Gaussian 09 GINC-KIMIK2028 CBGUSER 000292106 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.64249999999976 0 1 AuxInfo=1/0/N:21,23,20,17,14,22,15,13,12,18,9,16,8,11,19,10,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,23.1/rA:35ClO1OO1NN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s8;s6s9;s2s5;s5;s6s11;s8;s9;s7s10;s14;s1s15s17;s3s4s12;s16;s20;s7;s21s22;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8400.inp" -scrdir="/scratch/" chk=000292106.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 000292106 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 20 20 21 21 22 22 23 18 11 19 35 19 8 11 12 10 13 16 22 9 14 10 15 16 13 19 24 25 26 27 17 28 18 29 20 18 30 21 31 23 32 23 33 34 1.7212 1.212 1.3743 0.9982 1.2063 1.4371 1.4228 1.4776 1.2951 1.4663 1.3636 1.3555 1.4139 1.4125 1.4861 1.4055 1.4992 1.524 1.5179 1.1295 1.1182 1.1148 1.1235 1.3901 1.0942 1.3918 1.0933 1.4059 1.4003 1.0917 1.399 1.09 1.3962 1.0906 1.407 1.0971 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 11 10 16 5 5 9 8 8 10 6 6 9 2 2 5 5 5 5 19 19 24 6 6 6 11 11 26 8 8 17 9 9 18 7 7 10 14 14 18 1 1 15 3 3 4 16 16 21 20 20 23 7 7 23 21 21 22 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 11 12 12 13 22 9 14 14 10 15 15 9 16 16 5 13 13 19 24 25 24 25 25 11 26 27 26 27 27 17 28 28 18 29 29 10 20 20 18 30 30 15 17 17 4 12 12 21 31 31 23 32 32 23 33 33 22 34 34 112.1582 124.86 118.2362 116.6818 120.2519 117.8341 121.1835 119.0245 119.7835 122.4691 119.2659 118.2518 126.2766 116.4434 117.2675 119.1122 123.8596 117.0058 115.8026 108.3253 110.443 106.677 108.8708 106.2368 111.2505 113.5 106.4601 110.8634 108.0184 106.384 120.6375 119.9097 119.4267 119.7459 120.0076 120.2451 115.8285 122.8932 121.2741 118.9325 120.6335 120.4332 119.2827 119.0953 121.6213 119.9814 113.1042 126.8738 118.3394 120.4485 121.1997 119.4911 120.0698 120.4385 122.769 115.8682 121.3628 118.6718 120.9499 120.3778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 11 11 12 12 8 8 12 12 8 8 8 11 11 11 13 13 10 10 10 22 22 16 16 5 5 14 14 5 5 9 9 8 8 15 15 8 8 10 10 6 6 9 9 2 2 2 5 5 5 5 5 24 24 25 25 8 8 28 28 9 9 29 29 7 7 10 10 14 14 30 30 16 16 31 31 20 20 32 32 7 7 33 33 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 19 19 8 8 8 8 11 11 11 11 12 12 12 12 12 12 10 10 13 13 13 16 16 22 22 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 4 12 9 14 9 14 2 13 2 13 19 24 25 19 24 25 9 16 11 26 27 10 20 23 33 10 15 10 15 17 28 17 28 6 16 6 16 18 29 18 29 7 20 7 20 6 26 27 6 26 27 3 4 3 4 3 4 18 30 18 30 1 17 1 17 21 31 21 31 1 15 1 15 23 32 23 32 22 34 22 34 21 34 21 34 4.9819 -177.179 47.7696 -133.2943 -137.8383 41.0978 172.3114 -9.342 -2.1595 176.1872 -95.1821 145.0878 29.1241 79.6692 -40.0609 -156.0246 3.845 -177.4794 65.7407 -60.1172 -176.8094 -179.1897 0.0717 -0.3714 179.6145 -3.78 177.5669 177.2919 -1.3613 -177.7239 4.1456 1.2274 -176.9031 -42.4894 138.8447 136.1768 -42.4891 0.6651 -178.8999 -178.0449 2.3901 132.9592 -46.3151 -48.2419 132.4837 115.5495 -117.1439 -0.9502 -62.711 64.5955 -179.2107 20.7827 -161.5571 141.4067 -40.9331 -104.3342 73.326 -0.3757 179.9488 177.7637 -1.9118 179.8895 0.189 -0.5465 179.7529 0.1769 -178.5543 179.399 0.6678 179.9607 -0.3382 -0.3631 179.3379 -0.1328 -179.8533 178.5884 -1.132 -0.1438 -179.8888 179.5756 -0.1694 0.4117 -179.8418 -179.5734 0.1731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 11956 LenP2D= 38303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00399 0.00884 0.00994 0.01260 0.01509 0.01607 0.01705 0.01897 0.01909 0.02033 0.02043 0.02052 0.02057 0.02065 0.02074 0.02083 0.02101 0.02118 0.02124 0.02144 0.02148 0.02171 0.02186 0.02362 0.02670 0.03762 0.04373 0.04861 0.06360 0.07151 0.07915 0.10440 0.11143 0.12057 0.13868 0.15862 0.15890 0.15987 0.16000 0.16005 0.16032 0.16061 0.16178 0.18086 0.21246 0.21918 0.22014 0.22455 0.22699 0.23178 0.23955 0.24033 0.24383 0.24696 0.24859 0.24998 0.25064 0.25504 0.26652 0.28588 0.29055 0.29675 0.30645 0.30809 0.31309 0.31831 0.31947 0.32163 0.33121 0.34010 0.34118 0.34433 0.34585 0.34751 0.34839 0.34885 0.35087 0.35422 0.36067 0.39765 0.40562 0.40998 0.41205 0.43573 0.43623 0.44669 0.45450 0.45644 0.45853 0.47465 0.47615 0.48535 0.50059 0.51337 0.52962 0.65611 0.90551 1.00386 RFO step: Lambda=-1.75637301D-07. 1 2 3 0.00125104 0.00000235 0.00000000 0.00000120 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.44286 2.38198 2.64407 1.88126 2.35438 2.71565 2.66110 2.78394 2.49378 2.79280 2.59133 2.57597 2.70688 2.68459 2.82424 2.68708 2.84172 2.89677 2.89319 2.08532 2.08502 2.10175 2.07719 2.65631 2.06612 2.64621 2.06142 2.68600 2.66397 2.06663 2.66187 2.06499 2.67531 2.06923 2.67075 2.07105 2.06824 1.90657 2.16169 2.09985 2.01367 2.07554 2.06033 2.12600 2.06617 2.08977 2.12377 2.07049 2.08860 2.16360 2.02443 2.09512 2.11209 2.16764 2.00298 2.02710 1.90557 1.90388 1.84116 1.89602 1.88498 1.91440 1.96065 1.90054 1.89745 1.87633 1.91262 2.11386 2.08120 2.08703 2.09849 2.08475 2.09980 2.05634 2.13393 2.09260 2.06925 2.10686 2.10694 2.08083 2.07785 2.12450 2.14598 1.96682 2.16952 2.07602 2.06950 2.13760 2.07833 2.10075 2.10410 2.15250 2.02069 2.10999 2.06524 2.11880 2.09915 0.08426 -3.10024 0.89985 -2.29569 -2.38346 0.70418 2.98834 -0.18467 -0.01788 3.09229 -1.80981 2.39534 0.33912 1.20159 -0.87644 -2.93267 0.00886 3.14104 1.26520 -0.84713 -2.96907 -3.11151 0.00321 0.00119 3.14026 -0.08101 3.08825 3.11525 0.00132 -3.08841 0.10361 0.00039 -3.09077 -0.72679 2.42458 2.38686 -0.74495 0.00131 -3.12230 -3.11319 0.04638 2.92291 -0.19247 -0.22770 2.94010 1.94655 -2.18659 -0.11745 -1.16248 0.98756 3.05670 0.40290 -2.78227 2.51569 -0.66949 -1.75012 1.34789 -0.00463 -3.12847 3.08636 -0.03747 3.13530 -0.00576 -0.02443 3.11769 -0.00482 -3.13459 3.10935 -0.02041 -3.13369 0.00737 -0.00986 3.13121 0.00200 -3.14061 3.13128 -0.01134 0.00207 -3.14078 -3.13850 0.00184 -0.00383 3.13900 3.14041 0.00006 0.00010 0.00007 -0.00001 -0.00003 -0.00007 -0.00003 0.00001 0.00004 0.00008 0.00008 0.00004 -0.00001 -0.00002 -0.00004 -0.00005 0.00008 0.00003 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 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0.00035 -0.00021 0.00003 -0.00036 -0.00025 -0.00036 -0.00024 0.00024 0.00017 0.00024 0.00017 0.00035 0.00004 0.00024 -0.00008 0.00005 0.00002 0.00016 0.00012 -0.00095 -0.00140 -0.00066 -0.00111 -0.00040 -0.00031 -0.00035 -0.00031 -0.00022 -0.00025 0.00416 0.00337 0.00435 0.00357 0.00480 0.00401 -0.00004 -0.00001 0.00002 0.00005 0.00025 0.00015 0.00028 0.00019 -0.00031 -0.00028 0.00016 0.00019 -0.00026 -0.00016 -0.00029 -0.00019 0.00013 0.00005 0.00009 0.00001 0.00001 0.00001 0.00009 0.00009 0.00003 0.00003 -0.00022 -0.00022 3.44323 2.38213 2.64419 1.88122 2.35426 2.71567 2.66096 2.78418 2.49391 2.79301 2.59143 2.57596 2.70682 2.68451 2.82404 2.68726 2.84177 2.89663 2.89305 2.08526 2.08503 2.10172 2.07719 2.65641 2.06617 2.64619 2.06139 2.68602 2.66403 2.06658 2.66189 2.06498 2.67528 2.06924 2.67079 2.07105 2.06824 1.90651 2.16175 2.09980 2.01378 2.07566 2.06036 2.12599 2.06600 2.08994 2.12401 2.07036 2.08848 2.16352 2.02443 2.09520 2.11210 2.16756 2.00306 2.02674 1.90576 1.90346 1.84139 1.89624 1.88518 1.91440 1.96058 1.90048 1.89772 1.87636 1.91246 2.11386 2.08104 2.08719 2.09843 2.08484 2.09977 2.05627 2.13386 2.09275 2.06908 2.10690 2.10706 2.08071 2.07781 2.12466 2.14603 1.96641 2.16985 2.07605 2.06944 2.13764 2.07836 2.10072 2.10410 2.15251 2.02066 2.11002 2.06522 2.11888 2.09909 0.08418 -3.10108 0.89960 -2.29594 -2.38269 0.70496 2.98914 -0.18396 -0.01805 3.09203 -1.81194 2.39300 0.33667 1.20040 -0.87784 -2.93417 0.00901 3.14149 1.26489 -0.84773 -2.96936 -3.11162 0.00356 0.00098 3.14030 -0.08137 3.08800 3.11489 0.00107 -3.08817 0.10379 0.00062 -3.09060 -0.72643 2.42462 2.38710 -0.74503 0.00136 -3.12228 -3.11304 0.04651 2.92196 -0.19387 -0.22836 2.93899 1.94615 -2.18690 -0.11780 -1.16279 0.98735 3.05645 0.40706 -2.77890 2.52004 -0.66592 -1.74532 1.35191 -0.00467 -3.12847 3.08638 -0.03743 3.13555 -0.00562 -0.02415 3.11787 -0.00514 -3.13486 3.10951 -0.02022 -3.13395 0.00721 -0.01015 3.13102 0.00213 -3.14057 3.13137 -0.01133 0.00207 -3.14077 -3.13841 0.00193 -0.00380 3.13904 3.14019 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000023 0.008835 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.922922e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 20 20 21 21 22 22 23 18 11 19 35 19 8 11 12 10 13 16 22 9 14 10 15 16 13 19 24 25 26 27 17 28 18 29 20 18 30 21 31 23 32 23 33 34 1.8219 1.2605 1.3992 0.9955 1.2459 1.4371 1.4082 1.4732 1.3197 1.4779 1.3713 1.3631 1.4324 1.4206 1.4945 1.4219 1.5038 1.5329 1.531 1.1035 1.1033 1.1122 1.0992 1.4057 1.0933 1.4003 1.0909 1.4214 1.4097 1.0936 1.4086 1.0927 1.4157 1.095 1.4133 1.096 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 8 8 11 10 16 5 5 9 8 8 10 6 6 9 2 2 5 5 5 5 19 19 24 6 6 6 11 11 26 8 8 17 9 9 18 7 7 10 14 14 18 1 1 15 3 3 4 16 16 21 20 20 23 7 7 23 21 21 22 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 11 12 12 13 22 9 14 14 10 15 15 9 16 16 5 13 13 19 24 25 24 25 25 11 26 27 26 27 27 17 28 28 18 29 29 10 20 20 18 30 30 15 17 17 4 12 12 21 31 31 23 32 32 23 33 33 22 34 34 109.2383 123.8559 120.3125 115.3749 118.9195 118.0484 121.8107 118.3826 119.735 121.6832 118.6301 119.6679 123.9651 115.9912 120.0415 121.014 124.1968 114.7626 116.1442 109.1812 109.0842 105.4909 108.6339 108.0014 109.6868 112.3368 108.893 108.7159 107.5055 109.5853 121.1153 119.2442 119.5779 120.2347 119.4474 120.3098 117.8199 122.265 119.8972 118.5591 120.7144 120.7185 119.223 119.0523 121.7247 122.9557 112.6906 124.3042 118.9472 118.5738 122.4753 119.0798 120.3642 120.5559 123.3293 115.7771 120.8934 118.3294 121.3982 120.2723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 35 11 11 12 12 8 8 12 12 8 8 8 11 11 11 13 13 10 10 10 22 22 16 16 5 5 14 14 5 5 9 9 8 8 15 15 8 8 10 10 6 6 9 9 2 2 2 5 5 5 5 5 24 24 25 25 8 8 28 28 9 9 29 29 7 7 10 10 14 14 30 30 16 16 31 31 20 20 32 32 7 7 33 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 19 19 8 8 8 8 11 11 11 11 12 12 12 12 12 12 10 10 13 13 13 16 16 22 22 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 4 12 9 14 9 14 2 13 2 13 19 24 25 19 24 25 9 16 11 26 27 10 20 23 33 10 15 10 15 17 28 17 28 6 16 6 16 18 29 18 29 7 20 7 20 6 26 27 6 26 27 3 4 3 4 3 4 18 30 18 30 1 17 1 17 21 31 21 31 1 15 1 15 23 32 23 32 22 34 22 34 21 34 21 4.8277 -177.6304 51.5579 -131.5331 -136.5624 40.3467 171.2193 -10.581 -1.0243 177.1753 -103.6942 137.2431 19.4301 68.8463 -50.2164 -168.0294 0.5077 179.9682 72.4906 -48.5371 -170.115 -178.2762 0.1842 0.0681 179.9238 -4.6413 176.9437 178.4905 0.0755 -176.953 5.9366 0.0221 -177.0883 -41.6418 138.9185 136.7571 -42.6826 0.0748 -178.8946 -178.3729 2.6576 167.4706 -11.0276 -13.0463 168.4554 111.5292 -125.2822 -6.7295 -66.6053 56.5833 175.1361 23.0846 -159.4124 144.1383 -38.3587 -100.2745 77.2286 -0.2655 -179.248 176.8354 -2.147 179.6395 -0.3303 -1.4 178.6302 -0.2764 -179.5986 178.1528 -1.1693 -179.5474 0.4224 -0.565 179.4048 0.1149 -179.9439 179.4092 -0.6495 0.1185 -179.9535 -179.8226 0.1054 -0.2194 179.8517 179.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.64249999999976 AuxInfo=1/0/N:21,23,20,17,14,22,15,13,12,18,9,16,8,11,19,10,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,23.1/rA:35ClO1OO1NN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s8;s6s9;s2s5;s5;s6s11;s8;s9;s7s10;s14;s1s15s17;s3s4s12;s16;s20;s7;s21s22;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.050388 0.000000 6.891440 3.530060 0.000000 8.431141 3.943001 2.236288 0.000000 5.944849 2.274033 2.741334 3.668628 0.000000 6.260121 3.394715 5.486480 6.570333 3.030609 0.000000 5.388816 5.858362 7.104847 7.755326 4.515267 3.452578 0.000000 4.508633 3.608003 3.281824 4.595810 1.437141 3.121629 3.996630 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0.87904 0.79135 0.06137 0.10847 0.13688 1.17452 0.81401 0.79545 0.24461 0.83359 0.82548 0.83985 0.08675 0.08292 0.11858 1.17427 0.81421 0.73184 0.68911 0.82054 0.98668 0.84861 0.05743 0.25313 0.14256 1.17425 0.81413 0.73129 0.70658 0.80322 0.97465 0.89465 0.07711 0.28304 0.14412 1.17433 0.81396 0.75339 0.53397 0.95194 0.91130 0.77553 0.15250 -0.04429 0.23656 1.17432 0.81389 0.75014 0.56050 0.94701 0.90630 0.78227 0.19466 -0.02550 0.21868 1.17437 0.81381 0.76470 0.43092 0.92455 0.79527 0.85973 -0.01081 0.21343 -0.02214 1.17435 0.81401 0.75065 0.54760 0.90311 0.95210 0.77565 -0.01384 0.15101 0.20904 1.17435 0.81394 0.75061 0.63079 0.92532 0.83958 0.84239 0.02100 -0.04854 0.24149 1.17460 0.81396 0.81360 0.19205 0.93731 0.73786 0.78541 0.09235 0.16005 0.07720 1.17437 0.81400 0.75630 0.52433 0.91504 0.77709 0.93309 -0.01696 0.20013 0.22139 1.17441 0.81412 0.75995 0.50386 0.94007 0.76703 0.90653 0.09960 0.20939 0.01398 1.17442 0.81413 0.77033 0.49643 0.87242 0.78176 0.93363 0.14687 0.21237 0.18028 1.17438 0.81413 0.75762 0.50525 0.93942 0.77836 0.90555 0.11352 0.19096 -0.00820 0.49063 0.20710 0.49950 0.22583 0.50241 0.25247 0.50233 0.23056 0.51006 0.21628 0.51143 0.22090 0.51279 0.22820 0.51293 0.21887 0.51673 0.23876 0.51585 0.23822 0.51619 0.24623 0.46625 0.14545 -2.6220 2.6591 -1.4354 4.0008 -120.8308 -152.9506 -134.3745 18.0355 -9.5639 3.3943 15.2212 -16.8986 1.6774 18.0355 -9.5639 3.3943 -126.3663 -64.4425 15.6613 5.6753 9.3155 -41.2788 -18.0575 -40.1313 9.7659 1.8032 -5803.7467 -3526.5315 -874.6414 503.1819 -528.2289 210.5003 141.7362 -96.4597 159.1742 -1701.3195 -1235.3392 -715.2101 99.7253 4.9514 31.6951 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 0 317.64249999999976 AuxInfo=1/0/N:21,23,20,17,14,22,15,13,12,18,9,16,8,11,19,10,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,23.1/rA:35ClO1OO1NN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s8;s6s9;s2s5;s5;s6s11;s8;s9;s7s10;s14;s1s15s17;s3s4s12;s16;s20;s7;s21s22;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.216443 0.000000 7.273755 3.306325 0.000000 8.786443 3.764594 2.325193 0.000000 6.070903 2.323998 2.769872 3.696496 0.000000 6.397115 3.404597 5.435158 6.491691 3.004322 0.000000 5.059528 6.303607 7.444382 8.174182 4.802715 3.618854 0.000000 4.635679 3.648153 3.439582 4.727460 1.437062 3.097544 4.109240 0.000000 4.120526 4.385113 4.814213 6.074338 2.507405 2.485725 2.907035 1.432420 0.000000 5.301982 4.171565 5.584433 6.638283 2.977013 1.319654 2.463017 2.556207 1.494522 0.000000 6.998707 1.260488 3.203361 4.164933 1.408191 2.461772 5.275021 2.510565 3.152701 3.056793 0.000000 6.882336 2.700729 2.440166 2.458913 1.473197 4.331947 5.719921 2.524381 3.737043 4.266202 2.435437 0.000000 6.663019 2.471958 4.336248 5.647264 2.478128 1.477886 4.865570 2.867633 2.869833 2.410785 1.532906 3.821159 0.000000 4.097933 4.642365 3.276149 4.723010 2.454429 4.471992 5.026579 1.420623 2.467509 3.848861 3.641403 2.985446 4.093178 0.000000 2.787686 5.767430 5.748144 7.138145 3.786437 3.648629 2.942905 2.454718 1.421943 2.521760 4.522175 4.885101 4.099846 2.818398 0.000000 5.632946 5.398548 6.978428 7.813763 4.276579 2.396278 1.371272 3.817156 2.597148 1.503776 4.404943 5.384506 3.775123 4.994864 3.092874 0.000000 2.793016 5.960639 4.545920 6.032136 3.754345 5.205225 5.048771 2.461282 2.857764 4.351847 4.873248 4.339665 5.030276 1.405661 2.454428 5.267885 0.000000 1.821883 6.410270 5.625278 7.106627 4.249185 4.847457 4.127295 2.813809 2.447055 3.809142 5.205001 5.110483 5.007421 2.420291 1.400315 4.456173 1.409710 0.000000 7.686696 3.024201 1.399183 1.245882 2.549897 5.419912 7.168565 3.534130 4.898547 5.525258 3.132913 1.531011 4.554391 3.593336 5.962993 6.773188 4.950754 5.969906 0.000000 6.884394 5.899776 7.971753 8.732472 5.274925 2.800603 2.445746 5.042166 3.883334 2.532276 5.080454 6.383729 4.273311 6.304547 4.409318 1.421372 6.636299 5.799626 7.740844 0.000000 7.539892 7.190283 9.261242 9.889003 6.521168 4.202830 2.836122 6.234858 5.030466 3.816916 6.416731 7.523496 5.678007 7.425002 5.337366 2.437733 7.630665 6.682333 8.945192 1.408599 0.000000 5.891744 7.474894 8.763837 9.357253 6.095081 4.730862 1.363144 5.457342 4.267437 3.712244 6.519358 6.924055 6.081189 6.330508 4.159944 2.344450 6.258303 5.256257 8.409803 2.771029 2.429114 0.000000 7.103879 7.908126 9.625951 10.182110 6.882684 5.014282 2.443898 6.417540 5.193811 4.287949 7.055302 7.769418 6.470879 7.443054 5.241155 2.784633 7.472675 6.455605 9.254235 2.434510 1.415713 1.413298 0.000000 7.738610 2.538780 3.258498 2.619915 2.110993 4.442851 5.874510 3.329140 4.316973 4.517302 2.637771 1.103506 4.080333 4.005944 5.563307 5.476735 5.323596 5.963462 2.112862 6.309242 7.381583 6.970416 7.684408 0.000000 6.411580 3.775141 3.018820 2.891792 2.109640 4.877002 5.539817 2.595434 3.764249 4.514961 3.353008 1.103345 4.577747 2.720034 4.692036 5.474588 3.910771 4.738399 2.154263 6.610046 7.639609 6.693928 7.682620 1.785395 0.000000 5.991988 3.196250 4.180560 5.878370 2.722058 2.161136 5.092163 2.678037 2.698736 2.695201 2.163540 4.125097 1.112198 3.651645 3.681581 4.132418 4.429824 4.417249 4.701115 4.791939 6.186596 6.367172 6.879990 4.638067 4.773993 0.000000 7.659332 2.574916 4.871784 6.109832 3.379992 2.108178 5.710885 3.940825 3.943899 3.300500 2.138156 4.572046 1.099200 5.117393 5.127188 4.499372 6.071717 6.051074 5.122107 4.698947 6.079365 6.837792 7.044909 4.687163 5.446887 1.806885 0.000000 4.957728 4.602179 2.500827 3.941498 2.658501 5.173408 6.011819 2.175129 3.454085 4.727054 3.827172 2.733042 4.563203 1.093346 3.910947 5.936980 2.165297 3.413058 2.901718 7.206014 8.357472 7.308708 8.409537 3.829848 2.482944 4.157760 5.492415 0.000000 2.913497 6.494640 6.783152 8.144407 4.675959 3.884616 2.542679 3.444579 2.176474 2.720907 5.253352 5.824868 4.607182 3.909102 1.090856 2.810632 3.439478 2.166258 6.973080 3.987615 4.739740 3.563295 4.570756 6.402849 5.648507 4.247210 5.546732 5.001763 0.000000 2.926755 6.792004 4.906004 6.373595 4.630855 6.277807 6.029095 3.454154 3.951305 5.445214 5.777461 5.009577 6.011803 2.177659 3.443466 6.333548 1.093613 2.181356 5.395191 7.709681 8.668816 7.178518 8.439488 6.039480 4.487456 5.350752 7.022650 2.504190 4.339525 0.000000 7.479697 5.479991 7.838719 8.654141 5.257874 2.446352 3.413524 5.217203 4.187859 2.715546 4.774752 6.426230 3.818168 6.555091 4.897419 2.167982 7.023033 6.288142 7.671277 1.092744 2.197996 3.862146 3.444175 6.308646 6.827143 4.433148 4.010545 7.386064 4.582494 8.111188 0.000000 8.556373 7.785726 10.088848 10.679597 7.371447 4.870776 3.931113 7.187565 6.009276 4.706435 7.115158 8.374213 6.311998 8.423696 6.359243 3.436966 8.669683 7.721001 9.765744 2.177732 1.094992 3.430529 2.186189 8.155112 8.564628 6.879794 6.551994 9.335860 5.739346 9.717221 2.548971 0.000000 5.787255 8.247563 9.252495 9.777424 6.680832 5.669474 2.087730 5.941751 4.832295 4.550388 7.275781 7.383997 6.948668 6.625717 4.512113 3.316661 6.397828 5.389690 8.866472 3.866351 3.433985 1.095952 2.188395 7.473388 6.998428 7.164863 7.773803 7.590885 3.925322 7.212304 4.956653 4.355638 0.000000 7.852550 8.943608 10.677646 11.156565 7.933757 6.091711 3.421926 7.464571 6.248340 5.381361 8.123289 8.761802 7.554514 8.445623 6.208528 3.878376 8.412419 7.360575 10.263222 3.438016 2.194667 2.180546 1.094464 8.636846 8.626784 7.970249 8.100668 9.412550 5.483239 9.340967 4.372681 2.542596 2.527741 0.000000 8.050740 3.928716 0.995522 2.408713 3.743748 6.321733 8.438820 4.417733 5.783725 6.543832 4.029036 3.302106 5.132648 4.144170 6.676486 7.953976 5.326652 6.472621 1.966393 8.916525 10.220292 9.759164 10.612303 4.000176 3.849755 4.948025 5.539044 3.268058 7.715724 5.549444 8.735037 11.026454 10.244520 11.665758 0.000000 0.2941571 0.1754570 0.1232036 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= 250 252 252 252 252 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 11888 LenP2D= 38014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.73D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1465.13152034868 -1464.97417575261 0.157344596068 -1465.33235250159 -0.358176748980 -1465.38423562063 -0.051883119032 -1465.49988770418 -0.115652083549 -1465.50534614432 -0.005458440146 -1465.50634889229 -0.001002747964 -1465.50650774976 -0.000158857473 -1465.50652480129 -0.000017051530 -1465.50643043730 0.000094363988 -1465.50642967613 0.000000761171 -1465.50643111102 -0.000001434889 -1465.50643147308 -0.000000362058 -1465.50643152703 -0.000000053953 -1465.50643152964 -0.000000002610 -1465.50643152989 -0.000000000246 -1465.50643153002 -0.000000000136 -1465.50643153003 -0.000000000005 -1465.50643153 18 1.460467317735e+03 -7.395376929687e+03 2.491402679479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03157990e+00 1.04618756e+00 -5.64721198e-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 33 34 35 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022313528 0.041415796 -0.007898930 0.042005588 -0.058101729 0.011643370 -0.003769436 0.010674436 -0.028221436 0.046729151 -0.019873630 0.045758472 -0.005858785 0.008077443 0.002345707 -0.001162625 -0.014755110 -0.006325327 0.004848980 0.005404416 0.002926455 0.008826533 -0.009772977 -0.003249252 -0.002741854 -0.007991134 0.000022562 -0.007287328 0.012049072 0.008348472 -0.027912219 0.051960749 -0.003916379 -0.010108126 -0.013783122 0.010262656 -0.001568674 -0.012574602 -0.016707258 0.009306583 -0.002960557 0.004883455 -0.005122584 0.000111132 -0.000266071 0.005379603 0.002144098 -0.001960538 0.003135226 0.006028633 0.001140352 0.011194212 -0.022282877 0.003478140 -0.030041642 0.008737988 -0.023183623 0.002331895 -0.004519737 -0.005802455 -0.008082710 -0.005021317 -0.008563367 0.000339532 0.001712867 0.006183392 -0.004584302 0.002679540 0.009813859 0.002463948 0.012780343 -0.007390088 0.001146325 -0.003915850 -0.008306347 -0.000701962 0.002964694 0.004697971 0.004149684 0.011230628 0.007677533 -0.002803790 -0.000480221 -0.000721581 -0.000144257 -0.000048410 0.000124520 0.000561083 0.001484744 -0.000144508 0.002099496 -0.000295496 -0.001956825 -0.002721936 -0.000730332 -0.001491475 -0.000511361 -0.000518401 -0.000588209 -0.003912225 0.000539680 0.002621868 -0.003168494 -0.002370759 0.004764884 0.058101729 0.014419991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1465.52736648192 -1465.52739211479 -0.000025632877 -1465.52739197967 0.000000135127 -1465.52739223197 -0.000000252310 -1465.52739232830 -0.000000096330 -1465.52739234185 -0.000000013549 -1465.52739234239 -0.000000000533 -1465.52739234246 -0.000000000073 -1465.52739234251 -0.000000000048 -1465.52739234 9 1.459566583071e+03 -7.352209702860e+03 2.470334687532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711487 -18.828018 -18.781925 -18.758883 -14.067006 -14.017094 -14.014156 -10.055269 -10.020417 -9.980922 -9.979362 -9.972642 -9.972287 -9.962955 -9.951149 -9.949037 -9.944679 -9.938989 -9.937592 -9.935584 -9.934527 -9.932683 -9.926588 -9.190485 -7.016309 -7.002487 -7.002133 -1.033933 -0.976078 -0.954262 -0.898010 -0.884952 -0.862374 -0.822400 -0.774861 -0.745495 -0.732959 -0.718567 -0.706636 -0.690740 -0.659527 -0.617998 -0.590541 -0.587529 -0.579970 -0.576480 -0.541076 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3.058633 3.048960 2.848146 2.955364 2.867388 2.921541 2.949853 2.758953 2.997320 2.924814 3.272430 3.009570 3.798729 3.848980 4.280770 4.837522 5.134898 5.170658 16.518604 16.517547 16.576295 34.868698 57.410760 57.403992 57.405386 57.406820 57.409816 57.407451 57.403316 57.391274 57.404702 57.391681 57.396836 57.400526 57.404628 57.389101 57.383943 57.384921 80.071779 80.069451 80.068489 105.854861 105.842663 105.843718 561.936905 1.459566583071D+03 PT5087.600S 2018-04-10T10:26:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.003253 -0.193743 -0.427028 -0.191528 -0.231015 0.005618 -0.004621 0.240308 0.320068 -0.045937 0.184232 -0.518373 -0.603059 -0.259196 -0.322278 0.056176 -0.263685 -0.190928 0.215617 -0.298787 -0.188940 -0.382655 -0.170998 0.302276 0.274663 0.245118 0.267115 0.273656 0.267669 0.259004 0.268197 0.244505 0.245928 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-0.04171 0.02595 -0.00842 -0.06289 -0.04293 0.13522 0.30757 -0.20745 -0.32427 -0.00102 -0.00346 0.01022 -0.00371 -0.01676 0.00745 -0.00136 0.00562 0.00789 0.00954 -0.02684 -0.05572 0.02913 0.00258 -0.00226 -0.01760 -0.00662 -0.00105 -0.00087 -0.01192 0.00332 0.00027 0.00231 -0.00353 -0.00338 0.00085 -0.00054 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97467 1.01020 1.08896 0.92795 1.79915 1.78611 1.80223 0.22755 0.22858 0.22786 0.87792 0.71183 0.91127 0.89051 0.64424 0.97368 1.13253 0.85915 0.97602 0.86112 1.08083 1.09082 1.20159 0.32899 0.28472 0.41024 1.13236 0.85938 0.95345 0.88972 1.10455 1.22781 1.11335 0.32218 0.48024 0.33668 1.13255 0.85913 0.97979 0.85127 1.16978 1.04476 1.15713 0.30517 0.35202 0.36508 1.15918 0.83101 0.81626 0.74468 1.07928 0.98697 1.01972 0.30781 0.07858 0.18429 1.15984 0.83020 0.88656 0.80058 0.95193 1.07174 0.86006 0.09894 0.19740 0.17982 1.15976 0.83027 0.88717 0.76124 1.01478 1.02668 0.88097 0.10146 0.24437 0.13043 1.17436 0.81388 0.75693 0.38564 0.90391 0.84112 0.82712 -0.10775 -0.05419 0.20680 1.17432 0.81378 0.75029 0.45263 0.89255 0.91195 0.80643 -0.17166 -0.12127 0.20320 1.17443 0.81370 0.76730 0.44209 0.89369 0.86605 0.79530 0.03063 0.09965 0.11952 1.17458 0.81402 0.79447 0.25901 0.81939 0.81754 0.83469 0.08495 0.07349 0.13562 1.17426 0.81418 0.73585 0.67619 0.81690 0.99708 0.85162 0.05816 0.24923 0.13967 1.17426 0.81411 0.73205 0.70711 0.79830 0.98059 0.89371 0.06565 0.29309 0.14308 1.17434 0.81400 0.75191 0.54787 0.94243 0.90448 0.78066 0.16225 -0.02210 0.24710 1.17437 0.81390 0.75554 0.55429 0.95671 0.89651 0.76288 0.18618 -0.03433 0.21622 1.17440 0.81383 0.76354 0.44696 0.89637 0.85640 0.81442 -0.00256 0.10964 0.08665 1.17438 0.81404 0.75289 0.55365 0.90145 0.94675 0.76727 -0.01168 0.13483 0.21145 1.17447 0.81395 0.74567 0.67749 0.91053 0.79745 0.83439 -0.00361 -0.04382 0.24477 1.17470 0.81398 0.81427 0.21872 0.91861 0.72398 0.77280 0.09592 0.16120 0.07774 1.17438 0.81400 0.75622 0.54127 0.89396 0.87650 0.84121 0.00271 0.17489 0.20638 1.17444 0.81412 0.75866 0.52740 0.90789 0.87488 0.81472 0.07835 0.13608 0.11041 1.17443 0.81414 0.76985 0.49816 0.85030 0.89422 0.83697 0.14968 0.18835 0.19769 1.17442 0.81415 0.75852 0.51342 0.91696 0.86144 0.82713 0.14695 0.02420 0.12880 0.50183 0.19024 0.50622 0.22244 0.50445 0.25037 0.51122 0.21745 0.51180 0.21878 0.50967 0.20683 0.51082 0.22795 0.50787 0.20413 0.51436 0.24235 0.51599 0.23715 0.51297 0.25190 0.46999 0.14164 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 Cl O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.050554 -0.226009 -0.419736 -0.216684 -0.207771 -0.037073 -0.037131 0.252168 0.287791 -0.002356 0.192248 -0.513154 -0.601956 -0.302944 -0.282280 0.040361 -0.245044 -0.151284 0.228070 -0.281534 -0.196948 -0.373788 -0.165989 0.307927 0.271340 0.245184 0.271331 0.269418 0.283507 0.261226 0.288003 0.243285 0.246866 0.235136 0.388377 0.00000 -9.90249702e-01 7.46956017e-01 -2.29846507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5170 1.8986 -0.5842 3.2064 -120.9072 -153.3615 -137.1918 22.3976 -11.0819 3.2854 16.2463 -16.2080 -0.0383 22.3976 -11.0819 3.2854 -105.0296 -98.9351 12.0856 -18.9264 -1.2071 -23.3817 -7.2215 -38.7153 12.1203 8.4959 -5840.0276 -3948.5643 -784.7637 584.1202 -555.0658 341.1287 102.4656 -25.1930 111.8771 -1730.7373 -1271.8342 -770.8106 118.4969 19.4040 42.8201 0 -1465.5273923 6.004E-9 4.46E-5 12.0787204,-12.0502427,-0.0284776,16.652083,-8.2390875,2.4426309 C01 [X(C16H12Cl1N3O3)] -0.9902497 0.746956 -0.2298465 @ -0.000047979 0.000087589 -0.000003558 0.000018985 -0.000075062 0.000004015 -0.000022887 0.000007709 -0.000003026 -0.000055451 0.000024182 -0.000036218 0.000009980 0.000032155 -0.000083962 -0.000040248 -0.000059307 -0.000008575 -0.000028078 0.000017203 0.000027021 -0.000026502 0.000055643 0.000018188 0.000054630 -0.000176490 0.000008779 -0.000024439 0.000167564 0.000045659 -0.000066371 0.000057275 -0.000013365 0.000076570 0.000011644 0.000061323 0.000149188 0.000014030 -0.000004137 0.000004729 -0.000068238 0.000000282 -0.000065948 0.000074786 -0.000017394 0.000030542 -0.000053004 -0.000017166 0.000030347 0.000084816 0.000009932 0.000025760 -0.000126892 0.000005453 0.000056595 -0.000071671 0.000025541 -0.000029961 -0.000004405 -0.000001560 -0.000003289 0.000017268 0.000017472 0.000024483 0.000009822 0.000017221 -0.000024020 -0.000027274 -0.000019091 0.000002734 0.000010496 -0.000005100 -0.000025453 0.000012885 -0.000024017 -0.000026667 -0.000024707 -0.000014224 -0.000006360 0.000012367 -0.000010813 0.000015536 -0.000023522 0.000007722 0.000013085 0.000007312 -0.000000397 -0.000000534 -0.000016654 -0.000002756 0.000002783 0.000006677 -0.000002581 -0.000001581 -0.000002682 -0.000001205 0.000002887 0.000006801 -0.000002502 0.000000648 0.000006121 0.000011924 -0.000023713 0.000005564 0.000011118 317.64249999999976 AuxInfo=1/0/N:21,23,20,17,14,22,15,13,12,18,9,16,8,11,19,10,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,23.1/rA:35ClO1OO1NN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s8;s6s9;s2s5;s5;s6s11;s8;s9;s7s10;s14;s1s15s17;s3s4s12;s16;s20;s7;s21s22;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292106 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.64249999999976 0 1 AuxInfo=1/0/N:21,23,20,17,14,22,15,13,12,18,9,16,8,11,19,10,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,23.1/rA:35ClO1OO1NN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s8;s6s9;s2s5;s5;s6s11;s8;s9;s7s10;s14;s1s15s17;s3s4s12;s16;s20;s7;s21s22;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9147.inp" -scrdir="/scratch/" chk=000292106-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 000292106 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000223 0.000075 0.040258 0.012390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.190989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.7810698181 262 612 262 85 85 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 35 35 35 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 0 317.64249999999976 AuxInfo=1/0/N:21,23,20,17,14,22,15,13,12,18,9,16,8,11,19,10,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,23.1/rA:35ClO1OO1NN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s8;s6s9;s2s5;s5;s6s11;s8;s9;s7s10;s14;s1s15s17;s3s4s12;s16;s20;s7;s21s22;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.216443 0.000000 7.273755 3.306325 0.000000 8.786443 3.764594 2.325193 0.000000 6.070902 2.323998 2.769873 3.696496 0.000000 6.397114 3.404598 5.435158 6.491691 3.004322 0.000000 5.059528 6.303608 7.444383 8.174182 4.802715 3.618854 0.000000 4.635679 3.648153 3.439581 4.727460 1.437062 3.097544 4.109241 0.000000 4.120525 4.385114 4.814214 6.074338 2.507405 2.485725 2.907035 1.432421 0.000000 5.301981 4.171565 5.584433 6.638283 2.977012 1.319654 2.463017 2.556207 1.494521 0.000000 6.998706 1.260488 3.203362 4.164934 1.408191 2.461771 5.275021 2.510564 3.152701 3.056793 0.000000 6.882335 2.700729 2.440166 2.458913 1.473196 4.331948 5.719921 2.524381 3.737043 4.266201 2.435437 0.000000 6.663019 2.471959 4.336248 5.647264 2.478129 1.477886 4.865570 2.867632 2.869833 2.410785 1.532906 3.821159 0.000000 4.097933 4.642365 3.276149 4.723010 2.454428 4.471992 5.026579 1.420622 2.467509 3.848860 3.641402 2.985445 4.093178 0.000000 2.787686 5.767430 5.748145 7.138145 3.786436 3.648628 2.942905 2.454719 1.421942 2.521759 4.522174 4.885100 4.099846 2.818398 0.000000 5.632946 5.398548 6.978428 7.813763 4.276579 2.396278 1.371272 3.817157 2.597148 1.503776 4.404943 5.384506 3.775124 4.994864 3.092874 0.000000 2.793016 5.960640 4.545921 6.032136 3.754346 5.205225 5.048771 2.461283 2.857765 4.351846 4.873248 4.339666 5.030277 1.405662 2.454428 5.267885 0.000000 1.821883 6.410271 5.625278 7.106627 4.249185 4.847457 4.127295 2.813810 2.447055 3.809142 5.205001 5.110483 5.007421 2.420292 1.400316 4.456173 1.409710 0.000000 7.686695 3.024201 1.399183 1.245882 2.549897 5.419912 7.168565 3.534129 4.898547 5.525257 3.132913 1.531011 4.554391 3.593335 5.962992 6.773188 4.950755 5.969906 0.000000 6.884393 5.899776 7.971753 8.732471 5.274925 2.800603 2.445745 5.042166 3.883334 2.532276 5.080453 6.383729 4.273311 6.304546 4.409318 1.421371 6.636298 5.799626 7.740843 0.000000 7.539892 7.190283 9.261241 9.889003 6.521167 4.202830 2.836122 6.234858 5.030466 3.816916 6.416731 7.523496 5.678007 7.425002 5.337366 2.437732 7.630665 6.682333 8.945191 1.408599 0.000000 5.891744 7.474894 8.763837 9.357252 6.095080 4.730862 1.363143 5.457342 4.267436 3.712244 6.519357 6.924054 6.081188 6.330507 4.159943 2.344450 6.258302 5.256257 8.409802 2.771029 2.429115 0.000000 7.103879 7.908126 9.625951 10.182110 6.882684 5.014282 2.443898 6.417540 5.193811 4.287950 7.055302 7.769418 6.470879 7.443053 5.241155 2.784633 7.472675 6.455605 9.254235 2.434510 1.415713 1.413298 0.000000 7.738610 2.538781 3.258498 2.619914 2.110993 4.442852 5.874510 3.329141 4.316973 4.517302 2.637771 1.103506 4.080334 4.005944 5.563307 5.476735 5.323596 5.963462 2.112862 6.309242 7.381583 6.970416 7.684408 0.000000 6.411580 3.775141 3.018820 2.891792 2.109640 4.877003 5.539817 2.595434 3.764250 4.514960 3.353008 1.103345 4.577748 2.720033 4.692036 5.474588 3.910772 4.738398 2.154263 6.610046 7.639609 6.693927 7.682620 1.785395 0.000000 5.991988 3.196250 4.180560 5.878370 2.722058 2.161135 5.092163 2.678037 2.698736 2.695200 2.163540 4.125097 1.112198 3.651645 3.681581 4.132418 4.429824 4.417249 4.701115 4.791939 6.186595 6.367171 6.879990 4.638068 4.773993 0.000000 7.659332 2.574917 4.871785 6.109832 3.379993 2.108177 5.710885 3.940824 3.943899 3.300500 2.138156 4.572046 1.099200 5.117393 5.127188 4.499372 6.071718 6.051075 5.122107 4.698947 6.079364 6.837792 7.044908 4.687163 5.446887 1.806885 0.000000 4.957728 4.602180 2.500827 3.941498 2.658501 5.173408 6.011820 2.175129 3.454085 4.727054 3.827172 2.733042 4.563203 1.093346 3.910947 5.936980 2.165297 3.413058 2.901718 7.206014 8.357472 7.308708 8.409537 3.829848 2.482944 4.157760 5.492416 0.000000 2.913497 6.494641 6.783152 8.144407 4.675959 3.884615 2.542679 3.444580 2.176474 2.720906 5.253351 5.824867 4.607181 3.909102 1.090856 2.810632 3.439478 2.166259 6.973079 3.987615 4.739740 3.563295 4.570756 6.402849 5.648507 4.247210 5.546732 5.001763 0.000000 2.926755 6.792004 4.906004 6.373595 4.630855 6.277806 6.029095 3.454153 3.951305 5.445213 5.777460 5.009576 6.011802 2.177659 3.443466 6.333548 1.093612 2.181356 5.395191 7.709680 8.668815 7.178518 8.439488 6.039480 4.487455 5.350752 7.022650 2.504189 4.339525 0.000000 7.479697 5.479991 7.838719 8.654142 5.257875 2.446352 3.413524 5.217203 4.187858 2.715546 4.774752 6.426230 3.818168 6.555091 4.897418 2.167981 7.023033 6.288142 7.671277 1.092744 2.197995 3.862146 3.444175 6.308646 6.827143 4.433148 4.010545 7.386064 4.582494 8.111187 0.000000 8.556373 7.785726 10.088848 10.679597 7.371446 4.870776 3.931113 7.187565 6.009276 4.706435 7.115158 8.374213 6.311998 8.423695 6.359242 3.436966 8.669683 7.721001 9.765743 2.177732 1.094992 3.430529 2.186189 8.155112 8.564628 6.879794 6.551993 9.335860 5.739346 9.717221 2.548971 0.000000 5.787255 8.247563 9.252495 9.777424 6.680832 5.669474 2.087730 5.941751 4.832295 4.550389 7.275781 7.383996 6.948668 6.625717 4.512113 3.316661 6.397828 5.389690 8.866472 3.866351 3.433985 1.095952 2.188394 7.473388 6.998428 7.164863 7.773803 7.590885 3.925322 7.212305 4.956653 4.355639 0.000000 7.852550 8.943609 10.677646 11.156565 7.933757 6.091711 3.421926 7.464571 6.248340 5.381361 8.123289 8.761802 7.554514 8.445623 6.208527 3.878376 8.412419 7.360575 10.263222 3.438017 2.194667 2.180546 1.094464 8.636846 8.626784 7.970249 8.100668 9.412551 5.483239 9.340967 4.372680 2.542596 2.527741 0.000000 8.050740 3.928716 0.995522 2.408714 3.743748 6.321733 8.438820 4.417732 5.783725 6.543832 4.029037 3.302106 5.132647 4.144170 6.676486 7.953976 5.326653 6.472622 1.966394 8.916524 10.220291 9.759164 10.612303 4.000176 3.849755 4.948025 5.539044 3.268058 7.715724 5.549444 8.735036 11.026453 10.244520 11.665758 0.000000 C16H12ClN3O3 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 0 317.64249999999976 AuxInfo=1/0/N:21,23,20,17,14,22,15,13,12,18,9,16,8,11,19,10,1,7,6,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1,23.1/rA:35ClO1OO1NN2N2C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s5;s8;s6s9;s2s5;s5;s6s11;s8;s9;s7s10;s14;s1s15s17;s3s4s12;s16;s20;s7;s21s22;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2941571 0.1754570 0.1232036 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= 13861 NPrTT= 71394 LenC2= 11888 LenP2D= 38014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.73D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 251 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1465.15632821685 -1464.81289942577 0.343428791085 -1465.31100343039 -0.498104004617 -1465.40388092057 -0.092877490179 -1465.51411647673 -0.110235556164 -1465.52442804687 -0.010311570140 -1465.52693769618 -0.002509649310 -1465.52725386571 -0.000316169525 -1465.52732612918 -0.000072263471 -1465.52733296503 -0.000006835857 -1465.52747093406 -0.000137969027 -1465.52747003720 0.000000896860 -1465.52747145321 -0.000001416009 -1465.52747162755 -0.000000174345 -1465.52747169708 -0.000000069529 -1465.52747170054 -0.000000003455 -1465.52747170107 -0.000000000530 -1465.52747170114 -0.000000000071 -1465.52747170114 -0.000000000003 -1465.52747170 19 1.459566503686e+03 -7.352210124927e+03 2.470335079722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628022. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.94D+02 9.35D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.69D+02 1.93D+00. 105 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.19D-01 1.10D-01. 105 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 6.61D-04 1.72D-03. 96 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.33D-07 2.90D-05. 22 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.86D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.69D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.672 -5.889 240.705 -14.057 17.609 137.838 501.411 -51.018 494.950 -32.046 68.877 269.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3751S 2018-04-10T10:42:08.000+02:00 -100.71146 -18.82803 -18.78193 -18.75887 -14.06701 -14.01709 -14.01417 -10.05527 -10.02042 -9.98092 -9.97936 -9.97264 -9.97228 -9.96296 -9.95115 -9.94904 -9.94468 -9.93898 -9.93759 -9.93558 -9.93452 -9.93268 -9.92658 -9.19046 -7.01629 -7.00247 -7.00211 -1.03394 -0.97607 -0.95427 -0.89801 -0.88496 -0.86237 -0.82240 -0.77486 -0.74549 -0.73296 -0.71857 -0.70663 -0.69074 -0.65952 -0.61800 -0.59054 -0.58753 -0.57997 -0.57648 -0.54108 -0.52346 -0.49935 -0.47396 -0.46862 -0.46386 -0.45362 -0.44218 -0.43935 -0.42987 -0.42872 -0.42373 -0.41684 -0.40621 -0.40491 -0.38087 -0.37981 -0.37613 -0.37128 -0.36837 -0.36590 -0.35660 -0.35164 -0.34889 -0.34640 -0.33297 -0.31580 -0.30445 -0.29108 -0.27781 -0.27302 -0.26734 -0.25704 -0.24883 -0.24420 -0.22873 -0.22293 -0.21495 -0.21004 -0.10864 -0.07632 -0.06953 -0.06601 -0.06357 -0.04128 -0.02471 -0.00900 0.02294 0.06052 0.07598 0.08217 0.08621 0.09237 0.09607 0.10269 0.11700 0.11787 0.12320 0.12924 0.13433 0.14416 0.14655 0.15020 0.15274 0.15696 0.16610 0.17077 0.18105 0.18596 0.19535 0.20292 0.20858 0.22027 0.23308 0.23644 0.24026 0.24494 0.25296 0.25537 0.26074 0.26501 0.27429 0.28382 0.28688 0.30086 0.30369 0.30652 0.31347 0.32544 0.32952 0.33193 0.33422 0.34490 0.34571 0.34999 0.35527 0.35892 0.36336 0.36873 0.37101 0.37972 0.38203 0.38648 0.39002 0.39451 0.39565 0.41424 0.41792 0.42446 0.43899 0.44687 0.45049 0.45715 0.46549 0.46785 0.47135 0.49033 0.50145 0.51115 0.52220 0.52661 0.53336 0.54099 0.55691 0.57129 0.58250 0.58783 0.60004 0.60787 0.61447 0.61744 0.62836 0.63887 0.65518 0.66116 0.66577 0.67838 0.68102 0.68671 0.70053 0.71765 0.74072 0.74743 0.76125 0.77248 0.78587 0.79958 0.81015 0.82054 0.82439 0.85998 0.86678 0.87341 0.88047 0.89088 0.90406 0.91406 0.91963 0.95249 0.96288 0.97417 0.98713 0.99623 1.00371 1.01078 1.01773 1.04311 1.07869 1.08927 1.10510 1.11255 1.12641 1.15001 1.16953 1.20170 1.21534 1.25048 1.28931 1.29894 1.30912 1.34180 1.41647 1.45303 1.47097 1.48958 1.52971 1.56929 1.66701 1.71194 5.86832 5.90102 5.90301 8.81190 22.25535 22.36546 22.39798 22.43056 22.49125 22.51344 22.54832 22.56556 22.58073 22.59786 22.61330 22.66763 22.67871 22.69615 22.72756 22.76762 31.51642 31.53378 31.54284 41.43334 41.51817 41.54320 217.71597 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 Cl O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.050534 -0.226036 -0.419758 -0.216678 -0.207861 -0.037124 -0.037163 0.252009 0.287779 -0.002237 0.192331 -0.513166 -0.602019 -0.302887 -0.282183 0.040374 -0.245070 -0.151276 0.228121 -0.281523 -0.196909 -0.373769 -0.166053 0.307926 0.271351 0.245196 0.271346 0.269381 0.283494 0.261239 0.288003 0.243266 0.246883 0.235155 0.388390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O N N N C C C C C C C C C C C C C C C C -0.050534 -0.226036 -0.031367 -0.216678 -0.207861 -0.037124 -0.037163 0.252009 0.287779 -0.002237 0.192331 0.066111 -0.085477 -0.033507 0.001311 0.040374 0.016169 -0.151276 0.228121 0.006479 0.046357 -0.126886 0.069101 0.00000 -1.07662919e+00 6.27089688e-01 -1.97612896e-01 2.80672380e+02 -5.88867835e+00 2.40704907e+02 -1.40569602e+01 1.76094880e+01 1.37838498e+02 -3.9777 -0.0017 0.0004 0.0012 3.7794 8.1222 29.6668 38.7319 43.4098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6577 38.7023 43.4014 60.8776 64.5732 77.7624 85.3629 115.8405 140.4768 166.2584 192.6197 215.2603 258.4914 278.8298 288.8517 321.9633 327.6234 343.8763 370.5988 401.0337 411.3472 443.3510 450.1016 460.3849 481.0598 493.8936 524.9598 540.4452 567.2346 579.9468 614.3892 633.3328 651.1543 663.7691 678.9754 699.7980 735.0570 749.3590 763.7437 794.4134 806.3598 809.2585 827.1349 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