Gaussian 09 GINC-KIMIK2070 CBGUSER 000209816 EM64L-G09RevD.01 11-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 304.2364999999998 0 1 AuxInfo=1/0/N:13,14,22,20,21,18,19,17,11,10,16,12,8,15,9,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,21.1/rA:38SO1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s6s9;s7s8;s2s6s11;s9;s9;s3s4s10;s5s7;s16;s17;s17;s18;s19;s20s21;s8;s10;s11;s13;s13;s13;s14;s14;s14;s7;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16026.inp" -scrdir="/scratch/" chk=000209816.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 000209816 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 32 16 16 16 16 14 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 (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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 21 22 8 9 12 15 33 15 16 8 10 12 11 16 32 11 23 10 13 14 15 24 12 25 26 27 28 29 30 31 17 18 19 20 34 21 35 22 36 22 37 38 1.8229 1.8678 1.1864 1.3774 0.995 1.2024 1.2157 1.4964 1.4683 1.4617 1.4459 1.4107 1.0202 1.5603 1.1055 1.5612 1.5124 1.5169 1.5292 1.1306 1.5733 1.124 1.103 1.0999 1.0998 1.0998 1.0985 1.1003 1.495 1.4014 1.4011 1.3977 1.0918 1.3975 1.0904 1.3988 1.0896 1.3994 1.0893 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 8 15 8 8 10 11 11 16 1 1 1 6 6 11 1 1 1 10 10 13 6 6 6 9 9 15 7 7 7 8 8 12 2 2 6 9 9 9 26 26 27 9 9 9 29 29 30 3 3 4 5 5 7 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 9 33 10 12 12 16 32 32 6 11 23 11 23 23 10 13 14 13 14 14 9 15 24 15 24 24 8 12 25 12 25 25 6 11 11 26 27 28 27 28 28 29 30 31 30 31 31 4 10 10 7 17 17 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 96.4409 113.0593 115.4917 93.0773 124.5552 120.3429 117.8432 121.6729 105.6436 115.2393 111.8654 89.2162 115.037 117.3646 105.0022 106.7904 107.3109 113.9019 110.6218 112.6262 109.8352 106.5212 109.3695 112.3071 110.4672 108.226 117.4917 114.4579 110.8363 86.5042 113.4862 112.1015 130.7755 139.2438 89.9723 112.885 112.068 111.7168 105.9347 107.3073 106.5072 112.0626 113.0576 111.5001 106.7435 106.2246 106.8274 120.5403 107.7263 131.7303 120.5636 125.4199 114.0048 118.5302 120.8914 120.5513 119.5648 119.9827 120.4507 119.5399 120.4068 120.049 120.0637 119.8483 120.087 120.0962 119.8855 120.018 120.1802 119.9166 119.9026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 9 9 9 8 8 8 33 33 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 16 16 16 32 32 32 11 11 32 32 1 1 1 6 6 6 23 23 23 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 6 6 9 9 24 24 7 7 8 8 25 25 5 5 7 7 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 9 9 9 15 15 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 11 23 10 13 14 4 10 1 11 23 1 11 23 9 15 24 9 15 24 2 11 2 11 8 12 25 8 12 25 5 17 5 17 7 12 25 7 12 25 7 12 25 6 15 24 6 15 24 6 15 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 3 4 3 4 2 6 2 6 2 6 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 7.2362 103.9148 -118.632 8.6028 129.8688 -109.1365 -2.6573 177.9105 -23.5342 -139.5751 100.3601 107.3789 -8.662 -128.7267 31.4121 -90.4502 152.8007 -82.2025 155.9351 39.1861 -172.3253 8.5888 -48.2451 132.6689 135.3054 -125.4193 2.5595 -40.451 58.8243 -173.1969 2.6181 -178.558 178.2088 -2.9673 16.9241 -98.9127 148.4775 123.8834 8.0465 -104.5633 -118.1154 126.0478 13.4379 -22.762 95.5812 -143.4901 -139.2421 -20.8989 100.0298 92.7051 -148.9517 -28.0229 -52.4666 67.0502 -173.5112 62.9673 -177.5159 -58.0772 -170.0142 -50.4974 68.9413 -56.246 64.4417 -175.1719 -170.2616 -49.5739 70.8124 60.9936 -178.3187 -57.9324 -130.1564 50.4989 109.5619 -69.7828 -12.6476 168.0077 54.1183 -126.942 172.8224 -8.2379 -73.2157 105.724 54.7296 -123.3871 -124.0277 57.8557 -178.8723 0.6435 -0.749 178.7668 178.5705 -0.6719 0.4919 -178.7505 0.466 -179.8817 -179.0475 0.6047 0.0483 -179.7311 179.2935 -0.4859 0.0685 179.8023 -179.583 0.1509 -0.3277 179.9384 179.4513 -0.2825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 12063 LenP2D= 37791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.00D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00343 0.00423 0.00506 0.00544 0.00645 0.00808 0.01275 0.01396 0.01595 0.01762 0.01987 0.02083 0.02091 0.02099 0.02102 0.02106 0.02110 0.02113 0.02154 0.02180 0.03344 0.03892 0.03995 0.04309 0.04372 0.04703 0.04814 0.05113 0.05431 0.05581 0.05650 0.05775 0.05812 0.06292 0.07082 0.07235 0.07761 0.08874 0.09563 0.11116 0.12374 0.14513 0.15550 0.15604 0.15826 0.15970 0.15999 0.16000 0.16003 0.16005 0.16011 0.16028 0.16038 0.16086 0.16182 0.16581 0.19030 0.20542 0.21410 0.21982 0.22007 0.22037 0.23072 0.23591 0.23956 0.24449 0.24773 0.25111 0.25218 0.25740 0.26523 0.28808 0.29057 0.29756 0.30546 0.30971 0.31043 0.31541 0.33070 0.33337 0.33585 0.33670 0.33698 0.33738 0.33833 0.34064 0.34462 0.34599 0.34664 0.34831 0.34876 0.34927 0.35747 0.38990 0.41683 0.42061 0.43889 0.44469 0.45052 0.45822 0.45937 0.46886 0.48581 0.49146 0.87665 1.00709 1.08398 RFO step: Lambda=-2.05154162D-08. 1 2 0.00087443 0.00000037 0.00000023 0.00000007 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 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 A71 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.62163 3.70553 2.34415 2.64221 1.88269 2.35663 2.39971 2.79800 2.75980 2.70283 2.71616 2.63678 1.93228 2.98071 2.07179 3.01787 2.91056 2.91729 2.88745 2.08453 2.99191 2.08663 2.08417 2.08597 2.08980 2.08534 2.08490 2.09286 2.84369 2.68046 2.68384 2.66403 2.06887 2.66830 2.07323 2.67430 2.06988 2.67258 2.07006 2.07048 1.62321 1.91650 2.05491 1.64493 2.25866 2.12497 2.04822 2.10999 1.82353 2.04027 1.89816 1.55056 2.03408 2.08183 1.82985 1.88310 1.89904 1.99241 1.90850 1.94535 1.87071 1.92126 1.90982 1.96845 1.89416 1.89864 2.06334 2.06581 1.88343 1.48200 1.98864 1.95898 2.30012 2.40399 1.57816 1.95109 1.92185 1.92111 1.88229 1.90106 1.88480 1.92807 1.95325 1.92070 1.88757 1.88603 1.88634 2.14753 1.92569 2.20990 2.11999 2.13536 2.02780 2.04658 2.15399 2.08237 2.10149 2.06142 2.12027 2.09803 2.11291 2.07150 2.09591 2.09219 2.09509 2.09718 2.09086 2.09510 2.09122 2.09701 2.09491 0.16540 1.84399 -2.01816 0.18252 2.31243 -1.85766 0.01008 -3.12029 -0.55319 -2.60438 1.54148 1.87838 -0.17281 -2.31013 0.72053 -1.42622 2.77127 -1.42123 2.71521 0.62951 -2.92877 0.17212 -0.63034 2.47055 2.41813 -2.11802 0.12989 -0.72407 1.02297 -3.01230 0.05505 -3.09424 -3.08592 0.04798 0.39866 -1.68822 2.63843 2.24303 0.15616 -1.80038 -1.94449 2.25182 0.29528 -0.49278 1.62450 -2.55374 -2.54972 -0.43244 1.67251 1.54091 -2.62500 -0.52005 -0.96402 1.12796 -3.07920 1.06219 -3.12902 -1.05299 -3.04797 -0.95600 1.12004 -0.96770 1.13661 -3.04887 -2.95700 -0.85270 1.24501 1.10676 -3.07212 -0.97441 -2.57413 0.57918 1.62073 -1.50913 -0.48165 2.67167 0.85027 -2.24620 2.93479 -0.16167 -1.36200 1.82472 0.33057 -2.78691 -2.80326 0.36245 -3.13833 -0.00129 -0.01982 3.11721 3.13185 0.03243 0.01485 -3.08457 0.00914 -3.13423 -3.12773 0.01208 0.00077 -3.13077 3.10118 -0.03036 0.00665 3.13867 -3.13316 -0.00114 -0.01159 3.13957 3.11993 -0.01210 0.00000 -0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00034 0.00037 0.00038 0.00012 0.00014 0.00011 0.00012 0.00014 0.00011 0.00010 0.00012 0.00009 0.00026 0.00013 0.00024 0.00012 0.00023 0.00011 0.00017 0.00010 0.00010 0.00002 0.00017 0.00010 0.00005 -0.00005 0.00005 -0.00005 0.00000 -0.00007 0.00009 0.00002 0.00004 0.00004 -0.00006 -0.00006 -0.00007 0.00000 0.00000 0.00007 0.00001 0.00003 0.00001 0.00003 0.00001 0.00005 -0.00005 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00008 0.00001 -0.00013 0.00000 0.00004 0.00001 0.00002 0.00007 -0.00006 0.00004 -0.00001 0.00003 0.00006 0.00000 -0.00011 0.00002 -0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00007 -0.00005 0.00000 -0.00005 0.00003 -0.00003 0.00000 0.00003 0.00007 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00007 -0.00005 0.00001 -0.00004 -0.00006 0.00005 0.00002 0.00002 -0.00009 -0.00007 0.00003 -0.00002 0.00009 0.00006 -0.00002 -0.00003 0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00009 -0.00008 0.00006 0.00006 -0.00012 0.00011 -0.00015 0.00004 -0.00003 0.00007 -0.00004 -0.00002 -0.00012 0.00014 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00024 -0.00022 -0.00019 0.00028 0.00027 0.00021 0.00006 -0.00003 0.00019 0.00012 0.00016 0.00008 0.00001 0.00005 0.00003 -0.00002 0.00002 0.00016 0.00011 0.00015 0.00019 0.00000 0.00006 -0.00013 0.00040 0.00027 0.00033 0.00038 0.00025 0.00031 0.00020 0.00007 0.00022 0.00008 -0.00015 -0.00004 -0.00011 -0.00012 -0.00001 -0.00008 -0.00019 -0.00008 -0.00015 -0.00023 -0.00025 -0.00018 -0.00023 -0.00025 -0.00018 -0.00022 -0.00024 -0.00017 0.00065 0.00070 0.00069 0.00064 0.00069 0.00068 0.00069 0.00074 0.00073 0.00020 0.00021 0.00019 0.00019 0.00020 0.00018 0.00017 0.00019 0.00017 0.00025 0.00016 0.00024 0.00014 0.00016 0.00007 -0.00008 0.00014 -0.00021 0.00000 -0.00012 0.00010 0.00056 0.00058 0.00070 0.00072 0.00007 -0.00003 0.00005 -0.00005 -0.00006 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 0.00007 0.00010 0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 3.62159 3.70546 2.34415 2.64209 1.88268 2.35667 2.39972 2.79802 2.75988 2.70278 2.71621 2.63676 1.93231 2.98077 2.07179 3.01776 2.91057 2.91727 2.88741 2.08455 2.99188 2.08662 2.08417 2.08597 2.08979 2.08534 2.08489 2.09285 2.84361 2.68043 2.68384 2.66405 2.06886 2.66828 2.07324 2.67428 2.06988 2.67259 2.07006 2.07048 1.62323 1.91656 2.05486 1.64493 2.25861 2.12500 2.04819 2.10999 1.82356 2.04034 1.89814 1.55054 2.03403 2.08181 1.82983 1.88311 1.89903 1.99241 1.90856 1.94531 1.87072 1.92122 1.90976 1.96850 1.89418 1.89866 2.06324 2.06573 1.88346 1.48198 1.98873 1.95904 2.30010 2.40396 1.57820 1.95113 1.92187 1.92109 1.88230 1.90102 1.88480 1.92807 1.95326 1.92072 1.88758 1.88602 1.88630 2.14753 1.92577 2.20982 2.12006 2.13542 2.02768 2.04669 2.15384 2.08241 2.10146 2.06149 2.12023 2.09801 2.11279 2.07163 2.09591 2.09217 2.09511 2.09717 2.09089 2.09508 2.09123 2.09702 2.09489 0.16516 1.84377 -2.01835 0.18279 2.31271 -1.85745 0.01014 -3.12032 -0.55300 -2.60426 1.54164 1.87847 -0.17280 -2.31008 0.72055 -1.42624 2.77129 -1.42107 2.71533 0.62967 -2.92858 0.17212 -0.63027 2.47043 2.41853 -2.11775 0.13022 -0.72368 1.02323 -3.01199 0.05526 -3.09417 -3.08570 0.04806 0.39851 -1.68826 2.63832 2.24291 0.15615 -1.80046 -1.94468 2.25174 0.29513 -0.49301 1.62425 -2.55391 -2.54995 -0.43269 1.67233 1.54068 -2.62524 -0.52022 -0.96336 1.12866 -3.07850 1.06283 -3.12834 -1.05231 -3.04728 -0.95526 1.12077 -0.96750 1.13682 -3.04868 -2.95682 -0.85250 1.24519 1.10694 -3.07193 -0.97424 -2.57388 0.57934 1.62097 -1.50899 -0.48148 2.67174 0.85019 -2.24606 2.93459 -0.16167 -1.36212 1.82482 0.33113 -2.78633 -2.80255 0.36317 -3.13826 -0.00132 -0.01977 3.11717 3.13179 0.03241 0.01480 -3.08458 0.00912 -3.13423 -3.12766 0.01218 0.00079 -3.13073 3.10116 -0.03036 0.00665 3.13868 -3.13319 -0.00116 -0.01159 3.13956 3.11991 -0.01212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.003969 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.468082e-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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 21 22 8 9 12 15 33 15 16 8 10 12 11 16 32 11 23 10 13 14 15 24 12 25 26 27 28 29 30 31 17 18 19 20 34 21 35 22 36 22 37 38 1.9165 1.9609 1.2405 1.3982 0.9963 1.2471 1.2699 1.4806 1.4604 1.4303 1.4373 1.3953 1.0225 1.5773 1.0963 1.597 1.5402 1.5438 1.528 1.1031 1.5832 1.1042 1.1029 1.1038 1.1059 1.1035 1.1033 1.1075 1.5048 1.4184 1.4202 1.4097 1.0948 1.412 1.0971 1.4152 1.0953 1.4143 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 8 15 8 8 10 11 11 16 1 1 1 6 6 11 1 1 1 10 10 13 6 6 6 9 9 15 7 7 7 8 8 12 2 2 6 9 9 9 26 26 27 9 9 9 29 29 30 3 3 4 5 5 7 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 9 33 10 12 12 16 32 32 6 11 23 11 23 23 10 13 14 13 14 14 9 15 24 15 24 24 8 12 25 12 25 25 6 11 11 26 27 28 27 28 28 29 30 31 30 31 31 4 10 10 7 17 17 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 93.0032 109.8072 117.7378 94.2478 129.4117 121.7519 117.3545 120.8937 104.4806 116.8988 108.7566 88.8407 116.544 119.2798 104.8426 107.8935 108.807 114.1568 109.3487 111.4606 107.1839 110.0801 109.4247 112.7839 108.5272 108.7843 118.2205 118.3619 107.9125 84.9121 113.9406 112.2413 131.787 137.7383 90.4221 111.7894 110.1139 110.0716 107.8472 108.9227 107.9912 110.4705 111.913 110.0481 108.1499 108.0615 108.0791 123.0446 110.3337 126.6182 121.4666 122.3473 116.1846 117.2602 123.4148 119.3108 120.4064 118.1106 121.4824 120.208 121.0609 118.6881 120.0866 119.8736 120.0397 120.1595 119.7976 120.0404 119.8182 120.15 120.0296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 9 8 8 8 33 33 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 16 16 16 32 32 32 11 11 32 32 1 1 1 6 6 6 23 23 23 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 6 6 9 9 24 24 7 7 8 8 25 25 5 5 7 7 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 9 9 9 15 15 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 11 23 10 13 14 4 10 1 11 23 1 11 23 9 15 24 9 15 24 2 11 2 11 8 12 25 8 12 25 5 17 5 17 7 12 25 7 12 25 7 12 25 6 15 24 6 15 24 6 15 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 3 4 3 4 2 6 2 6 2 6 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 9.4769 105.6529 -115.632 10.4574 132.4927 -106.4364 0.5774 -178.7794 -31.6955 -149.2201 88.3203 107.6235 -9.9011 -132.3607 41.2832 -81.7163 158.782 -81.4302 155.5703 36.0685 -167.8062 9.862 -36.1157 141.5524 138.5486 -121.3534 7.4424 -41.486 58.612 -172.5923 3.1542 -177.2867 -176.8099 2.7492 22.8413 -96.7279 151.1707 128.5162 8.947 -103.1543 -111.4111 129.0197 16.9184 -28.234 93.0771 -146.3182 -146.0879 -24.7769 95.8278 88.2874 -150.4016 -29.7969 -55.234 64.6271 -176.4249 60.859 -179.2799 -60.3319 -174.6356 -54.7745 64.1735 -55.4449 65.1228 -174.6874 -169.4239 -48.8561 71.3336 63.4129 -176.0193 -55.8296 -147.487 33.1847 92.8612 -86.4671 -27.5963 153.0754 48.7166 -128.6978 168.1513 -9.2631 -78.0369 104.5487 18.9401 -159.6781 -160.6148 20.767 -179.8129 -0.074 -1.1356 178.6033 179.442 1.8583 0.8507 -176.733 0.5239 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2364999999998 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4.655530 3.297553 4.336111 5.541262 6.762381 5.791931 7.962993 7.158483 8.138342 0.000000 3.740004 3.016439 2.448469 3.295121 6.773676 2.102655 4.996369 3.416673 2.210587 1.103086 4.063218 2.815494 3.164246 2.572550 2.153366 6.299973 7.350279 8.560237 7.440692 9.667381 8.695756 9.729825 4.083143 0.000000 3.915102 3.147864 6.285770 4.931406 2.331403 2.805642 2.064328 2.262902 4.820612 4.252265 1.104198 2.247079 6.177657 5.303869 5.022318 2.519063 4.008298 4.937567 4.821684 6.298459 6.209461 6.841992 2.578391 4.805230 0.000000 2.977332 5.987135 3.084197 2.944835 8.081588 3.937170 6.044452 3.978240 2.202198 2.914619 5.419162 5.174053 1.102893 3.516385 2.645097 7.382540 8.161479 9.565423 7.774737 10.487056 8.886868 10.186844 4.107850 3.654347 6.228460 0.000000 3.043143 6.114998 4.280753 4.531303 8.257404 4.575998 6.006000 4.591389 2.181746 3.583325 5.751412 5.477543 1.103846 2.755703 3.966505 7.341150 7.841470 9.244861 7.214837 9.989943 8.151064 9.503598 5.041893 4.079841 6.738087 1.783559 0.000000 3.845977 5.747268 2.806538 3.869519 8.698774 4.249520 6.548878 4.784556 2.182725 2.885410 5.961373 5.276620 1.105876 2.831211 2.995227 7.942283 8.678409 10.050126 8.283483 10.939146 9.345983 10.624302 5.217539 3.069580 6.871491 1.797328 1.787604 0.000000 2.983353 4.576636 5.212786 5.555932 6.945464 4.084677 4.641740 4.276626 2.189179 3.528103 4.747467 4.293440 2.830725 1.103514 4.739530 5.908247 6.236749 7.539554 5.645873 8.218261 6.529249 7.774611 5.178405 3.661639 5.848232 3.813969 2.587362 3.250280 0.000000 3.096869 2.829652 4.796040 5.119383 5.887122 2.942984 3.758210 3.528183 2.207192 2.731646 3.626814 2.779186 3.517826 1.103281 4.223824 5.028033 5.641661 6.859305 5.455252 7.739867 6.532871 7.598448 4.570547 2.617991 4.668527 4.379437 3.797160 3.819650 1.787030 0.000000 3.860637 4.176282 4.120491 5.131201 7.603986 3.839618 5.436841 4.610482 2.186766 2.892102 5.134921 4.158969 2.765259 1.107493 4.039282 6.758588 7.353752 8.604434 7.021856 9.427121 8.013726 9.163990 5.485548 2.531380 6.153098 3.808695 3.036028 2.595564 1.789441 1.789451 0.000000 2.780437 3.569563 6.740986 5.868825 3.242511 3.504485 1.022520 2.811396 3.920291 4.367039 2.112370 2.918832 5.247726 3.805987 5.604659 2.111299 2.627789 3.991965 2.594057 4.966570 3.934872 4.946194 3.686571 4.876332 2.978127 5.652460 5.347981 6.060359 3.824112 3.209051 4.850728 0.000000 5.413896 6.147505 0.996275 2.418249 9.170397 4.352868 7.575270 5.182625 4.142555 3.279460 6.423881 5.631294 3.807613 5.246415 1.972707 8.855960 10.010423 11.288631 10.042864 12.444169 11.329400 12.465675 5.127820 3.423324 6.901403 3.447751 4.851209 3.418849 6.088627 5.762435 5.059252 7.541130 0.000000 7.081923 6.231608 10.690753 9.528012 2.515587 7.102150 3.995366 6.414405 8.320901 8.363880 5.017405 6.029529 9.705203 8.117082 9.485022 2.649780 2.161926 1.094796 3.430987 2.190428 3.919586 3.449421 6.888975 8.733766 4.784475 10.006419 9.834042 10.493917 8.147644 7.266111 9.046076 4.495816 11.434770 0.000000 3.906932 5.573912 8.443408 7.454534 4.056821 5.440333 2.672157 4.493052 5.357801 6.158908 3.980610 4.974890 6.392050 5.163191 7.303125 2.832904 2.197391 3.452535 1.097107 3.923665 2.164413 3.433899 5.137285 6.735541 4.626554 6.760916 6.165517 7.310667 4.757489 4.770999 6.221566 2.057597 9.199930 4.345556 0.000000 8.592343 8.245314 12.632968 11.554666 4.922481 9.136641 5.849554 8.373927 9.894316 10.245874 7.119425 8.101509 11.167137 9.488845 11.455917 4.669847 3.445086 2.173792 3.922744 1.095334 3.441382 2.180470 8.902637 10.607238 7.093292 11.552398 11.072280 11.989218 9.255489 8.711467 10.416671 5.992590 13.418736 2.527137 5.018909 0.000000 6.203851 7.722879 10.757827 9.875146 5.834295 7.874670 5.004524 6.973596 7.536653 8.501895 6.393845 7.311966 8.412651 7.092547 9.686845 4.746998 3.446347 3.920492 2.175088 3.441555 1.095431 2.179734 7.590901 8.993983 6.952079 8.854666 7.961142 9.294979 6.441503 6.735695 8.050987 4.429286 11.533583 5.014812 2.483219 4.347772 0.000000 8.239255 8.848268 12.653929 11.693554 6.171905 9.442115 6.221781 8.589520 9.566966 10.295442 7.647144 8.608030 10.621447 9.060202 11.533276 5.435957 3.932772 3.440574 3.441798 2.181915 2.179799 1.095651 9.179380 10.707943 7.936974 11.064429 10.283330 11.474919 8.547450 8.487393 9.990793 5.962371 13.453665 4.358983 4.334349 2.513812 2.510992 0.000000 0.6147801 0.1243264 0.1149653 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 11931 LenP2D= 37265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.02D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1387.84986194993 -1387.66455721959 0.185304730333 -1388.13348834109 -0.468931121493 -1388.21667161659 -0.083183275503 -1388.31153157745 -0.094859960858 -1388.31547160332 -0.003940025871 -1388.31570991257 -0.000238309255 -1388.31581832899 -0.000108416421 -1388.31583042219 -0.000012093200 -1388.31604336268 -0.000212940490 -1388.31604589365 -0.000002530971 -1388.31604473627 0.000001157384 -1388.31604671575 -0.000001979482 -1388.31604677567 -0.000000059914 -1388.31604678043 -0.000000004766 -1388.31604678052 -0.000000000089 -1388.31604678057 -0.000000000049 -1388.31604678058 -0.000000000012 -1388.31604678 18 1.383793388777e+03 -7.165930571671e+03 2.440079022450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. -7.21297374e-01 2.03891412e+00 -1.70399573e-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 38 16 8 8 8 8 7 7 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 1 0.020847856 0.021931813 0.028302006 0.003697434 -0.014093640 -0.082682265 -0.018392084 0.002220529 -0.023374864 0.007178267 -0.016287227 0.070668779 0.016042305 -0.069154542 0.013962372 0.008081311 0.003314219 -0.009638666 0.004631531 -0.010386710 0.006764874 -0.006726206 -0.020922443 0.000715641 0.000204847 -0.002870544 -0.003345430 -0.012821129 -0.013798240 -0.008064736 0.009959522 -0.010906631 -0.004155987 -0.011745530 0.010896019 0.086682437 -0.015698480 0.012193300 0.008465293 0.002241366 0.009066498 -0.015719789 -0.003025324 0.015160501 -0.057592720 -0.023565568 0.060815335 -0.014120508 -0.007074529 -0.007779420 0.000406638 0.003026692 -0.007902178 -0.004580991 -0.006989598 0.003713987 0.004165308 0.006583341 -0.003446164 -0.007424265 0.001273477 0.009070954 0.005568471 0.008380431 0.008218618 -0.001140886 0.001317928 0.003591367 -0.003772445 0.004381944 0.000037767 0.016600387 0.002133530 0.013294616 -0.004232070 0.001286813 -0.002620643 -0.000902204 0.003915596 0.001994794 -0.001381499 -0.003010181 0.000212770 -0.004872867 0.001366652 0.001824755 0.003554350 0.001706120 -0.004424364 -0.000560852 -0.005062961 0.000451504 -0.002601000 0.001028780 0.002605009 -0.000157580 0.002350595 0.000226102 0.003248151 -0.000843550 -0.002034240 -0.000507929 -0.002844738 0.000421117 0.002663415 0.002699223 -0.000620228 -0.002865126 0.000486771 0.003462566 0.002445029 0.002977549 0.002523071 -0.000518473 0.086682437 0.018657791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1388.34567115617 -1388.34568917846 -0.000018022287 -1388.34568888242 0.000000296043 -1388.34568927536 -0.000000392941 -1388.34568931371 -0.000000038354 -1388.34568932013 -0.000000006416 -1388.34568932030 -0.000000000175 -1388.34568932031 -0.000000000006 -1388.34568932026 0.000000000049 -1388.34568932 9 1.382619834264e+03 -7.101083443651e+03 2.408366689676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097886 -18.837186 -18.793282 -18.774268 -18.739641 -14.057745 -14.039410 -10.063970 -10.023841 -10.009880 -9.990452 -9.985363 -9.984577 -9.969734 -9.929775 -9.924910 -9.920768 -9.920356 -9.917235 -9.915044 -9.913141 -9.912284 -7.698574 -5.721604 -5.717661 -5.707747 -1.043600 -0.985667 -0.964565 -0.954386 -0.922548 -0.857536 -0.790580 -0.785140 -0.736690 -0.702205 -0.687552 -0.681312 -0.660920 -0.646840 -0.604968 -0.586200 -0.574271 -0.557753 -0.544509 -0.534759 -0.508963 -0.495794 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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 38 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 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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|38 H 1S|2S 0.74108 1.22729 0.97858 1.00757 1.07215 0.88453 1.79900 1.79105 1.80419 0.21145 0.21254 0.21038 0.69851 0.59829 0.76868 0.65568 0.42387 0.75180 1.13254 0.85912 0.98160 0.84400 1.28308 1.03078 1.05912 0.41897 0.36009 0.19651 1.13237 0.85935 0.95459 0.89358 0.99276 1.24600 1.20467 0.20845 0.49214 0.42987 1.13255 0.85912 0.98005 0.85042 1.30445 1.02055 1.04692 0.44464 0.32857 0.23245 1.13252 0.85919 0.97260 0.86419 1.30848 1.03406 1.03338 0.46257 0.21991 0.38709 1.15941 0.83072 0.84046 0.71823 0.97651 1.11087 0.94181 0.09113 0.34777 0.06276 1.15913 0.83114 0.82328 0.71707 0.95049 0.99092 1.18188 0.08820 0.16155 0.48647 1.17450 0.81400 0.72761 0.74776 0.82554 0.81715 0.89816 0.10027 0.17566 0.18889 1.17461 0.81392 0.72135 0.66403 0.79228 0.84919 0.83646 0.12751 0.06216 0.07520 1.17433 0.81399 0.73489 0.61325 0.82592 0.83029 0.95360 0.01098 0.03850 0.18375 1.17432 0.81406 0.73289 0.60125 0.83387 0.93628 0.83519 0.00989 0.12425 0.07671 1.17467 0.81391 0.79645 0.29309 0.84457 0.72634 0.87343 0.14324 0.17162 0.05928 1.17423 0.81428 0.72356 0.70410 0.89086 0.90509 0.91944 0.15154 0.17818 0.21098 1.17426 0.81424 0.72522 0.69495 0.92467 0.91523 0.86733 0.23202 0.20135 0.12479 1.17467 0.81382 0.81012 0.24020 0.83398 0.74582 0.84316 0.09112 0.16393 0.10693 1.17453 0.81401 0.79232 0.24067 0.87936 0.87568 0.73496 0.07599 0.05174 0.17514 1.17436 0.81390 0.75260 0.47987 0.90293 0.90065 0.80181 -0.07912 -0.17843 0.17659 1.17441 0.81401 0.75591 0.56410 0.90010 0.95103 0.75304 0.03951 0.18000 0.21338 1.17439 0.81403 0.75104 0.56295 0.92615 0.90368 0.78065 0.16781 0.04401 0.23170 1.17442 0.81415 0.75608 0.52716 0.92993 0.90658 0.76876 0.12927 -0.01512 0.23172 1.17441 0.81414 0.75560 0.52235 0.90233 0.92896 0.77346 -0.01981 0.16141 0.22548 1.17444 0.81416 0.75893 0.52498 0.92244 0.91414 0.75881 0.10457 0.04201 0.21072 0.51131 0.15690 0.50533 0.19155 0.50186 0.18642 0.50912 0.24027 0.50845 0.25843 0.50684 0.26151 0.50844 0.25733 0.50998 0.22952 0.50806 0.26990 0.48923 0.19077 0.47049 0.14238 0.50973 0.21501 0.51668 0.26331 0.51524 0.25085 0.51556 0.25406 0.51531 0.25135 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 S O O O O N N 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 H 0.163353 -0.165806 -0.413787 -0.199711 -0.273999 -0.079669 -0.390135 -0.469532 -0.116702 -0.179490 -0.138712 0.103398 -0.672260 -0.674064 0.176247 0.185596 0.254843 -0.345499 -0.356422 -0.222928 -0.238318 -0.225206 0.331792 0.303120 0.311721 0.250618 0.233122 0.231647 0.234233 0.260498 0.222041 0.320008 0.387129 0.275252 0.220005 0.233904 0.230376 0.233337 0.00000 -9.78396785e-01 2.15115355e+00 3.71473852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4868 5.4677 0.9442 6.0804 -102.1432 -136.5505 -149.9731 3.7102 -3.3645 -2.2118 27.4124 -6.9949 -20.4175 3.7102 -3.3645 -2.2118 0.4140 1.1730 -42.7017 11.0211 33.7357 -23.6369 26.6580 -4.5924 -13.1156 7.5648 -7681.5115 -1581.9632 -918.6887 178.4515 -47.4872 77.1606 -69.7707 355.4368 -116.2872 -1832.3484 -1900.1762 -428.1158 40.8060 119.4939 -55.9264 0 -1388.3456893 3.702E-9 1.265E-5 20.3804614,-5.2005601,-15.1799014,2.7584121,-2.5014499,-1.644432 C01 [X(C15H16N2O4S1)] -0.9783968 2.1511535 0.3714739 @ -0.000015284 -0.000000901 -0.000005378 0.000004151 0.000005290 0.000006779 0.000042453 -0.000025612 0.000025778 0.000012145 -0.000016879 0.000013198 0.000006938 -0.000006422 -0.000007891 0.000026714 -0.000010286 -0.000018238 0.000023450 0.000013171 -0.000000256 -0.000004554 0.000015721 -0.000002705 0.000001416 -0.000012706 -0.000009080 0.000005281 0.000008369 0.000025261 -0.000005765 -0.000028931 -0.000006860 -0.000020364 -0.000002625 0.000022170 0.000003374 0.000002428 -0.000009943 -0.000001444 -0.000002636 0.000012294 -0.000052255 0.000036062 -0.000044574 0.000009010 0.000012272 0.000020288 -0.000009501 -0.000009331 -0.000008124 -0.000006954 0.000000442 -0.000004317 0.000006305 0.000019714 0.000001520 0.000004616 0.000013211 0.000005152 -0.000012969 -0.000003649 0.000000712 0.000004247 -0.000006063 -0.000003428 -0.000001377 -0.000002139 -0.000002698 -0.000003476 -0.000003625 -0.000007677 0.000006991 0.000003701 -0.000000531 -0.000003316 -0.000000288 0.000004713 -0.000003264 0.000001120 -0.000002457 -0.000001056 -0.000009450 0.000005943 -0.000000529 -0.000001159 -0.000001002 -0.000002674 -0.000001245 -0.000002599 0.000001165 -0.000001949 -0.000000456 -0.000002740 0.000010731 -0.000003325 -0.000000898 -0.000001235 -0.000004744 0.000005224 0.000003398 0.000002375 -0.000011881 -0.000010488 0.000000253 -0.000000946 0.000002206 -0.000000960 0.000000666 0.000003336 0.000000001 -0.000002899 0.000006445 0.000000805 304.2364999999998 AuxInfo=1/0/N:13,14,22,20,21,18,19,17,11,10,16,12,8,15,9,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,21.1/rA:38SO1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s6s9;s7s8;s2s6s11;s9;s9;s3s4s10;s5s7;s16;s17;s17;s18;s19;s20s21;s8;s10;s11;s13;s13;s13;s14;s14;s14;s7;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000209816 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2364999999998 0 1 AuxInfo=1/0/N:13,14,22,20,21,18,19,17,11,10,16,12,8,15,9,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,21.1/rA:38SO1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s6s9;s7s8;s2s6s11;s9;s9;s3s4s10;s5s7;s16;s17;s17;s18;s19;s20s21;s8;s10;s11;s13;s13;s13;s14;s14;s14;s7;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16866.inp" -scrdir="/scratch/" chk=000209816-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 000209816 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 32 16 16 16 16 14 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 (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| 0.000432 0.000082 0.083171 0.027958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.970154e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.7512841571 260 604 260 84 84 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 38 38 38 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 0 304.2364999999998 AuxInfo=1/0/N:13,14,22,20,21,18,19,17,11,10,16,12,8,15,9,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,21.1/rA:38SO1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s6s9;s7s8;s2s6s11;s9;s9;s3s4s10;s5s7;s16;s17;s17;s18;s19;s20s21;s8;s10;s11;s13;s13;s13;s14;s14;s14;s7;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.380079 0.000000 4.757244 5.272554 0.000000 3.777206 5.191280 2.326321 0.000000 5.327552 4.507961 8.502672 7.181819 0.000000 2.698942 2.439059 3.599964 2.876828 4.921913 0.000000 3.208589 3.322912 6.818565 5.755035 2.325801 3.330177 0.000000 1.916483 3.362459 4.561334 3.183809 4.214598 1.480636 2.588047 0.000000 1.960883 3.994139 3.317891 3.367766 6.531407 2.461974 4.366766 2.812784 0.000000 2.828392 3.252831 2.403002 2.482558 6.300778 1.460425 4.470120 2.517530 1.596989 0.000000 2.982633 2.636748 5.718603 4.570258 2.818726 2.141434 1.437331 1.577326 3.842911 3.491509 0.000000 3.368663 1.240470 4.816359 4.281922 4.010058 1.430278 2.595121 2.133470 3.333729 2.613592 1.583250 0.000000 2.841330 5.480543 3.199551 3.540520 7.923535 3.774263 5.754839 4.003073 1.540201 2.633585 5.251134 4.825753 0.000000 2.860079 3.750124 4.317344 4.796248 6.670525 3.224601 4.436669 3.732210 1.543763 2.562658 4.239804 3.507487 2.548577 0.000000 3.620161 4.527109 1.398200 1.247077 7.247289 2.449457 5.609127 3.222744 2.602886 1.527974 4.477268 3.812915 2.882938 3.868529 0.000000 4.495523 4.231220 8.127233 6.936784 1.269874 4.569943 1.395322 3.784573 5.760813 5.807737 2.474599 3.690131 7.131555 5.772931 6.891061 0.000000 5.195613 5.340692 9.247554 8.137418 2.433500 5.790725 2.462607 4.955237 6.543459 6.879071 3.813512 4.922282 7.830614 6.348785 8.043180 1.504814 0.000000 6.602927 6.264429 10.523007 9.402458 2.865855 6.996980 3.716231 6.227236 7.906902 8.153686 4.952537 6.000563 9.226793 7.642092 9.322899 2.496349 1.418438 0.000000 4.865344 5.869254 9.270415 8.252491 3.706872 6.067161 2.936427 5.162701 6.269303 6.927675 4.356343 5.393112 7.395387 5.993747 8.110998 2.575922 1.420226 2.449774 0.000000 7.531967 7.451373 11.659081 10.590669 4.267791 8.207056 4.896705 7.409205 8.856604 9.272103 6.224322 7.234296 10.102386 8.474965 10.482026 3.805217 2.454280 1.409744 2.827412 0.000000 6.068949 7.126457 10.545817 9.586579 4.872720 7.433294 4.336882 6.542030 7.434957 8.218277 5.763457 6.742391 8.466026 7.029449 9.423445 3.858744 2.455353 2.825162 1.412005 2.448125 0.000000 7.306794 7.831065 11.672123 10.676500 5.100916 8.399674 5.148697 7.547175 8.651970 9.303175 6.567502 7.556573 9.765732 8.206721 10.529961 4.340451 2.837121 2.447524 2.449587 1.415179 1.414266 0.000000 2.495217 4.263280 4.695471 2.835236 4.570736 2.201159 3.347325 1.096345 3.506588 3.095560 2.319793 3.032082 4.413428 4.655530 3.297553 4.336111 5.541262 6.762381 5.791931 7.962993 7.158483 8.138341 0.000000 3.740004 3.016439 2.448468 3.295121 6.773676 2.102655 4.996369 3.416673 2.210587 1.103086 4.063218 2.815494 3.164245 2.572550 2.153365 6.299974 7.350280 8.560237 7.440692 9.667381 8.695756 9.729825 4.083144 0.000000 3.915102 3.147864 6.285771 4.931406 2.331403 2.805642 2.064328 2.262901 4.820613 4.252266 1.104199 2.247080 6.177657 5.303869 5.022318 2.519063 4.008298 4.937567 4.821684 6.298460 6.209461 6.841991 2.578390 4.805230 0.000000 2.977332 5.987135 3.084197 2.944835 8.081587 3.937170 6.044452 3.978241 2.202198 2.914619 5.419163 5.174053 1.102894 3.516386 2.645097 7.382540 8.161479 9.565423 7.774737 10.487056 8.886868 10.186844 4.107850 3.654347 6.228460 0.000000 3.043143 6.114998 4.280753 4.531303 8.257404 4.575997 6.006000 4.591390 2.181745 3.583325 5.751412 5.477543 1.103846 2.755703 3.966504 7.341150 7.841470 9.244862 7.214837 9.989943 8.151064 9.503598 5.041893 4.079841 6.738087 1.783559 0.000000 3.845977 5.747269 2.806538 3.869519 8.698774 4.249521 6.548878 4.784557 2.182725 2.885410 5.961373 5.276620 1.105876 2.831212 2.995227 7.942284 8.678410 10.050127 8.283484 10.939146 9.345983 10.624303 5.217539 3.069580 6.871491 1.797328 1.787604 0.000000 2.983353 4.576637 5.212787 5.555932 6.945464 4.084677 4.641740 4.276626 2.189179 3.528104 4.747468 4.293440 2.830726 1.103514 4.739529 5.908248 6.236749 7.539555 5.645874 8.218261 6.529249 7.774610 5.178406 3.661639 5.848233 3.813970 2.587362 3.250281 0.000000 3.096869 2.829652 4.796040 5.119383 5.887121 2.942983 3.758209 3.528182 2.207192 2.731646 3.626814 2.779186 3.517826 1.103281 4.223823 5.028033 5.641661 6.859306 5.455252 7.739867 6.532871 7.598448 4.570546 2.617990 4.668527 4.379437 3.797160 3.819650 1.787030 0.000000 3.860637 4.176282 4.120491 5.131201 7.603986 3.839618 5.436841 4.610482 2.186767 2.892102 5.134921 4.158969 2.765260 1.107493 4.039282 6.758588 7.353752 8.604434 7.021856 9.427122 8.013726 9.163990 5.485548 2.531379 6.153099 3.808696 3.036028 2.595565 1.789441 1.789451 0.000000 2.780438 3.569563 6.740987 5.868825 3.242511 3.504485 1.022519 2.811395 3.920291 4.367039 2.112370 2.918832 5.247726 3.805987 5.604659 2.111298 2.627788 3.991965 2.594057 4.966570 3.934872 4.946193 3.686571 4.876333 2.978127 5.652460 5.347982 6.060360 3.824112 3.209051 4.850728 0.000000 5.413896 6.147505 0.996274 2.418249 9.170397 4.352868 7.575269 5.182626 4.142555 3.279459 6.423881 5.631294 3.807613 5.246415 1.972708 8.855960 10.010423 11.288632 10.042864 12.444169 11.329400 12.465674 5.127820 3.423324 6.901403 3.447751 4.851208 3.418848 6.088626 5.762435 5.059252 7.541130 0.000000 7.081923 6.231608 10.690753 9.528013 2.515588 7.102150 3.995366 6.414405 8.320901 8.363880 5.017405 6.029529 9.705202 8.117082 9.485021 2.649780 2.161926 1.094796 3.430987 2.190429 3.919586 3.449420 6.888975 8.733767 4.784475 10.006419 9.834043 10.493918 8.147644 7.266111 9.046076 4.495816 11.434770 0.000000 3.906933 5.573912 8.443409 7.454534 4.056821 5.440333 2.672158 4.493052 5.357801 6.158908 3.980610 4.974890 6.392050 5.163192 7.303124 2.832904 2.197390 3.452535 1.097107 3.923664 2.164413 3.433898 5.137285 6.735541 4.626554 6.760917 6.165517 7.310668 4.757489 4.771000 6.221567 2.057597 9.199931 4.345556 0.000000 8.592343 8.245314 12.632968 11.554666 4.922481 9.136641 5.849554 8.373926 9.894316 10.245874 7.119424 8.101509 11.167136 9.488845 11.455916 4.669847 3.445086 2.173792 3.922744 1.095334 3.441382 2.180470 8.902637 10.607238 7.093292 11.552398 11.072280 11.989219 9.255489 8.711467 10.416672 5.992589 13.418736 2.527137 5.018908 0.000000 6.203850 7.722879 10.757826 9.875145 5.834295 7.874669 5.004524 6.973595 7.536652 8.501895 6.393844 7.311965 8.412651 7.092547 9.686844 4.746998 3.446347 3.920492 2.175087 3.441555 1.095431 2.179734 7.590900 8.993983 6.952079 8.854666 7.961142 9.294980 6.441503 6.735695 8.050987 4.429286 11.533582 5.014812 2.483219 4.347772 0.000000 8.239255 8.848267 12.653928 11.693554 6.171905 9.442115 6.221781 8.589520 9.566965 10.295442 7.647143 8.608029 10.621447 9.060202 11.533275 5.435957 3.932772 3.440575 3.441797 2.181915 2.179799 1.095651 9.179380 10.707943 7.936974 11.064429 10.283330 11.474919 8.547450 8.487393 9.990793 5.962371 13.453665 4.358983 4.334349 2.513812 2.510991 0.000000 C15H16N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:13,14,22,20,21,18,19,17,11,10,16,12,8,15,9,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,21.1/rA:38SO1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s6s9;s7s8;s2s6s11;s9;s9;s3s4s10;s5s7;s16;s17;s17;s18;s19;s20s21;s8;s10;s11;s13;s13;s13;s14;s14;s14;s7;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6147802 0.1243265 0.1149653 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= 14196 NPrTT= 72140 LenC2= 11931 LenP2D= 37265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.02D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1387.87171437873 -1387.03597815371 0.835736225019 -1387.77452732224 -0.738549168530 -1388.17549435967 -0.400967037428 -1388.29928756791 -0.123793208244 -1388.33611654451 -0.036828976594 -1388.34422858377 -0.008112039262 -1388.34546375751 -0.001235173741 -1388.34561988397 -0.000156126464 -1388.34564043598 -0.000020552002 -1388.34564199166 -0.000001555687 -1388.34567039846 -0.000028406801 -1388.34567158661 -0.000001188142 -1388.34567101832 0.000000568286 -1388.34567337086 -0.000002352541 -1388.34567358289 -0.000000212029 -1388.34567359137 -0.000000008481 -1388.34567359156 -0.000000000191 -1388.34567359170 -0.000000000136 -1388.34567359172 -0.000000000023 -1388.34567359 20 1.382619831428e+03 -7.101083630473e+03 2.408366841296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 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= 740000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.13D+02 9.01D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.45D+02 2.37D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 5.66D-01 1.01D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.85D-04 1.20D-03. 92 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 5.29D-08 2.22D-05. 14 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 6.20D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.51D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 565 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.207 2.921 192.261 -1.073 1.464 139.791 432.958 14.427 395.887 4.582 1.705 289.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4756.900S 2017-11-11T19:33:53.000+01:00 -88.09789 -18.83719 -18.79327 -18.77427 -18.73964 -14.05776 -14.03939 -10.06397 -10.02385 -10.00987 -9.99046 -9.98536 -9.98457 -9.96973 -9.92977 -9.92491 -9.92077 -9.92035 -9.91724 -9.91504 -9.91314 -9.91228 -7.69858 -5.72161 -5.71767 -5.70776 -1.04360 -0.98567 -0.96456 -0.95438 -0.92255 -0.85753 -0.79058 -0.78514 -0.73669 -0.70220 -0.68755 -0.68131 -0.66092 -0.64684 -0.60497 -0.58620 -0.57427 -0.55775 -0.54451 -0.53476 -0.50896 -0.49580 -0.48614 -0.46682 -0.44868 -0.44042 -0.43761 -0.43166 -0.42808 -0.41400 -0.40950 -0.40263 -0.39377 -0.39075 -0.38560 -0.38269 -0.37606 -0.36642 -0.36157 -0.35750 -0.35523 -0.34972 -0.34544 -0.32965 -0.32710 -0.32430 -0.32242 -0.31093 -0.30243 -0.29869 -0.26133 -0.25473 -0.24028 -0.23810 -0.23677 -0.22543 -0.21352 -0.21032 -0.08218 -0.07954 -0.06208 -0.04977 -0.03966 -0.01159 0.00338 0.01517 0.05331 0.06538 0.06707 0.08336 0.09238 0.09437 0.09682 0.10040 0.10578 0.10857 0.11451 0.12220 0.12349 0.13223 0.13758 0.14242 0.14637 0.15596 0.16033 0.16255 0.17127 0.17716 0.18578 0.19356 0.19808 0.20439 0.21183 0.21634 0.22217 0.22770 0.24069 0.24449 0.25068 0.25218 0.25891 0.26083 0.27265 0.27622 0.27746 0.27994 0.28802 0.30173 0.31362 0.32446 0.32535 0.32993 0.33966 0.34163 0.34564 0.35981 0.36179 0.36606 0.36923 0.37511 0.37835 0.38671 0.39062 0.39699 0.40018 0.40980 0.41303 0.42201 0.42677 0.43343 0.43763 0.44260 0.45273 0.46278 0.46875 0.47713 0.48504 0.48784 0.50103 0.51824 0.52569 0.53915 0.54291 0.55512 0.57131 0.58181 0.59565 0.59959 0.60268 0.61599 0.61880 0.65310 0.65886 0.66771 0.67697 0.68710 0.69793 0.70784 0.72827 0.73391 0.75083 0.76195 0.78609 0.80327 0.81151 0.82446 0.83662 0.84968 0.87507 0.88477 0.89656 0.90761 0.91363 0.91775 0.92546 0.94611 0.95976 0.97203 0.97896 0.98994 1.00731 1.01985 1.02824 1.05014 1.06050 1.07038 1.09661 1.11170 1.11722 1.13173 1.14291 1.14924 1.16046 1.17587 1.19304 1.20474 1.23460 1.26041 1.27943 1.30824 1.38267 1.47241 1.50063 1.55802 1.62441 1.69028 1.70597 1.71736 5.15153 5.17401 5.25188 7.44926 22.28068 22.35997 22.43416 22.48808 22.49684 22.51314 22.54336 22.57974 22.58268 22.61063 22.63031 22.64265 22.65329 22.66831 22.76419 31.48939 31.50006 41.44560 41.51646 41.53112 41.55653 191.69238 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 S O O O O N N 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 H 0.163481 -0.165741 -0.413788 -0.199737 -0.274033 -0.079571 -0.390156 -0.469450 -0.116893 -0.179558 -0.138664 0.103197 -0.672267 -0.673895 0.176309 0.185604 0.254936 -0.345600 -0.356346 -0.222924 -0.238336 -0.225221 0.331733 0.303148 0.311686 0.250618 0.233113 0.231639 0.234215 0.260492 0.222010 0.320000 0.387122 0.275302 0.219968 0.233885 0.230375 0.233347 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 O O N N C C C C C C C C C C C C C C C 0.163481 -0.165741 -0.026666 -0.199737 -0.274033 -0.079571 -0.070156 -0.137716 -0.116893 0.123590 0.173022 0.103197 0.043102 0.042822 0.176309 0.185604 0.254936 -0.070298 -0.136378 0.010961 -0.007961 0.008126 0.00000 1.00343911e+00 2.16877058e+00 1.12999218e-01 2.81206655e+02 2.92133323e+00 1.92260506e+02 -1.07323863e+00 1.46362359e+00 1.39791034e+02 -7.1713 -4.9856 -0.0013 0.0013 0.0019 6.7503 23.3259 27.9401 34.2067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8918 27.8648 34.1446 52.2493 63.0794 69.1852 93.0890 107.6655 134.4484 151.1111 159.9055 207.6032 215.2334 246.1646 254.7855 272.1648 274.3830 290.8857 306.8838 335.4224 351.6163 379.9584 400.7332 406.6609 430.8752 472.2554 476.2942 490.5343 526.4249 556.3478 581.6951 611.8721 615.5132 617.7867 638.1370 660.9270 685.0994 688.8452 702.0613 719.6897 762.4586 793.5328 813.3438 848.7509 856.2000 865.1751 897.5708 931.5078 937.0340 942.8517 949.1017 981.8203 985.5979 989.5692 1007.0951 1010.9156 1024.4749 1034.5164 1068.9181 1076.2256 1092.0097 1115.3242 1159.7741 1173.3305 1174.2606 1184.2884 1192.5495 1197.8298 1206.8421 1230.2859 1242.5880 1253.0902 1267.6698 1280.2804 1320.0603 1323.6941 1357.4160 1385.8135 1386.6166 1403.6153 1433.7742 1456.4648 1464.8485 1468.7572 1474.5811 1483.9602 1492.5498 1574.5546 1607.5869 1611.8070 1667.8105 1727.8977 2979.2356 2987.8609 3049.8308 3066.3818 3074.9274 3084.7968 3098.3112 3101.6584 3116.7785 3126.4283 3132.5806 3146.1513 3159.0950 3170.7380 3507.1148 3526.3951 4.4812 6.7797 5.2191 6.6591 10.0961 6.3568 6.9090 8.3078 5.7853 5.6863 5.5335 4.9352 5.4309 1.2539 2.3619 2.4675 5.9843 1.4910 3.3924 3.7859 5.7578 3.9155 3.0846 4.5424 5.1146 6.8650 4.4807 4.1674 3.7771 3.3409 3.3916 2.7523 3.0795 1.7003 2.6602 5.5865 4.6566 3.2495 1.5912 5.3836 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