Gaussian 09 GINC-KIMIK2070 CBGUSER 000173990 EM64L-G09RevD.01 23-Sep-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 216.21749999999992 1 1 AuxInfo=1/0/N:8,7,16,14,15,12,13,9,10,4,5,11,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3/rA:33SNNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s7;s6;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17674.inp" -scrdir="/scratch/" chk=000173990.chk nprocshared=4 mem=3800MB #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 000173990 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 32 14 14 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 6 4 6 7 10 11 28 5 17 18 19 20 9 8 21 22 23 24 25 10 26 27 12 13 14 29 15 30 16 31 16 32 33 1.8158 1.7464 1.4944 1.2854 1.4776 1.358 1.4039 1.015 1.5234 1.0956 1.0943 1.0953 1.0933 1.4624 1.5137 1.0946 1.0951 1.0955 1.0949 1.0955 1.335 1.0837 1.0779 1.3982 1.3981 1.3948 1.0873 1.3949 1.084 1.3947 1.0861 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 10 10 11 2 2 2 5 5 17 1 1 1 4 4 19 1 1 2 2 2 2 8 8 21 7 7 7 23 23 24 6 6 10 3 3 9 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 7 7 11 28 28 5 17 18 17 18 18 4 19 20 19 20 20 2 9 9 8 21 22 21 22 22 23 24 25 24 25 25 10 26 26 9 27 27 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 90.5811 114.407 119.3093 126.2478 128.5842 115.7647 115.649 107.03 107.1011 109.2537 112.0731 111.6217 109.595 104.8996 108.4048 111.8993 110.6726 112.1605 108.7212 115.1028 117.1612 127.7334 109.272 109.1174 107.9526 111.4542 111.1163 107.8404 111.7436 110.0674 111.6138 107.803 107.6676 107.7761 118.7332 119.6478 121.5779 127.1823 112.7289 120.0555 120.239 120.2252 119.5357 120.2351 120.5902 119.1747 120.2261 123.5562 116.2176 120.0022 120.0048 119.993 120.0023 120.065 119.9327 119.9987 120.0041 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 6 6 6 7 7 7 4 4 7 7 4 4 4 6 6 6 11 11 28 28 10 10 28 28 2 2 2 17 17 17 18 18 18 1 1 2 2 2 2 2 21 21 21 22 22 22 6 6 26 26 3 3 13 13 3 3 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 6 6 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 19 20 2 9 5 17 18 5 17 18 1 9 1 9 8 21 22 8 21 22 9 27 9 27 12 13 12 13 1 19 20 1 19 20 1 19 20 10 26 10 26 23 24 25 23 24 25 23 24 25 3 27 3 27 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 24.0408 -94.2235 145.8868 -14.0213 165.4487 20.7101 -99.6506 141.7205 -161.3346 78.3047 -40.3242 -1.8428 178.7535 -179.6319 0.9644 91.3185 -146.5895 -29.6435 -90.9905 31.1016 148.0476 179.9862 -2.1364 0.5458 178.4232 179.9642 -0.0134 -0.5948 179.4275 -28.4496 88.2679 -150.1249 88.6847 -154.5978 -32.9906 -147.9471 -31.2296 90.3776 30.5788 -151.7183 -150.0281 27.6748 60.5507 -179.7047 -60.0779 -60.1252 59.6193 179.2461 179.5674 -60.688 58.9387 -179.9743 2.2877 2.369 -175.369 -179.9652 0.0172 0.0126 179.9949 179.9746 -0.1577 -0.0032 179.8645 -0.0169 179.994 -179.9995 0.0114 -0.0018 179.9645 -179.879 0.0873 0.0118 -179.9851 -179.9991 0.004 -0.0025 179.9944 -179.9688 0.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7839 LenP2D= 25024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.10D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00291 0.00457 0.00610 0.01058 0.01197 0.01446 0.01785 0.01977 0.01983 0.02122 0.02127 0.02130 0.02140 0.02150 0.02156 0.02158 0.02158 0.02161 0.02373 0.02611 0.02655 0.04173 0.04248 0.04740 0.05393 0.05490 0.05593 0.05808 0.06005 0.08665 0.09236 0.09545 0.10916 0.11397 0.12858 0.15734 0.15944 0.15990 0.15992 0.16000 0.16000 0.16002 0.16009 0.16046 0.16190 0.16244 0.21355 0.21923 0.21976 0.22012 0.22059 0.22412 0.23004 0.23122 0.23813 0.24165 0.24837 0.26041 0.28198 0.30089 0.30863 0.31223 0.32269 0.34172 0.34186 0.34199 0.34219 0.34243 0.34313 0.34339 0.34394 0.34490 0.34833 0.35143 0.35255 0.35274 0.35324 0.35616 0.35742 0.36729 0.36893 0.42146 0.42483 0.45179 0.45365 0.46332 0.46508 0.46753 0.47829 0.53177 0.58575 0.64247 RFO step: Lambda=-2.27644609D-08. 1 2 0.00110887 0.00000061 0.00000039 0.00000012 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 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 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 3.60134 3.44281 2.82162 2.56925 2.81462 2.55972 2.71060 1.93974 2.90401 2.09268 2.08470 2.07796 2.07591 2.67735 2.91498 2.08686 2.08606 2.08529 2.08603 2.08594 2.64650 2.07085 2.06910 2.67890 2.67848 2.66366 2.07367 2.66426 2.06860 2.67157 2.06780 2.67415 2.06835 2.06747 1.56303 2.02683 2.07770 2.17674 2.22792 2.05248 2.00267 1.87305 1.90042 1.91070 1.94551 1.93669 1.89694 1.82167 1.88013 1.88313 1.97185 1.96730 1.93220 1.95818 2.13815 2.18668 1.96566 1.90194 1.86616 1.93894 1.92749 1.85918 1.94651 1.91306 1.94350 1.88898 1.88843 1.88135 2.14232 2.06390 2.07697 2.16734 2.02200 2.09385 2.04687 2.13437 2.10190 2.09039 2.10085 2.09190 2.08036 2.12461 2.07798 2.09782 2.08718 2.09818 2.10716 2.08256 2.09340 2.08863 2.09777 2.09676 0.46995 -1.63022 2.56631 -0.25337 2.90696 0.43748 -1.67068 2.54088 -2.76736 1.40767 -0.66396 -0.06111 3.06113 -3.13543 -0.01319 1.70321 -2.42013 -0.41703 -1.50747 0.65238 2.65547 3.08854 -0.05210 -0.06971 3.07284 2.94433 -0.20680 -0.18101 2.95105 -0.57227 1.46532 -2.61116 1.50715 -2.73845 -0.53175 -2.65912 -0.62153 1.58518 -0.10634 3.03408 3.05650 -0.08626 1.06581 -3.12581 -1.04565 -1.07338 1.01819 3.09834 -3.13238 -1.04082 1.03934 3.08202 -0.06056 -0.05839 3.08221 -3.14085 -0.00955 0.01009 3.14139 3.13526 -0.02959 -0.01616 3.10218 0.00199 3.14039 -3.12937 0.00903 0.01033 3.13918 -3.10864 0.02021 -0.00778 3.14106 3.13702 0.00268 0.00156 3.13591 -3.12721 0.00714 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 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0.00008 0.00002 0.00001 0.00006 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 0.00005 -0.00001 -0.00004 0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00004 0.00000 -0.00006 0.00005 -0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00010 -0.00018 -0.00013 0.00003 0.00014 -0.00014 -0.00017 -0.00013 -0.00004 -0.00006 -0.00002 0.00006 -0.00005 -0.00004 -0.00016 -0.00055 -0.00055 -0.00056 -0.00043 -0.00044 -0.00045 0.00021 0.00007 0.00011 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0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00012 -0.00007 0.00002 0.00001 -0.00009 -0.00009 -0.00004 0.00003 0.00002 0.00007 0.00004 0.00004 -0.00008 -0.00007 -0.00058 -0.00062 -0.00062 -0.00046 -0.00050 -0.00050 -0.00015 -0.00041 -0.00030 -0.00056 -0.00128 -0.00132 -0.00113 -0.00117 0.00008 0.00010 0.00011 0.00001 0.00004 0.00004 0.00010 0.00012 0.00013 0.00035 0.00040 0.00034 0.00039 0.00031 0.00031 0.00029 0.00036 0.00036 0.00034 0.00034 0.00034 0.00032 -0.00037 -0.00010 -0.00042 -0.00015 0.00004 -0.00004 0.00008 0.00000 -0.00011 -0.00026 -0.00015 -0.00030 0.00004 -0.00001 0.00012 0.00007 0.00010 0.00000 0.00025 0.00015 -0.00009 -0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00011 0.00006 3.60137 3.44289 2.82164 2.56925 2.81462 2.55973 2.71062 1.93974 2.90401 2.09267 2.08470 2.07796 2.07591 2.67733 2.91499 2.08685 2.08607 2.08529 2.08603 2.08595 2.64652 2.07085 2.06910 2.67891 2.67850 2.66367 2.07368 2.66426 2.06859 2.67157 2.06780 2.67416 2.06835 2.06747 1.56301 2.02683 2.07764 2.17681 2.22798 2.05247 2.00263 1.87306 1.90034 1.91065 1.94554 1.93674 1.89697 1.82171 1.88012 1.88309 1.97189 1.96729 1.93219 1.95820 2.13811 2.18671 1.96567 1.90191 1.86616 1.93892 1.92752 1.85919 1.94651 1.91303 1.94352 1.88899 1.88844 1.88134 2.14232 2.06389 2.07697 2.16731 2.02203 2.09385 2.04681 2.13444 2.10189 2.09040 2.10084 2.09190 2.08035 2.12462 2.07798 2.09782 2.08718 2.09818 2.10718 2.08255 2.09339 2.08863 2.09778 2.09675 0.46989 -1.63034 2.56624 -0.25335 2.90697 0.43739 -1.67077 2.54083 -2.76733 1.40769 -0.66389 -0.06107 3.06118 -3.13550 -0.01326 1.70263 -2.42075 -0.41765 -1.50793 0.65187 2.65497 3.08839 -0.05251 -0.07001 3.07227 2.94305 -0.20812 -0.18214 2.94988 -0.57219 1.46542 -2.61106 1.50716 -2.73842 -0.53171 -2.65902 -0.62141 1.58530 -0.10599 3.03448 3.05684 -0.08587 1.06613 -3.12550 -1.04536 -1.07302 1.01854 3.09868 -3.13204 -1.04048 1.03966 3.08165 -0.06066 -0.05881 3.08206 -3.14081 -0.00959 0.01017 3.14139 3.13515 -0.02985 -0.01631 3.10188 0.00203 3.14037 -3.12925 0.00910 0.01043 3.13918 -3.10839 0.02036 -0.00787 3.14103 3.13699 0.00270 0.00158 3.13587 -3.12709 0.00720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.005600 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.906884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 6 4 6 7 10 11 28 5 17 18 19 20 9 8 21 22 23 24 25 10 26 27 12 13 14 29 15 30 16 31 16 32 33 1.9057 1.8219 1.4931 1.3596 1.4894 1.3545 1.4344 1.0265 1.5367 1.1074 1.1032 1.0996 1.0985 1.4168 1.5425 1.1043 1.1039 1.1035 1.1039 1.1038 1.4005 1.0958 1.0949 1.4176 1.4174 1.4095 1.0973 1.4099 1.0947 1.4137 1.0942 1.4151 1.0945 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 10 10 11 2 2 2 5 5 17 1 1 1 4 4 19 1 1 2 2 2 2 8 8 21 7 7 7 23 23 24 6 6 10 3 3 9 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 7 7 11 28 28 5 17 18 17 18 18 4 19 20 19 20 20 2 9 9 8 21 22 21 22 22 23 24 25 24 25 25 10 26 26 9 27 27 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 89.5549 116.1287 119.0436 124.7183 127.6506 117.5987 114.7446 107.3178 108.8863 109.4748 111.4695 110.9643 108.6868 104.3741 107.7237 107.8954 112.9788 112.7181 110.7072 112.1955 122.5071 125.2878 112.6242 108.9732 106.9229 111.0931 110.4373 106.5232 111.5267 109.6103 111.3545 108.2307 108.1991 107.7934 122.7458 118.2527 119.0015 124.1793 115.8518 119.9689 117.2773 122.2904 120.4301 119.7704 120.37 119.857 119.1958 121.7313 119.0598 120.1963 119.5868 120.2167 120.7314 119.3216 119.943 119.6699 120.1935 120.1353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 5 5 6 6 6 7 7 7 4 4 7 7 4 4 4 6 6 6 11 11 28 28 10 10 28 28 2 2 2 17 17 17 18 18 18 1 1 2 2 2 2 2 21 21 21 22 22 22 6 6 26 26 3 3 13 13 3 3 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 6 6 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 19 20 2 9 5 17 18 5 17 18 1 9 1 9 8 21 22 8 21 22 9 27 9 27 12 13 12 13 1 19 20 1 19 20 1 19 20 10 26 10 26 23 24 25 23 24 25 23 24 25 3 27 3 27 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 26.9262 -93.4047 147.0387 -14.5168 166.5564 25.0656 -95.723 145.5816 -158.558 80.6535 -38.0419 -3.5012 175.3901 -179.6468 -0.7555 97.5868 -138.6632 -23.8942 -86.3716 37.3784 152.1474 176.9602 -2.9852 -3.9941 176.0606 168.6978 -11.8486 -10.3711 169.0825 -32.7887 83.9564 -149.6087 86.3532 -156.9017 -30.4668 -152.3561 -35.611 90.8239 -6.0927 173.8401 175.1246 -4.9426 61.0666 -179.0956 -59.9115 -61.5001 58.3377 177.5218 -179.4722 -59.6344 59.5497 176.5867 -3.4701 -3.3456 176.5976 -179.9575 -0.5472 0.5781 179.9885 179.6371 -1.6952 -0.9261 177.7416 0.1137 179.9309 -179.2997 0.5175 0.5919 179.8617 -178.1118 1.158 -0.4459 179.9695 179.7381 0.1535 0.0895 179.6744 -179.1758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.21749999999992 AuxInfo=1/0/N:8,7,16,14,15,12,13,9,10,4,5,11,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3/rA:33SNNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s7;s6;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.570324 0.000000 4.317698 4.822016 0.000000 2.653342 1.494358 6.019867 0.000000 1.815778 2.426361 5.944164 1.523381 0.000000 1.746376 1.285351 3.709772 2.339363 2.532034 0.000000 4.012428 1.477634 5.311794 2.564831 3.799219 2.466077 0.000000 4.733082 2.439460 5.917102 3.341036 4.368998 3.264916 1.513654 0.000000 2.742321 2.468125 2.411984 3.763578 3.934432 1.462442 3.054308 3.676635 0.000000 3.011813 3.580822 1.358005 4.693447 4.601696 2.407913 4.288711 5.009151 1.334990 0.000000 5.164806 6.054508 1.403900 7.136757 6.912909 4.890822 6.633948 7.307414 3.730134 2.488604 0.000000 6.517443 7.241539 2.429566 8.413087 8.245646 6.123653 7.658856 8.226860 4.837712 3.725881 1.398151 0.000000 4.981468 6.340578 2.429357 7.190824 6.779570 5.139412 7.147338 7.964920 4.292976 2.958275 1.398104 2.415943 0.000000 7.505083 8.463173 3.705250 9.552295 9.286210 7.311551 8.956343 9.582075 6.108612 4.906197 2.421667 1.394846 2.789765 0.000000 6.218095 7.706453 3.705101 8.495620 8.012891 6.509523 8.523133 9.358198 5.686977 4.352031 2.421579 2.789587 1.394918 2.415867 0.000000 7.377053 8.666077 4.200165 9.588810 9.183825 7.476415 9.338611 10.087803 6.464097 5.157525 2.796265 2.415819 2.416125 1.394671 1.394950 0.000000 3.130125 2.096753 6.349520 1.095617 2.185288 2.896390 2.942907 4.021490 4.250200 5.036923 7.379667 8.674307 7.330944 9.755027 8.582624 9.714475 0.000000 3.587254 2.123422 6.863921 1.094253 2.178658 3.167037 2.710459 3.091478 4.508650 5.573108 8.051407 9.285041 8.190593 10.472649 9.515860 10.575788 1.789387 0.000000 2.398434 2.918021 6.340410 2.167573 1.095271 3.024268 4.154836 4.343938 4.302676 5.055884 7.353018 8.634671 7.305389 9.705862 8.544908 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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|33 H 1S|2S 0.74106 1.22731 0.97801 1.00691 1.09481 0.85297 1.79510 1.79209 1.80964 0.21061 0.21135 0.20837 0.66831 0.62616 0.85276 0.43551 0.32169 0.82391 1.15917 0.83097 0.83152 0.66787 1.00700 0.99240 1.09934 0.03341 0.11314 0.31729 1.15907 0.83114 0.82713 0.72629 0.98748 1.01582 1.13854 0.09245 0.19357 0.42538 1.17431 0.81417 0.73957 0.61522 0.89616 0.78722 0.96380 0.12937 0.04175 0.17337 1.17420 0.81420 0.72112 0.78896 0.79537 0.95222 0.95928 0.06870 0.19756 0.24994 1.17439 0.81400 0.77263 0.48993 0.89998 0.90962 0.78350 -0.00349 0.00046 0.20136 1.17429 0.81423 0.73900 0.64040 0.95846 0.76712 0.92850 0.20375 0.06159 0.11033 1.17418 0.81439 0.72714 0.67534 0.92920 0.92694 0.88370 0.18162 0.19625 0.13330 1.17412 0.81420 0.73161 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4.8344 -3.0390 -2.3664 35.1206 -33.0388 -13.0647 0.2286 5.7950 -19.4002 0.5624 -11.0591 -0.9203 16.3916 -5140.2346 -1046.8674 -229.0505 20.9135 -57.0934 -13.9804 -19.3476 -37.5583 -6.3922 -1070.7404 -1250.4924 -235.2406 -22.8360 -6.6205 -13.0936 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 0 216.21749999999992 AuxInfo=1/0/N:8,7,16,14,15,12,13,9,10,4,5,11,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3/rA:33SNNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s7;s6;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.653128 0.000000 4.517862 4.898668 0.000000 2.729012 1.493136 6.150115 0.000000 1.905748 2.440708 6.111448 1.536734 0.000000 1.821855 1.359590 3.730099 2.421975 2.626230 0.000000 4.106339 1.489431 5.322400 2.570443 3.814778 2.524589 0.000000 4.892656 2.522987 5.693919 3.479267 4.485341 3.352340 1.542539 0.000000 2.846181 2.466035 2.434649 3.777005 4.010643 1.416794 3.027141 3.640990 0.000000 3.176930 3.739530 1.354546 4.885292 4.762903 2.472882 4.424583 4.917613 1.400468 0.000000 5.423682 6.222666 1.434388 7.385401 7.151617 4.976053 6.736953 7.054185 3.790147 2.503186 0.000000 6.756162 7.323319 2.435347 8.571279 8.463947 6.153615 7.647624 7.934377 4.858180 3.723527 1.417615 0.000000 5.341626 6.675134 2.497733 7.647711 7.126806 5.347779 7.427582 7.725976 4.423285 3.030657 1.417392 2.460491 0.000000 7.805376 8.621794 3.733887 9.812279 9.577177 7.400158 9.019052 9.278451 6.164158 4.933010 2.445562 1.409549 2.835409 0.000000 6.623053 8.079631 3.770220 9.019349 8.423653 6.746195 8.832804 9.101719 5.826681 4.432465 2.438497 2.823202 1.409864 2.445757 0.000000 7.752819 8.958808 4.257859 10.016419 9.564535 7.659453 9.550983 9.806163 6.576015 5.223180 2.824503 2.447450 2.455457 1.413733 1.415100 0.000000 3.171914 2.127493 6.575660 1.107397 2.198544 2.974401 2.996528 4.192195 4.254513 5.347275 7.811146 8.943753 8.120362 10.189084 9.475929 10.431666 0.000000 3.690583 2.131849 6.948142 1.103178 2.188985 3.273577 2.705771 3.262298 4.543304 5.720668 8.214334 9.383240 8.497823 10.645143 9.876709 10.871753 1.796150 0.000000 2.473239 2.926309 6.373461 2.211346 1.099607 3.098273 4.160324 4.453501 4.367661 5.054098 7.361362 8.702457 7.252313 9.780162 8.522102 9.705992 3.103124 2.441993 0.000000 2.474917 3.367001 6.928341 2.207309 1.098522 3.546366 4.707509 5.483485 4.920652 5.576788 7.894568 9.218776 7.773656 10.280037 9.012016 10.192617 2.426525 2.768978 1.808348 0.000000 4.446554 2.123077 4.805359 3.385836 4.555583 2.713641 1.104317 2.196596 2.752649 4.107887 6.239211 7.006506 7.095021 8.404262 8.475784 9.061256 3.612312 3.715365 5.006343 5.420823 0.000000 4.692274 2.096231 6.326067 2.593822 4.068163 3.336757 1.103896 2.187964 4.010480 5.405435 7.743205 8.637127 8.428690 10.014733 9.834894 10.558270 2.732564 2.501183 4.502675 4.791239 1.769606 0.000000 4.756207 2.816166 4.950826 3.968814 4.682576 3.201718 2.201427 1.103487 3.177379 4.281632 6.245042 7.116235 6.903806 8.424093 8.246652 8.931338 4.783522 3.928961 4.543768 5.754793 2.569904 3.112841 0.000000 5.936198 3.465602 6.310651 4.391554 5.521951 4.316822 2.177373 1.103881 4.431421 5.698918 7.678376 8.415389 8.477234 9.778036 9.831041 10.424075 4.967624 4.083442 5.517194 6.481650 2.521166 2.519291 1.788407 0.000000 5.004424 2.804888 6.458631 3.322037 4.222869 3.761176 2.199525 1.103833 4.331630 5.560516 7.771194 8.747637 8.294610 10.054001 9.664897 10.472183 4.154489 2.807914 4.001872 5.174778 3.117608 2.545127 1.788011 1.783736 0.000000 3.838792 2.726233 2.698291 4.192474 4.742377 2.162882 2.701300 3.217594 1.095847 2.156464 4.130836 4.952786 5.022984 6.334867 6.387254 6.952916 4.622266 4.810965 5.081818 5.687670 2.133282 3.704514 2.765584 3.787860 4.116051 0.000000 2.733842 4.080405 2.080157 4.963526 4.506130 2.725401 5.044347 5.560496 2.166128 1.094918 2.712898 4.088911 2.696210 5.092380 4.061930 5.086515 5.435267 5.853187 4.764443 5.203172 4.892911 5.972260 4.952132 6.449485 6.044548 3.126870 0.000000 5.143151 5.020640 1.026464 6.391986 6.583928 4.037281 5.155615 5.481490 2.629628 2.043696 2.084148 2.542564 3.371802 3.946335 4.518638 4.753979 6.781949 7.122525 6.869652 7.450127 4.483677 6.142782 4.758498 5.936746 6.364615 2.456232 2.985207 0.000000 7.116860 7.309674 2.650198 8.644610 8.730901 6.262341 7.431762 7.719202 4.888766 3.991433 2.187867 1.097341 3.455701 2.175098 3.920521 3.440451 8.971693 9.417589 9.015679 9.527166 6.676572 8.386521 6.946642 8.071295 8.621359 4.746795 4.595159 2.314234 0.000000 4.534304 6.137305 2.773880 6.966899 6.289271 4.801131 7.049718 7.351146 4.119351 2.791872 2.199845 3.461988 1.094657 3.929511 2.164540 3.438358 7.486322 7.808807 6.360951 6.896893 6.867683 8.028526 6.567563 8.201376 7.800938 4.901036 2.120247 3.768876 4.374313 0.000000 8.815203 9.491303 4.603736 10.729707 10.573088 8.314309 9.782040 10.025440 7.026954 5.870287 3.435631 2.169617 3.929631 1.094232 3.439894 2.180151 11.076992 11.551325 10.795112 11.288077 9.094445 10.762155 9.175711 10.440122 10.852216 7.080958 6.117399 4.633368 2.496128 5.023683 0.000000 6.890121 8.606879 4.659388 9.417719 8.659253 7.263687 9.479554 9.736091 6.499595 5.116098 3.429045 3.917692 2.167273 3.438074 1.094524 2.178688 9.894584 10.271742 8.700016 9.168318 9.216179 10.468112 8.886645 10.530772 10.207312 7.168001 4.550261 5.487103 5.015023 2.477640 4.345886 0.000000 8.732641 10.031219 5.351848 11.060330 10.552901 8.722141 10.642262 10.881854 7.662370 6.301032 3.918559 3.439039 3.444635 2.179761 2.180369 1.094060 11.472005 11.920873 10.675326 11.146532 10.154821 11.649708 9.992073 11.497860 11.533786 8.046544 6.108878 5.827993 4.343838 4.335873 2.514657 2.510694 0.000000 1.0595577 0.1789450 0.1578034 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7781 LenP2D= 24754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1011.72141752316 -1011.63118311556 0.090234407594 -1011.81637387183 -0.185190756268 -1011.49442605885 0.321947812982 -1011.96581339573 -0.471387336886 -1011.97832657584 -0.012513180106 -1011.99344672545 -0.015120149612 -1011.99450083879 -0.001054113338 -1011.99457305275 -0.000072213960 -1011.99457501684 -0.000001964092 -1011.99462457906 -0.000049562219 -1011.99462436092 0.000000218140 -1011.99462477967 -0.000000418751 -1011.99462489695 -0.000000117280 -1011.99462493872 -0.000000041764 -1011.99462494138 -0.000000002667 -1011.99462494142 -0.000000000037 -1011.99462494143 -0.000000000010 -1011.99462494 18 1.008931941707e+03 -4.619154724071e+03 1.465988076231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 498073600 MDV= 287733393 LenX= 287733393 LenY= 287692148 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26938635e+00 -3.58141453e-01 -2.22308573e-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 16 7 7 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 1 1 1 1 1 -0.029693508 0.032506010 0.008627089 0.056741493 -0.008763382 -0.017348304 0.016070435 -0.014563877 0.004515764 0.007125886 -0.006014908 -0.004403998 0.026482840 0.005073692 0.002826448 -0.079805578 -0.024445164 0.018796879 -0.002873863 0.003993888 0.000032848 0.005353680 -0.008920191 0.005922632 0.064097411 -0.007405092 -0.004066982 -0.057332446 0.016915112 -0.003194401 0.002127259 0.010040549 -0.002978929 0.000702482 -0.013873327 0.002967513 -0.000321401 0.015757455 -0.003554735 -0.005353073 -0.005931909 0.001385684 0.000586856 0.005977156 -0.001314876 -0.015199595 0.004720192 -0.001525382 0.002125315 0.002730798 -0.006795588 0.005493134 -0.000299715 -0.000067849 0.000509575 0.001190998 0.004411359 -0.001387698 0.003113029 -0.002437735 -0.005006702 -0.001621065 -0.002748465 0.003156103 0.001236744 -0.004525650 -0.003889732 -0.001164327 0.003799439 0.002558048 -0.005210162 -0.000844688 0.004931051 0.002016272 0.002050743 0.003512808 -0.007512493 -0.001064171 0.000574184 0.011662872 -0.001433156 -0.001840309 -0.009930509 0.002640869 0.002012735 -0.006618434 0.001592465 0.007764938 0.002115903 -0.000317584 -0.003704175 -0.004031645 0.000876722 -0.000061972 0.005411548 -0.001236955 -0.005456185 0.001843981 -0.000587004 0.079805578 0.015553407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1012.02250026806 -1012.02257546973 -0.000075201675 -1012.02257524176 0.000000227968 -1012.02260236769 -0.000027125931 -1012.02260080592 0.000001561778 -1012.02260279779 -0.000001991877 -1012.02260278678 0.000000011010 -1012.02260281590 -0.000000029121 -1012.02260281648 -0.000000000575 -1012.02260281659 -0.000000000111 -1012.02260281660 -0.000000000007 -1012.02260282 11 1.007778905701e+03 -4.573073346664e+03 1.443817568353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 498073600 MDV= 287733393 LenX= 287733393 LenY= 287692148 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.242641 -14.198654 -14.196408 -10.133168 -10.106639 -10.089339 -10.077451 -10.076006 -10.073568 -10.054963 -10.025161 -10.024930 -10.017250 -10.016360 -10.013773 -10.011916 -7.843786 -5.866906 -5.862162 -5.852915 -1.047617 -1.031399 -0.898005 -0.888499 -0.872101 -0.823948 -0.813084 -0.793241 -0.780388 -0.733423 -0.715356 -0.708873 -0.685325 -0.655177 -0.636700 -0.615981 -0.600709 -0.593449 -0.581335 -0.561068 -0.548070 -0.528934 -0.523713 -0.518680 -0.513388 -0.501939 -0.496098 -0.492322 -0.489663 -0.484239 -0.478940 -0.458547 -0.454903 -0.438499 -0.434648 -0.427237 -0.425601 -0.416235 -0.362399 -0.347265 -0.339698 -0.313654 -0.226375 -0.163738 -0.150416 -0.140975 -0.114518 -0.112423 -0.076252 -0.054059 -0.049793 -0.035688 -0.031195 -0.023922 -0.019551 -0.009848 -0.007478 0.002884 0.012459 0.017009 0.034998 0.038804 0.041934 0.045387 0.049775 0.052500 0.055916 0.064803 0.074982 0.084976 0.094114 0.098364 0.107731 0.118261 0.118822 0.127579 0.131347 0.132282 0.146292 0.151718 0.168210 0.171019 0.179084 0.179712 0.181743 0.188267 0.194689 0.200642 0.209734 0.219933 0.226705 0.236296 0.239589 0.243423 0.256141 0.264714 0.270864 0.276587 0.279449 0.288476 0.290805 0.293832 0.300540 0.309815 0.316285 0.322872 0.329875 0.333610 0.350865 0.367129 0.370935 0.373876 0.402098 0.410539 0.440582 0.454437 0.469626 0.486610 0.501115 0.515729 0.521950 0.532885 0.547156 0.555360 0.588670 0.603002 0.650125 0.657433 0.683598 0.726504 0.755453 0.763888 0.781463 0.791529 0.805768 0.815373 0.820566 0.835354 0.858925 0.873444 0.894653 0.914957 0.919151 0.935962 0.949556 0.963240 0.969774 0.980041 0.988128 0.996567 1.039386 1.041691 1.058739 1.104188 1.111170 1.181069 1.187165 1.204894 1.231798 1.321870 1.377374 1.434999 4.977881 5.008528 5.096014 7.318365 22.163955 22.225387 22.362968 22.384798 22.411147 22.426978 22.443653 22.465221 22.499189 22.517566 22.558601 22.582094 22.657240 31.347061 31.385774 191.576262 121.095910 22.045926 22.044607 15.956603 15.955294 15.957957 15.958881 15.956883 15.956397 15.953873 15.954646 15.954937 15.955683 15.955864 15.957011 15.955929 18.392558 17.453330 17.459582 17.473194 1.839304 1.932916 1.619903 1.706109 1.548486 1.629658 1.747384 1.596539 1.763748 1.636091 1.459760 1.607585 1.473423 1.528936 1.526552 1.258277 1.479935 1.231846 1.170923 1.314337 1.331242 1.277713 1.288926 1.237252 1.361676 1.300613 1.380248 1.282662 1.242605 1.313859 1.280895 1.202639 1.249172 1.197259 1.661895 1.408362 1.203100 1.361633 1.319828 1.896296 1.144117 1.480683 1.745195 1.967063 1.387474 1.611385 1.884473 2.069592 1.320850 1.273374 1.721868 1.321617 1.148448 1.512530 1.311798 1.214493 1.738911 1.375738 1.432100 1.352844 1.358210 1.253759 1.227002 1.150023 1.206042 1.394062 1.324826 1.335424 1.329605 1.555993 1.264951 1.538052 1.424045 1.116477 1.096994 1.394256 1.419625 1.295012 1.315214 1.464149 1.234060 1.425709 1.336111 1.564113 1.609275 1.399040 1.614207 1.794121 1.590997 1.603453 1.457704 1.985382 1.954361 1.598425 1.882981 1.711934 1.977214 1.790915 1.859125 1.772593 1.872693 2.047038 1.594997 2.160328 2.086295 2.134798 2.443275 1.900744 2.437143 1.864442 1.907932 1.794984 2.060062 2.375211 2.330418 2.147579 2.515983 2.080272 2.314702 3.356028 1.981308 2.235050 1.925380 2.252677 2.388102 2.918123 2.358452 2.578001 2.880040 2.857088 2.949237 2.660442 2.889069 2.974945 2.931002 2.892108 2.910984 2.960132 2.853971 2.822024 2.904776 2.882768 2.752500 2.748571 2.682275 2.634687 2.658225 2.701801 2.633010 2.709137 2.683184 2.605844 2.613297 2.690725 2.827200 2.671727 2.730973 2.824992 2.835077 3.823829 3.020983 3.801320 13.838504 13.883199 13.863098 29.783995 57.408287 57.404986 57.408500 57.409139 57.401972 57.406773 57.405891 57.380849 57.381298 57.392294 57.395760 57.393610 57.381720 80.070090 80.070413 495.283393 1.007778905701D+03 PT3074.600S 2017-09-23T05:22:03.000+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 S N N 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 H H H H H 0.343424 -0.052109 -0.396868 -0.334932 -0.721535 -0.042377 -0.397663 -0.642054 -0.333571 0.009586 0.524953 -0.428967 -0.361222 -0.189846 -0.231385 -0.236915 0.287540 0.270288 0.317699 0.312463 0.261369 0.259707 0.234362 0.261732 0.230920 0.269377 0.232471 0.320236 0.241101 0.230017 0.254614 0.250345 0.257239 1.00000 -10.08934 -10.07745 -10.07601 -10.07357 -10.05496 -10.02516 -10.02493 -10.01725 -10.01636 -10.01377 -10.01192 -7.84379 -5.86691 -5.86216 -5.85292 -1.04762 -1.03140 -0.89801 -0.88850 -0.87210 -0.82395 -0.81308 -0.79324 -0.78039 -0.73342 -0.71536 -0.70887 -0.68533 -0.65518 -0.63670 -0.61598 -0.60071 -0.59345 -0.58133 -0.56107 -0.54807 -0.52893 -0.52371 -0.51868 -0.51339 -0.50194 -0.49610 -0.49232 -0.48966 -0.48424 -0.47894 -0.45855 -0.45490 -0.43850 -0.43465 -0.42724 -0.42560 -0.41624 -0.36240 -0.34727 -0.33970 -0.31365 -0.22637 -0.16374 -0.15042 -0.14097 -0.11452 -0.11242 -0.07625 -0.05406 -0.04979 -0.03569 -0.03120 -0.02392 -0.01955 -0.00985 -0.00748 0.00288 0.01246 0.01701 0.03500 0.03880 0.04193 0.04539 0.04978 0.05250 0.05592 0.06480 0.07498 0.08498 0.09411 0.09836 0.10773 0.11826 0.11882 0.12758 0.13135 0.13228 0.14629 0.15172 0.16821 0.17102 0.17908 0.17971 0.18174 0.18827 0.19469 0.20064 0.20973 0.21993 0.22670 0.23630 0.23959 0.24342 0.25614 0.26471 0.27086 0.27659 0.27945 0.28848 0.29080 0.29383 0.30054 0.30982 0.31628 0.32287 0.32987 0.33361 0.35086 0.36713 0.37094 0.37388 0.40210 0.41054 0.44058 0.45444 0.46963 0.48661 0.50112 0.51573 0.52195 0.53288 0.54716 0.55536 0.58867 0.60300 0.65013 0.65743 0.68360 0.72650 0.75545 0.76389 0.78146 0.79153 0.80577 0.81537 0.82057 0.83535 0.85893 0.87344 0.89465 0.91496 0.91915 0.93596 0.94956 0.96324 0.96977 0.98004 0.98813 0.99657 1.03939 1.04169 1.05874 1.10419 1.11117 1.18107 1.18717 1.20489 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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 0.74110 1.22726 0.97890 1.00649 1.09376 0.87997 1.79424 1.78997 1.81005 0.21123 0.21204 0.20881 0.64952 0.59335 0.85101 0.48306 0.34085 0.87037 1.15922 0.83100 0.82485 0.71060 0.95184 0.96869 1.14044 0.04198 0.10273 0.38902 1.15914 0.83110 0.82952 0.74282 0.98835 1.00756 1.12043 0.11318 0.17731 0.42863 1.17433 0.81422 0.73817 0.62231 0.86193 0.79908 0.97230 0.09493 0.04208 0.20521 1.17433 0.81419 0.72328 0.79234 0.75645 0.92254 0.96609 0.10129 0.14138 0.28049 1.17451 0.81406 0.76858 0.48687 0.88837 0.87997 0.76386 -0.02847 -0.04899 0.22700 1.17433 0.81427 0.73673 0.64829 0.95712 0.74551 0.92835 0.21263 0.06080 0.10737 1.17423 0.81441 0.72620 0.68549 0.93716 0.92699 0.85148 0.20799 0.20666 0.10094 1.17417 0.81420 0.73356 0.53201 0.88303 0.91940 0.87925 0.05276 0.05328 0.26458 1.17441 0.81406 0.77245 0.45385 0.89239 0.94637 0.73702 0.00134 0.07781 0.17995 1.17438 0.81414 0.76673 0.29116 0.79973 0.93320 0.84456 -0.11589 -0.17240 0.14770 1.17435 0.81412 0.75033 0.55897 0.91802 0.90966 0.79648 0.09070 0.16513 0.23808 1.17433 0.81413 0.75137 0.52851 0.93924 0.89016 0.80104 0.12239 0.10139 0.22484 1.17443 0.81414 0.76023 0.52389 0.92555 0.91394 0.76103 0.04351 0.06492 0.20250 1.17443 0.81411 0.75879 0.54075 0.90706 0.92851 0.76339 -0.03197 0.13738 0.21427 1.17443 0.81415 0.75920 0.54165 0.95023 0.88982 0.75867 0.13439 0.00915 0.19943 0.50811 0.21268 0.50936 0.22603 0.50798 0.17976 0.50465 0.19316 0.51388 0.24941 0.51226 0.23312 0.50919 0.25584 0.50561 0.24301 0.50822 0.26043 0.50970 0.24042 0.51099 0.24076 0.49132 0.17930 0.51281 0.25059 0.51529 0.24996 0.51253 0.23473 0.51275 0.23795 0.51224 0.23146 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 S N N 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 H H H H H 0.258014 -0.120362 -0.398040 -0.324576 -0.672386 0.074240 -0.385405 -0.631538 -0.306243 -0.049663 0.516697 -0.415843 -0.347414 -0.184136 -0.206714 -0.231126 0.279216 0.264609 0.312263 0.302192 0.236704 0.254623 0.234968 0.251377 0.231346 0.249882 0.248249 0.329380 0.236599 0.234749 0.252737 0.249299 0.256301 1.00000 2.58562527e+00 -4.47439018e-01 -2.91000418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5720 -1.1373 -0.7396 6.7106 -16.4870 -78.6170 -103.9320 4.7367 -2.8762 4.5576 49.8583 -12.2717 -37.5867 4.7367 -2.8762 4.5576 12.7729 -45.6742 33.8806 -2.3110 5.7249 1.5551 -7.9858 -15.1337 8.7200 -17.8230 -5161.7612 -1124.8585 -280.9143 -18.5606 13.8305 -86.3614 50.0954 110.5231 35.7794 -1122.7855 -1302.3390 -252.3760 62.8831 30.9813 -46.4903 0 -1012.0226028 6.388E-9 6.608E-6 37.0684455,-9.1236905,-27.944755,3.5215919,-2.1383646,3.3884515 C01 [X(C13H17N2S1)] 1.9514023 -0.7116934 -0.0874338 @ -0.000008380 0.000024641 0.000003296 0.000002857 -0.000011157 -0.000019901 -0.000006685 0.000007283 -0.000003448 0.000011793 0.000005329 0.000003176 0.000002605 -0.000007965 0.000007348 -0.000009663 -0.000024911 0.000000504 0.000005907 -0.000001777 0.000008281 -0.000003557 0.000002085 0.000001090 0.000013492 0.000006960 -0.000009163 -0.000003701 -0.000002757 0.000008369 0.000018144 0.000003931 -0.000000419 -0.000000042 0.000002866 0.000000589 -0.000007766 0.000007839 0.000002452 -0.000000974 0.000001107 -0.000000140 0.000007826 0.000002619 -0.000002968 -0.000005176 0.000000607 -0.000002509 -0.000004020 -0.000007370 0.000001946 -0.000000360 -0.000008028 0.000001474 0.000000478 0.000001244 0.000001284 -0.000000438 -0.000000270 -0.000001043 -0.000003486 0.000002228 0.000003113 0.000000143 -0.000004191 -0.000003412 -0.000001844 -0.000004120 0.000000224 0.000000529 -0.000003235 -0.000001285 -0.000000555 -0.000002614 0.000002512 0.000000725 -0.000002232 0.000006763 0.000011635 -0.000003394 -0.000006573 -0.000003717 0.000001050 -0.000003585 -0.000000433 0.000001001 -0.000002361 -0.000015553 0.000001999 0.000006216 -0.000000642 0.000003357 -0.000001134 0.000000497 0.000002922 0.000000417 0.000000361 0.000004954 -0.000001116 216.21749999999992 AuxInfo=1/0/N:8,7,16,14,15,12,13,9,10,4,5,11,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3/rA:33SNNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s7;s6;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000173990 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.21749999999992 1 1 AuxInfo=1/0/N:8,7,16,14,15,12,13,9,10,4,5,11,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3/rA:33SNNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s7;s6;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1872.inp" -scrdir="/scratch/" chk=000173990-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 000173990 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 32 14 14 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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| 0.000093 0.000022 0.044760 0.015089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.932241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.4542872429 202 464 202 62 62 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 33 33 33 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 0 216.21749999999992 AuxInfo=1/0/N:8,7,16,14,15,12,13,9,10,4,5,11,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3/rA:33SNNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s7;s6;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.653128 0.000000 4.517862 4.898668 0.000000 2.729011 1.493135 6.150115 0.000000 1.905747 2.440708 6.111448 1.536735 0.000000 1.821855 1.359589 3.730099 2.421975 2.626230 0.000000 4.106339 1.489431 5.322400 2.570443 3.814778 2.524589 0.000000 4.892656 2.522987 5.693920 3.479267 4.485342 3.352341 1.542538 0.000000 2.846182 2.466035 2.434648 3.777005 4.010644 1.416795 3.027142 3.640991 0.000000 3.176929 3.739530 1.354546 4.885291 4.762903 2.472882 4.424583 4.917613 1.400468 0.000000 5.423682 6.222666 1.434388 7.385401 7.151617 4.976053 6.736953 7.054185 3.790147 2.503187 0.000000 6.756162 7.323319 2.435347 8.571279 8.463948 6.153616 7.647625 7.934378 4.858180 3.723528 1.417615 0.000000 5.341627 6.675134 2.497733 7.647711 7.126806 5.347780 7.427582 7.725976 4.423285 3.030657 1.417392 2.460491 0.000000 7.805376 8.621794 3.733886 9.812279 9.577176 7.400158 9.019052 9.278451 6.164157 4.933011 2.445562 1.409549 2.835409 0.000000 6.623053 8.079631 3.770220 9.019349 8.423653 6.746196 8.832804 9.101719 5.826681 4.432465 2.438497 2.823202 1.409863 2.445756 0.000000 7.752819 8.958807 4.257858 10.016418 9.564534 7.659453 9.550983 9.806163 6.576014 5.223180 2.824502 2.447450 2.455456 1.413733 1.415100 0.000000 3.171915 2.127493 6.575661 1.107398 2.198545 2.974401 2.996528 4.192195 4.254514 5.347275 7.811146 8.943754 8.120363 10.189085 9.475930 10.431666 0.000000 3.690583 2.131848 6.948141 1.103178 2.188985 3.273576 2.705771 3.262297 4.543304 5.720667 8.214333 9.383241 8.497823 10.645142 9.876709 10.871752 1.796151 0.000000 2.473239 2.926310 6.373461 2.211347 1.099607 3.098273 4.160325 4.453502 4.367662 5.054098 7.361362 8.702458 7.252314 9.780163 8.522102 9.705992 3.103125 2.441993 0.000000 2.474917 3.367001 6.928341 2.207310 1.098523 3.546366 4.707509 5.483486 4.920653 5.576787 7.894569 9.218776 7.773656 10.280037 9.012016 10.192617 2.426525 2.768978 1.808349 0.000000 4.446553 2.123077 4.805359 3.385836 4.555584 2.713641 1.104318 2.196596 2.752649 4.107887 6.239211 7.006506 7.095021 8.404262 8.475784 9.061255 3.612312 3.715366 5.006344 5.420823 0.000000 4.692274 2.096231 6.326067 2.593822 4.068163 3.336757 1.103896 2.187964 4.010480 5.405435 7.743205 8.637128 8.428691 10.014733 9.834894 10.558270 2.732564 2.501184 4.502676 4.791240 1.769607 0.000000 4.756206 2.816166 4.950825 3.968813 4.682576 3.201718 2.201427 1.103487 3.177379 4.281631 6.245042 7.116235 6.903806 8.424092 8.246652 8.931337 4.783523 3.928960 4.543768 5.754793 2.569905 3.112842 0.000000 5.936197 3.465602 6.310651 4.391553 5.521951 4.316821 2.177373 1.103881 4.431421 5.698918 7.678376 8.415390 8.477234 9.778036 9.831040 10.424075 4.967624 4.083442 5.517194 6.481650 2.521166 2.519291 1.788407 0.000000 5.004424 2.804888 6.458631 3.322037 4.222870 3.761176 2.199525 1.103833 4.331630 5.560516 7.771194 8.747637 8.294610 10.054001 9.664897 10.472183 4.154490 2.807914 4.001873 5.174779 3.117608 2.545128 1.788011 1.783736 0.000000 3.838791 2.726233 2.698291 4.192474 4.742377 2.162882 2.701300 3.217594 1.095847 2.156464 4.130836 4.952787 5.022984 6.334867 6.387254 6.952915 4.622267 4.810964 5.081818 5.687670 2.133282 3.704515 2.765584 3.787859 4.116051 0.000000 2.733843 4.080405 2.080156 4.963526 4.506130 2.725402 5.044347 5.560496 2.166128 1.094917 2.712897 4.088911 2.696210 5.092379 4.061930 5.086514 5.435268 5.853187 4.764444 5.203173 4.892912 5.972260 4.952131 6.449485 6.044548 3.126870 0.000000 5.143151 5.020640 1.026465 6.391986 6.583928 4.037281 5.155615 5.481490 2.629628 2.043697 2.084148 2.542565 3.371802 3.946336 4.518639 4.753979 6.781949 7.122524 6.869653 7.450127 4.483676 6.142782 4.758497 5.936745 6.364615 2.456232 2.985206 0.000000 7.116859 7.309674 2.650198 8.644610 8.730901 6.262341 7.431761 7.719202 4.888765 3.991434 2.187867 1.097341 3.455701 2.175099 3.920521 3.440451 8.971693 9.417588 9.015679 9.527166 6.676572 8.386521 6.946642 8.071294 8.621358 4.746794 4.595158 2.314234 0.000000 4.534305 6.137305 2.773881 6.966899 6.289271 4.801132 7.049719 7.351147 4.119351 2.791873 2.199845 3.461989 1.094657 3.929511 2.164540 3.438357 7.486322 7.808807 6.360951 6.896894 6.867683 8.028526 6.567563 8.201376 7.800938 4.901036 2.120247 3.768877 4.374313 0.000000 8.815203 9.491303 4.603736 10.729706 10.573088 8.314310 9.782040 10.025440 7.026953 5.870287 3.435631 2.169617 3.929630 1.094231 3.439893 2.180151 11.076992 11.551324 10.795112 11.288077 9.094445 10.762155 9.175711 10.440122 10.852215 7.080958 6.117398 4.633368 2.496129 5.023683 0.000000 6.890121 8.606879 4.659388 9.417719 8.659253 7.263687 9.479555 9.736092 6.499595 5.116098 3.429045 3.917693 2.167273 3.438074 1.094524 2.178688 9.894584 10.271742 8.700016 9.168319 9.216180 10.468112 8.886645 10.530772 10.207312 7.168001 4.550261 5.487104 5.015023 2.477639 4.345886 0.000000 8.732641 10.031219 5.351848 11.060329 10.552900 8.722142 10.642262 10.881854 7.662370 6.301032 3.918558 3.439039 3.444635 2.179761 2.180368 1.094060 11.472005 11.920873 10.675326 11.146532 10.154821 11.649708 9.992072 11.497859 11.533786 8.046544 6.108877 5.827993 4.343839 4.335873 2.514658 2.510694 0.000000 C13H17N2S(1+) 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 0 216.21749999999992 AuxInfo=1/0/N:8,7,16,14,15,12,13,9,10,4,5,11,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3/rA:33SNNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1s2;s2;s7;s6;s3s9;s3;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s3;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0595578 0.1789450 0.1578034 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= 9045 NPrTT= 44937 LenC2= 7781 LenP2D= 24754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1011.76720294830 -1011.71351570080 0.053687247492 -1011.89761851616 -0.184102815351 -1011.34818407865 0.549434437507 -1011.97704693924 -0.628862860594 -1012.01524031863 -0.038193379381 -1012.02161728149 -0.006376962863 -1012.02248307630 -0.000865794811 -1012.02256663692 -0.000083560615 -1012.02258593487 -0.000019297956 -1012.02260564933 -0.000019714459 -1012.02260531749 0.000000331844 -1012.02260601223 -0.000000694746 -1012.02260604871 -0.000000036480 -1012.02260610932 -0.000000060612 -1012.02260611428 -0.000000004954 -1012.02260611447 -0.000000000189 -1012.02260611448 -0.000000000017 -1012.02260611449 -0.000000000005 -1012.02260611 19 1.007778903234e+03 -4.573073333049e+03 1.443817536458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389160. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 1.57D+03 3.60D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 3.16D+02 3.68D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 8.41D-01 9.89D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 1.98D-04 1.17D-03. 59 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 3.28D-08 2.17D-05. 5 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 2.91D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 8.35D-16 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.969 4.294 166.491 1.088 -14.299 90.320 757.220 10.240 322.282 5.074 -41.791 144.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782.900S 2017-09-23T05:30:20.000+02:00 -88.24265 -14.19866 -14.19641 -10.13317 -10.10664 -10.08934 -10.07745 -10.07600 -10.07357 -10.05496 -10.02516 -10.02493 -10.01725 -10.01636 -10.01377 -10.01192 -7.84379 -5.86691 -5.86217 -5.85292 -1.04762 -1.03140 -0.89801 -0.88850 -0.87210 -0.82395 -0.81308 -0.79324 -0.78039 -0.73342 -0.71536 -0.70887 -0.68532 -0.65518 -0.63670 -0.61598 -0.60071 -0.59345 -0.58134 -0.56107 -0.54807 -0.52893 -0.52371 -0.51868 -0.51339 -0.50194 -0.49610 -0.49232 -0.48966 -0.48424 -0.47894 -0.45855 -0.45490 -0.43850 -0.43465 -0.42724 -0.42560 -0.41623 -0.36240 -0.34727 -0.33970 -0.31365 -0.22637 -0.16374 -0.15041 -0.14097 -0.11452 -0.11242 -0.07625 -0.05406 -0.04980 -0.03569 -0.03122 -0.02392 -0.01956 -0.00986 -0.00747 0.00288 0.01246 0.01701 0.03500 0.03881 0.04194 0.04538 0.04977 0.05250 0.05592 0.06480 0.07498 0.08498 0.09410 0.09836 0.10773 0.11825 0.11881 0.12757 0.13134 0.13228 0.14628 0.15172 0.16822 0.17102 0.17909 0.17972 0.18175 0.18827 0.19471 0.20064 0.20975 0.21991 0.22668 0.23629 0.23959 0.24344 0.25616 0.26472 0.27087 0.27660 0.27945 0.28849 0.29079 0.29384 0.30052 0.30981 0.31629 0.32287 0.32987 0.33362 0.35086 0.36712 0.37093 0.37389 0.40210 0.41053 0.44058 0.45443 0.46963 0.48661 0.50112 0.51574 0.52194 0.53290 0.54710 0.55537 0.58867 0.60299 0.65013 0.65744 0.68359 0.72650 0.75545 0.76389 0.78147 0.79153 0.80575 0.81538 0.82057 0.83536 0.85892 0.87344 0.89464 0.91494 0.91916 0.93596 0.94956 0.96324 0.96977 0.98003 0.98812 0.99657 1.03939 1.04170 1.05873 1.10419 1.11116 1.18108 1.18717 1.20489 1.23179 1.32185 1.37738 1.43500 4.97787 5.00852 5.09599 7.31836 22.16396 22.22539 22.36297 22.38480 22.41115 22.42698 22.44365 22.46522 22.49919 22.51757 22.55860 22.58210 22.65724 31.34706 31.38577 191.57626 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 S N N 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 H H H H H 0.258011 -0.120303 -0.398042 -0.324654 -0.672294 0.074142 -0.385449 -0.631514 -0.306154 -0.049725 0.516722 -0.415742 -0.347499 -0.184149 -0.206669 -0.231154 0.279237 0.264609 0.312244 0.302184 0.236727 0.254624 0.234959 0.251366 0.231342 0.249870 0.248285 0.329376 0.236562 0.234758 0.252746 0.249273 0.256311 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N C C C C C C C C C C C C C 0.258011 -0.120303 -0.068666 0.219192 -0.057866 0.074142 0.105902 0.086153 -0.056283 0.198560 0.516722 -0.179181 -0.112741 0.068596 0.042604 0.025157 1.00000 -1.92394509e+00 7.84440696e-01 -7.31501919e-02 3.80969318e+02 4.29374958e+00 1.66491467e+02 1.08820568e+00 -1.42990311e+01 9.03197004e+01 -0.0022 -0.0008 -0.0007 2.6667 5.3807 8.5154 19.1431 40.0836 49.2643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0051 39.9263 49.2401 62.9930 88.8198 113.8854 150.1371 182.2065 202.0185 207.6051 220.8392 233.9877 278.4780 359.1166 392.6681 394.4421 399.4375 474.5544 499.8689 521.1022 544.7044 576.0163 587.9908 613.4166 642.2936 686.3690 691.9809 726.4428 772.8284 778.8259 821.6160 823.8568 831.5068 840.9022 907.0362 911.7276 959.3226 964.4725 975.2693 986.3570 1004.8488 1013.3763 1020.6480 1025.8602 1077.3251 1094.9313 1095.9132 1152.2671 1183.0030 1184.3682 1193.8200 1200.0372 1211.6048 1252.4562 1270.5499 1276.9472 1307.9688 1319.3870 1326.4748 1339.0519 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