Gaussian 09 GINC-KIMIK2021 CBGUSER 000213545 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2550999999998 0 1 AuxInfo=1/0/N:12,11,18,16,17,21,13,14,20,22,7,10,19,8,15,9,6,4,5,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37SO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s2s5s8;s5;s4;s7;s10;s10;s3s6;s13;s14;s16s17;s1s15;s19;s20;s1s21;s11;s11;s11;s12;s12;s12;s6;s13;s14;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19750.inp" -scrdir="/scratch/" chk=000213545.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 000213545 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 32 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 19 22 9 15 5 7 11 9 10 8 15 29 8 12 9 13 14 23 24 25 26 27 28 16 30 17 31 19 18 32 18 33 34 20 21 35 22 36 37 1.7331 1.7352 1.2065 1.2206 1.441 1.4501 1.4931 1.4548 1.4433 1.4133 1.4033 1.0238 1.3752 1.4706 1.4854 1.4088 1.4052 1.1051 1.1027 1.1028 1.1163 1.0963 1.1038 1.3945 1.0929 1.3971 1.0888 1.474 1.3998 1.09 1.3976 1.0895 1.0875 1.3672 1.4428 1.0841 1.3635 1.0826 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 19 5 5 7 4 4 9 8 8 15 4 4 8 6 6 7 2 2 5 5 5 13 4 4 4 23 23 24 7 7 7 26 26 27 10 10 16 10 10 17 3 3 6 13 13 18 14 14 18 16 16 17 1 1 15 19 19 21 20 20 22 1 1 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 7 11 11 9 10 10 15 29 29 8 12 12 7 9 9 5 8 8 13 14 14 23 24 25 24 25 25 26 27 28 27 28 28 16 30 30 17 31 31 6 19 19 18 32 32 18 33 33 17 34 34 15 20 20 21 35 35 22 36 36 21 37 37 92.9626 105.7782 112.0268 115.7285 109.4467 118.0298 122.9443 122.8317 114.6066 121.4692 109.8977 120.7521 129.2088 130.2066 120.3767 109.401 123.9816 131.7057 104.3007 116.9906 122.3087 120.6817 109.8367 108.2737 113.8352 107.9235 107.6896 109.1295 110.0656 114.5167 110.8875 108.0536 105.3217 107.5419 119.1424 120.2321 120.6153 119.1441 120.7897 120.0557 122.3884 123.53 114.0227 120.5919 119.4792 119.9289 120.6045 119.4679 119.926 119.8217 120.0311 120.1459 122.1933 110.4824 127.2676 112.8841 124.6726 122.443 113.3548 121.6628 124.982 110.3089 121.3597 128.3301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 22 22 19 19 7 7 11 11 5 5 11 11 5 5 5 7 7 7 4 4 10 10 4 4 9 9 15 15 29 29 8 8 29 29 4 4 12 12 4 4 4 8 8 8 6 6 7 7 5 5 14 14 5 5 13 13 10 10 30 30 10 10 31 31 3 3 6 6 13 13 32 32 14 14 33 33 1 1 15 15 19 19 35 35 20 20 36 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 22 22 5 5 5 5 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 15 20 21 37 9 10 9 10 8 12 8 12 23 24 25 23 24 25 2 8 2 8 13 14 13 14 7 9 7 9 3 19 3 19 6 9 6 9 26 27 28 26 27 28 2 5 2 5 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 20 1 20 17 34 17 34 16 34 16 34 21 35 21 35 22 36 22 36 1 37 1 37 178.2451 0.7995 -0.5218 179.8684 11.223 158.5037 138.1602 -74.5591 -9.1582 174.782 -133.823 50.1172 53.2211 170.8443 -67.6106 174.5909 -67.7859 53.7591 172.1384 -8.991 26.7872 -154.3422 167.889 -10.5328 -49.5092 132.069 -45.7113 135.8941 146.0968 -32.2979 8.4006 -174.2969 175.8012 -6.8963 -174.8675 3.6642 0.7616 179.2933 -126.3645 -4.4119 117.5002 58.4189 -179.6286 -57.7165 0.6905 -178.0551 -178.0097 3.2447 -177.4927 3.6642 0.9563 -177.8868 177.0448 -4.136 -1.32 177.4991 0.0903 -179.8612 178.9289 -1.0226 0.6438 -179.8096 -178.1842 1.3625 -136.5203 40.4725 46.2123 -136.795 -0.7577 179.6715 179.1935 -0.3772 0.3851 179.9553 -179.1595 0.4107 -0.8643 178.9287 -178.1479 1.6451 0.4911 -179.7238 -179.3072 0.4779 0.1231 179.6984 -179.6537 -0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 70631 LenC2= 11507 LenP2D= 36139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.71D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00364 0.00823 0.00938 0.01174 0.01321 0.01378 0.01510 0.01571 0.01630 0.01707 0.01748 0.01797 0.01889 0.01985 0.02020 0.02076 0.02078 0.02104 0.02110 0.02118 0.02125 0.02131 0.02134 0.02268 0.02339 0.02899 0.03419 0.03956 0.04818 0.07134 0.07239 0.07451 0.07689 0.14455 0.15279 0.15333 0.15952 0.15989 0.15995 0.15997 0.15999 0.16000 0.16001 0.16006 0.16011 0.16023 0.16112 0.16178 0.17713 0.21698 0.21934 0.22087 0.22143 0.22848 0.23140 0.23458 0.23638 0.24238 0.24502 0.24822 0.25168 0.25614 0.26077 0.26891 0.27403 0.30795 0.31827 0.32100 0.32785 0.33193 0.33291 0.33375 0.33433 0.34055 0.34352 0.34562 0.34815 0.34895 0.34958 0.35107 0.35402 0.35489 0.35680 0.35746 0.36257 0.37148 0.38194 0.38949 0.39206 0.40147 0.41518 0.41722 0.43769 0.44784 0.44932 0.45193 0.45708 0.46010 0.47675 0.48184 0.51984 0.56464 0.84106 0.97502 RFO step: Lambda=-1.18619441D-07. 1 2 3 0.00123771 0.00000128 0.00000000 0.00000085 0.00000012 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 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.43595 3.38326 2.40231 2.40659 2.71242 2.68784 2.81234 2.69292 2.69759 2.65680 2.63832 1.94504 2.62399 2.83446 2.76892 2.68051 2.68159 2.07925 2.07895 2.09238 2.08411 2.08210 2.08972 2.66527 2.06432 2.66657 2.06914 2.80058 2.67357 2.07007 2.67215 2.07052 2.06958 2.62950 2.71615 2.06351 2.62300 2.06418 2.05753 1.57364 1.86822 1.99993 2.09129 1.91507 2.10746 2.20809 2.20179 1.97326 2.07536 1.89745 2.10551 2.27850 2.31650 2.04788 1.91463 2.21418 2.23882 1.82832 2.07538 2.10759 2.10007 1.91205 1.89629 1.94360 1.89436 1.90711 1.90977 1.92922 1.95767 1.91269 1.92965 1.85141 1.87942 2.08251 2.08686 2.11358 2.08760 2.08874 2.10622 2.14518 2.11155 2.02641 2.10820 2.08032 2.09465 2.10256 2.08389 2.09659 2.08513 2.09916 2.09887 2.17044 1.92899 2.18374 1.98979 2.11373 2.17967 1.97971 2.15862 2.14485 1.95255 2.07512 2.25546 3.13231 -0.01202 0.01023 -3.14147 0.03969 2.85996 2.40321 -1.05971 -0.01775 -3.10263 -2.33267 0.86564 0.98872 3.05557 -1.12300 -3.03726 -0.97041 1.13420 3.03577 -0.04435 0.23866 -2.84145 2.76097 -0.39860 -0.75952 2.36409 -0.65686 2.59442 2.76222 -0.26968 -0.00598 -3.13780 2.84354 -0.28828 -3.04806 -0.00994 0.02931 3.06742 -2.17409 -0.01182 2.07464 1.03822 -3.08270 -0.99623 0.01059 3.08952 -3.04548 0.03345 3.12979 0.01109 0.00610 -3.11261 3.13779 -0.04159 -0.02203 3.08177 0.01418 -3.13402 3.13252 -0.01567 0.01790 3.14144 -3.08552 0.03802 2.94526 -0.19321 -0.20590 2.93881 -0.01831 3.13209 3.12994 -0.00284 0.00208 3.13486 -3.12134 0.01145 0.01111 -3.13334 -3.13323 0.00549 -0.00349 3.13786 3.14110 -0.00074 -0.00605 -3.13621 3.13579 0.00562 0.00002 -0.00002 -0.00003 0.00009 0.00002 0.00006 0.00003 0.00000 -0.00003 0.00006 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00006 0.00004 0.00017 -0.00020 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00007 0.00005 0.00006 -0.00011 -0.00007 -0.00013 0.00021 0.00013 -0.00021 0.00008 -0.00010 -0.00015 0.00024 0.00014 -0.00119 0.00011 -0.00194 -0.00064 0.00117 0.00055 0.00168 0.00106 -0.00192 -0.00209 -0.00192 -0.00256 -0.00272 -0.00256 0.00082 0.00074 -0.00051 -0.00059 -0.00041 -0.00037 0.00108 0.00112 -0.00142 -0.00131 -0.00170 -0.00160 0.00039 -0.00058 0.00072 -0.00025 -0.00064 -0.00073 0.00007 -0.00002 -0.00074 -0.00084 -0.00068 -0.00152 -0.00162 -0.00146 -0.00019 -0.00011 -0.00008 -0.00001 0.00019 0.00021 0.00015 0.00017 -0.00012 -0.00018 -0.00008 -0.00014 -0.00013 -0.00009 -0.00015 -0.00011 -0.00002 -0.00007 0.00004 -0.00001 0.00038 0.00043 0.00132 0.00138 0.00003 -0.00001 0.00000 -0.00005 0.00004 0.00009 0.00010 0.00014 0.00003 0.00003 -0.00002 -0.00001 0.00016 -0.00006 0.00015 -0.00007 -0.00027 -0.00016 -0.00006 0.00005 3.43622 3.38323 2.40225 2.40664 2.71257 2.68805 2.81259 2.69289 2.69750 2.65698 2.63835 1.94498 2.62390 2.83439 2.76903 2.68056 2.68162 2.07924 2.07895 2.09239 2.08416 2.08207 2.08978 2.66527 2.06434 2.66661 2.06915 2.80060 2.67363 2.07009 2.67219 2.07053 2.06961 2.62962 2.71619 2.06353 2.62305 2.06420 2.05757 1.57358 1.86811 1.99998 2.09081 1.91518 2.10748 2.20837 2.20166 1.97347 2.07536 1.89747 2.10561 2.27841 2.31627 2.04803 1.91471 2.21418 2.23889 1.82826 2.07553 2.10749 2.10003 1.91198 1.89628 1.94366 1.89425 1.90712 1.90987 1.92897 1.95785 1.91281 1.92962 1.85142 1.87939 2.08253 2.08684 2.11358 2.08765 2.08874 2.10616 2.14522 2.11172 2.02621 2.10822 2.08030 2.09465 2.10254 2.08390 2.09660 2.08511 2.09916 2.09888 2.17043 1.92894 2.18381 1.98984 2.11379 2.17955 1.97964 2.15849 2.14506 1.95268 2.07491 2.25554 3.13220 -0.01216 0.01047 -3.14133 0.03850 2.86007 2.40127 -1.06035 -0.01658 -3.10208 -2.33099 0.86670 0.98680 3.05348 -1.12493 -3.03982 -0.97313 1.13165 3.03659 -0.04361 0.23815 -2.84205 2.76056 -0.39897 -0.75845 2.36521 -0.65828 2.59311 2.76052 -0.27128 -0.00559 -3.13838 2.84426 -0.28852 -3.04869 -0.01067 0.02938 3.06740 -2.17483 -0.01266 2.07397 1.03670 -3.08432 -0.99769 0.01040 3.08941 -3.04557 0.03345 3.12998 0.01129 0.00625 -3.11244 3.13767 -0.04177 -0.02211 3.08163 0.01405 -3.13411 3.13238 -0.01578 0.01788 3.14137 -3.08548 0.03801 2.94564 -0.19278 -0.20458 2.94019 -0.01827 3.13208 3.12994 -0.00289 0.00212 3.13495 -3.12124 0.01160 0.01114 -3.13331 -3.13325 0.00548 -0.00333 3.13781 3.14125 -0.00081 -0.00632 -3.13637 3.13573 0.00568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.006981 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.971883e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 19 22 9 15 5 7 11 9 10 8 15 29 8 12 9 13 14 23 24 25 26 27 28 16 30 17 31 19 18 32 18 33 34 20 21 35 22 36 37 1.8182 1.7903 1.2712 1.2735 1.4354 1.4223 1.4882 1.425 1.4275 1.4059 1.3961 1.0293 1.3886 1.4999 1.4653 1.4185 1.419 1.1003 1.1001 1.1072 1.1029 1.1018 1.1058 1.4104 1.0924 1.4111 1.0949 1.482 1.4148 1.0954 1.414 1.0957 1.0952 1.3915 1.4373 1.092 1.388 1.0923 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 19 5 5 7 4 4 9 8 8 15 4 4 8 6 6 7 2 2 5 5 5 13 4 4 4 23 23 24 7 7 7 26 26 27 10 10 16 10 10 17 3 3 6 13 13 18 14 14 18 16 16 17 1 1 15 19 19 21 20 20 22 1 1 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 22 7 11 11 9 10 10 15 29 29 8 12 12 7 9 9 5 8 8 13 14 14 23 24 25 24 25 25 26 27 28 27 28 28 16 30 30 17 31 31 6 19 19 18 32 32 18 33 33 17 34 34 15 20 20 21 35 35 22 36 36 21 37 37 90.1627 107.041 114.5877 119.8222 109.7253 120.7485 126.5145 126.1535 113.0596 118.9094 108.716 120.6369 130.5482 132.7259 117.3348 109.7004 126.8633 128.2749 104.755 118.9106 120.756 120.3253 109.5522 108.6492 111.3603 108.5388 109.2695 109.4216 110.5363 112.1664 109.589 110.5608 106.0781 107.6826 119.3193 119.5682 121.0993 119.6105 119.676 120.6775 122.9096 120.983 116.105 120.7909 119.1933 120.0147 120.468 119.3983 120.1257 119.469 120.273 120.2561 124.3572 110.5232 125.1193 114.0066 121.1076 124.8856 113.429 123.68 122.891 111.8731 118.8957 129.2282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 22 22 19 19 7 7 11 11 5 5 11 11 5 5 5 7 7 7 4 4 10 10 4 4 9 9 15 15 29 29 8 8 29 29 4 4 12 12 4 4 4 8 8 8 6 6 7 7 5 5 14 14 5 5 13 13 10 10 30 30 10 10 31 31 3 3 6 6 13 13 32 32 14 14 33 33 1 1 15 15 19 19 35 35 20 20 36 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 19 19 22 22 5 5 5 5 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 15 15 15 15 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 15 20 21 37 9 10 9 10 8 12 8 12 23 24 25 23 24 25 2 8 2 8 13 14 13 14 7 9 7 9 3 19 3 19 6 9 6 9 26 27 28 26 27 28 2 5 2 5 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 20 1 20 17 34 17 34 16 34 16 34 21 35 21 35 22 36 22 36 1 37 1 179.4679 -0.6885 0.5862 -179.9932 2.2739 163.8636 137.6936 -60.7167 -1.0173 -177.7678 -133.6519 49.5976 56.6495 175.0713 -64.3434 -174.0221 -55.6003 64.985 173.9366 -2.541 13.6742 -162.8033 158.1917 -22.8383 -43.5175 135.4524 -37.6353 148.6495 158.2636 -15.4516 -0.3428 -179.7828 162.923 -16.517 -174.6407 -0.5695 1.6792 175.7504 -124.566 -0.6773 118.8684 59.4855 -176.6257 -57.0801 0.6066 177.0167 -174.4934 1.9167 179.324 0.6354 0.3495 -178.3391 179.7823 -2.3827 -1.2623 176.5727 0.8124 -179.5659 179.4804 -0.8979 1.0255 179.9913 -176.7873 2.1785 168.751 -11.07 -11.7973 168.3817 -1.0489 179.4557 179.3325 -0.1629 0.1189 179.6144 -178.8394 0.6561 0.6368 -179.5273 -179.521 0.3148 -0.1998 179.7863 179.9715 -0.0424 -0.3464 -179.6916 179.6673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:12,11,18,16,17,21,13,14,20,22,7,10,19,8,15,9,6,4,5,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37SO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s2s5s8;s5;s4;s7;s10;s10;s3s6;s13;s14;s16s17;s1s15;s19;s20;s1s21;s11;s11;s11;s12;s12;s12;s6;s13;s14;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957253 0.000000 3.845394 4.882667 0.000000 6.786605 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4.320050 8.603715 4.908652 3.739318 6.897710 6.028777 5.828328 4.459421 2.441424 5.222689 7.405317 1.410398 2.825599 8.177551 0.000000 9.845886 5.287510 8.685020 4.324242 3.757791 7.185936 5.636924 5.927613 4.914044 2.446140 4.478827 6.720094 2.832582 1.411090 8.423345 2.443263 0.000000 10.146943 5.298175 9.270202 5.151093 4.256751 7.630408 6.411071 6.457487 5.223155 2.829361 5.333172 7.650009 2.456380 2.452384 8.914257 1.414794 1.414041 0.000000 1.818227 5.016981 2.400275 5.967393 6.028969 2.442623 4.673734 3.789751 4.837104 7.345686 7.034490 4.840713 7.867280 8.325825 1.482003 9.228396 9.625506 10.036698 0.000000 2.648798 6.305734 2.946299 7.105970 7.261816 3.748891 5.768987 5.021085 6.114542 8.612102 8.037485 5.712419 9.121605 9.602381 2.550527 10.500058 10.922297 11.335919 1.391474 0.000000 2.642649 7.126034 4.359084 8.333149 8.371395 4.793188 7.020181 6.156520 7.126817 9.662474 9.352480 7.023532 10.079899 10.674504 3.791928 11.420732 11.951411 12.299595 2.372652 1.437327 0.000000 1.790344 6.687353 4.906678 8.321295 8.194055 4.667292 7.088257 6.073028 6.869215 9.382824 9.491818 7.284609 9.724639 10.387957 4.019527 11.000083 11.594782 11.881773 2.555341 2.362004 1.388033 0.000000 8.842691 5.087179 6.291751 2.126379 2.703927 5.722616 3.422843 4.327817 4.043645 2.766022 1.100292 4.107342 3.872323 2.616829 6.532818 4.624399 3.638855 4.533877 7.975880 9.035867 10.318365 10.377702 0.000000 8.359590 5.605463 5.274993 2.114761 3.382488 5.284681 2.764950 4.033305 4.372826 4.048333 1.100133 2.799254 5.276237 4.009211 5.778815 6.228873 5.202265 6.204173 7.252505 8.168619 9.520774 9.750537 1.786243 0.000000 8.055509 4.782553 5.064669 2.154342 2.792003 4.933696 2.874722 3.681783 3.698105 3.490907 1.107242 3.503778 4.367628 3.977915 5.486826 5.428182 5.114824 5.749173 6.942518 7.848802 9.190021 9.423041 1.800203 1.801767 0.000000 5.906969 5.398140 2.274751 3.289249 4.362733 3.383785 2.150979 2.975668 4.272698 5.693040 3.663207 1.102864 6.773522 6.189903 3.123622 8.069300 7.589684 8.433252 4.469825 5.131631 6.513709 6.967611 4.736529 3.338698 3.737213 0.000000 7.107544 5.714488 3.982489 2.648317 4.037428 4.368426 2.170442 3.499542 4.464425 5.097953 2.797622 1.101799 6.390417 5.189169 4.562166 7.513560 6.529986 7.582529 5.935609 6.765121 8.087342 8.371819 3.688273 2.131591 3.343703 1.812121 0.000000 5.621162 5.299667 3.113568 3.248213 4.311336 3.327557 2.141231 2.948801 4.211338 5.524589 4.056102 1.105833 6.735778 5.795776 3.413773 7.946794 7.177373 8.148856 4.594878 5.477572 6.684326 6.866082 4.953035 3.716768 4.550214 1.764850 1.782412 0.000000 2.696936 2.506041 3.237604 4.263505 3.876083 1.029269 3.361710 2.041962 2.524814 5.021043 5.559903 4.274125 5.436497 6.067814 2.097134 6.744519 7.267220 7.567852 2.600945 3.960765 4.754824 4.362033 6.282223 6.071865 5.610221 4.408185 5.291245 4.216677 0.000000 7.523627 2.518217 6.852483 4.050957 2.664542 5.164284 4.806345 4.268287 2.849547 2.175916 4.611021 6.284126 1.092393 3.446726 6.372363 2.184986 3.924819 3.451033 7.353546 8.561962 9.470138 9.119131 4.466680 5.689632 4.541244 6.744773 6.654973 6.861742 4.968561 0.000000 8.614923 4.759774 7.029035 2.617121 2.705564 5.802172 3.865871 4.491097 3.945667 2.179696 2.940330 4.720859 3.449294 1.094941 6.905007 3.919550 2.183270 3.447120 8.190224 9.439878 10.550688 10.319513 2.388946 3.427837 3.879635 5.675266 4.450886 5.126001 6.115293 4.344303 0.000000 9.769084 4.786729 9.289240 5.864740 4.615514 7.536810 6.911316 6.574057 5.147343 3.431516 6.167759 8.329677 2.167112 3.920995 8.807480 1.095436 3.437688 2.179937 9.771788 11.019183 11.873106 11.410804 5.598851 7.206065 6.251059 8.931310 8.496023 8.880016 7.283602 2.509082 5.014741 0.000000 10.652922 6.278069 9.421097 4.978812 4.640977 7.998579 6.293932 6.727781 5.835235 3.436794 5.021878 7.221008 3.928209 2.170152 9.207745 3.438729 1.095673 2.180647 10.427872 11.723728 12.765099 12.410041 4.108814 5.573772 5.764148 8.148074 6.899135 7.623226 8.125466 5.020379 2.507868 4.347081 0.000000 11.146694 6.295373 10.364796 6.221485 5.351910 8.700916 7.496197 7.545742 6.295083 3.924535 6.331129 8.711829 3.447386 3.444548 9.996342 2.182491 2.181633 1.095176 11.097011 12.403027 13.341702 12.886127 5.463156 7.165481 6.739366 9.508047 8.601957 9.197951 8.601475 4.356349 4.353009 2.514858 2.515804 0.000000 3.698885 6.798297 2.723530 7.177794 7.480058 4.174689 5.828957 5.276881 6.459338 8.874773 7.937061 5.591061 9.440934 9.842698 2.821863 10.843015 11.195310 11.656245 2.167628 1.091964 2.248026 3.396725 8.983568 7.980038 7.668048 4.835801 6.576123 5.464328 4.590387 8.899944 9.636139 11.392308 11.980885 12.738512 0.000000 3.696286 8.171426 5.153982 9.314737 9.393911 5.833836 7.983209 7.173775 8.166479 10.701350 10.271511 7.891958 11.109772 11.720779 4.752975 12.458095 13.007901 13.354252 3.400083 2.236152 1.092316 2.183227 11.263223 10.398337 10.062766 7.297966 8.929016 7.558818 5.829416 10.475371 11.584877 12.893867 13.822750 14.399300 2.667645 0.000000 2.504937 7.371857 5.985393 9.234962 9.029462 5.584205 8.041548 6.980914 7.674629 10.151646 10.454789 8.280701 10.425581 11.152671 5.057227 11.649502 12.309208 12.545152 3.615384 3.418730 2.241347 1.088801 11.306227 10.740793 10.411462 8.013993 9.364224 7.813500 5.157094 9.803724 11.114663 12.008704 13.122859 13.517326 4.414303 2.670801 0.000000 0.6448958 0.1143553 0.1011667 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 70631 LenC2= 11451 LenP2D= 35878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.24D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1329.60501682681 -1329.31696439589 0.288052430927 -1329.95319265985 -0.636228263960 -1330.06504181946 -0.111849159611 -1330.12857254489 -0.063530725432 -1330.13761034568 -0.009037800791 -1330.13893454142 -0.001324195741 -1330.13914853886 -0.000213997443 -1330.13918986046 -0.000041321592 -1330.13919247180 -0.000002611345 -1330.13925521053 -0.000062738729 -1330.13925540433 -0.000000193801 -1330.13925540490 -0.000000000572 -1330.13925565561 -0.000000250712 -1330.13925568155 -0.000000025932 -1330.13925568342 -0.000000001879 -1330.13925568351 -0.000000000085 -1330.13925568361 -0.000000000105 -1330.13925568358 0.000000000036 -1330.13925568 19 1.325611537052e+03 -6.747267794547e+03 2.277077294614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.45846783e-02 -1.04432060e+00 2.12873616e-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 36 37 16 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 1 1 1 0.026561720 0.045777856 0.008307719 -0.010790506 0.078297241 0.029552439 0.003268012 -0.038592683 -0.053023286 -0.017913900 0.003212465 -0.015111419 0.002380064 -0.005727349 0.016160714 0.009319260 0.000353948 -0.004002239 0.020518064 0.002671331 0.007574086 0.008469897 0.011304350 0.002027175 0.005548191 -0.077150277 -0.032856360 -0.016959408 0.000981697 -0.009935640 0.008769939 -0.007108534 -0.000004508 -0.013581164 -0.015557549 -0.010910486 -0.006995059 0.006714575 -0.003923493 -0.003942342 -0.008269075 -0.000856922 -0.000045058 0.034643842 0.052163526 0.002608881 0.009471928 0.001146913 0.006657299 -0.006208336 0.003301518 0.010191573 0.003653396 0.002937161 0.008056062 -0.014621905 -0.004981449 -0.023413686 -0.007985556 -0.000098621 -0.005230928 -0.026299726 -0.005639184 -0.011924196 0.008146144 0.004764606 -0.002453205 -0.000497959 0.002760996 0.000631971 0.000885384 -0.000403436 -0.003860358 0.003006433 -0.000008815 0.005219694 -0.000225311 0.006002171 0.004772608 -0.001194863 0.001374817 -0.000471162 -0.000039324 0.002084904 -0.004666869 0.001517583 -0.000735650 0.000535323 -0.001715859 -0.000892208 -0.002692444 -0.003123456 -0.000396077 0.000718131 0.003620319 -0.000286205 0.002626147 -0.002998169 0.001505868 0.005054815 0.001416878 0.001381522 0.002141902 -0.005026876 -0.001898962 -0.006925314 -0.000009037 0.001393399 -0.002183954 0.006676476 0.001525423 0.078297241 0.016652705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1330.16535914838 -1330.16539289291 -0.000033744528 -1330.16539281789 0.000000075025 -1330.16539304512 -0.000000227230 -1330.16539316606 -0.000000120941 -1330.16539317420 -0.000000008145 -1330.16539317524 -0.000000001032 -1330.16539317533 -0.000000000089 -1330.16539317532 0.000000000009 -1330.16539318 9 1.324639219251e+03 -6.710520554624e+03 2.259269195445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.130841 -18.739583 -18.735013 -14.082879 -14.077289 -14.045597 -10.016005 -9.999950 -9.965045 -9.960841 -9.948321 -9.947635 -9.947328 -9.944843 -9.923944 -9.921949 -9.915693 -9.914868 -9.912010 -9.910229 -9.909700 -9.903172 -7.732440 -5.754336 -5.749467 -5.744125 -0.985143 -0.952874 -0.927365 -0.862949 -0.818874 -0.815672 -0.771452 -0.744935 -0.693356 -0.688226 -0.683883 -0.683187 -0.651137 -0.638548 -0.601838 -0.569836 -0.563032 -0.539201 -0.535751 -0.514583 -0.503418 -0.486754 -0.476788 -0.459754 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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 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 S 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 N 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 C 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74106 1.22732 0.97826 1.00669 1.09154 0.87043 1.79434 1.80187 1.79921 0.21066 0.21009 0.21029 0.65674 0.74602 0.71519 0.42766 0.69760 0.59775 1.13252 0.85919 0.97088 0.86837 1.27900 1.02733 1.07023 0.43906 0.23759 0.38974 1.13251 0.85920 0.97139 0.86476 1.31215 1.03965 1.02705 0.45184 0.30805 0.30104 1.15940 0.83078 0.83862 0.78826 0.99583 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0.19972 1.17442 0.81415 0.75530 0.52710 0.90548 0.91642 0.78232 0.07882 0.02859 0.22826 1.17441 0.81418 0.75457 0.53527 0.91929 0.90151 0.78475 0.14764 0.00254 0.21622 1.17442 0.81386 0.74468 0.67908 0.93279 0.83289 0.81820 0.04834 0.18206 0.03350 1.17441 0.81411 0.75792 0.51114 0.88591 0.82534 0.89561 -0.00169 0.17903 0.16282 1.17441 0.81423 0.75908 0.45949 0.93607 0.81870 0.85758 0.13232 0.13820 0.04465 1.17446 0.81416 0.76015 0.63578 0.81562 0.86516 0.90521 0.08886 0.25708 0.17969 0.51096 0.22005 0.51131 0.25541 0.50836 0.24462 0.49724 0.19801 0.51163 0.27956 0.50424 0.24869 0.48336 0.17795 0.50958 0.20657 0.51371 0.22247 0.51536 0.25478 0.51581 0.25580 0.51551 0.25346 0.50661 0.20972 0.51031 0.23963 0.50634 0.22480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 H H H 0.217280 -0.273899 -0.267641 -0.154486 -0.258427 -0.429530 0.352785 0.072006 0.067782 0.454980 -0.634717 -0.756643 -0.358334 -0.387254 0.239332 -0.214791 -0.210868 -0.250385 -0.259818 -0.204600 -0.134718 -0.496199 0.268988 0.233283 0.247026 0.304743 0.208808 0.247068 0.338698 0.283846 0.263823 0.229862 0.228391 0.231029 0.283667 0.250057 0.268857 0.00000 4.24122990e-01 -9.46283284e-01 -6.53835011e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0780 -2.4052 -0.1662 2.6410 -102.3817 -130.3797 -136.9767 -11.2397 -6.2420 0.9870 20.8643 -7.1337 -13.7307 -11.2397 -6.2420 0.9870 -0.7174 -2.2341 -53.1474 65.8731 58.5110 21.5207 24.6547 4.7586 -21.5216 -9.6839 -9618.2547 -1559.6942 -730.1469 -198.6268 186.3518 20.0940 -280.5715 -3.1542 -285.9308 -2090.7143 -2031.4811 -388.4787 11.3637 -45.2771 -71.6700 0 -1330.1653932 7.343E-9 2.672E-5 15.5121218,-5.3037012,-10.2084206,-8.3564089,-4.640743,0.7337816 C01 [X(C16H15N3O2S1)] 0.424123 -0.9462833 -0.0653835 @ -0.000024332 0.000016049 0.000025474 0.000011410 -0.000026323 -0.000015283 0.000003535 -0.000066399 -0.000054865 0.000052787 0.000033373 -0.000040605 0.000040879 -0.000002301 0.000096692 -0.000041687 0.000037798 0.000033291 -0.000066307 -0.000003058 0.000033268 0.000068020 -0.000079577 -0.000056795 -0.000017033 0.000060484 -0.000008492 -0.000044479 0.000010147 -0.000031115 -0.000024236 -0.000012685 -0.000013073 0.000020151 0.000018458 0.000036009 0.000012467 -0.000008682 0.000003873 0.000004131 0.000007602 0.000005902 0.000001788 0.000051557 -0.000014508 -0.000010740 0.000007032 -0.000001194 0.000006651 -0.000015967 -0.000000082 0.000004656 0.000000817 -0.000001705 0.000052824 0.000022573 0.000039695 -0.000043901 -0.000006363 -0.000014065 -0.000043506 -0.000011277 0.000003177 0.000057181 0.000002601 -0.000000302 -0.000003348 -0.000004368 -0.000012249 0.000016836 0.000003304 0.000002939 0.000004755 -0.000002169 -0.000009057 -0.000007631 0.000004976 -0.000000082 -0.000019276 -0.000005984 -0.000009377 -0.000002035 -0.000014771 0.000000797 -0.000013525 -0.000019449 0.000009437 -0.000004020 0.000003894 -0.000001200 0.000000201 -0.000003084 0.000004714 0.000001515 0.000001187 -0.000004097 -0.000000145 0.000000886 0.000001124 0.000005018 0.000002837 -0.000003264 -0.000002621 -0.000004270 -0.000002288 0.000003679 -0.000008111 -0.000012295 0.000000339 0.000009265 0.000009601 298.2550999999998 AuxInfo=1/0/N:12,11,18,16,17,21,13,14,20,22,7,10,19,8,15,9,6,4,5,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37SO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s2s5s8;s5;s4;s7;s10;s10;s3s6;s13;s14;s16s17;s1s15;s19;s20;s1s21;s11;s11;s11;s12;s12;s12;s6;s13;s14;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000213545 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2550999999998 0 1 AuxInfo=1/0/N:12,11,18,16,17,21,13,14,20,22,7,10,19,8,15,9,6,4,5,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37SO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s2s5s8;s5;s4;s7;s10;s10;s3s6;s13;s14;s16s17;s1s15;s19;s20;s1s21;s11;s11;s11;s12;s12;s12;s6;s13;s14;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20529.inp" -scrdir="/scratch/" chk=000213545-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 000213545 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 32 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000189 0.000049 0.157739 0.028372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.699817e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1796.4466910886 258 600 258 82 82 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:12,11,18,16,17,21,13,14,20,22,7,10,19,8,15,9,6,4,5,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37SO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s2s5s8;s5;s4;s7;s10;s10;s3s6;s13;s14;s16s17;s1s15;s19;s20;s1s21;s11;s11;s11;s12;s12;s12;s6;s13;s14;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.035338 0.000000 4.082740 4.985250 0.000000 6.760752 3.568366 4.516747 0.000000 6.550175 2.412536 5.016800 1.435352 0.000000 3.144891 2.909158 2.345863 3.672264 3.607748 0.000000 5.618346 3.564400 3.170642 1.422343 2.297799 2.560040 0.000000 4.517623 2.463874 2.918237 2.284430 2.289378 1.405920 1.388557 0.000000 5.220322 1.271248 4.265303 2.339156 1.425030 2.452642 2.333832 1.465251 0.000000 7.687114 3.050713 6.443208 2.488604 1.427501 4.916365 3.636822 3.666025 2.547413 0.000000 8.027795 4.738527 5.238048 1.488229 2.460222 4.889444 2.518585 3.541548 3.569988 3.076580 0.000000 6.021728 5.001122 2.973337 2.539138 3.726467 3.319424 1.499932 2.624083 3.808362 4.975671 3.120707 0.000000 8.058598 3.055520 7.205566 3.743482 2.451043 5.536711 4.744865 4.464665 3.091855 1.418464 4.225895 6.171563 0.000000 8.662111 4.314890 7.300604 2.927623 2.474512 5.886954 4.228619 4.588284 3.714309 1.419035 3.261519 5.321563 2.461364 0.000000 2.922963 4.209495 1.273512 4.562240 4.761529 1.396140 3.248035 2.498359 3.727627 6.140767 5.568670 3.467089 6.790014 7.080740 0.000000 9.313658 4.320050 8.603715 4.908652 3.739318 6.897710 6.028777 5.828328 4.459421 2.441424 5.222689 7.405317 1.410398 2.825600 8.177551 0.000000 9.845886 5.287511 8.685019 4.324242 3.757791 7.185935 5.636924 5.927613 4.914044 2.446140 4.478827 6.720094 2.832582 1.411091 8.423345 2.443263 0.000000 10.146944 5.298175 9.270202 5.151093 4.256751 7.630408 6.411071 6.457487 5.223155 2.829361 5.333172 7.650009 2.456380 2.452385 8.914257 1.414794 1.414041 0.000000 1.818227 5.016981 2.400276 5.967394 6.028970 2.442624 4.673735 3.789751 4.837104 7.345687 7.034491 4.840713 7.867281 8.325826 1.482004 9.228396 9.625506 10.036698 0.000000 2.648798 6.305734 2.946299 7.105970 7.261816 3.748891 5.768987 5.021084 6.114542 8.612102 8.037485 5.712418 9.121605 9.602381 2.550527 10.500058 10.922297 11.335919 1.391473 0.000000 2.642649 7.126034 4.359084 8.333149 8.371396 4.793188 7.020181 6.156520 7.126817 9.662474 9.352481 7.023532 10.079899 10.674504 3.791929 11.420732 11.951411 12.299595 2.372651 1.437327 0.000000 1.790344 6.687353 4.906677 8.321295 8.194055 4.667292 7.088257 6.073028 6.869215 9.382823 9.491818 7.284609 9.724640 10.387957 4.019527 11.000083 11.594782 11.881773 2.555340 2.362003 1.388033 0.000000 8.842691 5.087179 6.291751 2.126379 2.703927 5.722616 3.422843 4.327817 4.043645 2.766022 1.100292 4.107342 3.872323 2.616828 6.532818 4.624399 3.638854 4.533877 7.975880 9.035868 10.318366 10.377702 0.000000 8.359590 5.605464 5.274993 2.114761 3.382488 5.284681 2.764950 4.033305 4.372827 4.048334 1.100133 2.799253 5.276238 4.009211 5.778815 6.228874 5.202265 6.204174 7.252506 8.168618 9.520774 9.750536 1.786243 0.000000 8.055509 4.782553 5.064668 2.154342 2.792003 4.933696 2.874722 3.681782 3.698105 3.490907 1.107242 3.503778 4.367628 3.977914 5.486825 5.428181 5.114824 5.749173 6.942518 7.848801 9.190020 9.423041 1.800203 1.801767 0.000000 5.906970 5.398140 2.274751 3.289249 4.362733 3.383785 2.150979 2.975668 4.272698 5.693040 3.663207 1.102864 6.773523 6.189902 3.123622 8.069300 7.589684 8.433252 4.469826 5.131632 6.513710 6.967612 4.736529 3.338697 3.737213 0.000000 7.107545 5.714488 3.982488 2.648317 4.037428 4.368425 2.170442 3.499542 4.464426 5.097953 2.797623 1.101799 6.390417 5.189168 4.562165 7.513561 6.529986 7.582530 5.935609 6.765120 8.087342 8.371819 3.688273 2.131591 3.343703 1.812120 0.000000 5.621163 5.299668 3.113567 3.248213 4.311336 3.327557 2.141231 2.948801 4.211339 5.524590 4.056103 1.105833 6.735779 5.795776 3.413772 7.946794 7.177373 8.148857 4.594878 5.477572 6.684326 6.866082 4.953035 3.716769 4.550214 1.764851 1.782412 0.000000 2.696936 2.506042 3.237604 4.263506 3.876084 1.029269 3.361710 2.041962 2.524815 5.021044 5.559904 4.274125 5.436498 6.067814 2.097134 6.744520 7.267220 7.567853 2.600945 3.960764 4.754824 4.362032 6.282224 6.071866 5.610221 4.408185 5.291245 4.216677 0.000000 7.523627 2.518217 6.852483 4.050957 2.664542 5.164283 4.806345 4.268287 2.849546 2.175916 4.611022 6.284125 1.092394 3.446727 6.372363 2.184987 3.924819 3.451033 7.353546 8.561961 9.470137 9.119131 4.466680 5.689633 4.541243 6.744773 6.654973 6.861742 4.968561 0.000000 8.614922 4.759775 7.029034 2.617120 2.705563 5.802171 3.865871 4.491096 3.945667 2.179696 2.940330 4.720859 3.449294 1.094941 6.905006 3.919550 2.183270 3.447120 8.190224 9.439878 10.550688 10.319513 2.388946 3.427838 3.879635 5.675265 4.450886 5.126000 6.115293 4.344303 0.000000 9.769084 4.786729 9.289239 5.864740 4.615514 7.536809 6.911316 6.574057 5.147342 3.431515 6.167759 8.329677 2.167111 3.920995 8.807480 1.095435 3.437688 2.179937 9.771788 11.019183 11.873106 11.410804 5.598850 7.206065 6.251058 8.931310 8.496023 8.880016 7.283602 2.509082 5.014741 0.000000 10.652922 6.278069 9.421097 4.978811 4.640976 7.998578 6.293931 6.727781 5.835235 3.436794 5.021878 7.221007 3.928209 2.170152 9.207744 3.438729 1.095673 2.180647 10.427872 11.723727 12.765099 12.410041 4.108814 5.573773 5.764147 8.148073 6.899135 7.623225 8.125466 5.020380 2.507868 4.347080 0.000000 11.146694 6.295374 10.364796 6.221485 5.351909 8.700915 7.496197 7.545743 6.295083 3.924535 6.331129 8.711829 3.447386 3.444549 9.996342 2.182492 2.181633 1.095176 11.097012 12.403027 13.341703 12.886127 5.463156 7.165481 6.739366 9.508046 8.601957 9.197952 8.601476 4.356349 4.353010 2.514858 2.515804 0.000000 3.698885 6.798298 2.723530 7.177795 7.480059 4.174689 5.828958 5.276882 6.459339 8.874774 7.937061 5.591061 9.440935 9.842698 2.821864 10.843016 11.195311 11.656245 2.167628 1.091965 2.248027 3.396725 8.983569 7.980038 7.668049 4.835802 6.576122 5.464328 4.590387 8.899945 9.636139 11.392309 11.980885 12.738513 0.000000 3.696287 8.171426 5.153982 9.314738 9.393912 5.833836 7.983209 7.173775 8.166479 10.701350 10.271512 7.891958 11.109772 11.720779 4.752976 12.458095 13.007901 13.354253 3.400083 2.236152 1.092316 2.183228 11.263223 10.398337 10.062766 7.297967 8.929015 7.558818 5.829416 10.475371 11.584877 12.893867 13.822750 14.399301 2.667645 0.000000 2.504937 7.371857 5.985394 9.234962 9.029462 5.584206 8.041548 6.980914 7.674629 10.151646 10.454790 8.280700 10.425581 11.152671 5.057227 11.649502 12.309208 12.545152 3.615383 3.418729 2.241347 1.088801 11.306227 10.740793 10.411461 8.013993 9.364223 7.813499 5.157093 9.803723 11.114662 12.008704 13.122858 13.517326 4.414303 2.670801 0.000000 C16H15N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:12,11,18,16,17,21,13,14,20,22,7,10,19,8,15,9,6,4,5,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37SO1O1NNNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s2s5s8;s5;s4;s7;s10;s10;s3s6;s13;s14;s16s17;s1s15;s19;s20;s1s21;s11;s11;s11;s12;s12;s12;s6;s13;s14;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6448957 0.1143553 0.1011667 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= 70631 LenC2= 11451 LenP2D= 35878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.24D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1329.62214156865 -1328.90090065078 0.721240917868 -1329.67746975025 -0.776569099468 -1330.08394484807 -0.406475097818 -1330.11774240922 -0.033797561157 -1330.15733493919 -0.039592529961 -1330.16387555954 -0.006540620356 -1330.16495525873 -0.001079699187 -1330.16507614083 -0.000120882104 -1330.16511562631 -0.000039485476 -1330.16511812380 -0.000002497495 -1330.16537542809 -0.000257304284 -1330.16537524967 0.000000178415 -1330.16537573227 -0.000000482595 -1330.16537588157 -0.000000149304 -1330.16537595484 -0.000000073268 -1330.16537595991 -0.000000005074 -1330.16537596004 -0.000000000122 -1330.16537596007 -0.000000000031 -1330.16537596003 0.000000000042 -1330.16537596 20 1.324639295078e+03 -6.710520665565e+03 2.259269303439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862178. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 8.64D+02 1.56D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.89D+02 3.24D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.50D+00 1.04D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.25D-03 3.32D-03. 93 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.93D-07 3.18D-05. 16 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.42D-11 3.07D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.67D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 556 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.836 -3.214 216.249 -15.442 2.668 124.912 614.824 -27.734 495.066 -57.846 3.810 239.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3346.400S 2017-11-17T00:06:32.000+01:00 -88.13084 -18.73957 -18.73501 -14.08288 -14.07728 -14.04559 -10.01600 -9.99995 -9.96505 -9.96085 -9.94832 -9.94764 -9.94732 -9.94484 -9.92394 -9.92194 -9.91570 -9.91487 -9.91201 -9.91023 -9.90971 -9.90317 -7.73244 -5.75433 -5.74947 -5.74412 -0.98514 -0.95287 -0.92736 -0.86294 -0.81888 -0.81567 -0.77146 -0.74494 -0.69336 -0.68822 -0.68388 -0.68319 -0.65114 -0.63855 -0.60184 -0.56984 -0.56303 -0.53920 -0.53575 -0.51458 -0.50342 -0.48675 -0.47679 -0.45976 -0.44699 -0.43916 -0.42963 -0.41165 -0.40692 -0.39892 -0.39338 -0.38878 -0.38072 -0.37781 -0.37448 -0.37147 -0.36670 -0.36112 -0.35852 -0.34921 -0.34734 -0.33879 -0.32958 -0.32375 -0.31826 -0.31157 -0.29179 -0.27910 -0.24751 -0.23908 -0.23384 -0.22377 -0.21387 -0.21137 -0.20141 -0.18004 -0.08933 -0.06245 -0.04390 -0.03191 -0.01642 -0.01082 0.02630 0.03851 0.04915 0.05804 0.07913 0.08109 0.08854 0.09407 0.09940 0.11149 0.11565 0.12256 0.12536 0.12881 0.13221 0.13500 0.13883 0.14321 0.15395 0.15686 0.16544 0.17066 0.18032 0.19015 0.19425 0.20120 0.21406 0.21650 0.22439 0.22516 0.23500 0.24128 0.25071 0.26018 0.26426 0.26729 0.27192 0.27836 0.28020 0.28206 0.28654 0.29294 0.30064 0.31346 0.31714 0.32256 0.33305 0.33767 0.34107 0.34417 0.35007 0.35466 0.35642 0.35982 0.36305 0.36986 0.37579 0.37944 0.38708 0.38821 0.39210 0.40403 0.41064 0.41162 0.41653 0.42396 0.43338 0.43620 0.44208 0.45407 0.46104 0.47218 0.47629 0.47975 0.49230 0.49933 0.50963 0.51999 0.52620 0.53863 0.56244 0.56583 0.57527 0.57672 0.59983 0.60488 0.61038 0.61496 0.62287 0.62920 0.64659 0.65185 0.67577 0.69539 0.69898 0.72511 0.72975 0.74787 0.78092 0.78830 0.79597 0.80214 0.83010 0.84512 0.85899 0.86887 0.87664 0.90216 0.90907 0.91631 0.91995 0.93758 0.94846 0.95144 0.96404 0.96693 0.97607 1.00834 1.02002 1.03080 1.03658 1.06080 1.08063 1.09446 1.10401 1.11586 1.12235 1.13249 1.15148 1.16328 1.17454 1.18456 1.20690 1.22929 1.25930 1.30450 1.31834 1.36801 1.42915 1.47822 1.49259 1.53623 1.69562 1.72298 5.08030 5.11183 5.23018 7.45838 22.28873 22.31317 22.38142 22.44110 22.53329 22.53758 22.54801 22.55213 22.57296 22.62508 22.62934 22.63599 22.67182 22.70890 22.72370 22.76443 31.47997 31.50839 31.52706 41.56032 41.57627 191.72416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 H H H 0.217345 -0.273887 -0.267609 -0.154457 -0.258301 -0.429446 0.352774 0.071993 0.067693 0.454946 -0.634696 -0.756607 -0.358252 -0.387282 0.239125 -0.214776 -0.210908 -0.250398 -0.259915 -0.204482 -0.134720 -0.496201 0.268986 0.233269 0.247030 0.304713 0.208790 0.247079 0.338673 0.283881 0.263805 0.229851 0.228410 0.231025 0.283623 0.250061 0.268862 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 S O O N N N C C C C C C C C C C C C C C C C 0.217345 -0.273887 -0.267609 -0.154457 -0.258301 -0.090772 0.352774 0.071993 0.067693 0.454946 0.114590 0.003975 -0.074371 -0.123477 0.239125 0.015075 0.017502 -0.019372 -0.259915 0.079142 0.115341 -0.227339 0.00000 -4.25733731e-01 8.78757098e-01 3.55869884e-01 3.74836263e+02 -3.21397273e+00 2.16248866e+02 -1.54419289e+01 2.66764691e+00 1.24912313e+02 -51.8493 -4.3517 -0.0016 -0.0013 -0.0009 2.9607 4.5779 27.8247 31.6889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.7211 27.7790 31.6610 43.2522 56.3162 71.6047 83.6230 109.4250 125.5825 140.6904 155.0563 169.7418 191.6113 219.5225 250.5962 266.8716 287.3839 291.5355 342.8252 377.0561 383.7850 405.9120 408.8973 431.8266 455.4307 500.7853 558.4124 562.5309 575.1568 603.1000 615.4477 621.2849 644.3762 661.8847 680.7372 690.2087 698.4913 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