Gaussian 09 GINC-KIMIK2064 CBGUSER 000234716 EM64L-G09RevD.01 18-Dec-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 320.2391999999998 0 1 AuxInfo=1/0/N:21,22,23,18,19,16,17,14,15,20,10,11,13,12,9,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.2,19.1,20.1/rA:41SOOO1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s1;s7;s6s7s8;s2s3s11;s11;s8s14;s10;s10;s16;s17;s9s18s19;s15;s2;s3;s6;s13;s14;s16;s17;s18;s19;s21;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16506.inp" -scrdir="/scratch/" chk=000234716.chk nprocshared=4 mem=3GB #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 000234716 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 32 16 16 16 16 14 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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 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 R40 R41 R42 1 1 1 1 2 2 3 3 6 6 7 7 8 8 9 9 9 10 10 11 11 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 4 5 6 10 13 22 13 23 12 24 11 12 12 15 20 34 35 16 17 13 14 25 15 26 21 18 27 19 28 20 29 20 30 31 32 33 36 37 38 39 40 41 1.4386 1.4528 1.7619 1.6951 1.4249 1.4459 1.4414 1.4414 1.3873 1.0351 1.3612 1.3866 1.3867 1.3621 1.3873 1.0043 1.0044 1.4058 1.4061 1.5263 1.3968 1.1082 1.4103 1.0888 1.4904 1.388 1.0994 1.3852 1.0979 1.4182 1.085 1.4215 1.0855 1.1014 1.0999 1.1018 1.0928 1.0956 1.0965 1.0964 1.0969 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 4 4 4 5 5 6 13 13 1 1 12 11 12 20 20 34 1 1 16 7 7 13 6 6 7 2 2 2 3 3 11 11 11 15 8 8 14 10 10 18 10 10 19 16 16 20 17 17 20 9 9 18 15 15 15 31 31 32 2 2 2 36 36 37 3 3 3 39 39 40 1 1 1 1 1 1 2 3 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 10 6 10 10 22 23 12 24 24 12 15 34 35 35 16 17 17 13 14 14 7 8 8 3 11 25 11 25 25 15 26 26 14 21 21 18 27 27 19 28 28 20 29 29 20 30 30 18 19 19 31 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 119.4921 108.4809 112.0089 98.8651 110.147 106.2682 114.1171 114.2358 124.8851 118.9907 115.6711 116.177 117.1239 120.7588 120.7855 116.2356 120.3972 120.099 119.5001 114.1912 122.7485 123.0561 117.9275 117.4698 124.5954 104.4903 105.4247 111.8776 108.6398 111.6616 114.123 117.9458 120.0428 122.0113 121.4046 117.2893 121.306 120.8437 119.4384 119.7167 120.9772 119.4923 119.5274 119.3077 120.1913 120.4986 119.2248 120.3449 120.4294 120.0192 119.8211 120.1424 112.4595 111.3536 110.6833 107.6216 107.0198 107.4601 110.1048 110.0429 102.2073 111.7893 111.2667 111.0306 110.4629 102.5066 110.3845 110.7423 111.3466 111.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 10 10 4 4 5 5 6 6 22 22 22 13 13 13 23 23 23 13 13 13 1 1 24 24 12 12 11 11 15 15 12 12 34 34 35 35 1 1 17 17 1 1 16 16 7 7 7 14 14 14 7 7 13 13 11 11 26 26 8 8 8 14 14 14 10 10 27 27 10 10 28 28 16 16 29 29 17 17 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 22 22 22 13 13 13 23 23 23 12 12 12 12 11 11 12 12 12 12 15 15 20 20 20 20 16 16 16 16 17 17 17 17 13 13 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 24 12 24 12 24 16 17 16 17 16 17 3 11 25 36 37 38 2 11 25 39 40 41 7 8 7 8 13 14 6 8 6 7 14 21 18 19 18 19 18 27 18 27 19 28 19 28 2 3 25 2 3 25 15 26 15 26 8 21 8 21 31 32 33 31 32 33 20 29 20 29 20 30 20 30 9 19 9 19 9 18 9 18 59.1117 -112.8133 -175.6149 12.46 -61.4949 126.5801 -24.553 154.7441 -160.1064 19.1907 93.7491 -86.9537 64.6784 179.1195 -56.2932 66.5823 -57.0804 -175.0994 -154.8424 93.004 -33.7275 -57.2244 -175.2572 66.3582 -173.3438 7.5938 -1.179 179.7586 178.9247 -0.3467 -179.2523 -0.2629 179.7404 0.7468 -0.6319 179.2869 9.5096 -172.0024 171.9456 -9.5665 179.1531 -0.4507 -0.1483 -179.7521 -179.3083 0.0423 -0.0048 179.3458 155.1293 -93.34 31.9617 -25.6018 85.9289 -148.7694 0.4365 -179.4243 -178.7705 1.3687 0.0823 -179.8332 179.9402 0.0248 6.1242 127.0108 -113.5202 -173.957 -53.0704 66.3987 0.5385 179.9772 -179.8588 -0.4201 -0.2379 -179.9037 -179.5883 0.7459 177.7028 -0.7803 -1.7341 179.7828 -177.8551 0.631 1.8104 -179.7035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13310 LenP2D= 40855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.43D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00291 0.00329 0.00428 0.00840 0.00874 0.01169 0.01216 0.01372 0.01700 0.01832 0.01854 0.01860 0.01875 0.01938 0.01986 0.02010 0.02019 0.02039 0.02061 0.02097 0.02105 0.02151 0.02157 0.02175 0.02360 0.02506 0.04886 0.06975 0.07272 0.07956 0.08670 0.09457 0.09663 0.09981 0.10090 0.10570 0.10597 0.11095 0.13289 0.13657 0.15153 0.15843 0.15937 0.15990 0.15998 0.15999 0.16000 0.16000 0.16001 0.16006 0.16021 0.16038 0.16059 0.16081 0.16319 0.16485 0.16557 0.18669 0.19493 0.21041 0.21885 0.22009 0.22692 0.23460 0.23654 0.24461 0.24845 0.24903 0.25002 0.25130 0.25423 0.25805 0.26607 0.27458 0.29575 0.30065 0.30940 0.33020 0.33422 0.33535 0.33675 0.33883 0.33920 0.34042 0.34079 0.34099 0.34193 0.34369 0.34459 0.34627 0.35068 0.35359 0.35441 0.38841 0.39304 0.39943 0.40010 0.41028 0.41828 0.42087 0.43790 0.43946 0.44186 0.44780 0.46031 0.46770 0.46935 0.47145 0.47767 0.47925 0.48252 0.49268 0.50378 0.53210 0.59461 0.97143 RFO step: Lambda=-2.64478472D-08. 1 2 3 0.00161133 0.00000122 0.00000000 0.00000098 0.00000016 0.00000016 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 R40 R41 R42 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 A65 A66 A67 A68 A69 A70 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 3.05988 3.07766 3.51598 3.51069 2.70211 2.77988 2.79833 2.77680 2.62625 1.94170 2.57994 2.59684 2.57929 2.59098 2.62506 1.92003 1.92007 2.65706 2.65806 2.86918 2.67071 2.11024 2.67564 2.06028 2.85226 2.65355 2.06592 2.65461 2.06846 2.70184 2.07116 2.70102 2.07103 2.08761 2.08203 2.08918 2.09733 2.08559 2.07905 2.09021 2.08122 2.09833 2.11478 1.93360 1.91700 1.73636 1.89983 1.83743 1.97889 1.98282 2.17033 1.93966 2.06204 2.01797 2.03450 2.11087 2.11110 2.06117 2.07846 2.05381 2.14988 2.01030 2.13439 2.13798 2.01152 2.06083 2.21047 1.88260 1.89080 1.95992 1.91819 1.89082 1.92107 2.05308 2.09533 2.13467 2.11534 2.02951 2.13832 2.06283 2.09373 2.12660 2.06490 2.09850 2.11955 2.10537 2.08869 2.08913 2.10281 2.08959 2.09076 2.10132 2.10131 2.08055 1.92236 1.94864 1.91967 1.90430 1.86899 1.89796 1.93190 1.93050 1.84347 1.91559 1.91377 1.92762 1.94532 1.84273 1.94116 1.92019 1.89873 1.91528 0.73177 -1.90812 2.97730 0.33741 -1.33961 2.30369 -0.45206 2.64214 -2.80465 0.28955 1.63040 -1.55858 1.13286 -3.07472 -0.94933 1.04320 -1.08388 3.11337 -2.72042 1.50471 -0.59486 -1.15186 3.04676 0.97033 -2.76758 0.40121 -0.15970 3.00910 3.07346 -0.03439 -3.08339 0.02828 3.11053 -0.00040 -0.02200 3.11426 0.00436 -3.13171 3.13544 -0.00062 3.09246 -0.05637 0.00101 3.13536 -3.09745 0.02127 -0.00534 3.11338 2.70745 -1.52277 0.55838 -0.46796 1.58500 -2.61703 0.01445 -3.11140 -3.09094 0.06640 0.01545 -3.12047 3.14092 0.00500 0.93286 3.05137 -1.12317 -2.21414 -0.09563 2.01301 0.00596 -3.13687 -3.12825 0.01211 0.00269 3.13788 -3.11575 0.01945 3.13861 -0.00844 -0.00174 3.13439 3.14013 0.00400 0.00493 -3.13120 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 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 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 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0.00026 0.00024 0.00026 -0.00026 -0.00024 -0.00020 0.00039 0.00041 0.00042 -0.00016 -0.00019 -0.00010 -0.00014 0.00011 -0.00008 0.00009 0.00013 -0.00010 -0.00014 0.00010 0.00001 -0.00018 -0.00013 0.00012 0.00017 -0.00003 -0.00009 0.00003 -0.00003 0.00002 0.00008 -0.00004 0.00002 -0.00026 -0.00025 -0.00029 -0.00006 -0.00006 -0.00010 0.00005 0.00004 -0.00015 -0.00016 -0.00006 0.00003 -0.00005 0.00004 0.00040 0.00031 0.00028 0.00031 0.00022 0.00020 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00001 -0.00003 -0.00005 0.00006 0.00001 0.00006 0.00001 -0.00007 -0.00002 -0.00005 0.00000 -0.00005 0.00001 0.00005 0.00008 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00005 0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00013 -0.00004 -0.00017 0.00009 0.00000 -0.00002 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-0.00003 -0.00007 -0.00008 -0.00006 -0.00004 -0.00002 0.00248 0.00223 0.00211 0.00246 0.00220 0.00208 -0.00004 -0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00010 -0.00008 0.00004 0.00003 0.00006 0.00004 -0.00001 0.00000 -0.00003 -0.00002 3.05983 3.07767 3.51604 3.51077 2.70210 2.77986 2.79832 2.77681 2.62621 1.94170 2.57991 2.59689 2.57932 2.59102 2.62507 1.92003 1.92007 2.65707 2.65808 2.86917 2.67072 2.11025 2.67562 2.06029 2.85229 2.65356 2.06591 2.65460 2.06846 2.70184 2.07116 2.70101 2.07103 2.08760 2.08207 2.08913 2.09733 2.08559 2.07905 2.09021 2.08122 2.09832 2.11479 1.93357 1.91713 1.73632 1.89966 1.83752 1.97889 1.98280 2.17052 1.93953 2.06203 2.01795 2.03451 2.11087 2.11110 2.06117 2.07859 2.05367 2.14989 2.01032 2.13443 2.13792 2.01143 2.06093 2.21046 1.88263 1.89080 1.95993 1.91817 1.89082 1.92106 2.05309 2.09530 2.13469 2.11531 2.02965 2.13820 2.06281 2.09375 2.12660 2.06489 2.09844 2.11962 2.10538 2.08869 2.08912 2.10282 2.08959 2.09076 2.10131 2.10131 2.08055 1.92250 1.94852 1.91970 1.90409 1.86921 1.89791 1.93192 1.93051 1.84346 1.91554 1.91377 1.92765 1.94532 1.84273 1.94116 1.92018 1.89873 1.91529 0.73145 -1.90854 2.97696 0.33696 -1.34012 2.30307 -0.45379 2.64040 -2.80636 0.28783 1.62876 -1.56023 1.13274 -3.07485 -0.94947 1.04208 -1.08496 3.11225 -2.72064 1.50449 -0.59507 -1.15189 3.04674 0.97030 -2.76746 0.40127 -0.15949 3.00924 3.07349 -0.03450 -3.08339 0.02836 3.11055 -0.00045 -0.02194 3.11429 0.00439 -3.13167 3.13548 -0.00058 3.09247 -0.05643 0.00103 3.13532 -3.09743 0.02137 -0.00533 3.11347 2.70729 -1.52291 0.55822 -0.46798 1.58500 -2.61705 0.01456 -3.11132 -3.09097 0.06633 0.01537 -3.12053 3.14087 0.00498 0.93534 3.05360 -1.12106 -2.21168 -0.09343 2.01509 0.00591 -3.13693 -3.12822 0.01212 0.00266 3.13788 -3.11585 0.01937 3.13866 -0.00841 -0.00169 3.13443 3.14012 0.00400 0.00491 -3.13121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.006500 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.078782e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 6 6 7 7 8 8 9 9 9 10 10 11 11 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 4 5 6 10 13 22 13 23 12 24 11 12 12 15 20 34 35 16 17 13 14 25 15 26 21 18 27 19 28 20 29 20 30 31 32 33 36 37 38 39 40 41 1.6192 1.6286 1.8606 1.8578 1.4299 1.471 1.4808 1.4694 1.3898 1.0275 1.3652 1.3742 1.3649 1.3711 1.3891 1.016 1.0161 1.4061 1.4066 1.5183 1.4133 1.1167 1.4159 1.0903 1.5094 1.4042 1.0932 1.4048 1.0946 1.4298 1.096 1.4293 1.0959 1.1047 1.1018 1.1055 1.1099 1.1036 1.1002 1.1061 1.1013 1.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 4 5 5 6 13 13 1 1 12 11 12 20 20 34 1 1 16 7 7 13 6 6 7 2 2 2 3 3 11 11 11 15 8 8 14 10 10 18 10 10 19 16 16 20 17 17 20 9 9 18 15 15 15 31 31 32 2 2 2 36 36 37 3 3 3 39 39 40 1 1 1 1 1 1 2 3 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 10 6 10 10 22 23 12 24 24 12 15 34 35 35 16 17 17 13 14 14 7 8 8 3 11 25 11 25 25 15 26 26 14 21 21 18 27 27 19 28 28 20 29 29 20 30 30 18 19 19 31 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 121.1681 110.7871 109.8358 99.4862 108.8523 105.2771 113.3818 113.6074 124.3508 111.1343 118.1461 115.6214 116.5682 120.9437 120.9572 118.0964 119.0868 117.6749 123.1788 115.1817 122.2916 122.4971 115.2518 118.0766 126.6506 107.865 108.3349 112.2951 109.9041 108.3361 110.0693 117.6326 120.0534 122.3075 121.2001 116.2824 122.5168 118.1912 119.9621 121.8454 118.3102 120.2351 121.4413 120.6289 119.6729 119.6982 120.4824 119.7248 119.7918 120.3965 120.3962 119.2065 110.1432 111.6487 109.9892 109.1084 107.085 108.7452 110.6896 110.6095 105.6228 109.7553 109.651 110.4446 111.4586 105.5807 111.2201 110.0188 108.7891 109.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 10 10 4 4 5 5 6 6 22 22 22 13 13 13 23 23 23 13 13 13 1 1 24 24 12 12 11 11 15 15 12 12 34 34 35 35 1 1 17 17 1 1 16 16 7 7 7 14 14 14 7 7 13 13 11 11 26 26 8 8 8 14 14 14 10 10 27 27 10 10 28 28 16 16 29 29 17 17 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 22 22 22 13 13 13 23 23 23 12 12 12 12 11 11 12 12 12 12 15 15 20 20 20 20 16 16 16 16 17 17 17 17 13 13 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 24 12 24 12 24 16 17 16 17 16 17 3 11 25 36 37 38 2 11 25 39 40 41 7 8 7 8 13 14 6 8 6 7 14 21 18 19 18 19 18 27 18 27 19 28 19 28 2 3 25 2 3 25 15 26 15 26 8 21 8 21 31 32 33 31 32 33 20 29 20 29 20 30 20 30 9 19 9 19 9 18 9 41.9271 -109.3273 170.5867 19.3322 -76.754 131.9915 -25.9012 151.3836 -160.6946 16.5902 93.4152 -89.3 64.908 -176.1687 -54.3926 59.7711 -62.1015 178.3828 -155.8683 86.2136 -34.0831 -65.9967 174.5665 55.5955 -158.5709 22.9879 -9.1502 172.4086 176.0964 -1.9704 -176.6652 1.6204 178.22 -0.0227 -1.2604 178.434 0.2496 -179.4337 179.6477 -0.0356 177.1851 -3.23 0.0581 179.643 -177.471 1.2188 -0.306 178.3838 155.1252 -87.2484 31.9928 -26.8124 90.814 -149.9447 0.8278 -178.2699 -177.0979 3.8044 0.8854 -178.7897 179.9613 0.2862 53.449 174.8305 -64.353 -126.8609 -5.4794 115.3371 0.3413 -179.7296 -179.2353 0.6938 0.154 179.7875 -178.5193 1.1143 179.8293 -0.4836 -0.0998 179.5873 179.916 0.2289 0.2827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 320.2391999999998 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5.720876 4.855581 3.381221 7.859033 6.221621 4.087075 4.496469 5.163691 2.684381 2.172323 5.409524 7.342552 5.918782 7.718541 7.087698 1.101760 6.310205 6.805374 6.568533 6.076363 2.501025 4.680300 8.087245 5.669030 8.695753 1.797538 0.000000 5.222852 5.776123 6.567347 4.572018 6.835825 5.026379 4.774372 2.776152 7.281459 5.201731 4.426246 4.040480 5.757848 3.252758 2.154345 4.324565 6.487350 5.042859 6.980764 6.366023 1.105544 7.203882 7.438816 5.939827 6.448709 3.543251 3.383807 7.253721 4.835270 8.040190 1.777706 1.794147 0.000000 6.625174 11.282749 10.549241 7.159726 7.460326 7.390057 8.767936 6.792876 1.016034 4.787981 9.196474 7.577754 10.558867 8.605627 7.385249 4.055864 4.555707 2.659719 3.371922 2.100823 6.961752 12.667960 10.619111 8.227526 11.173030 9.234786 4.791522 5.521771 2.466398 3.701572 5.931951 7.696195 7.160107 0.000000 6.620174 11.739403 10.710625 7.476708 7.103858 7.367350 8.939862 7.294528 1.016058 4.789040 9.550025 7.801546 10.839394 9.198939 8.075787 4.557392 4.056070 3.372448 2.659668 2.100978 7.949626 13.070916 10.540668 8.051143 11.348634 9.933778 5.524809 4.788628 3.700489 2.468030 6.976458 8.749518 8.229373 1.742723 0.000000 8.848195 2.132935 3.325971 8.928363 9.553035 7.177602 4.910372 6.782928 12.926183 9.847328 4.074042 6.189668 2.708586 4.827850 6.179636 10.057452 10.659423 11.077400 11.622445 11.829452 7.271105 1.109858 4.146664 7.028422 2.490108 4.602625 9.585289 10.690307 11.431516 12.353351 8.119598 7.057789 7.746302 13.220184 13.545205 0.000000 9.216346 2.127197 2.563268 9.469707 10.011334 7.467912 5.149691 6.841465 12.507209 9.909052 4.123084 6.384082 2.722355 4.682795 6.091124 10.031552 10.620572 10.872558 11.413407 11.542122 7.077458 1.103648 3.614324 7.435209 3.060821 4.280364 9.647848 10.724315 11.169848 12.088755 7.783110 6.728711 7.767532 12.757813 13.085417 1.810485 0.000000 9.505900 2.060603 3.837795 9.449345 10.447725 7.920623 5.614690 6.981459 13.021252 10.294852 4.449403 6.726715 3.328154 4.686190 6.062261 10.263078 11.197553 11.167365 12.026436 12.024050 6.841804 1.100186 5.061733 7.988469 3.668359 4.069654 9.700057 11.394193 11.354298 12.815092 7.716733 6.368448 7.347854 13.181804 13.703756 1.806501 1.810166 0.000000 5.989516 4.152723 2.138178 6.918998 6.397863 4.161484 2.737049 4.689454 9.194917 6.517700 3.005268 3.710427 2.801947 4.144719 4.855065 7.100219 6.811987 7.906791 7.646701 8.166983 6.246448 4.797820 1.106091 3.937509 2.864202 4.753195 7.155501 6.676994 8.552248 8.123841 6.504009 6.566078 7.006369 9.722041 9.572044 4.923462 4.552533 5.830755 0.000000 7.765240 4.366053 2.059486 8.663000 8.186499 5.945148 4.314176 6.168711 10.417110 8.159612 4.125802 5.363692 3.375490 5.093573 6.041572 8.638257 8.388687 9.310912 9.076878 9.524276 7.294704 4.550011 1.101335 5.744318 3.555440 5.368955 8.688312 8.280429 9.869896 9.477592 7.554114 7.379169 8.167635 10.889691 10.746962 4.786974 3.910094 5.550755 1.808428 0.000000 7.285698 3.849709 2.138526 8.041691 7.588194 5.436087 3.675655 5.972585 10.972687 8.082100 3.677068 4.937119 2.719996 4.954641 5.965212 8.676897 8.448451 9.579400 9.370648 9.911326 7.375411 3.955988 1.110386 5.030274 2.323615 5.345079 8.616475 8.238156 10.201025 9.852676 7.824142 7.551175 8.068584 11.488063 11.363934 3.796412 3.641645 5.053838 1.802099 1.808835 0.000000 0.4056333 0.1109451 0.1047557 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= 259 260 261 261 261 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13054 LenP2D= 39744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.16D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 258 258 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1459.90029216953 -1459.80804209832 0.092250071211 -1460.33031011949 -0.522268021170 -1460.42090461426 -0.090594494774 -1460.56195929524 -0.141054680980 -1460.57190459399 -0.009945298747 -1460.57428327986 -0.002378685866 -1460.57478750513 -0.000504225274 -1460.57484166556 -0.000054160432 -1460.57484410493 -0.000002439371 -1460.57463968243 0.000204422499 -1460.57464216896 -0.000002486529 -1460.57464068319 0.000001485776 -1460.57464255896 -0.000001875771 -1460.57464260410 -0.000000045139 -1460.57464260572 -0.000000001619 -1460.57464260596 -0.000000000246 -1460.57464260600 -0.000000000040 -1460.57464260600 0.000000000001 -1460.57464261 19 1.456530750471e+03 -7.703524077709e+03 2.648727609477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66525199e-01 -2.32014588e+00 -1.92586905e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 7 7 7 7 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 1 1 1 -0.058403906 -0.089918734 -0.035640611 0.006090915 0.013499603 -0.004765267 -0.003418738 -0.007187999 -0.005474572 -0.017900976 0.182214065 -0.058583503 0.089726178 -0.038186287 0.150302293 -0.048606081 -0.018564827 0.005245403 0.019470138 0.003479885 0.005076486 0.002460701 0.000070146 0.016442062 0.000511264 0.004776471 0.004380613 0.022504532 -0.038354714 -0.054151415 -0.001744362 0.002633341 0.019500717 -0.011560497 -0.001720956 -0.013315433 0.000881660 0.009046420 -0.024249502 -0.005494241 -0.000828813 -0.008146688 0.002473947 -0.003007068 0.006647997 -0.007242458 0.017349248 -0.003103409 -0.000327457 -0.001095821 0.020139569 0.002759916 -0.003222101 0.003632330 -0.000857764 0.001836436 -0.007226493 0.002775692 -0.010219254 -0.008867344 0.004353073 0.004463761 -0.012254671 -0.001694511 0.001499015 -0.010754530 0.002990619 -0.009588480 -0.006361602 0.007754816 0.003788008 -0.007288776 0.004787085 -0.000058711 0.004632393 -0.001072410 0.000536094 -0.000396968 0.001840938 -0.003370414 0.002942789 -0.000356109 0.001576983 -0.000829530 -0.000458905 0.001475980 -0.006615576 0.003281558 -0.005478878 0.000887388 0.000646401 -0.000754388 0.003516262 -0.002830386 -0.002120903 -0.001848150 -0.002663533 0.001831583 -0.001072846 -0.002796910 0.004281772 -0.011083324 0.005358801 -0.010143079 0.004040129 -0.005909304 0.002698969 0.009276781 -0.003737353 -0.004998090 0.001661766 -0.008490055 -0.000718198 0.001925901 0.005815758 -0.001202141 0.004871818 0.002049585 -0.005797096 0.006102174 -0.002967621 -0.000520825 0.010805339 0.182214065 0.027747312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1460.65169896896 -1460.65172402253 -0.000025053569 -1460.65172228420 0.000001738323 -1460.65172416678 -0.000001882577 -1460.65172417835 -0.000000011567 -1460.65172419700 -0.000000018654 -1460.65172419770 -0.000000000696 -1460.65172419776 -0.000000000069 -1460.65172419777 -0.000000000001 -1460.65172420 9 1.454686819984e+03 -7.571108157029e+03 2.583945667366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.306068 -18.777206 -18.768819 -18.762883 -18.758800 -14.035492 -14.031723 -14.008336 -14.002292 -10.009362 -10.004001 -9.976903 -9.962432 -9.959333 -9.948195 -9.938702 -9.935586 -9.931708 -9.929306 -9.922642 -9.921826 -9.910257 -9.898024 -7.895998 -5.915628 -5.914727 -5.913103 -0.976940 -0.972786 -0.924820 -0.913295 -0.878282 -0.865392 -0.832468 -0.824973 -0.791413 -0.724850 -0.702875 -0.699442 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1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74104 1.22736 0.97801 1.00477 1.14597 0.58015 1.79537 1.79674 1.79801 0.21024 0.20853 0.20803 0.66926 0.70249 0.72262 0.48041 0.37737 0.36539 1.13237 0.85937 0.94426 0.90944 0.94665 1.26802 1.20590 0.15362 0.45013 0.41085 1.13244 0.85932 0.94892 0.90749 1.26816 0.96643 1.16216 0.46378 0.19582 0.36305 1.13288 0.85887 0.98274 1.01615 1.20077 0.85892 1.19913 0.47445 0.29810 0.47331 1.13286 0.85890 0.97912 1.01279 1.14325 1.21183 0.91051 0.46084 0.49573 0.33965 1.15940 0.83084 0.82705 0.84047 0.92473 1.11776 0.99064 0.21062 0.47081 0.24654 1.15971 0.83033 0.88143 0.75368 0.91313 0.90149 1.12547 -0.09024 0.30414 0.30840 1.15969 0.83034 0.88177 0.75148 1.11584 0.90008 0.93228 0.24774 0.28448 -0.04581 1.15902 0.83141 0.81165 0.75852 1.11906 1.06630 0.97099 0.41824 0.34278 0.21033 1.17437 0.81397 0.74603 0.56524 0.86840 0.87556 0.85300 0.17788 0.06210 -0.05012 1.17446 0.81394 0.77876 0.33898 0.88584 0.75678 0.90551 -0.13428 0.19427 0.02604 1.17438 0.81429 0.78281 0.24153 0.86133 0.80395 0.87840 0.04536 0.18972 0.18843 1.17455 0.81387 0.75275 0.62585 0.82538 0.72928 0.93191 0.03948 0.02816 0.16830 1.17430 0.81403 0.74946 0.53579 0.93554 0.79872 0.90875 0.13581 0.22242 0.13709 1.17449 0.81401 0.77629 0.34558 0.88996 0.74072 0.89988 0.02565 0.18993 -0.10355 1.17441 0.81401 0.76101 0.52512 0.82767 0.88230 0.89686 0.14504 0.18962 -0.06841 1.17440 0.81406 0.75653 0.53927 0.80521 0.83879 0.96652 0.11624 0.04324 0.16992 1.17431 0.81416 0.74471 0.54393 0.84526 0.86208 0.92876 0.18070 0.12379 0.19567 1.17431 0.81417 0.74524 0.53885 0.86063 0.88466 0.88919 0.23452 0.21374 0.03658 1.17447 0.81412 0.77355 0.30628 0.80838 0.84905 0.89031 0.05712 -0.03656 -0.15271 1.17419 0.81428 0.72563 0.72220 0.93849 0.92774 0.87184 0.22876 0.21818 0.15515 1.17437 0.81430 0.74913 0.66802 0.73263 0.97331 0.92378 0.08242 0.20413 0.17676 1.17436 0.81434 0.74858 0.67219 0.93065 0.88831 0.81174 0.18403 0.16829 0.11645 0.47824 0.16499 0.51153 0.28830 0.50822 0.21536 0.50576 0.21112 0.50716 0.20961 0.51382 0.25646 0.51348 0.25582 0.50556 0.25410 0.51057 0.25885 0.50422 0.24630 0.49406 0.19135 0.49400 0.19145 0.51257 0.28660 0.51009 0.24560 0.51396 0.25194 0.51130 0.24695 0.51335 0.25731 0.51229 0.28766 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 38 39 40 41 S O O O O N N N N 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 H H H 0.988252 -0.280595 -0.267566 -0.495316 -0.545472 -0.618857 -0.087552 -0.057895 -0.688308 -0.086436 0.259694 0.019786 -0.089518 -0.411908 0.247032 -0.147628 -0.224182 -0.413392 -0.391901 0.515982 -0.776467 -0.498852 -0.508948 0.356774 0.200174 0.276418 0.283116 0.283230 0.229725 0.230690 0.240341 0.230580 0.249481 0.314596 0.314552 0.200823 0.244313 0.234094 0.241754 0.229335 0.200049 0.00000 2.09441154e-02 -2.11791579e+00 -1.87422848e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0532 -5.3832 -4.7638 7.1886 -112.6924 -143.7063 -124.7717 -23.9418 -33.4205 -4.7959 14.3644 -16.6495 2.2851 -23.9418 -33.4205 -4.7959 -34.4209 5.2816 -114.3192 20.3860 -93.9504 -75.2006 4.4090 -14.8119 -24.7770 41.5912 -8619.1965 -1381.8686 -2096.9885 -647.8717 -4.4020 -126.1451 -63.4532 367.0609 -2.5519 -1693.1168 -1696.2574 -556.2406 129.8150 107.0097 -143.2149 0 -1460.6517242 9.004E-9 1.083E-5 10.6795874,-12.3784896,1.6989022,-17.8001744,-24.8473086,-3.5656288 C01 [X(C14H18N4O4S1)] 0.0209441 -2.1179158 -1.8742285 @ -0.000009389 0.000042401 0.000027803 0.000001842 0.000001784 -0.000004301 -0.000013987 -0.000001224 -0.000007907 0.000012172 -0.000028882 0.000015786 -0.000011301 -0.000001148 -0.000016290 -0.000007975 -0.000000477 -0.000009521 0.000003756 0.000007691 0.000012014 -0.000011841 0.000009484 -0.000001748 0.000007945 0.000005554 0.000001270 0.000008409 -0.000009979 -0.000027001 0.000007917 -0.000011015 -0.000003730 -0.000006525 -0.000013832 0.000017558 0.000002053 0.000008010 -0.000004057 -0.000010312 0.000007315 -0.000000907 0.000032094 -0.000006496 -0.000004985 -0.000006671 -0.000005543 0.000000065 0.000014666 0.000004386 0.000008961 0.000000729 0.000000595 0.000001165 -0.000001325 0.000002861 -0.000002593 -0.000002634 -0.000004590 0.000002286 0.000055699 0.000011170 0.000004519 0.000001250 -0.000000385 0.000000342 0.000008325 -0.000001406 0.000008712 0.000006169 0.000004073 0.000004613 0.000001432 -0.000001256 0.000001000 -0.000004537 -0.000002429 -0.000001534 0.000001028 -0.000000681 0.000001106 -0.000003846 0.000002476 0.000001499 -0.000000063 -0.000001648 -0.000000461 0.000000751 -0.000000136 0.000001098 -0.000029046 -0.000009877 -0.000010646 -0.000015675 -0.000000564 -0.000012772 -0.000026607 -0.000001816 0.000000456 -0.000001889 -0.000001895 -0.000000246 -0.000001246 -0.000002592 0.000001399 -0.000000495 0.000000272 -0.000000418 -0.000000848 -0.000000953 -0.000000629 -0.000000792 -0.000000780 -0.000001174 0.000000935 0.000000748 0.000000483 0.000001643 0.000000668 -0.000000781 -0.000001813 0.000000114 -0.000000438 320.2391999999998 AuxInfo=1/0/N:21,22,23,18,19,16,17,14,15,20,10,11,13,12,9,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.2,19.1,20.1/rA:41SOOO1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s1;s7;s6s7s8;s2s3s11;s11;s8s14;s10;s10;s16;s17;s9s18s19;s15;s2;s3;s6;s13;s14;s16;s17;s18;s19;s21;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000234716 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H18N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2391999999998 0 1 AuxInfo=1/0/N:21,22,23,18,19,16,17,14,15,20,10,11,13,12,9,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.2,19.1,20.1/rA:41SOOO1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s1;s7;s6s7s8;s2s3s11;s11;s8s14;s10;s10;s16;s17;s9s18s19;s15;s2;s3;s6;s13;s14;s16;s17;s18;s19;s21;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17741.inp" -scrdir="/scratch/" chk=000234716-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234716 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 32 16 16 16 16 14 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 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 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| 0.000109 0.000030 0.081862 0.026321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.180274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2071.8239584588 274 636 274 89 89 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 41 41 41 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 0 0 0 0 320.2391999999998 AuxInfo=1/0/N:21,22,23,18,19,16,17,14,15,20,10,11,13,12,9,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.2,19.1,20.1/rA:41SOOO1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s1;s7;s6s7s8;s2s3s11;s11;s8s14;s10;s10;s16;s17;s9s18s19;s15;s2;s3;s6;s13;s14;s16;s17;s18;s19;s21;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.501018 0.000000 7.119957 2.352989 0.000000 1.619219 7.553712 7.672323 0.000000 1.628629 8.469431 7.858065 2.829129 0.000000 1.860578 5.895877 5.312333 2.867404 2.667019 0.000000 4.076059 3.592900 3.174482 4.542128 4.923377 2.334352 0.000000 3.146835 4.992966 4.959701 3.269849 4.607095 2.362180 2.447569 0.000000 6.042642 11.067515 10.200171 6.758731 6.723675 6.818806 8.339494 6.526936 0.000000 1.857779 8.251328 7.653026 2.848632 2.838860 2.955438 4.969346 3.445202 4.186012 0.000000 5.182738 2.390758 2.455387 5.425125 6.200998 3.567216 1.365247 2.782822 8.892472 5.881682 0.000000 2.882916 4.684426 4.347390 3.374642 4.002495 1.389750 1.374187 1.364901 7.154366 3.661894 2.318368 0.000000 6.497893 1.429897 1.480814 6.790147 7.326045 4.766177 2.435797 4.298343 10.235172 7.280405 1.518302 3.689021 0.000000 5.404831 2.795339 3.338367 5.418287 6.689466 4.104049 2.433684 2.428151 8.449485 5.817764 1.413279 2.715176 2.570655 0.000000 4.504264 4.193949 4.530457 4.423477 5.963052 3.597493 2.801173 1.371087 7.266180 4.697915 2.420386 2.327414 3.840451 1.415888 0.000000 2.822773 8.274757 7.908962 3.164721 4.107295 3.766199 5.372992 3.307241 3.728585 1.406057 6.013432 4.021942 7.494771 5.613560 4.309462 0.000000 2.803067 9.137968 8.218330 4.070576 3.077761 3.704910 5.765962 4.582646 3.727598 1.406586 6.755990 4.593139 8.049214 6.824847 5.811710 2.473890 0.000000 4.125187 9.206338 8.707746 4.536881 5.222231 4.982165 6.473737 4.386638 2.446164 2.411270 7.006699 5.180292 8.458775 6.490615 5.185696 1.404197 2.839823 0.000000 4.113373 9.984391 8.985517 5.209432 4.462833 4.935624 6.800569 5.409355 2.445780 2.413704 7.649268 5.632617 8.949588 7.557344 6.482734 2.842895 1.404757 2.466069 0.000000 4.653668 10.027670 9.223241 5.415836 5.384473 5.484468 7.125902 5.340444 1.389124 2.796889 7.773799 5.896201 9.148814 7.419750 6.222526 2.462044 2.460353 1.429753 1.429316 0.000000 5.304586 5.205517 5.758937 4.978940 6.884282 4.809421 4.309047 2.447593 7.049731 5.152983 3.831975 3.694135 5.134240 2.565236 1.509352 4.355004 6.318255 4.975129 6.754283 6.175675 0.000000 8.803435 1.471048 2.878613 8.891739 9.648959 7.133390 4.804266 6.432999 12.434937 9.620326 3.740349 6.012700 2.424483 4.257813 5.662378 9.708708 10.445609 10.636046 11.307833 11.408152 6.638291 0.000000 6.954266 3.646835 1.469419 7.758180 7.409444 5.102160 3.329296 5.378286 10.143152 7.527126 3.207082 4.484104 2.468763 4.335982 5.302473 8.023382 7.882543 8.825220 8.694487 9.146400 6.650818 4.008689 0.000000 2.428186 6.025447 5.309571 3.470227 2.615489 1.027501 2.489383 3.281556 7.586858 3.718844 3.846783 2.081915 4.792175 4.668120 4.404953 4.693978 4.239932 5.887892 5.533350 6.257929 5.715141 7.124694 4.876727 0.000000 6.518221 2.122062 2.116657 6.826949 7.145294 4.772612 2.567257 4.783369 10.776314 7.531678 2.171606 3.923079 1.116692 3.430032 4.564691 7.910216 8.262948 8.972667 9.281839 9.619356 5.941837 2.684545 2.536047 4.575447 0.000000 6.465916 2.481241 3.473254 6.385939 7.775000 5.193893 3.410053 3.423998 9.165959 6.807966 2.174703 3.805186 2.796329 1.090255 2.200789 6.482056 7.818083 7.258532 8.466998 8.224075 2.831812 3.852672 4.720781 5.735706 3.779072 0.000000 2.935027 7.771673 7.711747 2.747579 4.439101 3.780173 5.114085 2.835246 4.629757 2.169688 5.618049 3.773909 7.133190 5.075903 3.704650 1.093236 3.452717 2.187893 3.935622 3.464387 3.605442 9.229580 7.994550 4.761639 7.572001 5.892594 0.000000 2.906193 9.339330 8.289055 4.362172 2.593836 3.692196 5.840428 5.085992 4.626803 2.174201 6.966420 4.803756 8.150014 7.246379 6.374180 3.455711 1.094582 3.933825 2.185309 3.461701 7.068394 10.572464 7.775727 3.964593 8.231366 8.282479 4.339427 0.000000 4.989332 9.470086 9.135071 5.145649 6.202750 5.785104 7.046096 4.789210 2.686919 3.408854 7.404996 5.781645 8.864968 6.694437 5.349855 2.167205 3.935817 1.096010 3.459531 2.190465 4.824831 10.914944 9.401216 6.743578 9.468880 7.338041 2.523733 5.029776 0.000000 4.970801 10.776881 9.600889 6.169840 5.043106 5.713722 7.572030 6.378161 2.688084 3.411140 8.457059 6.487709 9.681612 8.447781 7.445148 3.938820 2.168211 3.460162 1.095941 2.191030 7.761674 12.052480 9.184237 6.188699 9.983214 9.355034 5.031542 2.519254 4.367022 0.000000 5.265174 6.029484 6.241642 5.117933 6.837725 4.943903 4.796482 2.702367 6.072484 4.728121 4.481417 4.005472 5.818662 3.318725 2.155675 3.778230 5.784120 4.142784 6.021971 5.308215 1.104715 7.455853 7.008598 5.913528 6.646264 3.649643 3.187326 6.632683 3.904234 7.005797 0.000000 6.363185 4.963648 5.731915 6.025531 7.921936 5.720876 4.855581 3.381221 7.859032 6.221621 4.087076 4.496469 5.163692 2.684381 2.172322 5.409524 7.342551 5.918781 7.718541 7.087697 1.101760 6.310206 6.805374 6.568533 6.076363 2.501026 4.680301 8.087245 5.669029 8.695753 1.797537 0.000000 5.222852 5.776123 6.567347 4.572018 6.835825 5.026378 4.774372 2.776152 7.281458 5.201731 4.426247 4.040480 5.757849 3.252758 2.154345 4.324565 6.487349 5.042859 6.980765 6.366023 1.105544 7.203882 7.438816 5.939827 6.448709 3.543252 3.383807 7.253721 4.835270 8.040190 1.777706 1.794147 0.000000 6.625174 11.282750 10.549241 7.159726 7.460325 7.390057 8.767936 6.792876 1.016033 4.787981 9.196474 7.577754 10.558867 8.605627 7.385250 4.055864 4.555706 2.659719 3.371922 2.100823 6.961753 12.667961 10.619111 8.227525 11.173031 9.234787 4.791522 5.521770 2.466399 3.701572 5.931952 7.696195 7.160107 0.000000 6.620174 11.739403 10.710625 7.476708 7.103859 7.367350 8.939862 7.294529 1.016058 4.789041 9.550024 7.801546 10.839395 9.198940 8.075787 4.557391 4.056071 3.372449 2.659668 2.100978 7.949626 13.070917 10.540668 8.051143 11.348634 9.933779 5.524809 4.788627 3.700490 2.468030 6.976458 8.749518 8.229373 1.742722 0.000000 8.848195 2.132935 3.325971 8.928363 9.553035 7.177602 4.910372 6.782927 12.926183 9.847328 4.074042 6.189668 2.708586 4.827850 6.179636 10.057452 10.659423 11.077400 11.622445 11.829451 7.271105 1.109857 4.146664 7.028422 2.490108 4.602624 9.585289 10.690307 11.431516 12.353352 8.119597 7.057789 7.746301 13.220184 13.545205 0.000000 9.216346 2.127197 2.563268 9.469707 10.011334 7.467912 5.149691 6.841465 12.507210 9.909052 4.123085 6.384083 2.722356 4.682795 6.091124 10.031552 10.620572 10.872559 11.413407 11.542122 7.077459 1.103648 3.614324 7.435209 3.060821 4.280364 9.647848 10.724316 11.169848 12.088756 7.783111 6.728712 7.767532 12.757813 13.085418 1.810485 0.000000 9.505900 2.060603 3.837795 9.449345 10.447725 7.920623 5.614689 6.981458 13.021252 10.294852 4.449403 6.726715 3.328155 4.686191 6.062260 10.263078 11.197553 11.167365 12.026437 12.024050 6.841804 1.100185 5.061733 7.988469 3.668358 4.069653 9.700058 11.394193 11.354298 12.815092 7.716733 6.368449 7.347855 13.181804 13.703757 1.806501 1.810166 0.000000 5.989516 4.152724 2.138177 6.918998 6.397863 4.161484 2.737049 4.689454 9.194917 6.517701 3.005267 3.710428 2.801946 4.144719 4.855066 7.100219 6.811986 7.906791 7.646701 8.166983 6.246448 4.797820 1.106091 3.937509 2.864202 4.753195 7.155501 6.676994 8.552248 8.123842 6.504009 6.566079 7.006369 9.722041 9.572044 4.923462 4.552533 5.830754 0.000000 7.765240 4.366053 2.059486 8.663000 8.186499 5.945148 4.314176 6.168711 10.417111 8.159612 4.125802 5.363692 3.375490 5.093573 6.041573 8.638257 8.388687 9.310912 9.076878 9.524276 7.294705 4.550011 1.101336 5.744318 3.555440 5.368955 8.688313 8.280429 9.869896 9.477593 7.554114 7.379169 8.167635 10.889691 10.746963 4.786974 3.910094 5.550754 1.808428 0.000000 7.285698 3.849709 2.138526 8.041691 7.588194 5.436088 3.675655 5.972585 10.972688 8.082101 3.677068 4.937119 2.719996 4.954641 5.965212 8.676897 8.448451 9.579400 9.370649 9.911326 7.375411 3.955987 1.110387 5.030274 2.323615 5.345078 8.616475 8.238156 10.201026 9.852677 7.824142 7.551176 8.068585 11.488063 11.363935 3.796412 3.641645 5.053838 1.802099 1.808836 0.000000 C14H18N4O4S 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 0 0 0 0 320.2391999999998 AuxInfo=1/0/N:21,22,23,18,19,16,17,14,15,20,10,11,13,12,9,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.2,17.2,19.1,20.1/rA:41SOOO1O1NN2N2NC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;s1;s7;s6s7s8;s2s3s11;s11;s8s14;s10;s10;s16;s17;s9s18s19;s15;s2;s3;s6;s13;s14;s16;s17;s18;s19;s21;s21;s21;s9;s9;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4056333 0.1109450 0.1047557 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= 15931 NPrTT= 80736 LenC2= 13054 LenP2D= 39744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.16D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 258 258 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1459.93727042891 -1459.47312885883 0.464141570083 -1460.08963367929 -0.616504820456 -1460.33091649338 -0.241282814093 -1460.55673630791 -0.225819814528 -1460.61074910104 -0.054012793134 -1460.64668899673 -0.035939895683 -1460.65103041137 -0.004341414640 -1460.65152240832 -0.000491996951 -1460.65164546891 -0.000123060593 -1460.65165199245 -0.000006523536 -1460.65175253246 -0.000100540019 -1460.65175189598 0.000000636483 -1460.65175237129 -0.000000475305 -1460.65175477995 -0.000002408663 -1460.65175507497 -0.000000295022 -1460.65175511207 -0.000000037101 -1460.65175511375 -0.000000001675 -1460.65175511397 -0.000000000223 -1460.65175511403 -0.000000000055 -1460.65175511398 0.000000000047 -1460.65175511 21 1.454686568056e+03 -7.571107826356e+03 2.583945544727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.24D+02 8.59D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.91D+02 1.92D+00. 123 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.05D+00 1.19D-01. 123 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 6.34D-04 2.03D-03. 95 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.17D-07 3.01D-05. 15 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.37D-11 2.67D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.38D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 605 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.057 -15.721 225.219 -23.103 -14.798 180.766 453.194 -27.199 490.695 -48.529 -59.587 383.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5397.500S 2017-12-18T09:56:48.000+01:00 -88.30607 -18.77722 -18.76880 -18.76289 -18.75880 -14.03549 -14.03172 -14.00834 -14.00231 -10.00938 -10.00400 -9.97690 -9.96243 -9.95933 -9.94821 -9.93871 -9.93558 -9.93171 -9.92931 -9.92264 -9.92182 -9.91025 -9.89802 -7.89600 -5.91563 -5.91473 -5.91310 -0.97694 -0.97279 -0.92482 -0.91329 -0.87828 -0.86539 -0.83247 -0.82498 -0.79142 -0.72485 -0.70287 -0.69944 -0.68283 -0.65134 -0.63639 -0.61743 -0.60137 -0.58197 -0.58028 -0.55690 -0.53381 -0.50210 -0.49628 -0.49251 -0.48714 -0.46269 -0.44926 -0.44559 -0.43786 -0.43115 -0.41793 -0.41196 -0.40702 -0.40282 -0.39705 -0.38719 -0.38549 -0.37851 -0.37351 -0.37029 -0.36469 -0.36269 -0.36120 -0.35506 -0.34192 -0.32567 -0.30425 -0.29645 -0.28398 -0.27599 -0.27012 -0.26742 -0.25061 -0.24674 -0.24461 -0.23699 -0.23356 -0.22851 -0.21967 -0.20852 -0.20218 -0.19672 -0.08925 -0.07469 -0.06367 -0.05378 -0.04303 -0.00931 0.01251 0.02368 0.04288 0.04704 0.05867 0.07985 0.08233 0.08646 0.08835 0.09031 0.09868 0.10528 0.10772 0.11593 0.12504 0.13871 0.14342 0.14786 0.15535 0.15858 0.15950 0.16647 0.16900 0.17376 0.17632 0.18222 0.18726 0.19051 0.19875 0.20652 0.21274 0.21815 0.22710 0.23782 0.24636 0.24884 0.25440 0.25958 0.26321 0.26874 0.27385 0.28058 0.28463 0.29205 0.29379 0.30300 0.30803 0.31799 0.32610 0.32631 0.33085 0.33342 0.33738 0.34458 0.35405 0.36118 0.36744 0.37213 0.37364 0.38038 0.38430 0.39218 0.40197 0.40302 0.41165 0.41889 0.42314 0.42430 0.43531 0.44362 0.44939 0.45686 0.46372 0.47445 0.48162 0.49341 0.50158 0.50990 0.51842 0.52911 0.55281 0.56971 0.57696 0.59008 0.59664 0.60751 0.61574 0.61918 0.63629 0.64807 0.65157 0.66371 0.67150 0.68326 0.70258 0.71672 0.73193 0.73704 0.75220 0.77270 0.77696 0.78270 0.80291 0.80505 0.81681 0.82755 0.84648 0.85768 0.87445 0.87622 0.88364 0.89594 0.90181 0.90640 0.92492 0.93472 0.93961 0.95552 0.97210 0.97927 1.00456 1.02296 1.02315 1.02651 1.04174 1.04959 1.06054 1.06566 1.08020 1.08994 1.10034 1.11318 1.12150 1.13808 1.15964 1.17989 1.19538 1.21023 1.22009 1.25361 1.31179 1.32756 1.33322 1.36554 1.38846 1.43729 1.45371 1.46735 1.48579 1.60861 1.70236 1.78976 5.06659 5.09746 5.14952 7.40062 22.26037 22.36012 22.45096 22.49639 22.51907 22.52310 22.54055 22.55929 22.60418 22.61310 22.63867 22.69131 22.72106 22.76093 31.46995 31.47278 31.54501 31.55626 41.44009 41.45986 41.52019 41.55349 191.64239 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 38 39 40 41 S O O O O N N N N 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 H H H 0.988457 -0.280575 -0.267635 -0.495332 -0.545486 -0.618757 -0.087430 -0.057688 -0.688335 -0.086803 0.259811 0.019211 -0.089359 -0.411812 0.247022 -0.147400 -0.224146 -0.413507 -0.391770 0.516019 -0.776475 -0.498947 -0.508947 0.356776 0.200095 0.276371 0.283070 0.283242 0.229743 0.230662 0.240331 0.230583 0.249482 0.314598 0.314554 0.200834 0.244313 0.234110 0.241761 0.229337 0.200023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N N N N C C C C C C C C C C C C C C 0.988457 -0.280575 -0.267635 -0.495332 -0.545486 -0.261982 -0.087430 -0.057688 -0.059183 -0.086803 0.259811 0.019211 0.110736 -0.135441 0.247022 0.135670 0.059095 -0.183765 -0.161108 0.516019 -0.056079 0.180310 0.162175 0.00000 -3.82510772e-01 2.16717784e+00 1.77625061e+00 2.95056551e+02 -1.57207658e+01 2.25218814e+02 -2.31030006e+01 -1.47977771e+01 1.80765709e+02 -0.0015 -0.0014 0.0012 0.1886 2.3777 8.1151 15.5703 23.4958 29.4106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3751 23.4917 29.3052 49.6429 62.3240 71.2296 76.3160 84.2091 91.6334 106.1187 130.7229 139.1026 150.9014 160.6669 176.2188 186.7448 201.1106 214.8284 228.5086 245.7715 261.0096 280.5811 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