Gaussian 09 GINC-KIMIK2021 CBGUSER 000219064 EM64L-G09RevD.01 28-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 404.46809999999977 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,16,17,14,15,10,11,12,13,18,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40SSSSO1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s3s6;s4s7;s1s8s10;s2s9s11;s1;s2;s8s14;s9s15;s5s6s7;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s10;s11;s6;s7;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27760.inp" -scrdir="/scratch/" chk=000219064.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219064 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 32 32 32 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R43 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 12 14 13 15 10 39 11 40 18 10 18 29 11 18 30 12 16 13 17 12 27 13 28 16 19 17 20 21 22 23 31 24 32 25 33 26 34 25 35 26 36 37 38 1.7887 1.7436 1.7956 1.7433 1.8379 1.3539 1.8439 1.3527 1.2221 1.463 1.4084 1.0187 1.4697 1.4244 1.0284 1.308 1.4206 1.3062 1.4206 1.4911 1.1353 1.4909 1.132 1.4223 1.3925 1.4222 1.3922 1.4054 1.4051 1.3945 1.089 1.3949 1.0888 1.3914 1.0894 1.3917 1.0895 1.4099 1.0901 1.4095 1.09 1.0906 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 10 11 10 10 18 11 11 18 12 13 3 3 3 6 6 12 4 4 4 7 7 13 1 1 8 2 2 9 1 1 16 2 2 17 8 8 14 9 9 15 5 5 6 14 14 23 15 15 24 16 16 25 17 17 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 15 39 40 18 29 29 18 30 30 16 17 6 12 27 12 27 27 7 13 28 13 28 28 8 10 10 9 11 11 16 19 19 17 20 20 14 21 21 15 22 22 6 7 7 23 31 31 24 32 32 25 33 33 26 34 34 25 35 35 26 36 36 23 37 37 24 38 38 90.0502 90.0154 99.5806 97.779 119.278 117.5314 122.5841 117.1209 114.6032 119.4844 111.6921 111.8528 108.6347 107.8969 106.3205 111.5312 109.8342 112.4025 105.7097 104.8885 110.2447 114.1705 109.8246 111.6892 114.3184 119.6777 126.0017 114.1107 119.2489 126.6349 109.2624 129.312 121.4255 109.2922 129.2787 121.4291 114.6759 125.1547 120.1693 114.7274 125.0952 120.1774 122.2737 122.3317 115.3057 117.853 121.1493 120.9977 117.8464 121.1606 120.993 118.0712 120.0654 121.8633 118.0718 120.0385 121.8897 121.1689 119.6858 119.1453 121.1738 119.6668 119.1595 121.312 119.6391 119.0489 121.3015 119.6257 119.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 15 15 13 13 39 39 39 40 40 40 18 18 18 29 29 29 10 10 29 29 18 18 18 30 30 30 11 11 30 30 16 16 12 12 17 17 13 13 3 3 6 6 27 27 4 4 7 7 28 28 1 1 19 19 1 1 16 16 2 2 20 20 2 2 17 17 8 8 14 14 9 9 15 15 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 34 19 19 35 35 20 20 36 36 1 1 1 1 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 14 14 13 13 15 15 10 10 10 11 11 11 10 10 10 10 10 10 18 18 18 18 11 11 11 11 11 11 18 18 18 18 12 12 16 16 13 13 17 17 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 10 16 19 9 11 17 20 6 12 27 7 13 28 3 12 27 3 12 27 5 7 5 7 4 13 28 4 13 28 5 6 5 6 1 10 14 21 2 11 15 22 1 8 1 8 1 8 2 9 2 9 2 9 8 21 8 21 23 31 23 31 9 22 9 22 24 32 24 32 25 33 25 33 26 34 26 34 25 35 25 35 26 36 26 36 23 37 23 37 24 38 24 38 21 37 21 37 22 38 22 38 -0.2595 -179.7504 0.2522 -179.7784 -0.3678 -179.5719 0.2333 -179.7871 77.8408 -43.2171 -164.0051 -53.1277 -174.1183 65.5077 121.5634 -119.6414 5.6579 -67.1308 51.6644 176.9637 -2.3778 174.2662 -173.2242 3.4198 140.1386 -105.1031 21.2243 -72.4308 42.3275 168.6549 -15.9422 167.4159 -161.7294 21.6287 0.1788 179.632 0.0252 179.91 0.3799 179.5146 -0.1953 179.7877 -124.8056 55.7679 115.9602 -63.4663 -7.8998 172.6737 -95.6478 85.2575 149.1122 -29.9826 23.7633 -155.3314 -0.2153 179.8936 179.8125 -0.0786 -179.8959 0.1048 0.0702 -179.9291 -0.0813 179.9348 179.9372 -0.0467 -179.9284 0.0378 0.0491 -179.9847 -179.8407 0.1214 0.0383 -179.9996 -179.9564 -0.0219 0.0258 179.9602 -0.0247 179.9909 179.9745 -0.0099 -0.0327 179.9555 -179.999 -0.0107 0.0063 179.9777 -179.955 0.0164 -0.0099 179.9872 -179.9431 0.054 -0.0135 -179.985 179.971 -0.0006 0.0138 -179.9833 -179.9745 0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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 40 40 40 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= 20100 NPrTT= 99374 LenC2= 14274 LenP2D= 41895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.86D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00414 0.00545 0.00723 0.00767 0.00901 0.00952 0.01075 0.01230 0.01299 0.01382 0.01505 0.01676 0.01790 0.01812 0.01843 0.01848 0.02026 0.02033 0.02043 0.02060 0.02073 0.02075 0.02081 0.02098 0.02126 0.02131 0.02148 0.02172 0.02174 0.02296 0.03542 0.05187 0.05783 0.06115 0.06235 0.06430 0.08321 0.08598 0.14914 0.15686 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16400 0.16830 0.17409 0.18445 0.18979 0.19953 0.20742 0.21069 0.22001 0.22013 0.22124 0.22556 0.22603 0.23315 0.23939 0.24507 0.24674 0.24897 0.24980 0.25026 0.25066 0.25104 0.25366 0.25500 0.25621 0.25842 0.26591 0.27184 0.28542 0.30274 0.30678 0.31108 0.33518 0.33587 0.34742 0.34761 0.34802 0.34821 0.34873 0.34888 0.34939 0.34976 0.36662 0.37886 0.37949 0.39120 0.41425 0.41787 0.42078 0.42102 0.43070 0.43202 0.43459 0.44300 0.44756 0.45290 0.45459 0.45705 0.46168 0.46219 0.46987 0.48389 0.62207 0.62856 0.89549 RFO step: Lambda=-7.42194197D-08. 1 2 0.00079788 0.00000038 0.00000048 0.00000045 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 R43 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 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 3.47701 3.42882 3.47313 3.42945 3.70444 2.62115 3.69483 2.62542 2.40492 2.71226 2.63664 1.93548 2.72225 2.62648 1.93843 2.49370 2.66323 2.49191 2.66391 2.83409 2.08093 2.83437 2.08127 2.71096 2.66075 2.70936 2.66077 2.67347 2.67320 2.67039 2.06733 2.67016 2.06738 2.66093 2.06718 2.66079 2.06715 2.68664 2.06947 2.68689 2.06953 2.06912 2.06912 1.51611 1.51502 1.64559 1.59491 2.10345 2.03171 2.14755 2.09091 2.02440 2.16295 1.95892 1.95814 1.98827 1.88904 1.75811 1.92057 1.91868 1.98580 1.98986 1.88028 1.79050 1.90934 1.92573 1.96671 2.02007 2.12114 2.14183 2.02218 2.11462 2.14627 1.92544 2.23683 2.12091 1.92613 2.23613 2.12088 2.00422 2.18829 2.09066 2.00319 2.18847 2.09153 2.14026 2.13566 2.00723 2.05805 2.12114 2.10399 2.05776 2.12119 2.10424 2.07401 2.08391 2.12527 2.07341 2.08456 2.12522 2.11329 2.08140 2.08849 2.11341 2.08152 2.08825 2.10944 2.08862 2.08512 2.10939 2.08869 2.08510 0.00289 3.12615 -0.00337 3.13926 0.01356 3.13943 -0.01122 3.14139 1.23759 -0.90463 -2.99269 -1.18361 2.97706 0.89846 1.47380 -2.68452 -0.48414 -1.63580 0.48907 2.68944 0.07552 -3.07491 -3.10026 0.03250 1.22074 -2.95608 -0.78299 -1.81852 0.28784 2.46093 0.02938 -3.10340 3.06009 -0.07270 -0.00147 -3.12449 -0.00136 -3.13924 -0.01167 -3.13723 0.00222 -3.14018 -1.37130 1.75066 2.72900 -0.43222 0.56713 -2.59409 -1.09816 2.02658 3.01320 -0.14526 0.86422 -2.29424 0.00350 -3.14158 -3.13905 -0.00095 3.14132 -0.00025 0.00088 -3.14069 0.00797 -3.13287 3.13939 -0.00145 3.13090 -0.00988 0.00143 -3.13935 3.13811 -0.00237 0.00040 -3.14008 -3.13979 0.00093 0.00097 -3.14150 -0.00029 3.14140 3.14128 -0.00021 -0.00099 3.14126 3.13980 -0.00114 0.00018 -3.14125 3.14063 -0.00080 -0.00055 3.14083 -3.14125 0.00013 -0.00024 3.14119 3.14126 -0.00050 0.00057 -3.14081 3.14150 0.00013 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00009 0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00008 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00007 -0.00004 -0.00007 3.47705 3.42865 3.47306 3.42931 3.70424 2.62118 3.69531 2.62557 2.40490 2.71224 2.63670 1.93545 2.72207 2.62636 1.93847 2.49370 2.66325 2.49196 2.66390 2.83414 2.08094 2.83438 2.08126 2.71102 2.66079 2.70941 2.66080 2.67347 2.67321 2.67037 2.06734 2.67015 2.06739 2.66094 2.06718 2.66080 2.06716 2.68666 2.06947 2.68691 2.06953 2.06912 2.06912 1.51613 1.51507 1.64553 1.59483 2.10340 2.03183 2.14751 2.09114 2.02411 2.16299 1.95892 1.95815 1.98835 1.88911 1.75822 1.92068 1.91838 1.98573 1.98998 1.88017 1.79039 1.90930 1.92580 1.96677 2.02005 2.12110 2.14187 2.02215 2.11476 2.14617 1.92548 2.23685 2.12085 1.92614 2.23617 2.12082 2.00418 2.18832 2.09067 2.00315 2.18849 2.09154 2.14023 2.13575 2.00718 2.05810 2.12112 2.10396 2.05780 2.12117 2.10422 2.07403 2.08388 2.12527 2.07342 2.08454 2.12522 2.11329 2.08140 2.08850 2.11341 2.08152 2.08825 2.10943 2.08862 2.08514 2.10937 2.08871 2.08510 0.00282 3.12567 -0.00325 3.13930 0.01340 3.13975 -0.01132 3.14139 1.23753 -0.90493 -2.99300 -1.18354 2.97719 0.89861 1.47462 -2.68347 -0.48331 -1.63575 0.48935 2.68951 0.07563 -3.07460 -3.09933 0.03362 1.22042 -2.95650 -0.78330 -1.81864 0.28763 2.46082 0.02968 -3.10330 3.06014 -0.07284 -0.00148 -3.12409 -0.00124 -3.13922 -0.01129 -3.13733 0.00175 -3.14034 -1.37064 1.75089 2.72945 -0.43220 0.56793 -2.59373 -1.09835 2.02689 3.01295 -0.14500 0.86386 -2.29409 0.00333 3.14153 -3.13914 -0.00094 3.14150 -0.00015 0.00095 -3.14069 0.00831 -3.13281 3.13963 -0.00148 3.13078 -0.00990 0.00142 -3.13926 3.13812 -0.00232 0.00031 -3.14013 -3.14006 0.00072 0.00101 -3.14140 -0.00037 3.14131 3.14128 -0.00023 -0.00095 3.14130 3.13975 -0.00119 0.00027 -3.14119 3.14067 -0.00078 -0.00055 3.14085 -3.14131 0.00010 -0.00024 3.14121 3.14127 -0.00046 0.00053 -3.14087 3.14147 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.003346 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.216924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 12 14 13 15 10 39 11 40 18 10 18 29 11 18 30 12 16 13 17 12 27 13 28 16 19 17 20 21 22 23 31 24 32 25 33 26 34 25 35 26 36 37 38 1.84 1.8145 1.8379 1.8148 1.9603 1.3871 1.9552 1.3893 1.2726 1.4353 1.3953 1.0242 1.4406 1.3899 1.0258 1.3196 1.4093 1.3187 1.4097 1.4997 1.1012 1.4999 1.1014 1.4346 1.408 1.4337 1.408 1.4147 1.4146 1.4131 1.094 1.413 1.094 1.4081 1.0939 1.408 1.0939 1.4217 1.0951 1.4218 1.0951 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 10 11 10 10 18 11 11 18 12 13 3 3 3 6 6 12 4 4 4 7 7 13 1 1 8 2 2 9 1 1 16 2 2 17 8 8 14 9 9 15 5 5 6 14 14 23 15 15 24 16 16 25 17 17 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 15 39 40 18 29 29 18 30 30 16 17 6 12 27 12 27 27 7 13 28 13 28 28 8 10 10 9 11 11 16 19 19 17 20 20 14 21 21 15 22 22 6 7 7 23 31 31 24 32 32 25 33 33 26 34 34 25 35 35 26 36 36 23 37 37 24 38 38 86.8669 86.8045 94.2856 91.3818 120.5189 116.4084 123.0457 119.8004 115.9893 123.9281 112.2379 112.1931 113.9197 108.2339 100.7325 110.0406 109.9323 113.7779 114.0106 107.7322 102.5879 109.3973 110.3362 112.684 115.7415 121.5321 122.7176 115.8626 121.1588 122.972 110.3197 128.1612 121.5191 110.3589 128.1206 121.5174 114.8335 125.3799 119.7862 114.7743 125.39 119.8357 122.6277 122.3645 115.0058 117.9177 121.5326 120.5497 117.9008 121.535 120.5642 118.8319 119.3991 121.7689 118.7975 119.4365 121.766 121.0828 119.2554 119.6618 121.0894 119.2626 119.648 120.8622 119.6691 119.4687 120.8592 119.6731 119.4677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 15 15 13 13 39 39 39 40 40 40 18 18 18 29 29 29 10 10 29 29 18 18 18 30 30 30 11 11 30 30 16 16 12 12 17 17 13 13 3 3 6 6 27 27 4 4 7 7 28 28 1 1 19 19 1 1 16 16 2 2 20 20 2 2 17 17 8 8 14 14 9 9 15 15 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 34 19 19 35 35 20 20 36 1 1 1 1 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 14 14 13 13 15 15 10 10 10 11 11 11 10 10 10 10 10 10 18 18 18 18 11 11 11 11 11 11 18 18 18 18 12 12 16 16 13 13 17 17 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 10 16 19 9 11 17 20 6 12 27 7 13 28 3 12 27 3 12 27 5 7 5 7 4 13 28 4 13 28 5 6 5 6 1 10 14 21 2 11 15 22 1 8 1 8 1 8 2 9 2 9 2 9 8 21 8 21 23 31 23 31 9 22 9 22 24 32 24 32 25 33 25 33 26 34 26 34 25 35 25 35 26 36 26 36 23 37 23 37 24 38 24 38 21 37 21 37 22 38 22 0.1653 179.1149 -0.1932 179.8665 0.777 179.8764 -0.6429 179.9885 70.9085 -51.8314 -171.4687 -67.816 170.5731 51.478 84.4425 -153.8116 -27.7394 -93.7243 28.0215 154.0938 4.3271 -176.1792 -177.6317 1.862 69.9435 -169.3709 -44.862 -104.1935 16.4922 141.0011 1.6836 -177.8117 175.3301 -4.1651 -0.0841 -179.02 -0.078 -179.8653 -0.6685 -179.7498 0.127 -179.9189 -78.5697 100.3057 156.3603 -24.7643 32.4939 -148.6307 -62.9197 116.1143 172.6435 -8.3225 49.516 -131.45 0.2005 180.0008 -179.8546 -0.0544 179.9845 -0.0142 0.0502 -179.9484 0.4566 -179.5002 179.874 -0.0829 179.3874 -0.5658 0.0818 -179.8714 179.8005 -0.1359 0.0229 -179.9136 -179.8964 0.0534 0.0555 -179.9946 -0.0165 179.9892 179.9822 -0.0121 -0.0566 179.981 179.8971 -0.0653 0.0101 -179.9806 179.945 -0.0457 -0.0315 179.956 -179.9801 0.0074 -0.0136 179.9771 179.9807 -0.0286 0.0327 -179.9549 179.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 404.46809999999977 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,16,17,14,15,10,11,12,13,18,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40SSSSO1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s3s6;s4s7;s1s8s10;s2s9s11;s1;s2;s8s14;s9s15;s5s6s7;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s10;s11;s6;s7;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.072700 0.000000 4.150852 7.660978 0.000000 7.608340 3.775738 7.547695 0.000000 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3.678672 3.704601 6.102425 6.168146 5.493833 5.495712 0.000000 2.903754 12.455803 6.203804 10.083844 7.984517 6.217659 8.384423 3.711941 10.385949 5.384348 9.720429 3.917291 10.652326 1.408008 12.771125 2.480411 11.620074 7.490797 0.000000 12.488524 2.903580 10.508566 6.116009 8.135801 8.448434 6.221772 10.482160 3.711065 9.837852 5.380369 10.733984 3.914599 12.797888 1.408017 11.680058 2.479659 7.572217 14.065076 0.000000 4.029895 10.815182 5.942036 9.039868 7.391102 5.176365 6.986423 2.509283 8.427638 4.967053 8.387040 3.616842 8.985294 2.464942 10.786028 1.414742 9.500093 6.498085 2.873589 11.973880 0.000000 10.739202 4.030234 9.092221 6.081861 7.409382 6.921948 5.127554 8.409914 2.509588 8.335790 4.969019 8.936754 3.615722 10.731037 2.464702 9.475176 1.414598 6.470124 11.912899 2.873694 9.555162 0.000000 4.163904 12.928647 7.146657 10.746332 8.884932 6.921560 8.958462 4.223600 10.683191 6.300470 10.327076 4.800879 11.106367 2.417125 13.057443 2.819720 11.822827 8.233144 1.413108 14.287746 2.461279 11.953321 0.000000 12.948280 4.163679 11.068475 7.138010 9.002986 8.985018 6.908437 10.745838 4.223004 10.398367 6.298269 11.157141 4.798406 13.073594 2.416815 11.861984 2.818834 8.284000 14.285871 1.412986 11.994665 2.461291 14.373756 0.000000 4.605131 12.176084 7.035926 10.276363 8.627109 6.483871 8.344039 3.760804 9.792989 6.128769 9.731469 4.683339 10.351492 2.806462 12.139124 2.430146 10.845590 7.804787 2.468312 13.311510 1.408106 10.855448 1.421711 13.297084 0.000000 12.147107 4.605229 10.429637 7.123692 8.687216 8.314097 6.448720 9.803317 3.760722 9.727318 6.129099 10.343633 4.681570 12.118454 2.806188 10.845703 2.429526 7.808327 13.282398 2.468401 10.867845 1.408030 13.277634 1.421842 12.142745 0.000000 3.041999 7.845534 2.420615 5.411749 2.442675 2.085712 3.944055 3.349354 6.622436 1.101182 4.945785 2.189416 6.277324 4.445933 8.748094 4.425056 8.027648 2.580738 5.773560 10.152256 5.759569 8.899512 6.829859 10.833436 6.824152 10.273958 0.000000 7.823074 3.114468 5.641137 2.444277 2.594313 3.996205 2.095456 6.723968 3.275115 5.024088 1.101361 6.330321 2.176412 8.761044 4.443628 8.096689 4.370619 2.660048 10.146302 5.777715 8.993431 5.682522 10.854002 6.803710 10.338742 6.764208 4.953772 0.000000 4.338826 6.605362 3.388013 5.067281 3.270149 1.024213 2.572950 2.346341 4.565099 2.101576 4.010167 2.515444 4.785714 4.655765 6.932849 3.716437 5.878135 2.134071 6.013169 8.266654 4.532821 6.438702 6.523630 8.650199 5.902337 7.844072 2.959268 4.499145 0.000000 6.555005 4.298237 5.102369 3.472793 3.269945 2.586549 1.025770 4.656068 2.240458 4.019395 2.102958 4.801971 2.460389 6.933744 4.581093 5.943357 3.619094 2.139032 8.256961 5.937981 6.545367 4.425102 8.676322 6.435381 7.921192 5.801889 4.489004 2.926141 2.386142 0.000000 3.140381 13.199148 6.645015 10.667532 8.468984 6.901195 9.108141 4.584861 11.241666 5.922975 10.401135 4.541105 11.420993 2.188704 13.616839 3.478389 12.512285 8.116386 1.093983 14.935802 3.967533 12.870567 2.182935 15.215465 3.459973 14.251108 6.152695 10.764380 6.821656 9.071104 0.000000 13.265165 3.139836 11.203318 6.482258 8.659527 9.207834 6.919966 11.369084 4.583726 10.567794 5.917196 11.540272 4.538099 13.667790 2.188759 12.596087 3.477628 8.228309 14.954158 1.094009 12.948197 3.967665 15.230039 2.183002 14.291881 3.460181 10.801588 6.185121 9.112034 6.757053 15.794884 0.000000 4.842303 10.317358 6.183971 8.841458 7.431847 5.141465 6.688672 2.774652 7.816969 5.214519 8.075634 4.054101 8.505277 3.454051 10.128525 2.171983 8.792322 6.407077 3.967386 11.255323 1.093903 8.727275 3.462154 11.181343 2.191196 10.001585 6.103357 8.747306 4.334549 6.110121 5.061356 12.261734 0.000000 10.192116 4.842758 8.727076 6.400442 7.394498 6.564794 5.071913 7.741811 2.775566 7.947678 5.218731 8.395230 4.053783 10.034766 3.453831 8.725008 2.172248 6.331411 11.165723 3.967478 8.695807 1.093890 11.119257 3.462160 9.968450 2.191086 8.611405 6.001722 5.947136 4.219387 12.156988 5.061475 7.817359 0.000000 5.065638 13.991756 8.158429 11.766209 9.939036 8.008754 10.038933 5.318511 11.735172 7.358217 11.399217 5.859686 12.173172 3.411354 14.100513 3.914754 12.855174 9.311798 2.169953 15.316735 3.446963 12.947818 1.095114 15.372684 2.182093 14.254471 7.844229 11.933986 7.615996 9.749508 2.504384 16.266259 4.362184 12.092242 0.000000 14.035262 5.065461 12.130521 8.131414 10.073920 10.077304 7.999538 11.808003 5.317946 11.489207 7.355657 12.241275 5.857206 14.133821 3.411194 12.904985 3.913900 9.373623 15.332029 2.169950 12.993574 3.446904 15.384419 1.095147 14.279604 2.182089 11.926023 7.824410 9.732372 7.529533 16.272500 2.504652 12.152406 4.362081 16.371279 0.000000 5.699051 12.749213 7.988433 11.003423 9.532028 7.336788 9.060215 4.667982 10.278638 7.099467 10.437272 5.690716 10.940673 3.901252 12.574659 3.424698 11.237652 8.639260 3.452001 13.682253 2.169783 11.117016 2.179847 13.561106 1.094929 12.346264 7.836560 11.100722 6.665450 8.544571 4.353647 14.692540 2.526109 10.174597 2.502309 14.503696 0.000000 12.713464 5.699159 11.090708 8.110248 9.574685 9.008052 7.293867 10.264635 4.668171 10.404648 7.100675 10.912800 5.689193 12.547626 3.900982 11.222527 3.424227 8.626229 13.653247 3.452043 11.113595 2.169762 13.541123 2.179958 12.338733 1.094933 11.021452 7.764907 8.446011 6.562227 14.656521 4.353828 10.184008 2.526048 14.482341 2.502214 12.449249 0.000000 3.979296 8.739995 1.387053 7.506330 4.574997 3.073782 4.972000 3.174489 6.994960 2.484569 6.216822 2.815003 7.089550 4.617297 9.170098 4.171909 8.213875 4.083383 5.865377 10.454595 5.169434 8.731995 6.589617 10.844357 6.295058 10.062341 3.345449 6.194662 3.169243 5.074054 6.462421 11.241707 5.289687 8.231897 7.605862 11.887730 7.154408 10.609733 0.000000 7.175638 4.580191 6.121822 1.389313 2.431595 4.183676 2.985049 6.623135 4.731815 4.928437 2.425711 6.049054 3.723650 8.225596 5.991830 7.821922 5.896034 2.948733 9.508140 7.303362 8.818648 7.165314 10.324187 8.342701 10.016708 8.283291 4.457203 2.488401 4.854822 3.843404 9.986562 7.653980 8.775160 7.394000 11.339251 9.355267 10.844022 9.262953 6.908275 0.000000 0.2774491 0.0566956 0.0509093 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= 289 289 290 290 290 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 20100 NPrTT= 99374 LenC2= 14231 LenP2D= 41647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.46D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 287 287 287 287 287 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2540.64230390917 -2540.40630681639 0.235997092783 -2540.98429285152 -0.577986035132 -2541.03573849221 -0.051445640689 -2541.11692989428 -0.081191402068 -2541.11982327753 -0.002893383250 -2541.12037610052 -0.000552822994 -2541.12040159908 -0.000025498560 -2541.12042478703 -0.000023187947 -2541.12040037102 0.000024416004 -2541.12040546223 -0.000005091202 -2541.12040281311 0.000002649118 -2541.12040699369 -0.000004180582 -2541.12040708189 -0.000000088199 -2541.12040708443 -0.000000002537 -2541.12040708453 -0.000000000102 -2541.12040708447 0.000000000060 -2541.12040708449 -0.000000000020 -2541.12040708 18 2.533534436802e+03 -1.133483063006e+04 3.589676002345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 939524096 MDV= 939313787 LenX= 939313787 LenY= 939210946 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. -4.98782360e-01 -2.15763916e-01 -9.75039122e-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 39 40 16 16 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009073105 -0.001726337 0.043831915 -0.001223567 -0.011822729 0.042902346 0.010828409 0.040727568 0.012782620 0.023531325 -0.030555039 -0.006078997 0.001096004 0.009267260 0.063245719 0.003773192 -0.014301995 0.014334740 -0.000195716 0.024264560 0.006714600 -0.008755803 -0.003037067 -0.016042672 0.003702546 0.005818255 -0.016633666 0.009537335 -0.007646404 0.000787232 -0.020465045 0.003998857 0.007480118 -0.003121772 -0.003977976 0.004646300 0.002279083 0.009698142 0.002814576 -0.001660781 0.000828848 -0.012695654 -0.001900331 0.001972539 -0.012291903 0.015043334 0.006561641 -0.009523027 -0.016250327 -0.004730043 -0.007953365 -0.002336003 -0.012156284 -0.061857010 -0.004498830 -0.002870802 0.010886113 0.006941747 0.000076350 0.010103244 0.006077838 0.002901974 -0.004668535 -0.006694980 -0.001553152 -0.004391183 -0.010275456 -0.003907731 -0.001481270 0.009550488 0.004388500 -0.001504530 -0.009050761 -0.002628565 -0.008202655 0.006956965 0.005177740 -0.008887839 -0.000434491 -0.004396558 -0.021170725 -0.000009779 0.001158632 -0.019870525 0.000002342 -0.000419193 -0.002198845 0.000134440 -0.001815300 0.002055899 -0.001732197 -0.001044949 0.002988665 0.002323637 0.000198726 0.002872844 0.001446495 0.000843920 -0.002231203 -0.001789471 -0.000246002 -0.001942569 -0.003027787 -0.001322487 0.001017066 0.003238189 0.001160857 0.000815053 -0.001815674 -0.000421197 -0.002477329 0.001379982 0.001206675 -0.002593436 -0.007510469 -0.008059492 -0.010920913 -0.014167215 -0.001611746 0.005338804 0.063245719 0.013380358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2541.15713669533 -2541.15715729781 -0.000020602479 -2541.15715693856 0.000000359243 -2541.15715745788 -0.000000519317 -2541.15715750558 -0.000000047702 -2541.15715751556 -0.000000009981 -2541.15715751616 -0.000000000597 -2541.15715751607 0.000000000092 -2541.15715751610 -0.000000000034 -2541.15715752 9 2.532342258657e+03 -1.126080196661e+04 3.553322663056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329670 IEndB= 329670 NGot= 939524096 MDV= 939313787 LenX= 939313787 LenY= 939210946 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 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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 S S S S O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.325961 0.330711 0.077651 0.052057 -0.269179 -0.315852 -0.340044 -0.027394 -0.017864 -0.682818 -0.652742 -0.063451 -0.060204 -0.363767 -0.363981 0.312746 0.318291 0.323576 -0.266450 -0.265734 -0.360039 -0.357098 -0.236840 -0.235126 -0.210275 -0.211143 0.347569 0.340180 0.319553 0.323092 0.252563 0.252431 0.263432 0.264168 0.237036 0.236592 0.237246 0.236998 0.126003 0.122147 0.00000 -14.04041 -14.03781 -14.03137 -14.03095 -10.03860 -9.99894 -9.99560 -9.99510 -9.99380 -9.96231 -9.96084 -9.96070 -9.95896 -9.93402 -9.93270 -9.92846 -9.92816 -9.92738 -9.92708 -9.92584 -9.92465 -7.73715 -7.73598 -7.68524 -7.67611 -5.75896 -5.75779 -5.75495 -5.75374 -5.74819 -5.74706 -5.70839 -5.70423 -5.69906 -5.69517 -5.69383 -5.68477 -0.97281 -0.91600 -0.91448 -0.87042 -0.86105 -0.79457 -0.79254 -0.75219 -0.74970 -0.73478 -0.71093 -0.69227 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13598 -88.13489 -88.08361 -88.07424 -18.74087 -14.04041 -14.03781 -14.03137 -14.03095 -10.03860 -9.99894 -9.99560 -9.99510 -9.99380 -9.96231 -9.96084 -9.96070 -9.95896 -9.93402 -9.93270 -9.92846 -9.92816 -9.92738 -9.92708 -9.92584 -9.92465 -7.73715 -7.73598 -7.68524 -7.67611 -5.75896 -5.75779 -5.75495 -5.75374 -5.74819 -5.74706 -5.70839 -5.70423 -5.69906 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0.14847 0.01981 0.02005 -0.00689 -0.00596 0.01320 -0.00963 0.00148 0.00050 -0.00133 -0.00042 0.00482 -0.00071 0.04251 0.00091 0.01611 -0.00011 0.00644 -0.00020 0.00144 -0.00331 0.01044 0.00216 -0.00092 0.01655 -0.04231 0.02987 0.00409 0.00214 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22726 0.97905 1.00572 1.09452 0.87337 1.79269 1.80630 1.79556 0.21113 0.20942 0.21069 0.63273 0.80197 0.67047 0.38343 0.81701 0.44913 0.74109 1.22726 0.97911 1.00572 1.09570 0.87318 1.79170 1.80622 1.79650 0.21125 0.20940 0.21057 0.62061 0.80123 0.68216 0.35283 0.80948 0.47717 0.74107 1.22732 0.97788 1.00877 1.07919 0.88495 1.81167 1.78901 1.79440 0.20961 0.21332 0.21137 0.86100 0.56744 0.65194 1.00521 0.40797 0.54825 0.74106 1.22734 0.97753 1.00935 1.07100 0.90500 1.80288 1.79160 1.80107 0.21043 0.21316 0.21068 0.75524 0.59796 0.73266 0.78600 0.47679 0.71890 1.13251 0.85922 0.96987 0.86388 1.28577 1.08332 1.01516 0.45585 0.40706 0.23571 1.15909 0.83121 0.82097 0.68908 0.95403 1.18659 0.99321 0.11004 0.43690 0.15865 1.15909 0.83119 0.82196 0.68766 0.95147 1.18238 0.99936 0.11300 0.44067 0.15656 1.15972 0.83032 0.88164 0.75512 1.06954 0.90087 0.96332 0.25930 0.29200 -0.04090 1.15973 0.83032 0.88286 0.75408 1.08748 0.89073 0.95448 0.26203 0.26260 -0.00719 1.17437 0.81411 0.70657 0.86268 0.80874 0.84156 0.92970 0.07483 0.16895 0.17157 1.17437 0.81410 0.70775 0.84330 0.80981 0.82577 0.94552 0.06892 0.10791 0.23154 1.17454 0.81391 0.76607 0.54049 0.85688 0.78901 0.87782 0.02505 0.27119 -0.05166 1.17451 0.81392 0.76407 0.55693 0.85789 0.79938 0.87390 0.00823 0.24398 -0.00124 1.17441 0.81387 0.74353 0.66661 0.94290 0.82954 0.81554 0.07022 0.26488 0.02761 1.17441 0.81386 0.74320 0.67252 0.95152 0.81938 0.81793 0.05619 0.25786 0.04873 1.17437 0.81398 0.76878 0.31441 0.83143 0.82578 0.93435 0.06088 0.18903 -0.26053 1.17437 0.81398 0.76865 0.31199 0.83331 0.83441 0.92502 0.04449 0.16341 -0.22505 1.17446 0.81445 0.79205 0.10828 0.85398 0.78839 0.85935 0.07469 0.13833 0.04296 1.17436 0.81410 0.75083 0.55209 0.91186 0.78486 0.92234 0.10599 0.21998 0.04389 1.17436 0.81410 0.75065 0.55306 0.92287 0.78633 0.90984 0.10338 0.21137 0.05638 1.17438 0.81408 0.75357 0.55107 0.93145 0.77263 0.91162 0.11452 0.22788 0.09612 1.17438 0.81407 0.75370 0.55122 0.94400 0.77168 0.89973 0.11206 0.22244 0.10499 1.17442 0.81416 0.75686 0.53221 0.92685 0.76632 0.90571 0.12748 0.23110 -0.00016 1.17442 0.81416 0.75694 0.53235 0.93800 0.76656 0.89409 0.11543 0.22207 0.02072 1.17441 0.81417 0.75617 0.52000 0.89604 0.76821 0.94094 -0.02913 0.22683 0.14364 1.17441 0.81417 0.75612 0.51979 0.90517 0.77376 0.92643 -0.04954 0.23891 0.15266 0.50146 0.15432 0.50228 0.15333 0.48221 0.17585 0.47890 0.17365 0.51334 0.23669 0.51335 0.23669 0.51234 0.23004 0.51243 0.23017 0.51459 0.25062 0.51463 0.25090 0.51478 0.24989 0.51482 0.25023 0.49276 0.40140 0.48266 0.36768 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 S S S S O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.298463 0.308832 0.009626 -0.028658 -0.308351 -0.339784 -0.343350 -0.070927 -0.077113 -0.553057 -0.529002 -0.063311 -0.091574 -0.349113 -0.355595 0.347510 0.355438 0.353064 -0.280305 -0.282347 -0.347308 -0.348283 -0.234949 -0.234750 -0.211283 -0.211873 0.344217 0.344385 0.341943 0.347443 0.249976 0.249958 0.257624 0.257400 0.234789 0.234474 0.235335 0.234951 0.105839 0.149665 0.00000 -2.17043395e-01 4.45746217e-01 -2.18354613e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5517 1.1330 -5.5500 5.6913 -132.8516 -189.8782 -181.2707 10.8071 1.5955 -4.6238 35.1486 -21.8780 -13.2706 10.8071 1.5955 -4.6238 26.5579 79.8563 -341.7292 -14.7831 -0.8687 -194.2970 12.0352 16.1263 -81.2419 3.8191 -18453.6346 -1290.0921 -4039.2676 739.9806 76.9390 241.6504 166.5927 144.6224 52.2942 -4243.4180 -4043.5667 -938.8100 -3.0736 -5.0853 222.0096 0 -2541.1571575 6.594E-9 2.662E-5 26.1320948,-16.2657603,-9.8663346,8.0348164,1.1862282,-3.4376812 C01 [X(C17H14N4O1S4)] -0.2170434 0.4457462 -2.1835461 @ -0.000022611 -0.000004554 -0.000020068 0.000002250 0.000013070 -0.000026551 0.000000134 -0.000023003 0.000006042 0.000029983 -0.000083729 0.000010843 -0.000008369 -0.000009358 0.000026127 -0.000041963 0.000015793 -0.000010105 0.000022487 -0.000002283 0.000084719 0.000005624 -0.000001641 -0.000006814 -0.000010034 0.000041863 -0.000011041 0.000004377 0.000081880 0.000008924 -0.000086086 0.000130171 -0.000078484 0.000000200 -0.000034716 -0.000003400 0.000031075 -0.000053341 0.000037972 0.000011969 0.000002671 0.000059474 -0.000007617 -0.000002687 0.000055521 0.000011691 0.000001762 -0.000027142 -0.000019217 -0.000022784 -0.000025511 0.000059051 -0.000008342 -0.000035665 -0.000007036 0.000007752 -0.000016266 0.000005863 0.000013088 -0.000014638 -0.000003213 0.000002302 0.000007789 0.000004033 -0.000004835 -0.000001198 -0.000008457 -0.000005522 0.000006010 0.000007464 -0.000006013 0.000005952 0.000000764 -0.000003718 -0.000011630 -0.000002818 0.000003288 -0.000011212 0.000019187 -0.000008662 -0.000014030 -0.000006280 -0.000009960 -0.000003191 0.000012660 -0.000011269 0.000007975 0.000010120 -0.000004211 -0.000011319 -0.000004009 -0.000001213 0.000001987 0.000003754 -0.000002126 0.000002363 0.000003921 -0.000001320 -0.000000711 -0.000002971 -0.000001952 0.000000923 -0.000001092 -0.000005687 -0.000000412 0.000003000 -0.000002604 0.000000362 0.000001743 -0.000004015 -0.000001684 0.000002006 -0.000001237 -0.000000363 -0.000002087 0.000002070 -0.000013433 -0.000019496 0.000005076 0.000021885 404.46809999999977 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,16,17,14,15,10,11,12,13,18,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40SSSSO1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s3s6;s4s7;s1s8s10;s2s9s11;s1;s2;s8s14;s9s15;s5s6s7;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s10;s11;s6;s7;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219064 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H14N4OS4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.46809999999977 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,16,17,14,15,10,11,12,13,18,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40SSSSO1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s3s6;s4s7;s1s8s10;s2s9s11;s1;s2;s8s14;s9s15;s5s6s7;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s10;s11;s6;s7;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13401.inp" -scrdir="/scratch/" chk=000219064-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219064 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 32 32 32 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000160 0.000036 0.082365 0.018120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.549137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2633.9798690415 320 728 320 108 108 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 40 40 40 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 0 404.46809999999977 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,16,17,14,15,10,11,12,13,18,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40SSSSO1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s3s6;s4s7;s1s8s10;s2s9s11;s1;s2;s8s14;s9s15;s5s6s7;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s10;s11;s6;s7;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.487955 0.000000 3.771816 8.474112 0.000000 7.988881 3.543334 6.925591 0.000000 5.427859 5.596379 3.708252 3.364346 0.000000 4.108166 6.478566 2.860824 4.638392 2.341172 0.000000 6.378947 4.139973 4.727721 2.861859 2.333457 2.349026 0.000000 2.689952 8.915532 3.664304 7.017004 4.948315 2.765526 4.855847 0.000000 8.794413 2.689080 7.074796 3.797232 4.939685 4.795480 2.713609 6.788183 0.000000 2.919057 7.757346 1.960302 5.667716 2.816445 1.435265 3.684574 2.475874 6.214069 0.000000 7.608818 2.912075 5.820563 1.955219 2.792745 3.686012 1.440551 6.266124 2.478169 4.903276 0.000000 1.839954 8.857601 2.816344 6.685103 4.195558 2.405094 4.717838 1.319610 7.031569 1.499738 6.041484 0.000000 8.768319 1.837902 6.912998 2.803372 4.248219 4.732893 2.400005 7.089798 1.318662 6.073684 1.499885 7.091788 0.000000 1.814455 11.120194 4.911168 8.809790 6.616571 4.819644 7.021044 2.396335 9.098588 3.990486 8.362890 2.512516 9.319636 0.000000 11.114852 1.814788 9.172033 4.845514 6.741360 7.069045 4.819760 9.180798 2.395131 8.453065 3.986990 9.375031 2.509877 11.483482 0.000000 2.675458 10.217767 4.735459 8.214773 6.250855 4.148962 6.200080 1.409318 8.016443 3.698649 7.597765 2.266098 8.387828 1.434579 10.409436 0.000000 10.152354 2.675717 8.373453 4.812750 6.297807 6.175987 4.116484 8.039239 1.409678 7.594748 3.699580 8.372453 2.265033 10.365213 1.433733 9.216926 0.000000 5.217848 5.327385 3.588045 3.425446 1.272632 1.395250 1.389873 4.133351 4.094944 2.457762 2.448882 3.678673 3.704601 6.102426 6.168145 5.493833 5.495712 0.000000 2.903754 12.455804 6.203804 10.083844 7.984518 6.217660 8.384423 3.711942 10.385950 5.384349 9.720429 3.917291 10.652327 1.408008 12.771125 2.480412 11.620074 7.490798 0.000000 12.488524 2.903580 10.508566 6.116009 8.135801 8.448433 6.221772 10.482159 3.711065 9.837851 5.380369 10.733984 3.914598 12.797888 1.408017 11.680057 2.479658 7.572217 14.065077 0.000000 4.029895 10.815182 5.942035 9.039868 7.391102 5.176365 6.986423 2.509283 8.427638 4.967053 8.387040 3.616841 8.985294 2.464942 10.786027 1.414742 9.500093 6.498085 2.873588 11.973880 0.000000 10.739202 4.030234 9.092220 6.081862 7.409381 6.921947 5.127554 8.409914 2.509589 8.335790 4.969019 8.936754 3.615721 10.731037 2.464702 9.475175 1.414599 6.470124 11.912899 2.873694 9.555162 0.000000 4.163904 12.928647 7.146657 10.746332 8.884933 6.921561 8.958462 4.223601 10.683192 6.300471 10.327076 4.800879 11.106368 2.417125 13.057443 2.819720 11.822827 8.233145 1.413107 14.287746 2.461279 11.953320 0.000000 12.948280 4.163680 11.068475 7.138011 9.002986 8.985017 6.908437 10.745838 4.223004 10.398367 6.298270 11.157141 4.798406 13.073594 2.416815 11.861984 2.818834 8.284000 14.285872 1.412986 11.994665 2.461292 14.373757 0.000000 4.605130 12.176084 7.035926 10.276364 8.627109 6.483871 8.344039 3.760804 9.792989 6.128770 9.731469 4.683339 10.351493 2.806461 12.139124 2.430146 10.845590 7.804787 2.468311 13.311510 1.408106 10.855448 1.421710 13.297084 0.000000 12.147107 4.605230 10.429637 7.123693 8.687216 8.314097 6.448721 9.803317 3.760722 9.727318 6.129099 10.343633 4.681570 12.118453 2.806188 10.845702 2.429526 7.808326 13.282399 2.468401 10.867845 1.408031 13.277634 1.421842 12.142745 0.000000 3.041999 7.845534 2.420615 5.411750 2.442675 2.085713 3.944055 3.349354 6.622436 1.101183 4.945785 2.189417 6.277325 4.445933 8.748095 4.425056 8.027649 2.580739 5.773560 10.152256 5.759569 8.899512 6.829859 10.833436 6.824152 10.273958 0.000000 7.823074 3.114468 5.641137 2.444278 2.594312 3.996205 2.095457 6.723968 3.275115 5.024087 1.101362 6.330321 2.176413 8.761044 4.443628 8.096689 4.370619 2.660048 10.146302 5.777715 8.993431 5.682522 10.854002 6.803711 10.338742 6.764208 4.953772 0.000000 4.338826 6.605361 3.388013 5.067281 3.270149 1.024212 2.572949 2.346341 4.565099 2.101576 4.010167 2.515444 4.785714 4.655765 6.932849 3.716436 5.878135 2.134072 6.013170 8.266653 4.532820 6.438702 6.523630 8.650199 5.902337 7.844072 2.959269 4.499145 0.000000 6.555005 4.298237 5.102369 3.472793 3.269945 2.586549 1.025770 4.656067 2.240458 4.019394 2.102959 4.801971 2.460389 6.933743 4.581093 5.943357 3.619094 2.139031 8.256961 5.937981 6.545367 4.425102 8.676322 6.435382 7.921192 5.801889 4.489004 2.926142 2.386142 0.000000 3.140381 13.199147 6.645015 10.667532 8.468984 6.901195 9.108141 4.584861 11.241666 5.922975 10.401135 4.541105 11.420993 2.188703 13.616838 3.478388 12.512285 8.116386 1.093982 14.935802 3.967532 12.870566 2.182935 15.215464 3.459972 14.251107 6.152695 10.764379 6.821656 9.071104 0.000000 13.265165 3.139836 11.203318 6.482258 8.659527 9.207834 6.919967 11.369084 4.583726 10.567794 5.917196 11.540273 4.538099 13.667790 2.188760 12.596087 3.477628 8.228309 14.954159 1.094010 12.948198 3.967666 15.230040 2.183002 14.291882 3.460181 10.801589 6.185121 9.112035 6.757054 15.794884 0.000000 4.842303 10.317358 6.183970 8.841459 7.431847 5.141465 6.688671 2.774652 7.816970 5.214520 8.075634 4.054100 8.505278 3.454050 10.128525 2.171983 8.792322 6.407078 3.967385 11.255323 1.093903 8.727275 3.462153 11.181344 2.191196 10.001585 6.103357 8.747306 4.334549 6.110121 5.061355 12.261735 0.000000 10.192116 4.842758 8.727076 6.400442 7.394498 6.564793 5.071913 7.741811 2.775567 7.947678 5.218731 8.395230 4.053783 10.034765 3.453831 8.725007 2.172249 6.331410 11.165723 3.967478 8.695807 1.093890 11.119256 3.462160 9.968450 2.191086 8.611405 6.001722 5.947136 4.219387 12.156987 5.061476 7.817359 0.000000 5.065638 13.991755 8.158428 11.766208 9.939036 8.008754 10.038932 5.318511 11.735172 7.358217 11.399216 5.859685 12.173172 3.411353 14.100512 3.914754 12.855174 9.311798 2.169952 15.316735 3.446963 12.947817 1.095113 15.372684 2.182092 14.254471 7.844228 11.933986 7.615995 9.749508 2.504383 16.266259 4.362184 12.092242 0.000000 14.035262 5.065462 12.130522 8.131414 10.073920 10.077304 7.999539 11.808003 5.317946 11.489207 7.355657 12.241275 5.857205 14.133821 3.411195 12.904985 3.913900 9.373623 15.332029 2.169950 12.993574 3.446904 15.384419 1.095147 14.279604 2.182089 11.926024 7.824411 9.732372 7.529534 16.272500 2.504652 12.152407 4.362081 16.371279 0.000000 5.699052 12.749213 7.988433 11.003423 9.532028 7.336788 9.060215 4.667982 10.278638 7.099468 10.437272 5.690716 10.940673 3.901252 12.574659 3.424698 11.237652 8.639260 3.452001 13.682252 2.169782 11.117015 2.179847 13.561106 1.094929 12.346264 7.836560 11.100722 6.665450 8.544570 4.353647 14.692540 2.526109 10.174596 2.502309 14.503696 0.000000 12.713465 5.699159 11.090708 8.110249 9.574685 9.008052 7.293868 10.264636 4.668172 10.404648 7.100676 10.912801 5.689194 12.547626 3.900983 11.222528 3.424228 8.626229 13.653248 3.452043 11.113596 2.169763 13.541123 2.179959 12.338733 1.094934 11.021453 7.764908 8.446011 6.562228 14.656521 4.353828 10.184009 2.526049 14.482341 2.502214 12.449249 0.000000 3.979296 8.739995 1.387053 7.506330 4.574997 3.073782 4.971999 3.174489 6.994960 2.484568 6.216821 2.815003 7.089550 4.617297 9.170097 4.171909 8.213875 4.083383 5.865378 10.454594 5.169434 8.731994 6.589618 10.844357 6.295058 10.062341 3.345450 6.194661 3.169243 5.074053 6.462421 11.241707 5.289687 8.231896 7.605862 11.887730 7.154408 10.609733 0.000000 7.175639 4.580190 6.121822 1.389312 2.431595 4.183675 2.985048 6.623135 4.731814 4.928437 2.425711 6.049054 3.723649 8.225596 5.991829 7.821922 5.896033 2.948732 9.508140 7.303361 8.818648 7.165313 10.324187 8.342701 10.016709 8.283290 4.457203 2.488401 4.854822 3.843404 9.986562 7.653980 8.775160 7.394000 11.339251 9.355267 10.844022 9.262953 6.908274 0.000000 C17H14N4OS4 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 0 404.46809999999977 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,16,17,14,15,10,11,12,13,18,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:40SSSSO1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s3s6;s4s7;s1s8s10;s2s9s11;s1;s2;s8s14;s9s15;s5s6s7;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s10;s11;s6;s7;s19;s20;s21;s22;s23;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774491 0.0566956 0.0509093 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= 20100 NPrTT= 99374 LenC2= 14231 LenP2D= 41647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.46D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 287 287 287 287 287 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2540.69061705047 -2539.77682426558 0.913792784890 -2540.83506437979 -1.058240114209 -2541.04950690073 -0.214442520935 -2541.11316077352 -0.063653872795 -2541.15300931686 -0.039848543341 -2541.15641287575 -0.003403558889 -2541.15682028961 -0.000407413854 -2541.15689175244 -0.000071462833 -2541.15689720341 -0.000005450971 -2541.15723643420 -0.000339230786 -2541.15723997327 -0.000003539074 -2541.15723735056 0.000002622712 -2541.15724142726 -0.000004076700 -2541.15724154148 -0.000000114223 -2541.15724154500 -0.000000003518 -2541.15724154548 -0.000000000477 -2541.15724154542 0.000000000057 -2541.15724154547 -0.000000000055 -2541.15724155 19 2.532341792224e+03 -1.126080059422e+04 3.553321691413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330190 IEndB= 330190 NGot= 939524096 MDV= 939313267 LenX= 939313267 LenY= 939210426 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523372 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= 580000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 8.81D+02 1.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 3.54D+02 2.75D+00. 120 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 2.34D+00 1.36D-01. 120 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 3.22D-03 4.77D-03. 110 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.16D-06 7.21D-05. 27 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.44D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.09D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 620 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.931 2.957 332.242 18.912 9.823 173.470 648.285 7.715 758.975 40.145 37.115 310.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4785.600S 2017-11-28T12:23:09.000+01:00 -88.13599 -88.13489 -88.08364 -88.07425 -18.74087 -14.04041 -14.03780 -14.03137 -14.03096 -10.03859 -9.99895 -9.99561 -9.99510 -9.99380 -9.96231 -9.96085 -9.96070 -9.95896 -9.93403 -9.93271 -9.92847 -9.92817 -9.92739 -9.92709 -9.92585 -9.92465 -7.73716 -7.73598 -7.68527 -7.67612 -5.75897 -5.75780 -5.75496 -5.75375 -5.74820 -5.74706 -5.70841 -5.70426 -5.69907 -5.69518 -5.69386 -5.68478 -0.97281 -0.91600 -0.91448 -0.87042 -0.86105 -0.79458 -0.79255 -0.75219 -0.74970 -0.73479 -0.71093 -0.69227 -0.69117 -0.67523 -0.67184 -0.63819 -0.61979 -0.57665 -0.57245 -0.56685 -0.55887 -0.55407 -0.54161 -0.53597 -0.51355 -0.48127 -0.46411 -0.45418 -0.45292 -0.44886 -0.43897 -0.43514 -0.42568 -0.41535 -0.41100 -0.40840 -0.40192 -0.39581 -0.38847 -0.38283 -0.37154 -0.36990 -0.36724 -0.36003 -0.35769 -0.34261 -0.34130 -0.32816 -0.32013 -0.31978 -0.31773 -0.31167 -0.30018 -0.28577 -0.28399 -0.25749 -0.25580 -0.24055 -0.23638 -0.23108 -0.22819 -0.22717 -0.22530 -0.22209 -0.20578 -0.20214 -0.09386 -0.09100 -0.05585 -0.05456 -0.03788 -0.03544 -0.03281 -0.02941 -0.01828 -0.00252 0.00877 0.02178 0.02761 0.03648 0.04905 0.05831 0.08669 0.08893 0.09064 0.10281 0.11233 0.11781 0.11903 0.11988 0.12839 0.12954 0.13241 0.13450 0.14196 0.14273 0.15985 0.16783 0.17185 0.17531 0.19275 0.20100 0.20435 0.20647 0.21824 0.22603 0.23937 0.24527 0.25479 0.25648 0.25765 0.26210 0.26645 0.26877 0.28464 0.29177 0.30048 0.30433 0.31291 0.31777 0.31871 0.31929 0.32636 0.32852 0.33282 0.33466 0.33687 0.34470 0.34729 0.34978 0.35390 0.35473 0.36273 0.36389 0.36481 0.36854 0.37355 0.37566 0.38833 0.39063 0.39376 0.39530 0.39952 0.40582 0.40810 0.41160 0.41397 0.43291 0.43493 0.44418 0.44611 0.45499 0.46546 0.47905 0.48341 0.48414 0.48834 0.48952 0.49512 0.50163 0.50688 0.51604 0.53480 0.54434 0.54629 0.55550 0.56505 0.57191 0.57803 0.58009 0.58632 0.58989 0.59562 0.59692 0.60094 0.60372 0.60679 0.60711 0.61665 0.63864 0.65422 0.66248 0.67523 0.67666 0.68375 0.70149 0.70403 0.70723 0.71572 0.73236 0.74273 0.76626 0.77825 0.79290 0.79982 0.82121 0.84388 0.86646 0.87463 0.87903 0.89858 0.90743 0.91570 0.92158 0.92926 0.94376 0.95139 0.96360 0.97442 0.97901 0.98632 0.99091 0.99853 1.02689 1.03707 1.07214 1.09007 1.10185 1.11434 1.11813 1.12405 1.12562 1.17312 1.17866 1.19446 1.23102 1.25984 1.26812 1.30460 1.42037 1.42961 1.43831 1.45051 1.45741 1.48728 1.67971 5.06535 5.06873 5.09921 5.09965 5.11906 5.12567 5.14841 5.15082 5.16569 5.17177 5.22283 5.25787 7.31869 7.36344 7.49487 7.50167 22.27941 22.29970 22.38281 22.43382 22.44255 22.51725 22.51851 22.54973 22.55129 22.60471 22.61804 22.62526 22.62778 22.64626 22.64763 22.75240 22.75424 31.46444 31.49510 31.52723 31.53447 41.54583 191.54199 191.58976 191.76647 191.77408 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 S S S S O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.298536 0.308858 0.009512 -0.028736 -0.308431 -0.339907 -0.343377 -0.070880 -0.077113 -0.552889 -0.528916 -0.063450 -0.091550 -0.349123 -0.355746 0.347489 0.355431 0.353225 -0.280341 -0.282264 -0.347272 -0.348133 -0.234914 -0.234772 -0.211295 -0.211860 0.344181 0.344346 0.341941 0.347460 0.249983 0.249936 0.257636 0.257345 0.234778 0.234492 0.235350 0.234946 0.105845 0.149682 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 24 25 26 S S S S O N N N N C C C C C C C C C C C C C C C C C 0.298536 0.308858 0.115357 0.120945 -0.308431 0.002034 0.004084 -0.070880 -0.077113 -0.208709 -0.184570 -0.063450 -0.091550 -0.349123 -0.355746 0.347489 0.355431 0.353225 -0.030358 -0.032328 -0.089636 -0.090789 -0.000136 -0.000280 0.024054 0.023085 0.00000 -2.14167401e-01 2.21911820e+00 2.08427684e-01 3.89930678e+02 2.95735951e+00 3.32241525e+02 1.89115024e+01 9.82275369e+00 1.73470110e+02 -0.0014 -0.0011 0.0011 2.9843 3.4546 5.4959 13.4480 20.2341 22.3389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3916 20.2312 22.3247 33.7449 36.0900 65.8390 73.2571 83.6149 97.2767 108.5010 136.6950 160.0964 174.5004 181.9532 191.2325 192.9283 240.0098 258.5762 264.7143 305.0385 316.0291 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5.4277 6.3874 1.1926 2.6048 6.6095 2.5006 2.2047 6.3526 6.8319 8.1960 3.1331 3.2279 4.8091 5.7108 3.3367 8.1269 3.8436 5.7060 2.3592 4.8802 3.6338 3.7352 4.2844 3.6314 6.6688 2.8966 3.2006 6.4150 6.2657 3.2111 6.3665 7.9251 2.4530 2.3731 1.6237 1.6511 2.5513 1.9546 2.1455 1.4004 1.4013 4.1586 3.5248 1.3825 1.3841 1.3238 1.3250 3.3542 2.9314 4.1422 2.6551 3.2253 7.0931 3.2621 1.9559 1.5132 1.5067 1.5097 1.1184 1.3652 1.4403 2.2278 2.5118 1.8633 1.6421 1.5605 1.6557 1.4497 1.8238 4.6852 4.7136 2.8472 2.8337 2.6202 2.6232 1.8266 2.7063 9.0544 9.3902 6.2660 6.3003 6.8981 7.1327 5.7561 1.0377 1.0384 1.0860 1.0868 1.0858 1.0859 1.0903 1.0903 1.0956 1.0956 1.1003 1.1002 1.0783 1.0780 0.0008 0.0018 0.0021 0.0062 0.0059 0.0196 0.0258 0.0291 0.0713 0.0625 0.0888 0.1181 0.1437 0.1468 0.1289 0.1338 0.1842 0.2516 0.0492 0.1428 0.3889 0.1582 0.1485 0.4585 0.5358 0.7949 0.3463 0.3605 0.6547 0.7856 0.4715 1.1611 0.5547 0.9117 0.4040 0.9169 0.7101 0.7772 0.9928 0.8700 1.6451 0.7320 0.8174 1.7381 1.7067 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