Gaussian 09 GINC-KIMIK2030 CBGUSER 000282936 EM64L-G09RevD.01 30-Mar-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 342.39369999999974 0 1 AuxInfo=1/0/N:22,23,21,20,16,17,11,12,14,15,18,19,7,10,13,6,8,9,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40SSSON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s5s6;s2s3s6;s5;s7;s7;s4;s10;s10;s11;s12;s13s14;s13s15;s16s17;s4;s21;s3;s11;s12;s14;s15;s18;s19;s16;s17;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23899.inp" -scrdir="/scratch/" chk=000282936.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 000282936 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 16 14 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 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 1 1 2 3 3 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 23 23 2 8 9 9 23 13 21 8 10 7 8 9 11 12 14 15 16 24 17 25 18 19 18 26 19 27 20 30 20 31 28 29 32 22 33 34 35 36 37 38 39 40 2.0863 1.814 1.7425 1.7406 1.8023 1.3719 1.4652 1.2726 1.4229 1.4786 1.4784 1.3446 1.4037 1.4042 1.4062 1.4137 1.3973 1.0897 1.397 1.09 1.4014 1.4132 1.3963 1.0916 1.3866 1.0914 1.3986 1.0889 1.3989 1.0889 1.0848 1.0885 1.0884 1.5157 1.1034 1.1033 1.0957 1.0993 1.0994 1.0964 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 9 13 8 7 7 8 6 6 11 1 1 5 2 2 3 5 5 14 7 7 16 7 7 17 4 4 18 10 10 18 10 10 19 11 11 20 12 12 20 13 13 14 13 13 15 16 16 17 4 4 4 22 22 33 21 21 21 35 35 36 3 3 3 38 38 39 1 2 3 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 9 23 21 10 8 9 9 11 12 12 5 6 6 3 6 6 14 15 15 16 24 24 17 25 25 18 19 19 18 26 26 19 27 27 20 30 30 20 31 31 14 28 28 15 29 29 17 32 32 22 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 96.1551 94.5808 104.7319 118.2681 126.867 117.8469 123.7465 118.4007 120.1726 119.7386 120.0887 123.7136 111.1779 125.1014 111.0825 119.2484 129.6322 116.8015 122.5934 120.411 119.7533 119.9458 120.2918 119.7317 120.0441 120.2238 125.5986 112.7448 121.6564 120.1662 119.7446 120.089 119.8445 120.3022 119.8463 120.2077 119.7721 120.018 120.2237 119.7754 120.0004 118.7885 121.6876 119.5235 119.1222 119.2634 121.6143 119.9892 120.0093 119.9999 103.0166 108.3843 108.3707 112.8752 112.8846 110.8395 111.435 111.2653 111.2517 108.1341 108.1247 106.4225 112.2731 107.3836 112.2333 108.1631 108.3983 108.237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 1 1 23 23 9 9 9 21 21 13 13 13 10 10 8 8 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 11 11 5 5 15 15 5 5 14 14 7 7 24 24 7 7 25 25 4 4 19 19 4 4 18 18 10 10 26 26 10 10 27 27 11 11 30 30 12 12 31 31 4 4 4 33 33 33 34 34 34 1 1 1 2 2 3 3 3 3 3 4 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 2 8 8 9 9 9 9 23 23 23 13 13 21 21 21 8 8 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 5 6 3 6 2 6 38 39 40 18 19 22 33 34 1 6 14 15 11 12 11 12 1 5 1 5 2 3 2 3 16 24 16 24 17 25 17 25 18 26 18 26 19 27 19 27 20 30 20 30 20 31 20 31 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 29 17 32 17 32 16 32 16 32 35 36 37 35 36 37 35 36 37 5.0407 174.4801 -6.4432 174.8773 -3.1235 134.0068 -48.2583 -52.8342 -171.5984 69.57 -0.1308 -179.9697 -179.8427 -60.0235 60.3335 -1.3669 179.6855 132.5858 -52.4633 -64.9 114.9679 116.0014 -64.1307 -173.4486 5.6126 5.6994 -175.2394 177.9248 0.3472 -1.1691 -178.7468 -179.2853 1.804 0.8472 -178.0634 179.4285 -0.8077 -0.7035 179.0604 176.3001 -3.8781 1.2324 -178.9458 -175.446 3.5963 -0.6722 178.3701 -0.3641 -179.834 178.5427 -0.9271 0.0759 179.8393 -179.6875 0.0759 -179.8948 -0.1288 -0.0693 179.6967 -179.5343 0.3783 0.6195 -179.4678 -0.8523 179.3765 179.3265 -0.4447 -0.2417 179.8477 -179.2884 0.801 -0.2617 -179.8104 179.2068 -0.3418 0.4067 179.9554 -179.3562 0.1925 179.9429 -59.287 59.1941 63.2716 -175.9583 -57.4772 -63.3975 57.3726 175.8537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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= 17020 NPrTT= 83967 LenC2= 13413 LenP2D= 40250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.16D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00343 0.00480 0.00559 0.00864 0.00918 0.01213 0.01692 0.01785 0.01826 0.01893 0.02004 0.02041 0.02050 0.02063 0.02080 0.02083 0.02091 0.02093 0.02099 0.02106 0.02112 0.02116 0.02122 0.02139 0.02150 0.02241 0.02338 0.02762 0.03044 0.03535 0.05518 0.05723 0.05778 0.05790 0.09842 0.10253 0.10877 0.11188 0.13609 0.15147 0.15853 0.15991 0.15995 0.16000 0.16000 0.16002 0.16004 0.16009 0.16018 0.16019 0.16063 0.16116 0.16161 0.16848 0.20592 0.21915 0.22005 0.22042 0.22241 0.22509 0.23166 0.23558 0.24238 0.24888 0.25000 0.25037 0.25230 0.25297 0.25750 0.25831 0.26434 0.27747 0.30157 0.30511 0.31742 0.32726 0.33317 0.33327 0.33752 0.33777 0.33810 0.34083 0.34148 0.34359 0.34629 0.34695 0.34813 0.34877 0.34940 0.34968 0.34991 0.35036 0.35271 0.35506 0.36049 0.36820 0.40367 0.41100 0.41617 0.41639 0.42473 0.44240 0.44710 0.45227 0.45439 0.45763 0.45902 0.46732 0.48816 0.52641 0.57626 0.62289 0.80072 RFO step: Lambda=-2.14236851D-08. 1 2 0.00144806 0.00000092 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 A68 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 4.33736 3.61987 3.41238 3.45219 3.58295 2.64540 2.79337 2.44664 2.64435 2.82769 2.79497 2.60549 2.68328 2.68248 2.69248 2.70793 2.66764 2.06814 2.66937 2.06839 2.68381 2.68071 2.65705 2.06829 2.65160 2.07085 2.67388 2.07075 2.67225 2.07052 2.06661 2.06772 2.07091 2.88368 2.09627 2.09646 2.08847 2.08483 2.08474 2.07771 2.08077 2.07749 1.63332 1.59994 1.74063 2.05813 2.33254 2.06522 2.13032 2.08764 2.10429 2.10221 2.07669 2.16615 1.97074 2.14595 1.92110 2.13185 2.23004 2.01851 2.21009 2.05457 2.10262 2.08362 2.09690 2.10287 2.08406 2.09621 2.17699 2.01618 2.09000 2.12715 2.04988 2.10615 2.10808 2.11039 2.06466 2.09863 2.08890 2.09565 2.09817 2.08850 2.09650 2.08398 2.11609 2.08311 2.10255 2.06808 2.11254 2.08732 2.09794 2.09790 1.86393 1.90776 1.90802 1.94375 1.94325 1.89659 1.92098 1.93150 1.93154 1.89386 1.89407 1.89090 1.90740 1.84650 1.90524 1.92838 1.94276 1.93086 0.03238 3.12259 -0.04622 -3.13919 -0.01743 1.94177 -1.17858 -1.00722 -3.08366 1.12128 -0.00732 3.13038 -3.13536 -1.03053 1.04344 -0.00442 -3.11614 -3.10012 0.04579 -0.98701 2.15529 2.16045 -0.98044 -3.08989 0.02485 0.04598 -3.12246 3.12100 -0.04416 -0.01465 3.10337 -3.12837 0.02367 0.01253 -3.11862 3.13325 -0.01810 -0.00765 3.12419 3.13726 -0.00741 -0.00825 3.13027 -3.13856 0.01419 0.00743 -3.12301 -0.00758 3.13697 3.12349 -0.01516 -0.00221 3.13377 -3.13397 0.00200 3.13938 0.00082 0.00183 -3.13673 -3.14048 -0.00359 -0.00257 3.13432 0.00371 -3.14085 -3.13471 0.00391 -0.00218 -3.13896 3.12854 -0.00823 -0.00241 -3.13712 3.13622 0.00151 0.00728 -3.14119 -3.12867 0.00604 -3.13989 -1.04666 1.04976 1.06163 -3.12832 -1.03191 -1.05819 1.03505 3.13146 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00017 -0.00011 0.00143 0.00134 0.00005 0.00006 -0.00001 0.00000 -0.00007 0.00018 -0.00002 0.00024 -0.00005 -0.00014 -0.00011 -0.00020 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00018 -0.00006 -0.00010 0.00013 0.00037 0.00004 0.00028 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00008 0.00011 -0.00004 -0.00003 -0.00010 -0.00009 0.00000 -0.00003 0.00004 0.00001 0.00004 0.00003 -0.00020 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00007 0.00014 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00014 -0.00001 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-0.00001 0.00003 0.00008 0.00011 0.00016 -0.00008 -0.00006 -0.00015 -0.00014 0.00005 -0.00001 0.00006 0.00000 0.00004 0.00002 -0.00030 -0.00031 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 4.33744 3.62001 3.41238 3.45222 3.58294 2.64541 2.79337 2.44665 2.64438 2.82771 2.79494 2.60549 2.68328 2.68248 2.69246 2.70792 2.66764 2.06813 2.66936 2.06838 2.68380 2.68071 2.65706 2.06829 2.65160 2.07084 2.67387 2.07075 2.67224 2.07052 2.06660 2.06772 2.07091 2.88368 2.09627 2.09646 2.08848 2.08482 2.08474 2.07771 2.08077 2.07749 1.63329 1.59996 1.74049 2.05812 2.33243 2.06524 2.13029 2.08764 2.10428 2.10221 2.07670 2.16611 1.97076 2.14599 1.92115 2.13186 2.22997 2.01854 2.21005 2.05459 2.10261 2.08362 2.09690 2.10286 2.08407 2.09621 2.17699 2.01618 2.09000 2.12714 2.04991 2.10613 2.10808 2.11036 2.06469 2.09863 2.08890 2.09564 2.09817 2.08850 2.09650 2.08398 2.11610 2.08310 2.10255 2.06810 2.11252 2.08732 2.09794 2.09790 1.86394 1.90774 1.90802 1.94375 1.94324 1.89659 1.92098 1.93150 1.93155 1.89385 1.89407 1.89091 1.90739 1.84657 1.90521 1.92837 1.94277 1.93083 0.03206 3.12255 -0.04588 -3.13885 -0.01712 1.94132 -1.17900 -1.00727 -3.08374 1.12121 -0.00738 3.13024 -3.13534 -1.03050 1.04346 -0.00408 -3.11621 -3.09839 0.04754 -0.98707 2.15527 2.16032 -0.98053 -3.09017 0.02494 0.04578 -3.12230 3.12095 -0.04425 -0.01478 3.10321 -3.12836 0.02369 0.01250 -3.11863 3.13325 -0.01810 -0.00761 3.12422 3.13712 -0.00755 -0.00841 3.13011 -3.13846 0.01462 0.00754 -3.12255 -0.00758 3.13696 3.12347 -0.01517 -0.00223 3.13375 -3.13399 0.00199 3.13941 0.00090 0.00194 -3.13657 -3.14056 -0.00365 -0.00272 3.13418 0.00376 -3.14085 -3.13466 0.00392 -0.00215 -3.13893 3.12825 -0.00854 -0.00238 -3.13711 3.13624 0.00152 0.00727 -3.14119 -3.12869 0.00604 -3.13994 -1.04671 1.04972 1.06158 -3.12837 -1.03194 -1.05822 1.03501 3.13143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000008 0.008034 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.156157e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 23 23 2 8 9 9 23 13 21 8 10 7 8 9 11 12 14 15 16 24 17 25 18 19 18 26 19 27 20 30 20 31 28 29 32 22 33 34 35 36 37 38 39 40 2.2952 1.9156 1.8058 1.8268 1.896 1.3999 1.4782 1.2947 1.3993 1.4964 1.479 1.3788 1.4199 1.4195 1.4248 1.433 1.4117 1.0944 1.4126 1.0945 1.4202 1.4186 1.4061 1.0945 1.4032 1.0958 1.415 1.0958 1.4141 1.0957 1.0936 1.0942 1.0959 1.526 1.1093 1.1094 1.1052 1.1032 1.1032 1.0995 1.1011 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 9 13 8 7 7 8 6 6 11 1 1 5 2 2 3 5 5 14 7 7 16 7 7 17 4 4 18 10 10 18 10 10 19 11 11 20 12 12 20 13 13 14 13 13 15 16 16 17 4 4 4 22 22 33 21 21 21 35 35 36 3 3 3 38 38 39 1 2 3 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 9 23 21 10 8 9 9 11 12 12 5 6 6 3 6 6 14 15 15 16 24 24 17 25 25 18 19 19 18 26 26 19 27 27 20 30 30 20 31 31 14 28 28 15 29 29 17 32 32 22 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 93.5825 91.6699 99.7307 117.9221 133.6449 118.3283 122.0582 119.6127 120.5669 120.4476 118.9855 124.1115 112.9153 122.9539 110.0707 122.1459 127.7721 115.6523 126.6291 117.7182 120.4711 119.3824 120.1438 120.4855 119.4079 120.1042 124.7326 115.5189 119.7482 121.8768 117.4494 120.6735 120.7844 120.9162 118.2965 120.2428 119.6852 120.0718 120.2164 119.6623 120.1205 119.4033 121.2429 119.3535 120.4674 118.4925 121.0395 119.5947 120.2031 120.201 106.7952 109.3064 109.3214 111.3685 111.34 108.6668 110.0643 110.6667 110.6691 108.5099 108.5223 108.3408 109.2859 105.7968 109.1621 110.488 111.3122 110.63 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 1 1 23 23 9 9 9 21 21 13 13 13 10 10 8 8 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 11 11 5 5 15 15 5 5 14 14 7 7 24 24 7 7 25 25 4 4 19 19 4 4 18 18 10 10 26 26 10 10 27 27 11 11 30 30 12 12 31 31 4 4 4 33 33 33 34 34 1 1 1 2 2 3 3 3 3 3 4 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 2 8 8 9 9 9 9 23 23 23 13 13 21 21 21 8 8 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 5 6 3 6 2 6 38 39 40 18 19 22 33 34 1 6 14 15 11 12 11 12 1 5 1 5 2 3 2 3 16 24 16 24 17 25 17 25 18 26 18 26 19 27 19 27 20 30 20 30 20 31 20 31 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 29 17 32 17 32 16 32 16 32 35 36 37 35 36 37 35 36 1.8552 178.9112 -2.648 -179.8621 -0.9986 111.2551 -67.5276 -57.7097 -176.6809 64.2444 -0.4196 179.3576 -179.6431 -59.0449 59.7845 -0.2531 -178.5415 -177.6238 2.6234 -56.5516 123.4889 123.7845 -56.175 -177.0378 1.4236 2.6345 -178.904 178.8201 -2.5304 -0.8396 177.8099 -179.2423 1.3564 0.7178 -178.6835 179.5219 -1.0371 -0.4382 179.0028 179.7515 -0.4244 -0.4726 179.3515 -179.826 0.813 0.4257 -178.9353 -0.4342 179.7349 178.9625 -0.8683 -0.1265 179.5518 -179.5635 0.1148 179.8735 0.0468 0.1051 -179.7216 -179.9365 -0.2057 -0.1474 179.5834 0.2128 -179.9572 -179.6057 0.2243 -0.125 -179.8489 179.2523 -0.4715 -0.1379 -179.744 179.6923 0.0862 0.4169 -179.977 -179.2599 0.3462 -179.9026 -59.9689 60.1467 60.8266 -179.2396 -59.124 -60.6298 59.3039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.39369999999974 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6.096193 10.805954 12.022154 4.401284 4.784980 11.689981 1.525976 0.000000 5.494081 4.040188 1.896013 11.165513 5.673713 3.474746 3.532610 4.763444 2.846574 7.004172 4.001525 3.939415 9.792012 7.840248 7.795285 4.735198 4.687814 9.197581 9.153630 5.043579 12.023010 13.436445 0.000000 4.676926 5.174163 4.796206 7.622133 2.774082 2.738514 2.176883 2.978075 3.835263 3.803212 1.094412 3.437100 6.285761 4.079465 5.017785 2.177646 3.918640 5.384800 6.122514 3.442819 8.197770 9.673189 4.255272 0.000000 5.153607 4.565248 3.082655 9.790706 4.423215 2.736074 2.176889 3.884954 3.005994 5.708420 3.437502 1.094542 8.423505 6.337851 6.686763 3.918317 2.178154 7.688895 7.973824 3.442392 10.517889 11.962922 4.147156 4.339985 0.000000 5.299769 6.907834 7.457799 4.666556 2.551666 4.658580 4.390044 3.828817 6.011568 2.160012 3.862128 5.242933 3.439590 1.094492 3.428546 4.346045 5.604933 2.178309 3.908640 5.213608 4.982774 6.505851 7.530599 3.561204 5.918284 0.000000 2.414438 4.709367 6.920928 4.534927 2.836827 4.443041 5.479075 2.992950 5.095376 2.206334 5.807456 6.512586 3.430023 3.451766 1.095845 7.047567 7.637186 3.930272 2.151173 7.877794 5.861620 6.934058 7.508102 5.325142 6.618684 4.348478 0.000000 6.805996 8.790486 9.794208 2.793324 4.553913 6.925692 6.854437 5.818565 8.211388 3.455388 6.325729 7.694974 2.196380 2.163436 3.928307 6.739802 8.034336 1.093601 3.455047 7.599232 2.602216 4.118420 9.890429 5.881636 8.289371 2.500512 5.023816 0.000000 4.883973 7.173547 9.374474 2.561454 4.700249 6.764255 7.581470 5.286058 7.548042 3.463656 7.653981 8.594837 2.165759 3.908350 2.179322 8.715434 9.549395 3.437145 1.094191 9.610696 4.036873 4.769632 9.856139 7.073781 8.787493 5.002678 2.486992 4.349569 0.000000 7.046212 7.350984 6.160890 8.988258 4.785913 4.705265 3.447663 5.207112 5.738684 5.646849 2.173861 3.919599 7.751890 5.381030 7.028427 1.095796 3.439719 6.542151 7.952240 2.180993 9.204180 10.711751 5.420954 2.503958 5.014094 4.450546 7.530381 6.656763 8.998534 0.000000 7.368922 6.938374 4.954067 10.877562 5.891181 4.703998 3.447822 5.770767 5.224417 7.064057 3.919957 2.174333 9.557585 7.235293 8.295064 3.440044 1.095671 8.529386 9.442963 2.180636 11.308594 12.805718 5.351202 5.014201 2.503802 6.483219 8.488110 8.845470 10.391164 4.348522 0.000000 8.125854 8.055413 6.231814 10.537150 6.042523 5.436577 3.940262 6.280869 6.272788 7.050951 3.444124 3.444069 9.280746 6.847863 8.447329 2.182472 2.181673 8.047746 9.446132 1.095881 10.731292 12.250256 5.895158 4.348683 4.348428 5.877179 8.872263 8.136637 10.493650 2.515343 2.515196 0.000000 8.249545 10.409096 11.746061 2.121288 6.450399 8.866479 8.949099 7.627085 10.075393 5.174009 8.577221 9.707375 2.747033 4.184171 5.096518 9.020274 10.096160 2.842230 4.066608 9.778491 1.109300 2.189227 12.020271 8.159798 10.165046 4.727633 6.085776 2.354709 4.497205 8.977376 10.819129 10.291221 0.000000 8.235606 10.387081 11.741946 2.121555 6.459474 8.876360 8.983248 7.627319 10.073228 5.183372 8.410932 9.935063 2.752546 4.192467 5.108196 8.884106 10.334401 2.847232 4.076623 9.850142 1.109400 2.188945 11.759714 7.798476 10.511774 4.737379 6.102489 2.355961 4.509109 8.687219 11.177427 10.374114 1.802525 0.000000 10.228450 12.465803 13.999927 3.384934 8.683155 11.121769 11.278300 9.815798 12.286087 7.343387 10.808124 12.131791 4.598905 6.437010 7.025368 11.251061 12.523292 5.033270 5.767075 12.111088 2.169603 1.105173 14.161627 10.259808 12.618807 7.014298 7.916593 4.530515 5.835269 11.081263 13.283359 12.589136 2.536198 2.534556 0.000000 9.345850 11.615504 13.414773 2.663300 8.194669 10.592216 10.955868 9.203514 11.646936 6.812947 10.542115 11.945343 3.998385 6.178661 6.228172 11.178523 12.506416 4.823473 4.884274 12.152914 2.175794 1.103242 13.558609 9.878313 12.395706 6.948661 6.987384 4.664379 4.725337 11.057436 13.344433 12.753649 3.105717 2.534230 1.792404 0.000000 9.360142 11.637081 13.419912 2.664792 8.188935 10.585459 10.929184 9.204924 11.650455 6.807311 10.675074 11.759078 3.996129 6.173961 6.220621 11.286702 12.312446 4.821289 4.878093 12.095774 2.175792 1.103199 13.784881 10.164706 12.106467 6.942595 6.975118 4.663815 4.716634 11.285367 13.048689 12.687020 2.533486 3.105551 1.792509 1.788897 0.000000 5.196733 3.783858 2.486112 10.944177 5.674503 3.668662 4.029864 4.723873 2.986087 6.910938 4.372283 4.714308 9.605894 7.822093 7.566776 5.269224 5.560670 9.120680 8.896378 5.805952 11.860563 13.226035 1.099479 4.353723 4.943035 7.624498 7.212963 9.861754 9.529642 5.847204 6.312448 6.690455 11.958451 11.575787 13.985993 13.260641 13.594952 0.000000 6.527958 4.895988 2.438018 12.256352 6.742813 4.504420 4.429223 5.838469 3.800808 8.086117 4.866604 4.591773 10.880369 8.889746 8.891677 5.389345 5.148204 10.256093 10.252573 5.521056 13.093991 14.516849 1.101097 5.199206 4.730364 8.529884 8.593566 10.920621 10.953627 6.035637 5.653918 6.244341 13.073572 12.814670 15.227772 14.644854 14.871565 1.807965 0.000000 5.586587 4.528836 2.484317 10.683003 5.207118 3.218204 2.876128 4.503014 3.045955 6.540522 3.084713 3.347311 9.305318 7.215295 7.488525 3.687339 3.914422 8.583502 8.809738 4.065227 11.435413 12.884533 1.099359 3.413799 3.823913 6.789305 7.354670 9.192249 9.600620 4.337503 4.681951 4.901818 11.392711 11.119473 13.550448 13.047976 13.281024 1.815506 1.809420 0.000000 0.3609660 0.0946202 0.0776473 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= 268 268 268 268 268 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 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= 17020 NPrTT= 83967 LenC2= 13338 LenP2D= 39875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.69D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2018.36303418763 -2017.86434000743 0.498694180195 -2018.47122047101 -0.606880463572 -2018.83253026997 -0.361309798960 -2018.84590550153 -0.013375231560 -2018.86721020299 -0.021304701460 -2018.86969959061 -0.002489387622 -2018.86991208224 -0.000212491628 -2018.86994371266 -0.000031630429 -2018.86994950382 -0.000005791151 -2018.87023557795 -0.000286074135 -2018.87023555676 0.000000021195 -2018.87023544401 0.000000112745 -2018.87023613609 -0.000000692080 -2018.87023630173 -0.000000165642 -2018.87023630670 -0.000000004969 -2018.87023630706 -0.000000000361 -2018.87023630716 -0.000000000098 -2018.87023630710 0.000000000058 -2018.87023631 19 2.012978125392e+03 -9.184739796838e+03 2.938900855705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03233405e-01 -1.03903788e+00 -9.84705449e-02 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 8 7 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 1 1 1 1 0.065122784 0.007645775 0.006609137 -0.032383815 0.056960398 -0.004478279 -0.028416109 0.023074822 0.021631922 0.014112243 0.000298390 -0.002165448 0.017521805 -0.022848888 0.003004211 0.019199908 -0.026356091 -0.002262192 0.003724726 0.007694399 0.000275222 -0.026566175 -0.000432354 -0.007205645 -0.001743966 -0.004521322 0.001661534 -0.019412877 -0.005162249 0.002691782 0.004880624 0.000160493 -0.004654027 -0.000662887 0.004576781 0.005193731 -0.001956902 0.008899987 -0.008925898 -0.003082806 -0.003065189 0.002584269 -0.006973040 0.005215194 -0.004045505 0.002027151 -0.006174280 -0.008516655 -0.006110700 -0.002883392 0.008806616 0.002805443 -0.002499892 0.003412575 0.000629913 -0.001065133 0.001250967 -0.005215412 -0.009620909 0.000806802 0.001083400 0.006876838 -0.007504169 0.008471215 -0.001798539 0.001058424 -0.011483494 -0.022774832 -0.020873889 0.001622286 0.001413312 -0.002390913 0.000100433 0.002752106 0.002016113 -0.002714175 -0.000259949 -0.000418790 -0.001772529 0.001048309 -0.001453882 0.003433028 -0.003603322 0.003607651 0.002836035 0.000968194 -0.001700404 0.000337374 -0.003057537 -0.003493851 -0.002487748 -0.001335066 0.003823997 -0.002261622 -0.004582399 0.000269987 0.001550156 -0.002703041 0.004487446 0.001441493 -0.004462420 0.002944882 0.004094228 -0.003683366 0.003561425 -0.001777478 -0.002641665 -0.002462818 -0.001257959 0.002792558 0.002566364 0.002584461 0.002189282 -0.002330270 -0.001557548 0.002755531 0.001431062 0.000258534 0.000209466 0.001186516 0.065122784 0.011616695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2018.90326597691 -2018.90328579253 -0.000019815621 -2018.90328573970 0.000000052836 -2018.90328585677 -0.000000117067 -2018.90328588735 -0.000000030580 -2018.90328589460 -0.000000007255 -2018.90328589538 -0.000000000779 -2018.90328589542 -0.000000000035 -2018.90328589546 -0.000000000042 -2018.90328590 9 2.011425294365e+03 -9.088047180820e+03 2.891575748315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.130496 -88.114599 -88.109900 -18.794822 -14.002150 -9.983950 -9.974535 -9.968946 -9.961086 -9.944311 -9.941271 -9.929509 -9.924904 -9.912789 -9.911276 -9.909710 -9.909646 -9.908684 -9.908389 -9.907983 -9.907968 -9.907908 -9.897194 -7.729736 -7.713779 -7.710373 -5.753616 -5.748597 -5.738652 -5.738305 -5.734014 -5.732050 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74119 1.22712 0.98072 1.00537 1.09825 0.92949 1.78894 1.79244 1.80966 0.21329 0.21226 0.21000 0.55486 0.61425 0.83176 0.59402 0.48274 0.95849 0.74119 1.22712 0.98058 1.00548 1.10857 0.91095 1.78638 1.79513 1.80973 0.21346 0.21135 0.20959 0.52641 0.65543 0.83788 0.42897 0.48249 0.90440 0.74107 1.22730 0.97848 1.00694 1.08977 0.84921 1.78960 1.80635 1.79840 0.21260 0.20961 0.21101 0.58245 0.80157 0.69767 0.35055 0.76765 0.60338 1.13234 0.85933 0.94574 0.90846 1.02023 1.10724 1.29900 0.23133 0.29134 0.46626 1.15950 0.83054 0.86678 0.69417 0.98119 1.09612 0.91980 -0.07710 0.18363 0.30184 1.17433 0.81389 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0.80314 0.01490 0.13391 0.28375 1.17434 0.81407 0.74860 0.56358 0.92818 0.91505 0.78602 0.09031 0.12436 0.24449 1.17443 0.81416 0.75559 0.53598 0.80888 0.93062 0.86007 0.17361 0.12544 0.06198 1.17442 0.81421 0.74794 0.60954 0.87609 0.74281 0.96066 0.06335 0.08018 0.17636 1.17422 0.81433 0.72524 0.69092 0.85625 0.92599 0.93755 0.11738 0.20588 0.23598 1.17430 0.81435 0.72528 0.82604 0.94821 0.91101 0.82528 0.22449 0.21216 0.16567 0.51462 0.23447 0.51475 0.23011 0.51259 0.23035 0.51321 0.25327 0.51631 0.23656 0.51106 0.23721 0.51612 0.25635 0.51588 0.25606 0.51592 0.25554 0.51453 0.27470 0.51460 0.27565 0.50750 0.28441 0.50830 0.25872 0.50831 0.25835 0.50607 0.21841 0.50590 0.23535 0.50547 0.20079 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 O N 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 H H H H -0.044835 0.164871 0.276400 -0.261276 0.043538 0.807096 0.328617 -0.465425 -0.925825 0.227038 -0.371700 -0.372776 0.343401 -0.396579 -0.269889 -0.240675 -0.227222 -0.331481 -0.389000 -0.240759 -0.245571 -0.683739 -0.826782 0.250907 0.255144 0.257066 0.233526 0.247129 0.251730 0.227528 0.228059 0.228537 0.210771 0.209746 0.208089 0.232984 0.233338 0.275524 0.258745 0.293748 0.00000 2.31783153e-01 -1.57214647e+00 -3.67639505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5891 -3.9960 -0.9344 4.1459 -127.4679 -154.7676 -155.9088 -4.3862 4.9674 -1.4610 18.5801 -8.7195 -9.8607 -4.3862 4.9674 -1.4610 253.9470 -405.5333 40.1902 93.9902 -202.3821 1.1332 30.8869 -123.5707 12.5558 9.7751 -12371.2231 -4195.7018 -631.7123 528.8259 115.9956 1095.7753 326.3728 -85.7205 338.3924 -2913.6622 -2285.7237 -824.8033 7.6782 -44.1171 300.9502 0 -2018.9032859 5.79E-9 1.3E-5 13.8138805,-6.4827105,-7.33117,-3.2610447,3.6931656,-1.0862265 C01 [X(C18H17N1O1S3)] 0.2317832 -1.5721465 -0.3676395 @ 0.000013218 0.000010916 -0.000011371 0.000017823 0.000025644 -0.000002014 0.000012776 0.000011622 0.000021517 0.000020763 -0.000008267 0.000006105 -0.000016030 -0.000032794 0.000011202 0.000041933 0.000020401 -0.000013927 -0.000004916 -0.000013655 0.000006880 -0.000036674 0.000014030 0.000010828 -0.000046780 -0.000051644 0.000008019 0.000045912 0.000007247 -0.000004532 0.000000696 -0.000000083 -0.000000960 -0.000004112 0.000000568 -0.000001631 -0.000031455 -0.000002580 -0.000005700 -0.000015843 0.000010606 -0.000007738 -0.000017369 0.000004208 -0.000006709 -0.000001258 -0.000000907 0.000003651 0.000003571 0.000000959 -0.000002990 0.000014528 0.000003062 -0.000002502 0.000012668 -0.000006463 0.000004657 0.000003135 -0.000000201 0.000001780 -0.000003804 0.000014796 -0.000008214 0.000002929 0.000005001 -0.000002039 -0.000004169 -0.000018628 -0.000033451 -0.000002215 -0.000002684 0.000003034 -0.000000832 -0.000001740 -0.000000500 0.000005140 -0.000001544 0.000002876 -0.000005651 -0.000002114 0.000005620 -0.000004078 0.000003859 0.000003888 -0.000005857 0.000001284 -0.000002148 0.000000378 0.000000719 0.000001874 0.000002642 -0.000001041 0.000000283 0.000001236 0.000000991 0.000000969 -0.000001364 0.000003217 0.000000215 0.000003164 0.000000047 0.000000017 0.000002238 0.000002133 -0.000000709 0.000000469 0.000000000 0.000001202 -0.000000183 0.000000076 -0.000003754 -0.000002221 0.000001857 0.000009045 0.000005455 -0.000005773 -0.000000342 -0.000005861 0.000006874 0.000007570 342.39369999999974 AuxInfo=1/0/N:22,23,21,20,16,17,11,12,14,15,18,19,7,10,13,6,8,9,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40SSSON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s5s6;s2s3s6;s5;s7;s7;s4;s10;s10;s11;s12;s13s14;s13s15;s16s17;s4;s21;s3;s11;s12;s14;s15;s18;s19;s16;s17;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000282936 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17NOS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.39369999999974 0 1 AuxInfo=1/0/N:22,23,21,20,16,17,11,12,14,15,18,19,7,10,13,6,8,9,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40SSSON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s5s6;s2s3s6;s5;s7;s7;s4;s10;s10;s11;s12;s13s14;s13s15;s16s17;s4;s21;s3;s11;s12;s14;s15;s18;s19;s16;s17;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24906.inp" -scrdir="/scratch/" chk=000282936-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 000282936 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 16 14 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 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000132 0.000033 0.121734 0.027099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.397001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.1428239982 288 656 288 94 94 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 0 342.39369999999974 AuxInfo=1/0/N:22,23,21,20,16,17,11,12,14,15,18,19,7,10,13,6,8,9,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40SSSON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s5s6;s2s3s6;s5;s7;s7;s4;s10;s10;s11;s12;s13s14;s13s15;s16s17;s4;s21;s3;s11;s12;s14;s15;s18;s19;s16;s17;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295234 0.000000 4.725359 2.976941 0.000000 6.873482 9.135954 10.878190 0.000000 2.850839 4.366161 5.320175 5.649114 0.000000 2.839574 2.794848 2.885107 8.045999 2.438667 0.000000 4.254824 4.200431 3.297199 8.453372 2.902699 1.496351 0.000000 1.915552 3.080082 4.227665 6.651253 1.294706 1.479034 2.554797 0.000000 2.961489 1.805756 1.826820 9.106118 3.664293 1.378763 2.515984 2.470597 0.000000 3.383696 5.344532 6.665884 4.252485 1.399332 3.804305 4.268234 2.476943 4.944669 0.000000 4.971801 5.209799 4.357472 8.196347 3.062450 2.533038 1.419930 3.156440 3.626724 4.245453 0.000000 5.229832 4.878699 3.374909 9.403352 4.006873 2.531171 1.419509 3.669149 3.155753 5.312033 2.446361 0.000000 5.649172 7.869365 9.499669 1.399883 4.250593 6.655434 7.057684 5.277491 7.741755 2.855871 6.835636 8.025919 0.000000 4.797569 6.667549 7.656568 3.754924 2.390484 4.777900 4.845831 3.660386 6.049825 1.424798 4.503257 5.789266 2.440232 0.000000 3.205413 5.452622 7.334271 3.685694 2.530671 4.626595 5.402848 3.155443 5.522346 1.432977 5.526919 6.444670 2.449439 2.445967 0.000000 6.353136 6.520833 5.238641 8.938182 4.233893 3.829666 2.458025 4.498088 4.840966 5.273077 1.411652 2.823813 7.632845 5.212673 6.644918 0.000000 6.556954 6.261482 4.459387 10.052555 4.958010 3.829356 2.458630 4.870929 4.501376 6.161516 2.824339 1.412568 8.711152 6.353003 7.423195 2.445007 0.000000 5.765285 7.812742 9.015507 2.498425 3.703934 6.131516 6.251593 4.917946 7.360769 2.474456 5.867463 7.167622 1.420209 1.406050 2.834834 6.492014 7.683174 0.000000 4.513308 6.794639 8.736508 2.383912 3.786544 6.006653 6.687581 4.544474 6.925374 2.465864 6.682006 7.702470 1.418569 2.814403 1.403165 7.688145 8.586806 2.455330 0.000000 7.041599 6.973606 5.285656 9.844598 5.058242 4.340699 2.844382 5.213153 5.200637 6.151590 2.450902 2.450624 8.539298 6.104873 7.517767 1.414954 1.414092 7.383204 8.587179 0.000000 8.115239 10.328932 11.831951 1.478190 6.517434 8.955580 9.153592 7.646557 10.116703 5.173800 8.741088 10.041735 2.466312 4.309646 4.914132 9.283802 10.513095 2.904575 3.741121 10.164975 0.000000 9.284882 11.546946 13.218530 2.411890 7.930062 10.358547 10.630790 9.003077 11.469805 6.555486 10.243935 11.524305 3.729190 5.798542 6.096193 10.805954 12.022154 4.401285 4.784979 11.689981 1.525976 0.000000 5.494082 4.040188 1.896013 11.165514 5.673713 3.474747 3.532610 4.763444 2.846574 7.004173 4.001526 3.939415 9.792012 7.840248 7.795285 4.735198 4.687813 9.197581 9.153631 5.043579 12.023011 13.436445 0.000000 4.676927 5.174164 4.796207 7.622133 2.774082 2.738515 2.176884 2.978075 3.835264 3.803211 1.094412 3.437100 6.285761 4.079465 5.017785 2.177645 3.918639 5.384799 6.122514 3.442819 8.197770 9.673189 4.255273 0.000000 5.153607 4.565248 3.082656 9.790706 4.423215 2.736074 2.176889 3.884954 3.005995 5.708419 3.437503 1.094542 8.423505 6.337851 6.686763 3.918317 2.178154 7.688895 7.973824 3.442392 10.517889 11.962922 4.147156 4.339985 0.000000 5.299769 6.907834 7.457798 4.666557 2.551666 4.658579 4.390043 3.828816 6.011568 2.160012 3.862127 5.242933 3.439590 1.094492 3.428546 4.346045 5.604932 2.178309 3.908641 5.213607 4.982774 6.505852 7.530599 3.561204 5.918284 0.000000 2.414437 4.709367 6.920927 4.534928 2.836826 4.443040 5.479074 2.992950 5.095376 2.206334 5.807456 6.512586 3.430024 3.451766 1.095846 7.047566 7.637186 3.930273 2.151174 7.877794 5.861621 6.934058 7.508101 5.325142 6.618684 4.348478 0.000000 6.805996 8.790487 9.794209 2.793324 4.553913 6.925693 6.854437 5.818565 8.211389 3.455388 6.325729 7.694975 2.196380 2.163436 3.928307 6.739802 8.034336 1.093601 3.455047 7.599233 2.602216 4.118420 9.890430 5.881636 8.289371 2.500513 5.023816 0.000000 4.883973 7.173547 9.374474 2.561454 4.700249 6.764255 7.581469 5.286058 7.548042 3.463656 7.653980 8.594838 2.165758 3.908349 2.179322 8.715433 9.549394 3.437145 1.094190 9.610695 4.036873 4.769632 9.856139 7.073780 8.787493 5.002677 2.486992 4.349569 0.000000 7.046213 7.350984 6.160890 8.988259 4.785913 4.705265 3.447663 5.207112 5.738684 5.646849 2.173861 3.919599 7.751890 5.381031 7.028427 1.095796 3.439719 6.542151 7.952240 2.180993 9.204180 10.711751 5.420954 2.503958 5.014094 4.450546 7.530381 6.656763 8.998534 0.000000 7.368923 6.938375 4.954068 10.877563 5.891182 4.703999 3.447822 5.770768 5.224418 7.064057 3.919958 2.174334 9.557585 7.235293 8.295065 3.440045 1.095672 8.529386 9.442964 2.180636 11.308594 12.805719 5.351202 5.014201 2.503802 6.483219 8.488110 8.845470 10.391164 4.348522 0.000000 8.125854 8.055413 6.231814 10.537150 6.042524 5.436578 3.940262 6.280868 6.272788 7.050951 3.444124 3.444068 9.280745 6.847863 8.447329 2.182472 2.181672 8.047746 9.446132 1.095881 10.731292 12.250256 5.895158 4.348683 4.348427 5.877178 8.872263 8.136638 10.493649 2.515343 2.515196 0.000000 8.249545 10.409096 11.746061 2.121288 6.450398 8.866479 8.949099 7.627085 10.075392 5.174009 8.577221 9.707375 2.747033 4.184171 5.096517 9.020274 10.096159 2.842230 4.066608 9.778490 1.109301 2.189228 12.020270 8.159798 10.165045 4.727633 6.085777 2.354709 4.497204 8.977376 10.819129 10.291220 0.000000 8.235606 10.387082 11.741946 2.121554 6.459473 8.876360 8.983247 7.627318 10.073228 5.183372 8.410931 9.935063 2.752546 4.192467 5.108195 8.884106 10.334401 2.847232 4.076623 9.850141 1.109400 2.188945 11.759714 7.798476 10.511773 4.737379 6.102489 2.355961 4.509109 8.687219 11.177427 10.374114 1.802524 0.000000 10.228450 12.465803 13.999927 3.384933 8.683155 11.121769 11.278300 9.815798 12.286087 7.343387 10.808124 12.131792 4.598905 6.437010 7.025368 11.251061 12.523292 5.033271 5.767075 12.111088 2.169603 1.105173 14.161628 10.259808 12.618807 7.014298 7.916594 4.530515 5.835268 11.081263 13.283359 12.589136 2.536198 2.534557 0.000000 9.345850 11.615504 13.414773 2.663300 8.194668 10.592215 10.955867 9.203514 11.646935 6.812947 10.542115 11.945343 3.998385 6.178660 6.228171 11.178522 12.506415 4.823473 4.884273 12.152913 2.175794 1.103242 13.558609 9.878312 12.395705 6.948661 6.987385 4.664379 4.725337 11.057436 13.344432 12.753648 3.105717 2.534229 1.792404 0.000000 9.360143 11.637082 13.419912 2.664792 8.188935 10.585459 10.929183 9.204924 11.650455 6.807311 10.675074 11.759079 3.996130 6.173961 6.220621 11.286702 12.312446 4.821290 4.878094 12.095774 2.175792 1.103199 13.784882 10.164706 12.106467 6.942596 6.975119 4.663815 4.716634 11.285367 13.048689 12.687020 2.533487 3.105551 1.792508 1.788897 0.000000 5.196732 3.783857 2.486111 10.944177 5.674502 3.668662 4.029864 4.723873 2.986086 6.910937 4.372283 4.714307 9.605893 7.822092 7.566776 5.269223 5.560670 9.120679 8.896378 5.805952 11.860563 13.226035 1.099479 4.353723 4.943035 7.624497 7.212962 9.861754 9.529642 5.847204 6.312448 6.690454 11.958450 11.575786 13.985992 13.260641 13.594952 0.000000 6.527959 4.895988 2.438019 12.256353 6.742813 4.504421 4.429224 5.838470 3.800808 8.086117 4.866605 4.591773 10.880370 8.889746 8.891678 5.389345 5.148205 10.256093 10.252574 5.521056 13.093991 14.516850 1.101097 5.199207 4.730365 8.529884 8.593566 10.920622 10.953627 6.035637 5.653918 6.244341 13.073572 12.814671 15.227772 14.644854 14.871566 1.807966 0.000000 5.586587 4.528836 2.484317 10.683004 5.207118 3.218205 2.876129 4.503015 3.045955 6.540522 3.084714 3.347311 9.305318 7.215296 7.488525 3.687340 3.914423 8.583503 8.809739 4.065228 11.435413 12.884534 1.099358 3.413800 3.823914 6.789305 7.354670 9.192249 9.600620 4.337503 4.681952 4.901818 11.392711 11.119474 13.550449 13.047976 13.281025 1.815505 1.809419 0.000000 C18H17NOS3 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 0 342.39369999999974 AuxInfo=1/0/N:22,23,21,20,16,17,11,12,14,15,18,19,7,10,13,6,8,9,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40SSSON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;;;;;s6;s1s5s6;s2s3s6;s5;s7;s7;s4;s10;s10;s11;s12;s13s14;s13s15;s16s17;s4;s21;s3;s11;s12;s14;s15;s18;s19;s16;s17;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3609660 0.0946202 0.0776473 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= 83967 LenC2= 13338 LenP2D= 39875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.69D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 266 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2018.41311827460 -2017.45855440353 0.954563871072 -2018.56146951731 -1.102915113785 -2018.84125433020 -0.279784812890 -2018.88229519287 -0.041040862667 -2018.89983145221 -0.017536259343 -2018.90293422058 -0.003102768373 -2018.90322882879 -0.000294608204 -2018.90329862188 -0.000069793095 -2018.90330813971 -0.000009517822 -2018.90327665875 0.000031480953 -2018.90327421504 0.000002443714 -2018.90327723378 -0.000003018738 -2018.90327744516 -0.000000211388 -2018.90327756861 -0.000000123442 -2018.90327759556 -0.000000026948 -2018.90327759781 -0.000000002253 -2018.90327759788 -0.000000000074 -2018.90327759788 0.000000000006 -2018.90327759783 0.000000000042 -2018.90327760 20 2.011425085281e+03 -9.088046428168e+03 2.891575241291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047303. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.94D+03 3.34D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 7.84D+02 4.96D+00. 120 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 4.84D+00 3.10D-01. 120 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.84D-03 8.43D-03. 97 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.33D-06 8.70D-05. 19 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.10D-10 5.88D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.04D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 495.810 21.325 298.043 6.043 6.243 146.369 1003.017 133.296 715.053 44.836 28.427 268.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4134.899S 2018-03-30T19:50:57.000+02:00 -88.13051 -88.11462 -88.10989 -18.79482 -14.00216 -9.98395 -9.97453 -9.96895 -9.96109 -9.94431 -9.94127 -9.92951 -9.92490 -9.91279 -9.91127 -9.90972 -9.90964 -9.90869 -9.90840 -9.90798 -9.90798 -9.90791 -9.89720 -7.72975 -7.71379 -7.71037 -5.75363 -5.74861 -5.73866 -5.73832 -5.73401 -5.73207 -5.72867 -5.72294 -5.71923 -0.97070 -0.86644 -0.80270 -0.77626 -0.77393 -0.72757 -0.71366 -0.70643 -0.68408 -0.67749 -0.67509 -0.65651 -0.64179 -0.60133 -0.59059 -0.56314 -0.54869 -0.54839 -0.54537 -0.51415 -0.48764 -0.48338 -0.46908 -0.44071 -0.43415 -0.42856 -0.41957 -0.40691 -0.40404 -0.39599 -0.39128 -0.38732 -0.38037 -0.37589 -0.37427 -0.36809 -0.36475 -0.35530 -0.35207 -0.34713 -0.34341 -0.33190 -0.32653 -0.32366 -0.31715 -0.30924 -0.30427 -0.29738 -0.29334 -0.28209 -0.26725 -0.24704 -0.23388 -0.23275 -0.22623 -0.21422 -0.21079 -0.20635 -0.17438 -0.11820 -0.09128 -0.05006 -0.04145 -0.03780 -0.02346 -0.01629 0.00346 0.01117 0.03656 0.03808 0.05194 0.08112 0.08874 0.09883 0.10086 0.10934 0.11084 0.11214 0.12858 0.13788 0.13911 0.14321 0.14607 0.14982 0.15677 0.15854 0.15946 0.16237 0.16417 0.17886 0.18019 0.18667 0.19041 0.19961 0.20831 0.21071 0.21742 0.22227 0.22871 0.24337 0.24757 0.25512 0.25931 0.26278 0.26570 0.26838 0.27482 0.28255 0.28672 0.28913 0.30360 0.30685 0.30951 0.31873 0.32550 0.33146 0.33293 0.34316 0.34646 0.35043 0.35464 0.36261 0.36415 0.37241 0.37584 0.37935 0.38209 0.39142 0.39537 0.39883 0.40632 0.41165 0.41245 0.41525 0.42217 0.42700 0.43277 0.43481 0.44091 0.44702 0.45235 0.45879 0.46176 0.46653 0.48560 0.49123 0.49372 0.49870 0.51302 0.52624 0.53369 0.54045 0.54635 0.55322 0.56915 0.59119 0.59489 0.60785 0.61396 0.62051 0.62761 0.63200 0.64282 0.64825 0.65217 0.66259 0.67446 0.69753 0.70768 0.71316 0.72407 0.75385 0.77988 0.78109 0.81113 0.82032 0.82655 0.84687 0.85080 0.86421 0.86835 0.90272 0.90685 0.91961 0.92481 0.92729 0.93415 0.93874 0.95594 0.97734 0.99814 1.02388 1.03631 1.04428 1.05437 1.05835 1.06543 1.07279 1.07491 1.08527 1.10849 1.12939 1.14111 1.14564 1.15817 1.17135 1.18638 1.23049 1.24096 1.26159 1.27659 1.32580 1.33779 1.37039 1.47434 1.48734 1.51337 1.79962 5.06617 5.08811 5.09952 5.11038 5.13011 5.14645 5.17006 5.18356 5.26796 7.33229 7.47198 7.47538 22.27769 22.32009 22.47021 22.49482 22.53083 22.53969 22.55540 22.57049 22.59509 22.60644 22.62234 22.62497 22.66647 22.67597 22.71188 22.71867 22.77413 22.77668 31.56713 41.56163 191.55711 191.72566 191.73984 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 O N 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 H H H H -0.044799 0.164827 0.276448 -0.261256 0.043427 0.807012 0.328759 -0.465378 -0.925792 0.227166 -0.371956 -0.372716 0.343380 -0.396591 -0.269987 -0.240498 -0.227253 -0.331473 -0.388967 -0.240829 -0.245690 -0.683747 -0.826851 0.251031 0.255090 0.257084 0.233546 0.247136 0.251731 0.227462 0.228079 0.228570 0.210807 0.209774 0.208097 0.232991 0.233340 0.275528 0.258752 0.293748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S O N C C C C C C C C C C C C C C C C C C -0.044799 0.164827 0.276448 -0.261256 0.043427 0.807012 0.328759 -0.465378 -0.925792 0.227166 -0.120925 -0.117627 0.343380 -0.139507 -0.036441 -0.013036 0.000827 -0.084337 -0.137236 -0.012259 0.174891 -0.009319 0.001177 0.00000 4.65029852e-01 1.41383342e+00 6.67695978e-01 4.95810390e+02 2.13248537e+01 2.98042975e+02 6.04282487e+00 6.24276308e+00 1.46369296e+02 -6.4662 -0.0020 -0.0015 -0.0011 2.3790 6.3295 14.0777 27.3293 36.8990 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 13.7100 27.3064 36.5088 42.1649 44.1791 59.6456 74.3396 83.9332 102.8989 116.4067 125.9418 133.5485 146.9610 167.0249 190.4614 210.4077 224.8312 242.2227 246.5281 268.7591 309.3830 323.5099 355.3376 365.1873 395.9431 404.6240 410.2195 411.1931 420.5474 483.4156 499.6279 531.4819 545.9942 554.7763 607.2877 613.4969 633.0918 642.1121 669.4241 687.4584 701.1318 724.6058 734.6047 773.1273 795.7493 796.3113 819.8473 824.0243 838.6647 848.7496 887.6343 902.6238 921.1343 934.1371 957.9023 971.4728 974.3852 988.6750 992.3001 992.7356 993.4631 1023.5039 1035.6981 1067.8795 1084.5041 1114.9118 1121.1492 1135.4362 1172.5051 1172.8543 1191.3191 1212.4664 1233.4216 1264.0795 1286.4177 1302.0748 1318.3603 1337.3290 1348.5654 1369.9083 1374.0292 1400.7601 1429.7983 1430.6848 1441.7418 1458.7471 1461.0978 1474.7420 1477.4835 1484.7934 1494.7097 1536.2775 1554.1717 1584.3124 1600.2649 1607.7679 1637.6877 2957.6318 2997.9657 3015.8513 3016.5722 3095.3527 3107.1490 3122.9505 3124.6433 3135.1971 3143.0710 3149.3638 3149.6441 3150.7590 3159.2672 3165.2182 3168.8419 3172.3891 3.8261 4.5004 3.3786 5.4936 5.5142 3.9314 5.7055 6.2592 6.3867 1.7628 5.9534 3.5233 1.2050 5.4986 4.7458 5.8331 4.9256 2.0646 2.1003 8.8488 6.6461 15.9167 4.7085 7.4584 11.0737 2.8803 5.0335 4.3839 4.7691 4.6298 4.1121 9.1636 3.3004 6.1812 7.8513 6.5260 7.3113 7.3329 5.8889 7.5641 1.7445 3.5502 4.3370 2.5185 1.7813 2.5539 1.3601 6.1395 1.3096 1.2477 9.7590 3.4103 1.4361 1.3973 1.3521 1.3001 1.2399 4.2340 2.5552 1.2890 1.4503 2.7116 2.7930 3.1363 1.7767 1.9797 1.4454 1.4387 1.0724 1.2443 1.1182 3.1367 3.5421 1.1404 3.4683 1.4252 1.4099 1.1333 4.1882 1.3542 7.6787 1.2662 2.2999 4.0210 1.0539 1.0572 1.0398 1.6228 1.4695 1.3680 1.5148 9.2144 6.8504 6.1122 7.7356 6.1274 9.5458 1.0554 1.0363 1.0273 1.1076 1.0989 1.1014 1.0893 1.0847 1.0885 1.1045 1.1064 1.0938 1.0877 1.0961 1.0944 1.1008 1.0966 0.0004 0.0020 0.0027 0.0058 0.0063 0.0082 0.0186 0.0260 0.0398 0.0141 0.0556 0.0370 0.0153 0.0904 0.1014 0.1521 0.1467 0.0714 0.0752 0.3766 0.3748 0.9815 0.3503 0.5860 1.0228 0.2778 0.4991 0.4367 0.4970 0.6375 0.6048 1.5251 0.5797 1.1209 1.7060 1.4472 1.7265 1.7813 1.5548 2.1062 0.5053 1.0983 1.3790 0.8869 0.6646 0.9541 0.5386 2.4562 0.5427 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