Gaussian 09 GINC-KIMIK2072 CBGUSER 000220650 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.20409999999993 0 1 AuxInfo=1/0/N:7,14,5,3,2,4,12,13,9,10,6,11,8,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34SCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s8;s8;;s9s11;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-946.inp" -scrdir="/scratch/" chk=000220650.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220650 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 6 8 3 4 15 16 5 17 18 6 19 20 7 21 22 23 24 25 26 27 9 10 12 28 13 29 12 13 14 30 31 32 33 34 1.8302 1.7621 1.5343 1.537 1.1071 1.1071 1.5352 1.1072 1.1072 1.5226 1.1099 1.1099 1.527 1.1076 1.1076 1.1044 1.1044 1.096 1.096 1.0957 1.3963 1.3963 1.397 1.0909 1.397 1.0909 1.4053 1.4053 1.4939 1.0878 1.0878 1.0984 1.1005 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 1 1 1 4 4 23 5 5 5 25 25 26 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 11 32 32 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 25 26 27 26 27 27 9 10 10 12 28 28 13 29 29 13 14 14 11 30 30 11 31 31 32 33 34 33 34 34 102.1292 111.2505 109.8667 109.867 109.9115 109.9119 105.894 111.4602 109.9931 109.9936 109.7801 109.7796 105.6725 110.8424 109.5808 109.5809 110.5072 110.5075 105.6916 111.6752 109.8763 109.877 109.6982 109.6986 105.849 106.2268 109.8294 109.8286 111.8165 111.8163 107.3323 111.624 111.6233 111.1923 107.3474 107.4107 107.4118 119.4165 119.4182 121.097 119.4064 120.584 120.0091 119.4063 120.5839 120.0092 119.6395 120.1793 120.1775 120.2253 119.7607 120.0139 120.2254 119.761 120.0135 112.3757 110.658 112.3781 107.1223 106.8752 107.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 10 10 1 1 9 9 8 8 28 28 8 8 29 29 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 4 23 24 9 10 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 11 30 11 30 11 31 11 31 9 30 9 30 10 31 10 31 32 33 34 32 33 34 179.9889 58.898 -58.9208 91.5077 -91.4636 -179.9994 57.9974 -57.9966 58.0587 -63.9445 -179.9385 -58.0569 179.9399 63.9459 -179.9996 -57.7719 57.7723 -58.0836 64.1441 179.6883 58.084 -179.6883 -64.1441 -179.991 58.0456 -58.0268 -57.8649 -179.8282 64.0994 57.8826 -64.0808 179.8468 -179.9979 -60.1927 60.198 58.3162 178.1214 -61.4879 -58.3117 61.4935 -178.1159 60.0451 -60.0975 179.9734 -177.889 61.9684 -57.9608 -62.0218 177.8355 57.9064 177.0931 -2.6401 0.1157 -179.6176 -177.0935 2.6394 -0.1161 179.6169 -0.1018 -179.9742 179.633 -0.2394 0.1026 179.9746 -179.6319 0.2402 0.0898 179.9619 179.389 -0.739 -0.0902 -179.9619 -179.3894 0.7389 150.6122 -89.6866 30.0159 -30.0924 89.6088 -150.6887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 8256 NPrTT= 40256 LenC2= 6894 LenP2D= 21765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.31D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00255 0.00294 0.00302 0.00317 0.00394 0.00410 0.00835 0.01561 0.01957 0.02038 0.02065 0.02073 0.02081 0.02096 0.02159 0.02210 0.03434 0.03462 0.03486 0.03620 0.04697 0.04776 0.04808 0.04829 0.04927 0.05077 0.05487 0.05564 0.07148 0.07263 0.08042 0.08324 0.08389 0.08410 0.10166 0.12165 0.12198 0.12244 0.12265 0.13385 0.14128 0.15910 0.15986 0.15997 0.15999 0.16000 0.16004 0.16021 0.16033 0.16094 0.17164 0.18614 0.21908 0.21926 0.22008 0.22136 0.22469 0.23306 0.23643 0.24207 0.24991 0.25582 0.27684 0.28865 0.28982 0.29391 0.29717 0.31668 0.32607 0.32658 0.32852 0.32861 0.32903 0.32904 0.32909 0.33054 0.33153 0.33221 0.33644 0.33716 0.33868 0.33911 0.34129 0.34186 0.34286 0.34705 0.34936 0.35066 0.35094 0.41616 0.41829 0.45014 0.45754 0.46216 0.48880 RFO step: Lambda=-5.59526221D-09. 1 2 3 0.00162127 0.00000137 0.00000000 0.00000067 0.00000001 0.00000001 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 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 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 3.61167 3.49030 2.92141 2.92541 2.09745 2.09742 2.92121 2.09767 2.09761 2.90395 2.09480 2.09452 2.91790 2.09629 2.09621 2.08542 2.08590 2.09087 2.09089 2.08924 2.67385 2.67252 2.66976 2.07034 2.67139 2.06926 2.68272 2.68121 2.87065 2.07302 2.07296 2.08671 2.09309 2.08683 1.73978 1.96802 1.90736 1.90706 1.91045 1.91070 1.85695 1.97580 1.90830 1.90814 1.90635 1.90669 1.85464 1.95708 1.91023 1.90989 1.91123 1.91089 1.86209 1.97093 1.90570 1.90522 1.91164 1.91213 1.85457 1.90927 1.87468 1.87672 1.94929 1.94680 1.90427 1.93732 1.93700 1.94624 1.87782 1.88138 1.88130 2.10495 2.09223 2.08536 2.09567 2.08737 2.09999 2.09531 2.08451 2.10336 2.06096 2.11120 2.11094 2.11434 2.08387 2.08491 2.11462 2.08347 2.08509 1.94679 1.93746 1.94733 1.87156 1.88582 1.87131 -3.13822 1.02620 -1.02124 1.35066 -1.82985 3.13532 1.00576 -1.01798 1.00646 -1.12309 3.13635 -1.01890 3.13472 1.11098 3.13019 -1.02846 1.00631 -1.02588 1.09866 3.13342 1.00328 3.12782 -1.12060 3.13958 1.00842 -1.01216 -1.01295 3.13908 1.11850 1.00888 -1.12227 3.14033 3.12730 -1.08287 1.05329 1.00333 3.07635 -1.07068 -1.03258 1.04043 -3.10660 1.04381 -1.04358 -3.14132 -3.11155 1.08424 -1.01350 -1.08375 3.11204 1.01430 3.11520 -0.00769 0.01237 -3.11052 -3.10623 0.02937 -0.00312 3.13249 -0.00903 -3.13842 3.11373 -0.01566 -0.00977 3.13353 3.13788 -0.00201 -0.00361 3.12577 3.12377 -0.03003 0.01301 -3.13029 -3.11437 0.02551 2.62819 -1.56892 0.51721 -0.52802 1.55806 -2.63900 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00006 -0.00002 0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00009 0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00097 0.00096 0.00095 -0.00238 -0.00233 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00018 0.00015 0.00019 0.00017 0.00015 0.00018 0.00018 0.00016 0.00019 0.00004 0.00004 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00028 0.00024 0.00030 0.00029 0.00024 0.00030 0.00028 0.00023 0.00029 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00002 0.00005 -0.00003 0.00000 0.00005 0.00014 0.00009 0.00019 -0.00005 -0.00001 -0.00008 -0.00003 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-0.00010 -0.00001 -0.00013 0.00039 0.00041 0.00040 0.00042 0.00044 0.00043 3.61165 3.49040 2.92142 2.92542 2.09745 2.09742 2.92121 2.09767 2.09761 2.90394 2.09480 2.09452 2.91791 2.09629 2.09621 2.08542 2.08589 2.09087 2.09089 2.08924 2.67384 2.67250 2.66977 2.07035 2.67141 2.06925 2.68273 2.68119 2.87066 2.07302 2.07296 2.08671 2.09309 2.08683 1.73968 1.96804 1.90735 1.90705 1.91046 1.91068 1.85694 1.97579 1.90830 1.90814 1.90635 1.90669 1.85464 1.95705 1.91025 1.90986 1.91124 1.91092 1.86209 1.97094 1.90571 1.90522 1.91163 1.91213 1.85457 1.90932 1.87464 1.87667 1.94933 1.94679 1.90428 1.93732 1.93700 1.94624 1.87782 1.88138 1.88130 2.10502 2.09210 2.08541 2.09563 2.08744 2.09997 2.09527 2.08452 2.10338 2.06097 2.11117 2.11096 2.11435 2.08387 2.08490 2.11462 2.08347 2.08509 1.94680 1.93744 1.94733 1.87158 1.88581 1.87131 -3.13726 1.02711 -1.02029 1.34818 -1.83229 3.13538 1.00581 -1.01793 1.00649 -1.12307 3.13637 -1.01886 3.13476 1.11102 3.13030 -1.02833 1.00643 -1.02575 1.09880 3.13356 1.00340 3.12795 -1.12047 3.13955 1.00839 -1.01219 -1.01298 3.13904 1.11847 1.00886 -1.12230 3.14031 3.12770 -1.08245 1.05372 1.00372 3.07675 -1.07026 -1.03222 1.04081 -3.10620 1.04381 -1.04359 -3.14133 -3.11155 1.08424 -1.01350 -1.08376 3.11203 1.01429 3.11520 -0.00770 0.01234 -3.11057 -3.10618 0.02957 -0.00302 3.13273 -0.00906 -3.13836 3.11371 -0.01559 -0.00986 3.13356 3.13764 -0.00213 -0.00357 3.12572 3.12384 -0.03005 0.01303 -3.13039 -3.11438 0.02538 2.62858 -1.56851 0.51761 -0.52761 1.55850 -2.63858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.005629 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.851782e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 6 8 3 4 15 16 5 17 18 6 19 20 7 21 22 23 24 25 26 27 9 10 12 28 13 29 12 13 14 30 31 32 33 34 1.9112 1.847 1.5459 1.5481 1.1099 1.1099 1.5458 1.11 1.11 1.5367 1.1085 1.1084 1.5441 1.1093 1.1093 1.1036 1.1038 1.1064 1.1065 1.1056 1.4149 1.4142 1.4128 1.0956 1.4136 1.095 1.4196 1.4188 1.5191 1.097 1.097 1.1042 1.1076 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 1 1 1 4 4 23 5 5 5 25 25 26 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 11 32 32 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 4 23 24 23 24 24 25 26 27 26 27 27 9 10 10 12 28 28 13 29 29 13 14 14 11 30 30 11 31 31 32 33 34 33 34 34 99.6818 112.7592 109.2835 109.2664 109.4604 109.4749 106.3954 113.2047 109.3377 109.3285 109.2256 109.2455 106.2633 112.1326 109.4479 109.4284 109.5052 109.4861 106.69 112.9258 109.1887 109.1613 109.5287 109.5572 106.2593 109.393 107.4111 107.5281 111.6863 111.5435 109.1069 111.0001 110.9819 111.5115 107.5911 107.795 107.7908 120.6045 119.876 119.4823 120.073 119.5977 120.3206 120.0523 119.4334 120.5134 118.0843 120.9626 120.948 121.1427 119.397 119.4566 121.1589 119.3742 119.4668 111.5427 111.0082 111.5738 107.2327 108.0494 107.2182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 10 10 1 1 9 9 8 8 28 28 8 8 29 29 13 13 14 14 12 12 14 14 12 12 12 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 4 23 24 9 10 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 11 30 11 30 11 31 11 31 9 30 9 30 10 31 10 31 32 33 34 32 33 -179.8066 58.7971 -58.5125 77.3871 -104.8425 179.6405 57.6258 -58.3259 57.6661 -64.3485 179.6997 -58.3789 179.6064 63.6547 179.3467 -58.9261 57.6574 -58.7788 62.9484 179.5319 57.4837 179.2109 -64.2056 179.8847 57.7784 -57.9923 -58.038 179.8558 64.0851 57.8048 -64.3015 179.9278 179.1809 -62.0438 60.3489 57.4866 176.2619 -61.3454 -59.1628 59.6125 -177.9948 59.8061 -59.7927 -179.9845 -178.2787 62.1224 -58.0693 -62.0944 178.3067 58.115 178.488 -0.4408 0.7089 -178.2199 -177.974 1.6827 -0.1785 179.4782 -0.5172 -179.8182 178.4037 -0.8973 -0.5599 179.5379 179.7871 -0.1151 -0.2069 179.0937 178.9789 -1.7206 0.7454 -179.3525 -178.4405 1.4616 150.584 -89.8922 29.6339 -30.2536 89.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.20409999999993 AuxInfo=1/0/N:7,14,5,3,2,4,12,13,9,10,6,11,8,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34SCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s8;s8;;s9s11;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.106181 0.000000 5.215723 1.534255 0.000000 2.687972 1.537024 2.534918 0.000000 6.578944 2.536611 1.535238 3.902003 0.000000 1.830160 2.519147 3.883487 1.522604 5.055757 0.000000 7.747236 3.896626 2.533882 5.068799 1.527038 6.377903 0.000000 1.762066 5.313523 6.630744 4.127639 7.850047 2.794558 9.150062 0.000000 2.733403 6.002887 7.339904 4.912916 8.499350 3.580244 9.820128 1.396326 0.000000 2.733428 6.002242 7.339278 4.912443 8.498623 3.579799 9.819480 1.396328 2.431766 0.000000 4.551022 7.730707 9.168070 6.762397 10.226140 5.292343 11.627097 2.790048 2.429620 2.429621 0.000000 4.032039 7.196191 8.597033 6.202379 9.680116 4.785210 11.052789 2.411854 1.397036 2.803542 1.405268 0.000000 4.032052 7.195646 8.596493 6.201999 9.679471 4.784871 11.052207 2.411852 2.803540 1.397032 1.405272 2.429566 0.000000 6.044877 9.107683 10.574460 8.212190 11.568484 6.721070 13.000099 4.283886 3.797272 3.797257 1.493887 2.513395 2.513376 0.000000 4.430095 1.107129 2.175814 2.178820 2.768232 2.751953 4.189840 5.433670 5.885296 6.239042 7.671649 7.020397 7.319216 8.991433 0.000000 4.430076 1.107127 2.175816 2.178823 2.768221 2.751961 4.189928 5.433550 6.239572 5.884437 7.671446 7.319613 7.019606 8.991202 1.767150 0.000000 5.297247 2.177456 1.107161 2.766806 2.175590 4.180376 2.765252 6.804922 7.390059 7.674345 9.413252 8.704037 8.946446 10.843310 2.540609 3.094039 0.000000 5.297228 2.177461 1.107159 2.766806 2.175582 4.180384 2.765384 6.804828 7.674789 7.389365 9.413092 8.946783 8.703393 10.843125 3.094042 2.540627 1.764618 0.000000 2.849542 2.176646 2.760431 1.109907 4.189949 2.175841 5.181993 4.408738 4.993794 5.407057 7.097912 6.356166 6.685446 8.562214 2.540407 3.095183 2.528189 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3.143607 0.000000 2.977841 2.183219 2.802625 1.108371 4.249173 2.174001 5.266489 4.555477 5.472188 5.246822 7.267422 6.763579 6.586924 8.741304 3.098967 2.542632 3.118756 2.575282 1.778489 0.000000 6.973340 2.806657 2.178857 4.250823 1.109309 5.254988 2.181724 8.074157 8.590127 8.751198 10.254353 9.667621 9.817728 11.519941 3.126137 2.581538 3.093935 2.534817 4.786983 4.446197 0.000000 6.966324 2.807885 2.178469 4.247696 1.109265 5.258792 2.182059 8.073403 8.343612 8.988033 10.259805 9.453614 10.031350 11.528878 2.577091 3.137228 2.532631 3.093799 4.437863 4.781249 1.774848 0.000000 2.476447 2.849315 4.280884 2.198322 5.323236 1.103557 6.718875 2.991684 3.781324 3.554783 5.205223 4.817531 4.648876 6.576352 3.190374 2.623022 4.811765 4.458049 3.104719 2.532779 5.204333 5.511555 0.000000 2.478277 2.833849 4.276445 2.196726 5.309118 1.103810 6.712228 2.990850 3.164197 4.109883 5.202501 4.351055 5.082596 6.575236 2.616165 3.152323 4.470521 4.805409 2.542271 3.103931 5.482518 5.193225 1.798247 0.000000 8.057444 4.283793 2.842601 5.308498 2.198390 6.702000 1.106442 9.522205 9.955087 10.451762 12.030000 11.214812 11.661413 13.410386 4.473520 4.815485 2.617206 3.163593 5.197855 5.482710 3.108315 2.548318 7.105095 6.873764 0.000000 8.062613 4.282231 2.842221 5.310147 2.198166 6.698119 1.106451 9.521919 10.162932 10.246626 12.024413 11.395988 11.476121 13.401758 4.812104 4.470502 3.165944 2.615148 5.499864 5.190414 2.547826 3.108393 6.867198 7.095349 1.785615 0.000000 8.915163 4.779212 3.539023 6.093060 2.204190 7.336666 1.105578 10.208826 10.652109 11.015729 12.527928 11.809315 12.143599 13.829852 4.935241 4.939301 3.819336 3.818208 6.264086 6.258238 2.529294 2.530000 7.503263 7.491896 1.787233 1.787193 0.000000 2.965627 5.657932 6.997235 4.701819 8.097089 3.454984 9.439246 2.175691 1.095577 3.435262 3.458079 2.181514 3.913872 4.738057 5.353008 6.009244 6.961709 7.480673 4.637160 5.394156 8.343473 7.883198 3.984214 2.873960 9.450293 9.838946 10.241533 0.000000 2.944745 6.272933 7.528217 5.122429 8.748929 3.949141 10.020707 2.172808 3.433869 1.095006 3.459051 3.913960 2.183876 4.739352 6.675143 6.089644 7.905441 7.422634 5.662594 4.970830 8.619220 9.039005 3.578701 4.512860 10.346519 9.978681 10.888366 4.336294 0.000000 5.014126 7.716450 9.172411 6.916484 10.128765 5.482623 11.565701 3.439535 2.172741 3.915900 2.179552 1.096994 3.430996 2.762770 7.346717 7.831460 9.271413 9.661486 7.034437 7.554669 10.213227 9.847110 5.622458 4.898044 11.679383 11.990669 12.278039 2.504398 5.010879 0.000000 5.003688 8.196469 9.600777 7.221981 10.677798 5.820526 12.064440 3.439166 3.915460 2.173243 2.178917 3.431188 1.096965 2.761785 8.378838 7.914894 10.013907 9.632338 7.758366 7.269490 10.462809 10.816342 5.360981 6.023367 12.433138 12.124024 12.844039 5.010697 2.507723 4.342034 0.000000 6.707683 9.883836 11.369370 8.984293 12.372272 7.479025 13.827181 4.895097 4.615335 4.118169 2.181475 3.429833 2.724193 1.104238 9.825822 9.681626 11.696366 11.577768 9.386352 9.251244 12.209630 12.323841 7.166404 7.349493 14.133562 14.032564 14.557036 5.564190 4.825901 3.754142 2.520827 0.000000 6.692632 9.218357 10.753441 8.555673 11.587135 7.020274 13.095600 4.871132 4.357740 4.351994 2.177342 3.090384 3.085145 1.107617 9.019798 8.953797 11.137917 11.085230 9.023183 8.974500 11.374938 11.428401 6.643931 6.711489 13.446314 13.399764 13.728881 5.198415 5.186855 3.204253 3.194281 1.780684 0.000000 6.711539 9.719964 11.219667 8.882807 12.176481 7.370953 13.646707 4.895704 4.115592 4.618552 2.181913 2.723047 3.431234 1.104304 9.475823 9.649241 11.439247 11.584943 9.147515 9.343268 12.117331 11.980101 7.245097 6.994145 13.863093 13.981675 14.350035 4.817974 5.571429 2.516857 3.757171 1.787307 1.780571 0.000000 1.8344106 0.1521461 0.1480669 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 40256 LenC2= 6848 LenP2D= 21505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.24D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -904.296296216270 -904.406492321702 -0.110196105432 -904.634539200062 -0.228046878360 -904.631004058285 0.003535141777 -904.639848973545 -0.008844915260 -904.640849785595 -0.001000812050 -904.640865780874 -0.000015995279 -904.640868770103 -0.000002989229 -904.641042714050 -0.000173943947 -904.641042945873 -0.000000231823 -904.641042936085 0.000000009788 -904.641042991051 -0.000000054966 -904.641042993034 -0.000000001983 -904.641042993207 -0.000000000172 -904.641042993234 -0.000000000027 -904.641042993230 0.000000000004 -904.641042993 16 9.014302541679e+02 -3.938383066379e+03 1.223637905916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51224611e-01 8.18774411e-01 5.08590738e-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 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014291647 -0.035615914 -0.002253071 0.000027409 -0.004563444 -0.000196158 -0.000164935 0.005053142 0.000231944 -0.006855793 0.003089784 0.000084812 -0.000844470 -0.000092412 0.000094731 -0.005883135 0.013039733 0.000787093 -0.005344602 0.003012180 0.000188211 0.006011001 0.002910607 0.000173671 0.002263967 0.001520558 0.009935507 0.002197185 0.002671676 -0.009611236 0.006776807 0.001375403 0.000097588 0.001625019 0.000945184 0.002966516 0.001567606 0.001254653 -0.002894047 0.011373233 0.004890302 0.000309529 -0.000201344 -0.000106253 0.001933343 -0.000243797 0.000225749 -0.001932625 0.000061432 -0.000076226 0.002099437 0.000025020 0.000271070 -0.002083100 0.001462811 0.001464546 0.000377098 0.001409045 0.001603715 -0.000171658 0.000787549 -0.000038184 -0.001230440 0.000845025 -0.000300060 0.001196484 -0.000690490 -0.000823288 -0.001409554 -0.000726122 -0.000958016 0.001356068 -0.000188956 -0.004083692 0.005425730 -0.000140097 -0.003405783 -0.005890161 -0.005523917 0.004377380 0.000258279 -0.002703223 -0.001949198 0.001118501 -0.002717786 -0.001773822 -0.001354616 0.003507713 0.000922524 0.004680059 0.003520234 0.001499969 -0.004502407 0.001132341 -0.000410431 -0.004073310 0.000790988 0.004982415 0.000314087 0.001135926 -0.000913865 0.003973695 0.035615914 0.005087728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.648536445007 -904.650664319610 -0.002127874603 -904.650669394442 -0.000005074832 -904.650670503028 -0.000001108586 -904.650909536983 -0.000239033955 -904.650909569945 -0.000000032962 -904.650909633765 -0.000000063819 -904.650909821025 -0.000000187260 -904.650909828578 -0.000000007553 -904.650909828774 -0.000000000197 -904.650909828832 -0.000000000058 -904.650909828833 0.000000000000 -904.650909829 12 9.006944389242e+02 -3.904479526253e+03 1.207101791507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.067541 -9.928464 -9.918145 -9.917292 -9.907573 -9.906889 -9.905097 -9.904708 -9.895359 -9.894091 -9.891508 -9.888380 -9.887311 -9.879068 -7.668543 -5.692030 -5.687380 -5.677108 -0.781973 -0.735445 -0.716884 -0.696085 -0.674775 -0.662081 -0.628579 -0.594926 -0.555196 -0.548180 -0.520956 -0.514490 -0.509770 -0.439658 -0.428178 -0.414961 -0.402414 -0.398995 -0.380045 -0.375300 -0.374083 -0.373082 -0.357896 -0.346331 -0.342133 -0.340237 -0.323713 -0.314008 -0.310103 -0.300006 -0.298638 -0.285142 -0.282855 -0.274405 -0.270536 -0.268319 -0.226504 -0.214818 -0.182578 -0.042341 -0.038903 0.020776 0.036228 0.084415 0.087697 0.092833 0.097125 0.107825 0.111110 0.114344 0.137385 0.141109 0.142956 0.149560 0.152333 0.153728 0.156478 0.163661 0.165252 0.177769 0.179465 0.183391 0.184935 0.190288 0.194203 0.200086 0.207690 0.209451 0.221279 0.230715 0.244662 0.246590 0.248628 0.254472 0.261226 0.277138 0.278630 0.289031 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74104 1.22735 0.97784 1.00810 1.06895 0.88709 1.78793 1.79477 1.81256 0.21249 0.21217 0.20898 0.56602 0.64398 0.87747 0.28580 0.56453 0.95277 1.17431 0.81423 0.72457 0.61837 0.85788 0.87547 0.91629 0.05426 0.13413 0.18789 1.17432 0.81424 0.72534 0.61166 0.85593 0.87857 0.91504 0.04528 0.13215 0.19453 1.17429 0.81424 0.72322 0.61527 0.84234 0.88730 0.92857 0.02418 0.14389 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0.27887 0.51132 0.27291 0.51434 0.23852 0.51405 0.23277 0.51588 0.25349 0.51584 0.25309 0.50993 0.26413 0.50675 0.25724 0.50994 0.26454 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 S C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.170149 -0.357406 -0.347052 -0.331401 -0.354463 -0.676174 -0.694336 -0.195153 -0.218139 -0.247804 0.444942 -0.379176 -0.373904 -0.804520 0.188570 0.188904 0.188658 0.188668 0.208465 0.210032 0.194734 0.194646 0.261046 0.254868 0.210286 0.210282 0.215773 0.247137 0.253187 0.230631 0.231074 0.225947 0.236006 0.225524 0.00000 7.93486877e-02 8.65701582e-01 1.07517449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2017 2.2004 0.2733 2.2265 -82.4176 -99.9233 -89.1768 4.9122 -0.4003 0.1897 8.0883 -9.4174 1.3290 4.9122 -0.4003 0.1897 104.1526 34.8429 10.9717 9.5756 34.2367 0.0049 27.7296 9.0766 3.9153 3.3428 -9004.3582 -602.4848 -380.5301 117.4696 14.1711 8.8508 -45.3809 35.5051 -36.5135 -1640.5154 -1528.2795 -171.9672 -5.9174 11.4471 6.6330 0 -904.6509098 5.206E-9 6.378E-6 6.013468,-7.0015808,0.9881128,3.6521162,-0.2976322,0.1410476 C01 [X(C13H20S1)] 0.0793487 0.8657016 0.1075174 @ -0.000016092 -0.000013440 -0.000004111 -0.000002307 0.000000800 0.000001763 -0.000000714 0.000002254 0.000002124 0.000014332 0.000000594 0.000001169 0.000000957 -0.000002133 -0.000000247 -0.000007379 -0.000002088 -0.000000757 -0.000000361 -0.000000490 0.000002532 0.000030245 0.000018037 0.000011530 -0.000016380 -0.000006501 0.000001181 -0.000016156 -0.000013488 -0.000008403 -0.000009148 0.000001800 -0.000007826 0.000009520 0.000015883 -0.000003088 0.000013709 -0.000004886 0.000000863 -0.000000417 0.000000104 -0.000005160 0.000000411 0.000003069 -0.000001221 -0.000000214 -0.000002740 -0.000000499 0.000000862 0.000000960 0.000003941 -0.000000663 -0.000002671 0.000004184 -0.000002631 -0.000000238 0.000004772 -0.000002230 -0.000003850 0.000005172 -0.000000848 -0.000000461 -0.000000904 0.000000759 0.000002123 -0.000001509 0.000002178 -0.000001412 -0.000000288 0.000004651 0.000001364 0.000001345 -0.000000049 0.000002441 0.000003328 -0.000000174 -0.000002288 0.000003829 -0.000000343 -0.000000741 0.000000007 -0.000001240 0.000008860 0.000000402 -0.000002393 -0.000001958 0.000003382 0.000002837 0.000003164 -0.000002773 -0.000002580 -0.000002949 -0.000000010 0.000000008 0.000001485 -0.000005327 -0.000002008 -0.000000703 -0.000003376 0.000003857 0.000000098 -0.000006025 188.20409999999993 AuxInfo=1/0/N:7,14,5,3,2,4,12,13,9,10,6,11,8,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34SCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s8;s8;;s9s11;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000220650 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.20409999999993 0 1 AuxInfo=1/0/N:7,14,5,3,2,4,12,13,9,10,6,11,8,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34SCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s8;s8;;s9s11;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1693.inp" -scrdir="/scratch/" chk=000220650-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220650 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000114 0.000025 0.089439 0.029494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.634531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.0323610468 188 428 188 57 57 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 34 34 34 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 0 188.20409999999993 AuxInfo=1/0/N:7,14,5,3,2,4,12,13,9,10,6,11,8,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34SCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s8;s8;;s9s11;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250141 0.000000 5.392581 1.545945 0.000000 2.822166 1.548062 2.576454 0.000000 6.772123 2.581236 1.545835 3.961921 0.000000 1.911214 2.559391 3.942446 1.536706 5.140621 0.000000 7.965381 3.959879 2.575537 5.151961 1.544086 6.482054 0.000000 1.846989 5.430238 6.791273 4.261280 8.010925 2.872531 9.347527 0.000000 2.841553 5.938911 7.346720 4.931059 8.464776 3.517888 9.845507 1.414941 0.000000 2.830850 6.285131 7.643791 5.167773 8.830778 3.806610 10.171627 1.414236 2.443723 0.000000 4.702613 7.819498 9.300816 6.905017 10.332426 5.392875 11.776370 2.856039 2.466944 2.467191 0.000000 4.158238 7.131975 8.595540 6.234208 9.624845 4.757016 11.055848 2.449775 1.412775 2.818963 1.419637 0.000000 4.151377 7.427439 8.855119 6.426442 9.953414 4.978045 11.352062 2.449655 2.818555 1.413637 1.418835 2.434120 0.000000 6.221645 9.188333 10.696420 8.361125 11.651329 6.834012 13.126414 4.374938 3.860586 3.860712 1.519081 2.557726 2.556853 0.000000 4.559491 1.109925 2.180641 2.184790 2.807544 2.794839 4.248011 5.526895 5.769822 6.508061 7.726550 6.903121 7.534756 9.035215 0.000000 4.563907 1.109908 2.180408 2.184965 2.812859 2.784810 4.250194 5.524565 6.119491 6.173231 7.718694 7.193204 7.245794 9.024154 1.777437 0.000000 5.466685 2.181429 1.110040 2.801044 2.179879 4.234113 2.803084 6.976171 7.442583 7.961807 9.574076 8.752579 9.200728 11.000085 2.538362 3.096271 0.000000 5.476321 2.181285 1.110007 2.806412 2.180113 4.230750 2.801550 6.978362 7.719646 7.694644 9.570051 8.985227 8.968821 10.992698 3.096332 2.533234 1.776074 0.000000 2.962393 2.183582 2.812986 1.108520 4.252490 2.174358 5.275519 4.544933 5.062947 5.624243 7.259966 6.438119 6.889272 8.736296 2.534325 3.099372 2.580705 3.143607 0.000000 2.977841 2.183219 2.802624 1.108371 4.249172 2.174001 5.266489 4.555478 5.472189 5.246823 7.267422 6.763580 6.586925 8.741305 3.098967 2.542632 3.118755 2.575281 1.778489 0.000000 6.973340 2.806658 2.178858 4.250824 1.109309 5.254988 2.181724 8.074158 8.590127 8.751199 10.254353 9.667622 9.817729 11.519942 3.126137 2.581538 3.093935 2.534817 4.786984 4.446197 0.000000 6.966323 2.807885 2.178470 4.247696 1.109265 5.258792 2.182060 8.073403 8.343611 8.988034 10.259804 9.453614 10.031350 11.528878 2.577091 3.137227 2.532631 3.093800 4.437864 4.781248 1.774849 0.000000 2.476447 2.849315 4.280884 2.198321 5.323236 1.103557 6.718875 2.991684 3.781324 3.554784 5.205223 4.817531 4.648876 6.576353 3.190375 2.623022 4.811764 4.458048 3.104719 2.532779 5.204333 5.511555 0.000000 2.478278 2.833850 4.276446 2.196726 5.309118 1.103810 6.712228 2.990850 3.164196 4.109883 5.202500 4.351055 5.082596 6.575236 2.616165 3.152323 4.470521 4.805409 2.542272 3.103931 5.482519 5.193225 1.798247 0.000000 8.057444 4.283793 2.842601 5.308498 2.198390 6.702000 1.106442 9.522205 9.955087 10.451762 12.030000 11.214812 11.661414 13.410385 4.473520 4.815484 2.617206 3.163593 5.197855 5.482709 3.108315 2.548318 7.105095 6.873764 0.000000 8.062613 4.282231 2.842221 5.310148 2.198167 6.698119 1.106451 9.521919 10.162932 10.246627 12.024413 11.395988 11.476121 13.401758 4.812104 4.470501 3.165944 2.615148 5.499865 5.190413 2.547826 3.108394 6.867198 7.095350 1.785615 0.000000 8.915162 4.779211 3.539023 6.093060 2.204190 7.336666 1.105578 10.208827 10.652109 11.015730 12.527928 11.809315 12.143600 13.829852 4.935240 4.939301 3.819336 3.818208 6.264086 6.258237 2.529294 2.530001 7.503263 7.491896 1.787233 1.787193 0.000000 2.965628 5.657932 6.997235 4.701819 8.097088 3.454984 9.439246 2.175691 1.095578 3.435263 3.458080 2.181514 3.913873 4.738058 5.353008 6.009244 6.961708 7.480673 4.637159 5.394156 8.343473 7.883197 3.984215 2.873960 9.450292 9.838946 10.241532 0.000000 2.944745 6.272933 7.528217 5.122429 8.748929 3.949142 10.020708 2.172808 3.433869 1.095006 3.459050 3.913961 2.183876 4.739351 6.675144 6.089644 7.905440 7.422634 5.662594 4.970831 8.619221 9.039005 3.578701 4.512860 10.346519 9.978681 10.888367 4.336295 0.000000 5.014127 7.716451 9.172411 6.916484 10.128765 5.482623 11.565701 3.439535 2.172741 3.915900 2.179551 1.096994 3.430995 2.762769 7.346717 7.831461 9.271413 9.661487 7.034437 7.554669 10.213228 9.847110 5.622459 4.898045 11.679383 11.990669 12.278039 2.504398 5.010879 0.000000 5.003689 8.196469 9.600777 7.221981 10.677798 5.820526 12.064440 3.439166 3.915461 2.173243 2.178918 3.431189 1.096965 2.761785 8.378838 7.914895 10.013906 9.632338 7.758366 7.269490 10.462809 10.816342 5.360982 6.023367 12.433138 12.124024 12.844039 5.010698 2.507723 4.342035 0.000000 6.707683 9.883836 11.369370 8.984293 12.372272 7.479024 13.827182 4.895097 4.615335 4.118169 2.181475 3.429833 2.724192 1.104238 9.825822 9.681626 11.696365 11.577768 9.386352 9.251244 12.209630 12.323841 7.166404 7.349493 14.133562 14.032564 14.557036 5.564190 4.825900 3.754141 2.520827 0.000000 6.692632 9.218357 10.753442 8.555673 11.587135 7.020274 13.095600 4.871132 4.357740 4.351994 2.177343 3.090385 3.085145 1.107617 9.019798 8.953798 11.137917 11.085231 9.023184 8.974500 11.374938 11.428401 6.643931 6.711488 13.446314 13.399764 13.728881 5.198416 5.186855 3.204253 3.194281 1.780684 0.000000 6.711539 9.719963 11.219667 8.882806 12.176481 7.370953 13.646707 4.895704 4.115592 4.618552 2.181913 2.723047 3.431234 1.104303 9.475823 9.649242 11.439247 11.584943 9.147514 9.343268 12.117331 11.980100 7.245097 6.994144 13.863092 13.981675 14.350035 4.817974 5.571429 2.516856 3.757171 1.787308 1.780571 0.000000 C13H20S 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 0 188.20409999999993 AuxInfo=1/0/N:7,14,5,3,2,4,12,13,9,10,6,11,8,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:34SCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s8;s8;;s9s11;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8344105 0.1521461 0.1480669 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= 8256 NPrTT= 40256 LenC2= 6848 LenP2D= 21505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.24D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -904.320580652343 -904.418202051017 -0.097621398673 -904.641800339411 -0.223598288395 -904.639736234485 0.002064104927 -904.649119186741 -0.009382952257 -904.650793969632 -0.001674782891 -904.650828383394 -0.000034413762 -904.650832909192 -0.000004525798 -904.650872596882 -0.000039687690 -904.650872800235 -0.000000203353 -904.650872725724 0.000000074511 -904.650872957671 -0.000000231948 -904.650872963168 -0.000000005497 -904.650872963231 -0.000000000063 -904.650872963221 0.000000000010 -904.650872963 15 9.006946852458e+02 -3.904480007869e+03 1.207102088614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209835. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 2.80D+02 8.93D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 5.49D+01 1.83D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 2.13D-01 6.16D-02. 101 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 4.43D-05 6.62D-04. 48 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 4.50D-09 6.46D-06. 4 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 4.04D-13 5.78D-08. 2 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 2.66D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 461 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.369 -19.098 126.778 9.681 9.938 127.970 316.758 -41.406 227.646 24.287 31.248 245.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1328.200S Tue Dec 5 14:37:43 2017 -88.06754 -9.92846 -9.91814 -9.91729 -9.90756 -9.90688 -9.90509 -9.90470 -9.89536 -9.89409 -9.89151 -9.88838 -9.88731 -9.87907 -7.66854 -5.69203 -5.68738 -5.67710 -0.78197 -0.73544 -0.71688 -0.69608 -0.67477 -0.66208 -0.62858 -0.59492 -0.55519 -0.54818 -0.52095 -0.51449 -0.50977 -0.43965 -0.42817 -0.41496 -0.40241 -0.39899 -0.38005 -0.37530 -0.37408 -0.37308 -0.35790 -0.34633 -0.34213 -0.34023 -0.32371 -0.31401 -0.31010 -0.30000 -0.29863 -0.28514 -0.28286 -0.27440 -0.27053 -0.26832 -0.22650 -0.21482 -0.18257 -0.04234 -0.03890 0.02078 0.03623 0.08442 0.08770 0.09283 0.09712 0.10783 0.11111 0.11435 0.13739 0.14111 0.14296 0.14956 0.15233 0.15373 0.15648 0.16366 0.16525 0.17777 0.17946 0.18339 0.18493 0.19029 0.19421 0.20009 0.20769 0.20945 0.22128 0.23072 0.24466 0.24661 0.24863 0.25448 0.26123 0.27714 0.27863 0.28907 0.29528 0.30373 0.31388 0.31830 0.32294 0.32790 0.33914 0.34038 0.34313 0.35367 0.35896 0.37454 0.38417 0.38848 0.39964 0.40403 0.41017 0.41856 0.42410 0.42802 0.44057 0.44662 0.44774 0.47233 0.48483 0.49165 0.49918 0.50568 0.51970 0.52777 0.55065 0.57827 0.61025 0.62454 0.63717 0.65152 0.68223 0.72100 0.74285 0.78140 0.79767 0.83580 0.85294 0.88325 0.89276 0.91850 0.94433 0.95610 0.96405 0.96524 0.99285 0.99728 0.99876 1.01880 1.03715 1.04635 1.07687 1.08186 1.08376 1.08588 1.10516 1.14270 1.15412 1.15748 1.16222 1.17655 1.18264 1.20102 1.23665 1.26897 1.32943 1.34626 1.45854 1.49151 5.16187 5.18855 5.28346 7.46778 22.30710 22.48624 22.52825 22.56678 22.57210 22.60843 22.61749 22.64631 22.65905 22.67062 22.68058 22.68675 22.78181 191.71782 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 S C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.170141 -0.357410 -0.347030 -0.331328 -0.354429 -0.676218 -0.694367 -0.195205 -0.218101 -0.247805 0.445009 -0.379215 -0.373907 -0.804518 0.188565 0.188897 0.188645 0.188661 0.208443 0.210020 0.194720 0.194639 0.261060 0.254876 0.210291 0.210288 0.215780 0.247153 0.253184 0.230641 0.231070 0.225940 0.235994 0.225516 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 S C C C C C C C C C C C C C 0.170141 0.020053 0.030275 0.087135 0.034929 -0.160283 -0.058007 -0.195205 0.029052 0.005379 0.445009 -0.148574 -0.142837 -0.117067 0.00000 7.88466310e-02 -8.38860037e-01 2.39716775e-01 2.30368670e+02 -1.90979238e+01 1.26778088e+02 9.68113690e+00 9.93791427e+00 1.27969580e+02 -5.4987 -2.2738 0.0019 0.0024 0.0026 4.4110 9.3345 19.5461 32.0302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7043 19.2231 31.8487 32.8723 51.6847 77.9268 84.8129 119.8081 134.9203 137.0430 191.4252 225.4202 228.4622 255.5105 317.2356 358.1155 362.0474 407.9014 424.5041 436.1890 503.7799 609.9469 631.7156 692.0735 716.0738 725.8175 741.2694 785.5514 788.0855 822.6926 848.2403 869.8615 889.3938 954.7004 971.0079 974.6697 984.7405 1004.2882 1006.1908 1030.7296 1046.9386 1057.0793 1066.3282 1076.7740 1080.5820 1111.9675 1115.3455 1185.4129 1189.6182 1217.8120 1219.4714 1236.7445 1260.4180 1278.3955 1288.2026 1291.3098 1295.2184 1313.2164 1347.4955 1354.5024 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