Gaussian 09 GINC-KIMIK2034 CBGUSER 000275271 EM64L-G09RevD.01 26-Apr-2018 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 346.3640999999997 0 1 AuxInfo=1/0/N:15,16,25,17,18,24,11,12,23,13,14,22,6,7,20,9,10,19,8,21,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38SSN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s3s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s2;s5s19;s2s4s5;s19;s20;s22;s23s24;s11;s12;s13;s14;s15;s16;s17;s18;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-531.inp" -scrdir="/scratch/" chk=000275271.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 000275271 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 32 14 14 14 12 12 12 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 31.9720718 31.9720718 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 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 0 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 22 22 23 23 24 24 25 9 10 19 21 4 8 21 34 20 21 8 9 11 8 10 12 13 14 15 26 16 27 17 28 18 29 17 30 18 31 32 33 20 22 23 24 35 25 36 25 37 38 1.7585 1.7563 1.7475 1.83 1.3768 1.3075 1.3997 1.0338 1.4209 1.3104 1.4857 1.4024 1.4039 1.4829 1.4021 1.4047 1.395 1.3963 1.3975 1.093 1.3966 1.0917 1.3989 1.0903 1.3976 1.0911 1.3995 1.0897 1.4005 1.0898 1.0894 1.0899 1.4242 1.3884 1.4023 1.3981 1.0886 1.3947 1.0896 1.4057 1.089 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 4 3 3 21 20 8 8 9 8 8 10 3 3 6 1 1 6 1 1 7 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 2 2 20 5 5 19 2 2 4 19 19 24 20 20 25 22 22 25 23 23 24 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 10 21 8 21 34 34 21 9 11 11 10 12 12 6 7 7 6 13 13 7 14 14 15 26 26 16 27 27 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 20 22 22 19 23 23 4 5 5 24 35 35 25 36 36 25 37 37 24 38 38 102.1914 89.3002 121.2958 116.4523 119.6562 116.6381 111.4782 119.4412 121.4511 119.0942 119.8409 121.4184 118.7377 115.0845 128.2618 116.5931 120.7123 117.8808 121.3973 120.4053 118.0716 121.5212 119.8199 119.6866 120.4841 120.0661 120.1197 119.8017 119.0089 120.8918 120.099 119.0428 120.7766 120.1762 120.413 119.6669 119.9193 120.3554 119.792 119.8519 120.2648 119.7642 119.9707 120.1692 119.861 119.9625 109.6771 128.7325 121.5904 115.5074 124.5662 119.9264 114.4907 114.0369 131.2457 117.9314 121.2811 120.7875 118.2109 119.9474 121.8418 120.978 119.6062 119.4158 121.3628 119.4171 119.22 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 21 21 19 19 8 8 4 4 3 3 34 34 21 21 20 20 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 6 6 1 1 7 7 6 6 26 26 7 7 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 2 2 22 22 2 2 20 20 5 5 19 19 19 19 35 35 20 20 36 36 22 22 37 37 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 9 9 10 10 19 19 21 21 4 4 8 8 21 21 21 21 20 20 21 21 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 13 7 14 20 22 4 5 21 34 6 7 2 5 2 5 19 23 2 4 3 7 3 7 1 13 1 13 15 26 15 26 3 6 3 6 1 14 1 14 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 5 23 5 23 24 35 24 35 25 36 25 36 25 37 25 37 24 38 24 38 23 38 23 38 30.3492 -150.7646 -28.7458 150.7713 -0.0767 179.891 -175.1507 0.0037 177.7931 28.5263 -179.3586 -2.3118 -166.5172 19.3719 -16.308 169.581 -0.1367 179.9112 0.0716 174.2036 137.5764 -39.8307 -41.0764 141.5165 0.488 -178.3586 179.1727 0.3262 178.3334 -0.5614 -0.3239 -179.2187 -135.3937 41.6152 45.2432 -137.7479 -3.5454 176.9544 175.8347 -3.6655 -177.4508 3.841 3.1793 -175.5289 -178.8572 1.318 0.0209 -179.8038 -178.0424 1.2022 1.4691 -179.2863 -0.0203 -179.7033 178.8656 -0.8175 -0.5672 179.7211 178.1451 -1.5666 -0.3711 179.8068 179.4551 -0.367 1.2308 -179.7522 -178.0184 0.9986 0.3733 -179.8049 -179.9444 -0.1226 -1.6777 179.3063 178.0338 -0.9822 0.1371 -179.9084 -179.8333 0.1212 179.9311 -0.0103 -0.1047 179.9539 179.8889 -0.1385 -0.0613 179.9114 0.033 -179.9317 179.9747 0.01 -0.0087 179.9824 -179.9808 0.0103 0.0236 -179.9675 179.9884 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 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= 17020 NPrTT= 86467 LenC2= 13644 LenP2D= 41832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.01151 0.01421 0.01550 0.01632 0.01686 0.01697 0.01771 0.01786 0.01797 0.01844 0.01921 0.01928 0.02014 0.02051 0.02078 0.02082 0.02082 0.02096 0.02099 0.02101 0.02103 0.02111 0.02113 0.02116 0.02117 0.02124 0.02133 0.02134 0.02143 0.02153 0.02175 0.02203 0.02830 0.06133 0.15268 0.15877 0.15988 0.15991 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16052 0.16143 0.19521 0.21397 0.21998 0.22013 0.22064 0.22579 0.22643 0.22687 0.23034 0.23479 0.24059 0.24592 0.24630 0.24770 0.24954 0.25121 0.25557 0.25960 0.26673 0.29022 0.29870 0.32307 0.33931 0.34493 0.34627 0.34707 0.34755 0.34787 0.34829 0.34844 0.34855 0.34870 0.34901 0.34950 0.35058 0.37813 0.39127 0.40496 0.41387 0.41667 0.41879 0.42091 0.42398 0.43042 0.43634 0.44455 0.45139 0.45474 0.45518 0.45725 0.45876 0.45953 0.46231 0.46304 0.46775 0.46989 0.49444 0.55916 0.61786 0.73407 RFO step: Lambda=-8.60067747D-08. 1 2 0.00109445 0.00000074 0.00000052 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.46738 3.44983 3.43851 3.55758 2.61089 2.51903 2.61699 1.94547 2.66155 2.47749 2.80833 2.68391 2.68908 2.81993 2.69367 2.70047 2.67247 2.67429 2.65808 2.06724 2.66085 2.07052 2.66458 2.06961 2.66297 2.06965 2.67796 2.06917 2.67490 2.06890 2.06964 2.06914 2.71484 2.65680 2.67368 2.67494 2.06777 2.66477 2.06697 2.68226 2.06959 2.06979 1.74970 1.49989 2.09052 2.09348 2.11358 2.06467 1.94896 2.12016 2.10062 2.06197 2.11536 2.11779 2.04884 1.99572 2.21338 2.07408 2.12408 2.04222 2.11528 2.12684 2.04271 2.11362 2.11194 2.05576 2.11525 2.12084 2.08284 2.07799 2.08929 2.09332 2.10057 2.09765 2.08731 2.09787 2.09480 2.09206 2.09633 2.09232 2.09087 2.09991 2.09309 2.08840 2.10169 2.08965 2.09074 2.10226 1.92696 2.22980 2.12642 2.02495 2.17805 2.08018 2.02339 2.02397 2.23553 2.06081 2.12004 2.10233 2.08044 2.07685 2.12590 2.10786 2.08251 2.09281 2.11066 2.08613 2.08640 0.46978 -2.73197 -0.43196 2.70233 -0.00450 3.13983 -3.11884 -0.00121 -3.12522 0.18114 -3.06007 0.08610 -2.97694 0.19202 0.00446 -3.10977 -0.01056 3.13636 0.00667 3.12089 2.57908 -0.56670 -0.53036 2.60705 -0.03404 -3.11298 3.07609 -0.00285 3.10899 -0.00943 -0.00150 -3.11993 -2.53932 0.60704 0.65618 -2.48065 -0.03896 3.11022 3.05078 -0.08322 -3.12068 0.08067 0.07284 -3.00900 -3.07720 0.06814 0.00456 -3.13329 -3.10308 0.00975 0.03127 -3.13909 0.00411 -3.13871 3.12175 -0.02108 -0.01005 -3.13795 3.07194 -0.05596 -0.00190 -3.13791 3.13593 -0.00008 0.03432 3.14078 -3.07833 0.02813 -0.00238 3.13359 3.14045 -0.00677 -0.04476 3.13220 3.08307 -0.02316 0.00953 -3.13706 -3.13460 0.00199 3.13693 -0.00269 -0.00165 -3.14127 3.13515 -0.00747 -0.00097 3.13960 0.00034 -3.14005 3.13998 -0.00041 -0.00029 3.14080 -3.14083 0.00026 0.00062 -3.14047 3.14101 -0.00008 0.00001 0.00002 0.00000 -0.00004 0.00015 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 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0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00035 0.00033 -0.00052 -0.00046 -0.00018 -0.00011 0.00009 0.00011 -0.00017 -0.00011 -0.00012 -0.00036 0.00095 0.00092 0.00087 0.00084 -0.00015 0.00002 -0.00001 0.00003 -0.00042 -0.00020 -0.00045 -0.00022 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00027 0.00002 0.00048 0.00023 0.00036 0.00030 0.00016 0.00010 -0.00030 -0.00037 -0.00010 -0.00017 0.00001 0.00006 -0.00001 0.00004 -0.00011 -0.00008 -0.00006 -0.00003 0.00001 0.00000 0.00006 0.00004 0.00004 -0.00002 0.00011 0.00005 0.00001 0.00006 -0.00004 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00007 0.00006 0.00024 0.00008 0.00017 0.00001 -0.00013 -0.00006 -0.00004 0.00002 -0.00016 -0.00013 0.00001 0.00004 0.00006 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00011 0.00020 0.00007 -0.00017 0.00048 -0.00005 -0.00006 -0.00008 0.00002 0.00003 0.00012 0.00001 -0.00004 0.00008 -0.00002 -0.00007 -0.00007 -0.00005 0.00004 0.00000 0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00016 -0.00001 -0.00030 -0.00019 -0.00012 0.00030 -0.00007 0.00004 -0.00005 0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00016 -0.00011 -0.00012 0.00013 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00009 0.00008 -0.00017 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00060 0.00050 -0.00082 -0.00070 -0.00030 -0.00019 0.00011 0.00025 0.00023 0.00024 0.00015 0.00013 0.00150 0.00133 0.00145 0.00128 -0.00014 0.00006 -0.00011 0.00005 -0.00026 -0.00024 -0.00033 -0.00032 -0.00017 -0.00008 -0.00010 -0.00001 0.00007 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00034 0.00032 0.00058 0.00045 0.00027 0.00014 -0.00047 -0.00059 -0.00016 -0.00028 0.00009 0.00013 -0.00001 0.00003 -0.00015 -0.00015 -0.00003 -0.00003 0.00002 -0.00002 0.00005 0.00001 0.00006 0.00005 0.00018 0.00017 0.00003 0.00005 -0.00001 0.00001 -0.00008 -0.00007 -0.00008 -0.00007 -0.00003 -0.00006 0.00001 -0.00001 0.00006 0.00005 0.00007 0.00006 0.00033 0.00013 0.00023 0.00004 -0.00018 -0.00009 -0.00006 0.00003 -0.00021 -0.00019 0.00000 0.00002 0.00005 0.00006 -0.00004 -0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 3.46750 3.45003 3.43858 3.55741 2.61137 2.51898 2.61692 1.94539 2.66157 2.47752 2.80845 2.68391 2.68905 2.82001 2.69364 2.70040 2.67240 2.67424 2.65812 2.06723 2.66087 2.07050 2.66462 2.06961 2.66301 2.06964 2.67791 2.06917 2.67485 2.06889 2.06964 2.06914 2.71482 2.65678 2.67368 2.67493 2.06777 2.66476 2.06697 2.68225 2.06958 2.06978 1.74954 1.49988 2.09022 2.09329 2.11347 2.06497 1.94889 2.12021 2.10057 2.06198 2.11531 2.11779 2.04887 1.99567 2.21354 2.07396 2.12396 2.04235 2.11527 2.12681 2.04272 2.11364 2.11194 2.05580 2.11521 2.12082 2.08283 2.07802 2.08930 2.09335 2.10053 2.09761 2.08736 2.09786 2.09478 2.09205 2.09636 2.09233 2.09087 2.09991 2.09309 2.08834 2.10174 2.08966 2.09070 2.10228 1.92694 2.22984 2.12641 2.02497 2.17800 2.08019 2.02348 2.02405 2.23536 2.06081 2.12004 2.10233 2.08043 2.07683 2.12592 2.10788 2.08249 2.09282 2.11064 2.08614 2.08640 0.47038 -2.73147 -0.43278 2.70163 -0.00480 3.13963 -3.11873 -0.00096 -3.12499 0.18139 -3.05993 0.08623 -2.97544 0.19336 0.00590 -3.10849 -0.01070 3.13642 0.00656 3.12094 2.57883 -0.56694 -0.53069 2.60673 -0.03422 -3.11305 3.07598 -0.00285 3.10907 -0.00939 -0.00150 -3.11996 -2.53930 0.60704 0.65651 -2.48033 -0.03839 3.11067 3.05105 -0.08308 -3.12115 0.08008 0.07268 -3.00928 -3.07711 0.06827 0.00455 -3.13326 -3.10323 0.00960 0.03124 -3.13912 0.00413 -3.13873 3.12179 -0.02107 -0.00999 -3.13790 3.07213 -0.05578 -0.00187 -3.13786 3.13592 -0.00007 0.03425 3.14072 -3.07841 0.02806 -0.00241 3.13354 3.14045 -0.00678 -0.04470 3.13225 3.08314 -0.02310 0.00986 -3.13693 -3.13437 0.00202 3.13675 -0.00278 -0.00171 -3.14124 3.13493 -0.00766 -0.00097 3.13962 0.00040 -3.13999 3.13995 -0.00044 -0.00030 3.14078 -3.14087 0.00022 0.00061 -3.14047 3.14099 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000015 0.006335 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180339e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 22 22 23 23 24 24 25 9 10 19 21 4 8 21 34 20 21 8 9 11 8 10 12 13 14 15 26 16 27 17 28 18 29 17 30 18 31 32 33 20 22 23 24 35 25 36 25 37 38 1.8349 1.8256 1.8196 1.8826 1.3816 1.333 1.3848 1.0295 1.4084 1.311 1.4861 1.4203 1.423 1.4922 1.4254 1.429 1.4142 1.4152 1.4066 1.0939 1.4081 1.0957 1.41 1.0952 1.4092 1.0952 1.4171 1.095 1.4155 1.0948 1.0952 1.0949 1.4366 1.4059 1.4149 1.4155 1.0942 1.4101 1.0938 1.4194 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 19 4 3 3 21 20 8 8 9 8 8 10 3 3 6 1 1 6 1 1 7 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 2 2 20 5 5 19 2 2 4 19 19 24 20 20 25 22 22 25 23 23 24 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 10 21 8 21 34 34 21 9 11 11 10 12 12 6 7 7 6 13 13 7 14 14 15 26 26 16 27 27 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 20 22 22 19 23 23 4 5 5 24 35 35 25 36 36 25 37 37 24 38 38 100.2506 85.9372 119.7779 119.9475 121.0994 118.2971 111.667 121.4763 120.3569 118.1421 121.2012 121.3407 117.3897 114.3463 126.8174 118.8358 121.7008 117.0106 121.1966 121.8587 117.0386 121.1014 121.0052 117.7861 121.1951 121.5154 119.3378 119.0598 119.7074 119.9385 120.3537 120.1864 119.5938 120.1991 120.023 119.8663 120.1106 119.8811 119.7983 120.3159 119.925 119.6564 120.4178 119.7281 119.7904 120.4506 110.4069 127.7582 121.8347 116.0211 124.7928 119.1854 115.932 115.9649 128.0863 118.0759 121.4696 120.4545 119.2003 118.9945 121.8052 120.7718 119.319 119.9092 120.9318 119.5265 119.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 21 21 19 19 8 8 4 4 3 3 34 34 21 21 20 20 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 6 6 1 1 7 7 6 6 26 26 7 7 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 2 2 22 22 2 2 20 20 5 5 19 19 19 19 35 35 20 20 36 36 22 22 37 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 9 9 10 10 19 19 21 21 4 4 8 8 21 21 21 21 20 20 21 21 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 13 7 14 20 22 4 5 21 34 6 7 2 5 2 5 19 23 2 4 3 7 3 7 1 13 1 13 15 26 15 26 3 6 3 6 1 14 1 14 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 5 23 5 23 24 35 24 35 25 36 25 36 25 37 25 37 24 38 24 38 23 38 23 26.9162 -156.5305 -24.7494 154.8324 -0.2576 179.8988 -178.6965 -0.0691 -179.0621 10.3788 -175.3292 4.9332 -170.5658 11.0022 0.2554 -178.1766 -0.6049 179.6999 0.3823 178.8138 147.7705 -32.4693 -30.3875 149.3727 -1.9506 -178.3605 176.2468 -0.1631 178.1322 -0.5406 -0.0862 -178.759 -145.4923 34.7806 37.5962 -142.1309 -2.2325 178.2026 174.7968 -4.7682 -178.8018 4.622 4.1733 -172.4029 -176.3106 3.9041 0.2612 -179.5241 -177.7937 0.5584 1.7915 -179.8565 0.2356 -179.8349 178.863 -1.2076 -0.576 -179.7915 176.0095 -3.206 -0.1089 -179.7893 179.6755 -0.0049 1.9667 179.9536 -176.3753 1.6117 -0.1363 179.5416 179.9344 -0.3877 -2.5647 179.4618 176.6466 -1.3268 0.5462 -179.7406 -179.5994 0.1139 179.7328 -0.1541 -0.0946 -179.9815 179.6307 -0.4281 -0.0556 179.8856 0.0198 -179.9117 179.9078 -0.0236 -0.0168 179.9544 -179.9563 0.0149 0.0358 -179.9354 179.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.3640999999997 AuxInfo=1/0/N:15,16,25,17,18,24,11,12,23,13,14,22,6,7,20,9,10,19,8,21,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38SSN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s3s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s2;s5s19;s2s4s5;s19;s20;s22;s23s24;s11;s12;s13;s14;s15;s16;s17;s18;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.432287 0.000000 4.148062 3.995924 0.000000 5.008903 2.726108 1.376846 0.000000 6.932477 2.649463 2.911295 2.468781 0.000000 2.752835 6.335633 2.358828 3.660202 5.043161 0.000000 2.746436 5.427238 2.511956 2.941411 5.253473 2.525671 0.000000 3.038668 5.049071 1.307488 2.339977 4.215745 1.485735 1.482919 0.000000 1.758476 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13.188095 11.361396 10.690066 13.366100 12.668765 7.685463 2.506429 4.364815 0.000000 11.763263 5.702850 7.523791 7.014653 4.663071 9.508268 9.861924 8.852714 10.816839 11.145832 9.017422 9.786914 11.587442 12.167362 9.914778 10.933872 11.175495 12.067132 3.898671 3.429037 5.679468 3.450651 2.170365 2.178845 1.095286 8.053945 8.976563 12.614479 13.148011 9.759119 11.052399 11.940787 12.978305 7.742240 4.353259 2.526497 2.505515 0.000000 0.3369255 0.0988067 0.0793033 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= 276 276 276 276 276 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 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= 17020 NPrTT= 86467 LenC2= 13581 LenP2D= 41581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.09D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 275 275 275 275 276 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1728.40648835564 -1728.16313569594 0.243352659706 -1728.67067076644 -0.507535070505 -1728.73140603452 -0.060735268081 -1728.84845909777 -0.117053063243 -1728.85643081266 -0.007971714892 -1728.85829341420 -0.001862601544 -1728.85848136966 -0.000187955461 -1728.85859190330 -0.000110533636 -1728.85859492515 -0.000003021853 -1728.85860761641 -0.000012691256 -1728.85860736464 0.000000251770 -1728.85860811821 -0.000000753571 -1728.85860846355 -0.000000345337 -1728.85860850666 -0.000000043116 -1728.85860850876 -0.000000002096 -1728.85860850891 -0.000000000147 -1728.85860850892 -0.000000000015 -1728.85860850895 -0.000000000027 -1728.85860851 19 1.723276303910e+03 -8.455307962314e+03 2.805483756850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.07897184e-01 9.81870324e-01 1.98921388e-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 16 7 7 7 6 6 6 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 0.025126524 0.005728460 -0.038197609 0.008666272 0.040472976 -0.007966776 -0.009354768 -0.012373623 0.009424725 -0.007142166 -0.005364240 -0.010691802 0.001664673 -0.006012195 0.002892647 -0.011414717 0.006527321 0.002491234 -0.012880717 -0.007768999 0.002522822 0.015139281 -0.002017059 -0.002339116 -0.001587925 -0.007052087 0.008828074 -0.001156373 0.004366943 0.004174558 -0.006739426 -0.003766106 0.005347132 -0.007847720 0.003194954 0.005638764 0.008516766 -0.006894150 -0.002782717 0.005103497 0.008833415 -0.002793822 -0.005182053 -0.008497052 0.006730164 -0.005922247 0.007752781 0.008365639 0.008002738 -0.006696355 -0.002490738 0.004109369 0.009717529 -0.002267762 0.000463277 -0.012946299 0.002968053 0.018592656 -0.004576873 0.002140067 -0.003260507 0.001712377 0.003080691 -0.007235670 0.009312908 -0.003056999 0.005179274 -0.005238493 0.001661980 -0.010270289 -0.000670921 -0.001016925 -0.008075828 -0.009614480 0.001262906 -0.001137111 0.001658639 -0.000563945 -0.002154997 -0.001074637 0.000689071 0.002419145 0.001379708 -0.001643390 0.002440006 -0.000722034 -0.001178495 -0.000515822 -0.003134280 0.001993598 -0.001416080 0.002510093 0.002273354 0.003011232 -0.002719360 -0.000109248 0.001610948 0.003213904 -0.000110286 -0.000287326 0.001178285 0.005410019 -0.002090229 0.003200688 -0.000989280 0.001763742 -0.001738608 0.000543235 -0.004147318 0.000764928 -0.000616073 -0.001990112 -0.002648058 0.000376250 0.040472976 0.008096043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1728.87604982256 -1728.87608998821 -0.000040165655 -1728.87609006920 -0.000000080984 -1728.87609015565 -0.000000086452 -1728.87609033250 -0.000000176853 -1728.87609034372 -0.000000011216 -1728.87609034410 -0.000000000379 -1728.87609034415 -0.000000000049 -1728.87609034417 -0.000000000025 -1728.87609034 9 1.722089532891e+03 -8.402799263465e+03 2.779912216413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854685. IVT= 277922 IEndB= 277922 NGot= 939524096 MDV= 24246144 LenX= 24246144 LenY= 24160439 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.118529 -88.113757 -14.080829 -14.048195 -14.002667 -10.005140 -9.963455 -9.963077 -9.952222 -9.947889 -9.945711 -9.944036 -9.932934 -9.932548 -9.931561 -9.930743 -9.928086 -9.919309 -9.917444 -9.916802 -9.911793 -9.911244 -9.909924 -9.908284 -9.907823 -7.719757 -7.715459 -5.741807 -5.738423 -5.738073 -5.733416 -5.730146 -5.724992 -0.959658 -0.888884 -0.826727 -0.798923 -0.789233 -0.772092 -0.744627 -0.729694 -0.710541 -0.696122 -0.692904 -0.676023 -0.659013 -0.648161 -0.607691 -0.582728 -0.577496 -0.564583 -0.553601 -0.540630 -0.531914 -0.521649 -0.498140 -0.485066 -0.466834 -0.441722 -0.436468 -0.434164 -0.429018 -0.423926 -0.416190 -0.410591 -0.398736 -0.391934 -0.389501 -0.387401 -0.381123 -0.372758 -0.358751 -0.355398 -0.351842 -0.344332 -0.338597 -0.325803 -0.323290 -0.313992 -0.308116 -0.303709 -0.302301 -0.281056 -0.273275 -0.267735 -0.248270 -0.244863 -0.242584 -0.228076 -0.224999 -0.210377 -0.203020 -0.180334 -0.096687 -0.063292 -0.057779 -0.045856 -0.043108 -0.038287 -0.035772 -0.009464 -0.005858 0.008921 0.022514 0.025475 0.067410 0.079216 0.093602 0.103861 0.104965 0.111353 0.113623 0.119139 0.127315 0.131945 0.132618 0.136128 0.139757 0.141967 0.145961 0.152708 0.157975 0.166088 0.182509 0.188698 0.204143 0.206845 0.212219 0.216278 0.220995 0.232012 0.237848 0.242992 0.245832 0.250993 0.261413 0.262605 0.268372 0.269932 0.273199 0.279491 0.285620 0.300183 0.302354 0.313374 0.318040 0.328168 0.329328 0.333407 0.336122 0.339445 0.342934 0.343764 0.350413 0.350987 0.354517 0.358040 0.360022 0.362165 0.367595 0.369969 0.373056 0.376093 0.384809 0.388013 0.390669 0.397747 0.401661 0.403856 0.404741 0.407030 0.411271 0.415108 0.418359 0.423973 0.432658 0.440144 0.442179 0.448469 0.454409 0.465319 0.468362 0.481042 0.491665 0.496801 0.500398 0.506503 0.513043 0.515059 0.520149 0.531050 0.537835 0.554498 0.558589 0.571022 0.581379 0.598074 0.603235 0.603985 0.608206 0.614720 0.623852 0.625574 0.636468 0.640137 0.650888 0.657956 0.662469 0.679466 0.696330 0.700319 0.704885 0.716334 0.720482 0.730364 0.764557 0.789450 0.795673 0.809151 0.847577 0.865956 0.887143 0.890019 0.897809 0.907328 0.918704 0.921225 0.931452 0.951960 0.954303 0.962911 0.976162 0.982723 0.985108 1.003341 1.007211 1.029102 1.064846 1.098498 1.107926 1.117006 1.122949 1.131839 1.138691 1.160685 1.174812 1.191499 1.202792 1.219318 1.224701 1.272235 1.286128 1.299224 1.363422 1.449050 1.450590 1.463845 1.490288 1.531690 5.089689 5.114727 5.118313 5.144010 5.208740 5.268757 7.471123 7.517683 22.255444 22.287155 22.413947 22.451362 22.511480 22.535676 22.545664 22.558062 22.568920 22.569563 22.625506 22.641225 22.652488 22.663270 22.670613 22.683416 22.695967 22.761189 22.770118 22.778436 31.440888 31.539400 31.548330 191.740142 191.791240 121.095911 121.095797 22.045226 22.046056 22.045581 15.955731 15.953415 15.954128 15.953967 15.953936 15.954667 15.953530 15.954348 15.953309 15.954482 15.955985 15.955684 15.954693 15.955523 15.956078 15.955316 15.954630 15.956484 15.955949 15.955395 18.392573 18.391942 17.454558 17.451824 17.459342 17.459936 17.471993 17.472065 2.001223 1.882719 1.644677 1.632169 1.677852 1.687174 1.750839 1.987175 1.713887 1.662007 1.672817 1.724973 1.858805 1.973671 1.703807 1.565074 1.524790 1.621240 1.515594 1.592915 1.603832 1.689286 1.342770 1.306453 1.459611 1.396961 1.404112 1.348150 1.525436 1.478438 1.436607 1.290112 1.303696 1.287602 1.326259 1.462234 1.497307 1.185873 1.401965 1.639929 1.274276 1.264981 1.194022 1.454306 1.451333 1.605470 1.209119 1.631413 1.608688 1.393994 1.306905 1.461397 1.462461 1.520450 1.280853 1.578841 1.754460 1.515324 1.599816 1.716569 1.666027 1.474654 1.523162 1.582596 1.535555 1.499534 1.991283 1.801259 1.897909 1.985449 2.500464 2.554352 1.750298 1.713072 1.765860 1.370252 1.807751 1.478162 1.329295 1.336465 1.314694 1.275663 1.190622 1.391491 1.447457 1.272998 1.562061 1.248939 1.783866 1.273606 1.532428 2.217601 1.249921 1.412709 1.250032 1.294923 1.173631 1.342456 1.248179 1.155563 1.359153 1.418282 1.563799 1.372291 1.343083 1.515513 1.343847 1.577637 1.370737 1.437806 1.589792 1.565049 1.825154 1.649702 1.509126 1.386474 1.689439 1.678024 1.637559 1.536889 1.648546 2.061094 1.556110 1.542177 1.748377 1.831812 1.800240 2.097122 1.939630 1.834239 1.687041 1.788270 2.055934 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0.25136 0.51461 0.24586 0.48730 0.17595 0.51425 0.24271 0.51214 0.23101 0.51529 0.25589 0.51547 0.25501 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 S N N N C C C 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 0.209295 0.195212 0.001527 -0.345679 0.013609 0.451273 0.407653 -0.086782 -0.347665 -0.346978 -0.345758 -0.395372 -0.286008 -0.273024 -0.242111 -0.251716 -0.228770 -0.228257 -0.305922 0.355355 -0.200782 -0.273184 -0.332187 -0.242566 -0.212304 0.277335 0.289691 0.248755 0.253587 0.234151 0.239636 0.233470 0.239538 0.336745 0.243040 0.256846 0.228823 0.229524 0.00000 4.40949590e-01 9.77943919e-01 2.74727691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1208 2.4857 0.6983 2.8147 -137.8648 -135.1871 -164.2768 0.3241 -1.0469 -1.8958 7.9114 10.5891 -18.5005 0.3241 -1.0469 -1.8958 -76.8495 -33.0305 30.2581 47.8935 -45.0872 -23.6965 6.1477 -13.0179 34.2920 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AuxInfo=1/0/N:15,16,25,17,18,24,11,12,23,13,14,22,6,7,20,9,10,19,8,21,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38SSN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s3s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s2;s5s19;s2s4s5;s19;s20;s22;s23s24;s11;s12;s13;s14;s15;s16;s17;s18;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000275271 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H13N3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.3640999999997 0 1 AuxInfo=1/0/N:15,16,25,17,18,24,11,12,23,13,14,22,6,7,20,9,10,19,8,21,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38SSN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s3s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s2;s5s19;s2s4s5;s19;s20;s22;s23s24;s11;s12;s13;s14;s15;s16;s17;s18;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1240.inp" -scrdir="/scratch/" chk=000275271-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 000275271 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 32 14 14 14 12 12 12 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 31.9720718 31.9720718 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 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 0 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000041 0.023876 0.005742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.9214490657 292 676 292 93 93 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 0 346.3640999999997 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2.828224 4.198596 4.950729 1.423002 3.812408 2.524073 2.438968 4.441801 0.000000 4.148902 4.974562 3.125979 2.962852 5.267964 3.795911 1.429027 2.546997 4.404866 2.438881 4.853364 0.000000 2.779148 8.783416 4.787699 6.065044 7.376618 2.469394 4.424075 3.835699 1.414211 4.101000 2.824325 5.764672 0.000000 2.772057 7.217640 4.946391 5.154084 7.546753 4.433851 2.473574 3.843336 4.096710 1.415174 5.811254 2.816318 5.268282 0.000000 4.649725 8.173029 4.204899 5.581566 6.157562 2.462831 4.986629 3.819729 2.817829 5.351412 1.406594 6.108964 2.447462 6.688568 0.000000 4.645679 5.792505 4.502079 4.205832 6.522311 4.976364 2.475556 3.843839 5.316532 2.822996 6.125286 1.408062 6.642227 2.442887 7.302165 0.000000 4.104716 9.063793 5.018143 6.386230 7.275754 2.848669 5.235328 4.334399 2.442256 5.214605 2.445694 6.495444 1.410036 6.460410 1.417116 7.526787 0.000000 4.100000 6.863620 5.255854 5.152681 7.557457 5.239556 2.860298 4.352450 5.197049 2.448263 6.537244 2.443809 6.439593 1.409184 7.561257 1.415495 7.520460 0.000000 8.949537 1.819583 4.891449 3.864090 2.413075 7.231438 6.744674 6.133181 8.463736 7.996524 7.298886 6.450036 9.568402 8.793347 8.542633 7.415698 9.602592 8.529078 0.000000 8.533102 2.682865 4.276139 3.600681 1.408434 6.481635 6.485325 5.598135 7.779925 7.771043 6.314570 6.403602 8.754310 8.748389 7.468739 7.558499 8.616729 8.650885 1.436631 0.000000 6.501706 1.882591 2.395203 1.384849 1.311029 4.760915 4.298960 3.610392 5.985901 5.578112 4.999747 4.219954 7.144637 6.504648 6.329197 5.385220 7.290292 6.418805 2.523813 2.250774 0.000000 10.316998 2.901790 6.296454 5.252521 3.724261 8.631238 8.108307 7.536674 9.859417 9.344519 8.660577 7.740075 10.952091 10.081792 9.873918 8.616962 10.957825 9.745630 1.405916 2.484202 3.927345 0.000000 9.618547 4.033667 5.354196 4.889616 2.501927 7.375149 7.705458 6.682923 8.692063 8.989054 6.971792 7.693190 9.524476 10.036509 7.971544 8.892210 9.202774 9.990133 2.459285 1.414853 3.599277 2.868437 0.000000 11.213274 4.168357 7.051872 6.188252 4.234531 9.299551 9.096214 8.353984 10.573475 10.362811 9.127706 8.821113 11.555605 11.203150 10.236012 9.794558 11.401724 10.938792 2.419407 2.830040 4.807554 1.415517 2.461869 0.000000 10.898781 4.608652 6.652868 6.036604 3.761389 8.745584 8.918378 7.983556 10.051170 10.203083 8.379133 8.798003 10.909073 11.180042 9.377242 9.912759 10.603668 11.044500 2.803462 2.436599 4.676228 2.464591 1.410138 1.419388 0.000000 5.009627 6.223801 2.522066 3.780008 4.126200 2.161708 4.088227 2.702408 3.421013 4.997596 1.093934 4.890916 3.917941 6.339277 2.183843 6.248552 3.445496 6.876938 6.513984 5.449141 4.355148 7.844627 6.031799 8.236121 7.439814 0.000000 5.023562 4.365091 2.923623 2.544755 4.597518 4.077021 2.185616 2.761982 4.964146 3.432713 4.875552 1.095673 6.283711 3.909385 6.207042 2.163760 6.813732 3.430342 5.721186 5.664360 3.608791 6.989733 6.925327 8.029568 7.999242 4.670555 0.000000 2.878253 9.656201 5.742625 6.961991 8.384176 3.457367 5.075568 4.712426 2.178391 4.463364 3.919488 6.418530 1.095191 5.443477 3.442987 7.132284 2.179079 6.720551 10.519959 9.756101 8.087776 11.901619 10.552274 12.541770 11.926356 5.013068 7.056449 0.000000 2.866256 8.201495 5.871588 6.152418 8.526237 5.086726 3.459783 4.716118 4.463682 2.175558 6.469895 3.911016 5.451222 1.095211 7.188103 3.437381 6.752390 2.176677 9.785212 9.736688 7.500395 11.067032 11.014923 12.192346 12.165966 7.116196 5.003151 5.405043 0.000000 5.744329 8.655599 4.868322 6.206043 6.404195 3.451673 5.935094 4.693319 3.912783 6.401170 2.170571 6.967327 3.440018 7.738009 1.094960 8.204985 2.182665 8.553646 8.815577 7.626401 6.777782 10.090116 7.943517 10.307663 9.330208 2.518583 6.941138 4.349312 8.263641 0.000000 5.739062 5.852672 5.196459 4.695951 6.858886 5.912966 3.462192 4.716863 6.352752 3.917280 6.967121 2.171040 7.670680 3.436897 8.182862 1.094814 8.493954 2.183283 7.483240 7.763161 5.706388 8.585996 9.098287 9.798204 10.021688 6.972918 2.484906 8.185821 4.345219 9.030812 0.000000 4.949437 10.110906 6.086036 7.459118 8.230799 3.943858 6.302406 5.429598 3.433656 6.194739 3.439966 7.560943 2.171610 7.382220 2.186159 8.555207 1.095207 8.486123 10.580190 9.540905 8.320146 11.916154 10.037145 12.294159 11.431502 4.356474 7.886074 2.505391 7.578854 2.520941 9.524615 0.000000 4.943045 7.632840 6.330638 6.146137 8.539718 6.307193 3.955159 5.447242 6.176697 3.438758 7.608242 3.438789 7.360477 2.172068 8.596433 2.184826 8.488861 1.094940 9.352644 9.575724 7.362598 10.509597 10.935884 11.750681 11.938735 7.960039 4.336781 7.543848 2.504226 9.594893 2.523126 9.419430 0.000000 5.041730 2.808538 2.106691 1.029500 3.308654 4.054064 2.600145 2.596539 5.007499 3.793640 4.845931 2.378157 6.358891 4.524590 6.223354 3.428694 6.874415 4.371384 4.273536 4.316412 2.080714 5.587964 5.679546 6.680721 6.716100 4.578187 2.127598 7.158945 5.535061 6.948588 3.888109 7.964745 5.305040 0.000000 10.781737 3.132358 6.946944 5.780298 4.599137 9.307192 8.523111 8.116783 10.485457 9.710567 9.461403 8.040661 11.643914 10.319727 10.718763 8.769189 11.748970 9.881352 2.186347 3.481190 4.556450 1.094216 3.962629 2.184287 3.456561 8.692574 7.324704 12.557973 11.288948 11.000619 8.645642 12.735845 10.558530 5.938122 0.000000 9.548597 4.846167 5.348857 5.162671 2.755982 7.126607 7.809191 6.641595 8.444390 9.072280 6.529570 7.934598 9.141535 10.214449 7.394734 9.215230 8.673640 10.276447 3.447823 2.167596 4.026659 3.962109 1.093794 3.462319 2.193323 5.560947 7.190523 10.186188 11.171492 7.242013 9.500183 9.435910 11.270006 6.064238 5.056320 0.000000 12.271176 5.067523 8.137661 7.241752 5.329556 10.392402 10.141859 9.434272 11.660171 11.400158 10.217752 9.820833 12.642958 12.201889 11.313149 10.741368 12.483394 11.893027 3.413194 3.925164 5.867692 2.172861 3.449440 1.095178 2.182725 9.320035 9.021627 13.624834 13.188095 11.361396 10.690066 13.366100 12.668765 7.685463 2.506429 4.364815 0.000000 11.763262 5.702850 7.523790 7.014652 4.663070 9.508268 9.861924 8.852713 10.816838 11.145831 9.017421 9.786913 11.587442 12.167361 9.914778 10.933871 11.175495 12.067132 3.898671 3.429036 5.679468 3.450650 2.170365 2.178845 1.095286 8.053945 8.976562 12.614478 13.148010 9.759119 11.052399 11.940786 12.978305 7.742239 4.353259 2.526497 2.505515 0.000000 C20H13N3S2 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 0 346.3640999999997 AuxInfo=1/0/N:15,16,25,17,18,24,11,12,23,13,14,22,6,7,20,9,10,19,8,21,5,3,4,1,2/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38SSN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s3s6s7;s1s6;s1s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s2;s5s19;s2s4s5;s19;s20;s22;s23s24;s11;s12;s13;s14;s15;s16;s17;s18;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3369255 0.0988067 0.0793033 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= 17020 NPrTT= 86467 LenC2= 13581 LenP2D= 41581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.09D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 275 276 276 276 276 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1728.43947958763 -1728.10875286946 0.330726718174 -1728.68148411440 -0.572731244949 -1728.76593769149 -0.084453577086 -1728.86514584952 -0.099208158028 -1728.87366354594 -0.008517696417 -1728.87566374662 -0.002000200685 -1728.87572056402 -0.000056817404 -1728.87584826006 -0.000127696037 -1728.87585246984 -0.000004209779 -1728.87609217329 -0.000239703453 -1728.87609061447 0.000001558818 -1728.87609275532 -0.000002140843 -1728.87609289830 -0.000000142979 -1728.87609297544 -0.000000077146 -1728.87609297947 -0.000000004028 -1728.87609297979 -0.000000000319 -1728.87609297983 -0.000000000037 -1728.87609297985 -0.000000000024 -1728.87609298 19 1.722089530675e+03 -8.402799330584e+03 2.779912257864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855161. IVT= 278398 IEndB= 278398 NGot= 939524096 MDV= 24245668 LenX= 24245668 LenY= 24159963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927588379. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.71D+03 3.24D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 3.92D+02 3.22D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.04D+00 1.55D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.16D-03 3.79D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 105 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 5.35D-07 4.32D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 25 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.59D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 5.16D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 501.304 4.607 337.097 21.048 8.762 129.395 936.368 18.452 709.593 85.265 36.438 242.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4297.300S 2018-04-26T05:55:51.000+02:00 -88.11854 -88.11375 -14.08082 -14.04819 -14.00267 -10.00514 -9.96345 -9.96308 -9.95222 -9.94789 -9.94571 -9.94403 -9.93293 -9.93255 -9.93156 -9.93074 -9.92809 -9.91931 -9.91744 -9.91680 -9.91179 -9.91124 -9.90992 -9.90828 -9.90782 -7.71976 -7.71545 -5.74182 -5.73842 -5.73808 -5.73341 -5.73015 -5.72499 -0.95966 -0.88888 -0.82673 -0.79892 -0.78923 -0.77209 -0.74463 -0.72969 -0.71054 -0.69612 -0.69290 -0.67602 -0.65901 -0.64816 -0.60769 -0.58273 -0.57750 -0.56458 -0.55360 -0.54063 -0.53191 -0.52165 -0.49814 -0.48507 -0.46683 -0.44172 -0.43647 -0.43416 -0.42902 -0.42393 -0.41619 -0.41059 -0.39874 -0.39193 -0.38950 -0.38740 -0.38112 -0.37276 -0.35875 -0.35540 -0.35184 -0.34433 -0.33860 -0.32580 -0.32329 -0.31399 -0.30812 -0.30371 -0.30230 -0.28105 -0.27327 -0.26774 -0.24827 -0.24486 -0.24258 -0.22808 -0.22500 -0.21038 -0.20302 -0.18033 -0.09669 -0.06329 -0.05778 -0.04585 -0.04311 -0.03829 -0.03577 -0.00947 -0.00586 0.00892 0.02251 0.02548 0.06741 0.07921 0.09360 0.10386 0.10496 0.11135 0.11362 0.11914 0.12732 0.13195 0.13262 0.13613 0.13976 0.14197 0.14596 0.15271 0.15797 0.16609 0.18251 0.18869 0.20414 0.20683 0.21222 0.21627 0.22100 0.23202 0.23785 0.24299 0.24583 0.25099 0.26143 0.26261 0.26835 0.26992 0.27318 0.27949 0.28561 0.30016 0.30235 0.31343 0.31805 0.32817 0.32935 0.33341 0.33612 0.33943 0.34293 0.34377 0.35043 0.35099 0.35452 0.35804 0.36001 0.36218 0.36760 0.36997 0.37305 0.37608 0.38480 0.38802 0.39066 0.39775 0.40166 0.40385 0.40474 0.40703 0.41127 0.41511 0.41835 0.42398 0.43266 0.44014 0.44218 0.44847 0.45441 0.46532 0.46837 0.48105 0.49165 0.49680 0.50040 0.50653 0.51304 0.51506 0.52013 0.53106 0.53785 0.55450 0.55859 0.57101 0.58139 0.59806 0.60324 0.60399 0.60821 0.61472 0.62385 0.62558 0.63647 0.64014 0.65087 0.65797 0.66248 0.67948 0.69634 0.70034 0.70489 0.71634 0.72047 0.73035 0.76456 0.78947 0.79567 0.80918 0.84758 0.86597 0.88715 0.89002 0.89781 0.90733 0.91871 0.92123 0.93144 0.95197 0.95428 0.96293 0.97617 0.98272 0.98510 1.00336 1.00722 1.02910 1.06485 1.09849 1.10792 1.11700 1.12296 1.13184 1.13870 1.16068 1.17482 1.19150 1.20280 1.21933 1.22470 1.27223 1.28614 1.29924 1.36344 1.44905 1.45059 1.46387 1.49026 1.53172 5.08965 5.11473 5.11830 5.14402 5.20871 5.26878 7.47111 7.51769 22.25544 22.28716 22.41395 22.45136 22.51148 22.53568 22.54566 22.55806 22.56892 22.56956 22.62551 22.64123 22.65249 22.66327 22.67062 22.68342 22.69597 22.76119 22.77012 22.77844 31.44089 31.53940 31.54833 191.74013 191.79125 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 S N N N C C C 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 0.209153 0.195301 0.001523 -0.345632 0.013667 0.451132 0.407736 -0.086744 -0.347410 -0.346959 -0.345740 -0.395478 -0.286058 -0.272990 -0.242116 -0.251694 -0.228795 -0.228263 -0.305846 0.355278 -0.200912 -0.273191 -0.332179 -0.242592 -0.212301 0.277338 0.289692 0.248762 0.253575 0.234156 0.239621 0.233471 0.239550 0.336702 0.243041 0.256841 0.228831 0.229527 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 S S N N N C C C C C C C C C C C C C C C C C C C C 0.209153 0.195301 0.001523 -0.008930 0.013667 0.451132 0.407736 -0.086744 -0.347410 -0.346959 -0.068402 -0.105786 -0.037295 -0.019415 -0.007960 -0.012073 0.004675 0.011287 -0.305846 0.355278 -0.200912 -0.030150 -0.075338 -0.013761 0.017227 0.00000 -5.18303901e-01 -9.26146303e-01 3.16060739e-01 5.01303735e+02 4.60672900e+00 3.37097040e+02 2.10478763e+01 8.76206651e+00 1.29395236e+02 -4.5614 -0.0017 -0.0017 -0.0010 2.7262 8.5032 20.9034 31.4444 33.4136 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 20.8280 31.4387 33.3684 52.5058 87.1142 101.9782 127.9836 158.4275 166.3997 180.1369 191.9277 220.1362 256.8130 287.3827 315.4168 324.0455 334.2576 367.5162 402.7851 428.0348 431.3598 432.0113 444.1675 449.3419 477.1819 482.6242 510.9978 515.4743 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