 3.733857 3.951883 2.094615 3.352729 5.041154 6.240338 5.777598 7.013357 6.619307 7.560818 2.624611 1.100407 2.176999 4.818215 7.018776 6.597288 5.252643 6.560561 7.934547 7.344515 6.124389 8.259083 8.268699 4.356431 5.488236 0.000000 2.952969 6.775549 3.805666 2.404391 4.432787 2.096640 2.645867 5.797982 6.849514 6.459622 7.271729 6.921874 7.815001 3.388189 1.103302 2.179230 5.889280 7.788691 7.439297 5.996804 6.576005 8.170404 7.643289 6.174261 8.304672 8.692412 4.419481 5.953501 1.810683 0.000000 2.426708 6.096872 4.256774 2.988534 4.786461 2.797509 3.207351 6.112532 6.697333 7.242302 7.190806 7.718923 8.178084 3.866560 2.205785 1.099282 6.142849 7.660381 8.149141 7.124010 6.447159 7.836903 8.659844 7.075108 8.682846 9.030783 4.803503 5.160939 3.107364 2.530670 0.000000 2.428245 5.425025 3.100218 4.144624 4.357902 2.803568 3.823934 5.411927 6.090932 6.649011 6.949105 7.459437 7.951140 3.226599 2.199483 1.099169 5.134157 6.892581 7.395843 6.513147 6.452395 7.612785 8.405695 7.042245 8.655782 8.638661 4.760516 4.641174 2.511207 3.105159 1.819229 0.000000 C9H16ClN3O3 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 0 233.56759999999986 AuxInfo=1/0/N:12,13,10,11,16,15,8,9,14,1,5,7,6,2,3,4/CRV:9.3,12.2,15.1,16.1/rA:32ClOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s2s8;s8;s9;s10;s11s12;s3s5s6;s6;s1s15;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s2;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9447561 0.1914854 0.1829813 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= 8778 NPrTT= 43748 LenC2= 7750 LenP2D= 25235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.75D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1201.08235664163 -1201.05684451712 0.025512124515 -1201.06668499614 -0.009840479022 -1198.93939675578 2.127288240362 -1201.31367174542 -2.374274989644 -1201.28783060944 0.025841135985 -1201.42808560205 -0.140254992612 -1201.49049932259 -0.062413720540 -1201.49111992067 -0.000620598085 -1201.49174303148 -0.000623110810 -1201.49192084722 -0.000177815741 -1201.49194494173 -0.000024094509 -1201.49194810547 -0.000003163733 -1201.49214997740 -0.000201871935 -1201.49215001435 -0.000000036950 -1201.49214995746 0.000000056890 -1201.49215036694 -0.000000409482 -1201.49215042863 -0.000000061684 -1201.49215044296 -0.000000014334 -1201.49215044343 -0.000000000468 -1201.49215044348 -0.000000000050 -1201.49215044347 0.000000000012 -1201.49215044 22 1.196807132253e+03 -5.330416213510e+03 1.679412331928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.93D-15 1.01D-09 XBig12= 2.60D+02 7.91D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.93D-15 1.01D-09 XBig12= 2.43D+02 3.11D+00. 96 vectors produced by pass 2 Test12= 8.93D-15 1.01D-09 XBig12= 8.08D-01 9.70D-02. 96 vectors produced by pass 3 Test12= 8.93D-15 1.01D-09 XBig12= 4.10D-04 2.06D-03. 62 vectors produced by pass 4 Test12= 8.93D-15 1.01D-09 XBig12= 8.18D-08 3.33D-05. 7 vectors produced by pass 5 Test12= 8.93D-15 1.01D-09 XBig12= 7.28D-12 3.84D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.01D-09 XBig12= 1.32D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 455 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.155 2.175 126.437 -2.176 -11.714 110.094 264.721 -2.540 272.245 -8.015 -63.094 197.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820.600S 2017-07-30T20:55:34.000+02:00 -100.69785 -18.82113 -18.77248 -18.76449 -14.15040 -14.10489 -14.05434 -10.06433 -9.97173 -9.96824 -9.96254 -9.95795 -9.91459 -9.91152 -9.91015 -9.90871 -9.17646 -7.00243 -6.98857 -6.98820 -1.08440 -0.99976 -0.93647 -0.90843 -0.87395 -0.78751 -0.76462 -0.71951 -0.69517 -0.68135 -0.64891 -0.60584 -0.57389 -0.56716 -0.55976 -0.52522 -0.50579 -0.48151 -0.47006 -0.45768 -0.44248 -0.43750 -0.42837 -0.41821 -0.39635 -0.39239 -0.39000 -0.38638 -0.37741 -0.36976 -0.36437 -0.35899 -0.35333 -0.35118 -0.33076 -0.31224 -0.29976 -0.29246 -0.28036 -0.27739 -0.26196 -0.26098 -0.25696 -0.24780 -0.22472 -0.22298 -0.14074 -0.04197 -0.02437 0.03313 0.04137 0.06380 0.07618 0.08107 0.08169 0.09130 0.09474 0.10205 0.10630 0.11907 0.11932 0.12751 0.13540 0.14355 0.14880 0.15802 0.16398 0.16618 0.17142 0.17774 0.18450 0.19052 0.19684 0.20643 0.21019 0.21672 0.22155 0.22418 0.23367 0.24226 0.24850 0.26856 0.27432 0.28547 0.29738 0.29937 0.30605 0.32384 0.33555 0.34441 0.35277 0.35776 0.36728 0.37834 0.38647 0.40813 0.41254 0.41969 0.42641 0.43008 0.44581 0.45344 0.46474 0.47301 0.48045 0.49729 0.50854 0.54707 0.56218 0.58755 0.60112 0.61614 0.63138 0.63897 0.64931 0.67480 0.69835 0.71442 0.72040 0.72357 0.73739 0.74775 0.79122 0.80468 0.81629 0.83338 0.85640 0.86156 0.87093 0.89192 0.93329 0.93659 0.93955 0.95407 0.96411 0.98175 1.02082 1.04697 1.05623 1.05928 1.07311 1.07594 1.09332 1.09642 1.11837 1.12562 1.13780 1.15798 1.17955 1.19730 1.23774 1.27804 1.33667 1.37688 1.38532 1.43165 1.50024 1.64922 1.66811 1.75005 5.89682 5.89800 5.91214 8.65058 22.34055 22.43978 22.46498 22.56534 22.57609 22.57958 22.63815 22.65180 22.65276 31.27914 31.42928 31.48362 41.47085 41.51693 41.52855 217.52473 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 Cl O O O N N 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 -0.038045 -0.429654 -0.248259 -0.232932 -0.442248 -0.181653 0.035392 -0.113271 -0.089330 -0.407205 -0.458489 -0.419658 -0.388503 0.318845 -0.335944 -0.567821 0.280869 0.227936 0.208998 0.223107 0.191220 0.237925 0.219257 0.197370 0.213116 0.204071 0.347566 0.331231 0.277878 0.269425 0.280263 0.288544 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 Cl O O O N N N C C C C C C C C C -0.038045 -0.098423 -0.248259 -0.232932 -0.094682 -0.181653 0.035392 0.167599 0.138606 0.024900 -0.029344 -0.003032 0.028684 0.318845 0.211360 0.000986 0.00000 1.54841252e+00 7.05789045e-01 3.17052261e-01 1.81155061e+02 2.17490852e+00 1.26437200e+02 -2.17562192e+00 -1.17141508e+01 1.10094392e+02 -0.0019 -0.0018 -0.0013 2.4095 6.4297 12.5437 22.6131 26.9441 44.9538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5589 26.3531 44.8961 61.1100 64.6867 77.8643 127.2008 140.0614 168.3435 205.7460 218.7682 243.6773 264.1018 302.9590 325.4616 329.7160 359.0183 383.4765 407.3081 413.1576 457.1831 483.0381 500.2280 569.6760 620.1329 691.0594 704.3841 712.7326 727.6615 770.3162 799.1317 809.8378 838.6750 841.5791 894.3843 906.9550 922.1980 959.7331 979.1540 1017.7492 1038.2721 1046.8376 1051.7572 1065.1300 1097.9193 1107.6352 1127.3606 1140.2258 1202.7534 1212.0660 1222.7654 1237.0251 1246.7426 1259.0529 1267.0077 1291.8149 1313.1805 1323.7496 1330.5610 1334.7905 1342.0075 1349.1408 1357.7650 1361.4238 1372.2215 1373.2805 1437.0214 1455.3027 1457.2344 1468.5989 1475.5424 1478.5162 1501.4850 1666.8088 2964.8132 2968.0905 2977.0442 2985.4086 3034.4212 3039.4842 3043.4912 3045.5709 3051.8362 3056.5453 3061.7041 3069.4740 3122.2888 3158.8851 3487.6877 3531.1955 6.0959 5.5271 7.3584 4.2423 3.8865 4.3573 7.3562 4.3674 5.9122 2.4721 6.3541 8.2043 2.1145 1.9394 2.5228 2.7346 3.1288 2.4470 3.8894 5.3674 11.3469 3.0978 3.8709 2.3807 2.6566 6.3988 2.2119 2.4926 2.1523 1.7598 2.3037 1.6293 4.5258 2.6717 2.0640 1.7841 2.1632 2.7930 2.6880 2.7152 1.6388 1.9705 2.4894 1.6373 1.3832 2.5892 2.0730 2.3688 1.5612 1.8382 1.5424 1.3718 2.3732 1.3683 1.1718 1.4053 1.3303 1.1999 1.4628 1.3780 1.4444 1.3759 1.3312 1.6834 3.0913 1.2903 1.1096 1.0930 1.0867 1.1005 1.2901 1.1088 1.3626 9.8257 1.0675 1.0672 1.0611 1.0624 1.0860 1.0936 1.0995 1.0596 1.1001 1.0926 1.0913 1.0557 1.1044 1.1128 1.0762 1.0653 0.0017 0.0023 0.0087 0.0093 0.0096 0.0156 0.0701 0.0505 0.0987 0.0617 0.1792 0.2870 0.0869 0.1049 0.1574 0.1752 0.2376 0.2120 0.3802 0.5398 1.3974 0.4259 0.5707 0.4552 0.6019 1.8004 0.6466 0.7460 0.6714 0.6152 0.8668 0.6296 1.8756 1.1149 0.9727 0.8647 1.0839 1.5158 1.5184 1.6570 1.0409 1.2723 1.6224 1.0944 0.9824 1.8716 1.5523 1.8145 1.3306 1.5911 1.3588 1.2368 2.1734 1.2780 1.1083 1.3817 1.3516 1.2388 1.5258 1.4466 1.5327 1.4755 1.4459 1.8384 3.4295 1.4337 1.3501 1.3639 1.3596 1.3985 1.6549 1.4281 1.8099 16.0837 5.5287 5.5393 5.5409 5.5788 5.8916 5.9527 6.0007 5.7907 6.0366 6.0143 6.0273 5.8604 6.3434 6.5422 7.7131 7.8266 0.3925 0.2212 0.4737 1.6078 2.1985 1.0772 4.9046 9.2877 1.1178 6.0705 7.1581 10.4667 40.6357 4.6596 48.4424 12.5011 82.0539 5.5070 1.7277 5.6106 0.1669 2.4730 4.7844 7.0685 2.8767 29.5744 45.0621 88.7076 6.0353 20.6204 80.0924 5.0899 9.6936 11.4652 12.3820 58.4090 95.2275 4.4272 36.2711 63.7066 15.5814 34.8906 11.5359 4.8500 0.3301 9.6149 5.2158 31.5117 14.2925 7.0898 16.8130 4.4169 48.4442 12.3966 5.6697 7.0332 3.6103 6.1897 39.4556 3.1674 12.0541 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