Gaussian 09 GINC-KIMIK2032 CBGUSER 000272860 EM64L-G09RevD.01 14-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 342.3058999999998 0 1 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s1s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30648.inp" -scrdir="/scratch/" chk=000272860.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 000272860 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 45 9 26 5 6 9 7 27 28 8 29 30 11 13 12 14 10 15 16 17 31 18 32 19 33 20 34 21 26 22 35 23 36 24 37 23 38 24 39 25 40 25 41 42 43 44 1.7927 1.3568 1.223 1.1973 1.4905 1.4847 1.3926 1.5108 1.1202 1.1134 1.5111 1.1161 1.1202 1.4033 1.401 1.4021 1.4027 1.5065 1.4033 1.3998 1.3962 1.0947 1.398 1.0889 1.3986 1.0882 1.397 1.0889 1.4013 1.486 1.3985 1.0919 1.3996 1.0886 1.3982 1.089 1.3981 1.0884 1.399 1.0889 1.3981 1.0913 1.3982 1.0905 1.0879 1.0882 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 26 5 5 6 4 4 4 7 7 27 4 4 4 8 8 29 5 5 11 6 6 12 2 2 4 9 9 15 7 7 17 8 8 18 7 7 19 8 8 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 17 17 19 18 18 20 21 21 22 1 1 3 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 45 6 9 9 7 27 28 27 28 28 8 29 30 29 30 30 11 13 13 12 14 14 4 10 10 15 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 26 26 22 35 35 23 36 36 24 37 37 23 38 38 24 39 39 25 40 40 25 41 41 19 42 42 20 43 43 22 44 44 3 15 15 97.8025 116.3618 118.279 124.5993 110.8853 108.5135 108.9715 110.1133 111.7319 106.4778 111.4454 110.683 108.8306 108.8784 111.4517 105.3911 119.5514 120.5135 119.9352 119.716 120.4911 119.7818 120.4344 121.2771 118.2546 121.8075 118.2331 119.844 119.948 119.5684 120.483 119.9749 120.2531 119.7717 119.8776 120.2492 119.8731 120.012 119.8686 120.1181 120.1096 121.1297 118.7543 119.9567 119.776 120.261 120.1305 119.8266 120.0421 120.1984 119.8192 119.9824 120.1784 119.8395 119.9821 120.1734 119.8765 119.9501 119.7855 120.1808 120.0337 120.1538 119.8091 120.0358 119.9293 120.0383 120.0322 119.8589 120.0859 120.0552 120.1487 119.7883 120.0628 121.5937 110.6466 127.7565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 45 45 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 27 27 28 28 4 4 29 29 30 30 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 2 2 4 4 9 9 16 16 9 9 15 15 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 10 10 26 26 10 10 21 21 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 26 26 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 15 7 27 28 7 27 28 8 29 30 8 29 30 2 10 2 10 11 13 11 13 11 13 12 14 12 14 12 14 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 15 16 15 16 21 26 21 26 22 35 22 35 23 36 23 36 24 37 24 37 23 38 23 38 24 39 24 39 25 40 25 40 1 3 1 3 25 41 25 41 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 43 22 44 22 44 21 44 21 44 2.8942 -177.711 -81.9727 156.9683 41.4106 88.5073 -32.5516 -148.1093 -62.3878 176.2884 60.9173 127.8041 6.4803 -108.8908 8.4234 -173.6698 178.0518 -4.0414 -77.322 102.6172 42.7882 -137.2726 160.897 -19.1638 125.6237 -55.5929 -112.0076 66.7758 3.8247 -177.3919 -179.7103 0.5725 0.3501 -179.3671 179.706 -0.2111 -0.3551 179.7279 178.5579 -1.2102 -0.2343 179.9976 -178.7688 1.6513 0.0139 -179.566 -107.0916 68.9957 75.0201 -108.8926 175.7952 -5.1276 -0.2305 178.8468 -176.3215 2.7748 -0.1549 178.9414 -0.1215 179.5502 179.5931 -0.7352 0.2707 -179.7808 -179.9601 -0.0117 0.132 -179.8915 -179.9506 0.0259 0.1713 -179.8584 179.7501 -0.2796 0.4032 -179.5706 -178.6958 1.3304 91.2097 -89.4423 -89.7008 89.6472 0.3675 179.9556 -178.7243 0.8637 -0.1019 179.7896 -179.7729 0.1186 -0.0857 179.9082 179.9659 -0.0402 0.0967 -179.7948 -179.8797 0.2288 -0.1357 179.8704 179.894 -0.0999 -0.1911 -179.9953 179.7827 -0.0214 -0.1943 179.6093 -179.7814 0.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 17198 LenP2D= 53430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00061029 0.00000018 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.52318 2.61932 2.40809 2.36759 2.82138 2.79549 2.62681 2.88154 2.08390 2.08805 2.88908 2.08327 2.09268 2.68180 2.67929 2.67561 2.67973 2.87506 2.69488 2.68104 2.66864 2.07088 2.67200 2.07364 2.67204 2.07423 2.66815 2.07300 2.68871 2.83175 2.66426 2.06887 2.67516 2.07122 2.67100 2.07072 2.67150 2.07102 2.67453 2.07092 2.65963 2.06847 2.67320 2.06959 2.07102 2.07047 2.06903 1.63754 2.03672 2.06235 2.18327 1.97944 1.84769 1.87782 1.93145 1.92451 1.89964 1.98177 1.89193 1.90305 1.90280 1.91291 1.86788 2.09998 2.10661 2.07655 2.09577 2.11081 2.07597 2.13492 2.07200 2.07198 2.20138 2.01101 2.07031 2.10209 2.07981 2.10127 2.10583 2.08579 2.09155 2.10617 2.08405 2.09289 2.10397 2.08273 2.09647 2.08953 2.18373 2.00992 2.11671 2.06842 2.09804 2.09838 2.09176 2.09300 2.09567 2.09238 2.09512 2.09418 2.09394 2.09504 2.09753 2.09227 2.09339 2.10931 2.06623 2.10757 2.09307 2.09095 2.09916 2.08899 2.09725 2.09692 2.08737 2.09834 2.09747 2.08632 2.09458 2.10225 2.12254 2.00098 2.15644 0.12738 -3.09745 -1.20612 2.95610 0.92713 1.89344 -0.22753 -2.25650 -1.04414 3.12178 1.09412 2.14274 0.02548 -2.00218 0.04107 3.08191 3.13676 -0.10558 -1.39697 1.75575 0.67641 -2.45406 2.77912 -0.35134 2.37220 -0.80815 -1.79982 1.30302 0.23939 -2.94095 -3.13407 0.00317 -0.00342 3.13382 3.13505 0.00714 0.00444 -3.12347 3.09591 -0.04078 -0.00770 3.13879 -3.10023 0.04761 0.00304 -3.13230 -2.00984 1.09778 1.22882 -1.94674 -3.12340 0.01373 0.05320 -3.09285 3.13976 -0.00642 -0.03308 3.10392 0.00017 3.13098 -3.13702 -0.00621 0.00707 -3.13906 -3.13944 -0.00238 -0.00220 -3.13553 3.12564 -0.00768 0.00225 -3.14035 3.13755 -0.00506 -0.03919 3.11562 3.10643 -0.02194 0.77838 -2.44828 -2.36750 0.68903 -0.00224 -3.14016 -3.13916 0.00611 0.00213 3.13610 -3.12868 0.00530 -0.00167 3.13721 -3.13873 0.00016 -0.00112 -3.13510 3.13221 -0.00178 -0.00295 3.14135 3.13966 0.00078 0.00346 -3.12877 3.13152 -0.00071 0.01732 -3.13367 -3.12796 0.00423 -0.00002 0.00002 0.00005 0.00011 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 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 -0.00003 -0.00009 0.00004 0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00006 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00005 0.00003 -0.00002 -0.00005 -0.00009 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00011 0.00013 -0.00008 0.00002 -0.00005 0.00005 -0.00006 0.00012 -0.00009 0.00012 0.00003 0.00007 -0.00013 0.00000 0.00015 -0.00011 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00016 -0.00014 -0.00011 0.00011 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00011 -0.00006 0.00012 0.00008 -0.00005 0.00053 0.00050 0.00037 -0.00009 -0.00021 -0.00030 -0.00053 -0.00065 -0.00074 -0.00016 0.00003 0.00029 0.00048 0.00013 -0.00001 0.00015 0.00000 0.00030 0.00015 -0.00071 -0.00053 -0.00056 -0.00038 -0.00059 -0.00042 -0.00007 -0.00012 0.00008 0.00002 0.00010 0.00025 -0.00005 0.00011 0.00015 0.00014 -0.00002 -0.00003 -0.00011 -0.00016 0.00007 0.00002 0.00003 -0.00034 -0.00014 -0.00051 -0.00035 -0.00043 0.00003 -0.00005 0.00019 0.00013 -0.00015 -0.00021 -0.00006 -0.00004 -0.00001 0.00001 -0.00002 -0.00006 -0.00001 -0.00005 0.00001 0.00001 -0.00015 -0.00015 -0.00006 -0.00009 -0.00001 -0.00004 0.00012 -0.00004 0.00019 0.00003 0.00034 0.00038 0.00026 0.00031 0.00012 -0.00004 0.00018 0.00002 0.00002 0.00007 0.00000 0.00005 0.00003 0.00003 0.00006 0.00007 0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00004 0.00003 -0.00015 -0.00023 0.00001 -0.00006 0.00003 0.00011 0.00020 0.00027 3.52334 2.61937 2.40803 2.36753 2.82149 2.79534 2.62685 2.88151 2.08390 2.08803 2.88913 2.08327 2.09268 2.68179 2.67934 2.67563 2.67970 2.87501 2.69479 2.68101 2.66864 2.07089 2.67197 2.07365 2.67199 2.07424 2.66815 2.07301 2.68873 2.83179 2.66427 2.06887 2.67514 2.07121 2.67102 2.07072 2.67151 2.07102 2.67450 2.07092 2.65966 2.06848 2.67318 2.06959 2.07102 2.07047 2.06903 1.63745 2.03671 2.06225 2.18339 1.97936 1.84771 1.87777 1.93150 1.92445 1.89976 1.98168 1.89206 1.90309 1.90288 1.91278 1.86788 2.10012 2.10650 2.07651 2.09577 2.11081 2.07597 2.13491 2.07216 2.07184 2.20128 2.01112 2.07030 2.10209 2.07984 2.10125 2.10583 2.08577 2.09157 2.10621 2.08401 2.09288 2.10398 2.08273 2.09646 2.08958 2.18371 2.00989 2.11672 2.06840 2.09806 2.09840 2.09172 2.09301 2.09567 2.09239 2.09512 2.09416 2.09395 2.09505 2.09753 2.09226 2.09340 2.10927 2.06625 2.10759 2.09307 2.09096 2.09915 2.08899 2.09723 2.09694 2.08738 2.09832 2.09749 2.08632 2.09456 2.10227 2.12253 2.00101 2.15642 0.12727 -3.09751 -1.20600 2.95618 0.92709 1.89397 -0.22703 -2.25613 -1.04424 3.12157 1.09382 2.14221 0.02483 -2.00292 0.04091 3.08195 3.13705 -0.10510 -1.39684 1.75574 0.67655 -2.45405 2.77942 -0.35119 2.37149 -0.80868 -1.80038 1.30264 0.23880 -2.94137 -3.13414 0.00305 -0.00335 3.13384 3.13515 0.00739 0.00440 -3.12336 3.09606 -0.04064 -0.00772 3.13876 -3.10034 0.04745 0.00311 -3.13228 -2.00981 1.09744 1.22867 -1.94725 -3.12374 0.01330 0.05323 -3.09291 3.13996 -0.00629 -0.03323 3.10371 0.00010 3.13094 -3.13703 -0.00619 0.00705 -3.13911 -3.13945 -0.00243 -0.00219 -3.13552 3.12549 -0.00783 0.00219 -3.14044 3.13753 -0.00510 -0.03907 3.11558 3.10663 -0.02190 0.77871 -2.44789 -2.36724 0.68934 -0.00212 -3.14020 -3.13898 0.00613 0.00215 3.13618 -3.12868 0.00535 -0.00165 3.13724 -3.13866 0.00022 -0.00111 -3.13514 3.13221 -0.00182 -0.00293 3.14136 3.13970 0.00081 0.00331 -3.12899 3.13153 -0.00077 0.01736 -3.13357 -3.12776 0.00450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000017 0.002399 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.062482e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 45 9 26 5 6 9 7 27 28 8 29 30 11 13 12 14 10 15 16 17 31 18 32 19 33 20 34 21 26 22 35 23 36 24 37 23 38 24 39 25 40 25 41 42 43 44 1.8644 1.3861 1.2743 1.2529 1.493 1.4793 1.39 1.5248 1.1028 1.1049 1.5288 1.1024 1.1074 1.4191 1.4178 1.4159 1.4181 1.5214 1.4261 1.4187 1.4122 1.0959 1.414 1.0973 1.414 1.0976 1.4119 1.097 1.4228 1.4985 1.4099 1.0948 1.4156 1.096 1.4134 1.0958 1.4137 1.0959 1.4153 1.0959 1.4074 1.0946 1.4146 1.0952 1.0959 1.0956 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 26 5 5 6 4 4 4 7 7 27 4 4 4 8 8 29 5 5 11 6 6 12 2 2 4 9 9 15 7 7 17 8 8 18 7 7 19 8 8 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 17 17 19 18 18 20 21 21 22 1 1 3 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 45 6 9 9 7 27 28 27 28 28 8 29 30 29 30 30 11 13 13 12 14 14 4 10 10 15 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 26 26 22 35 35 23 36 36 24 37 37 23 38 38 24 39 39 25 40 40 25 41 41 19 42 42 20 43 43 22 44 44 3 15 15 93.8242 116.6952 118.1642 125.0919 113.4136 105.8647 107.591 110.6637 110.2661 108.8413 113.5472 108.3999 109.0368 109.0225 109.6019 107.0218 120.3198 120.6998 118.9774 120.0787 120.9403 118.9444 122.3217 118.7168 118.7157 126.13 115.2222 118.6203 120.441 119.1645 120.394 120.6551 119.5072 119.8371 120.6746 119.4072 119.9135 120.5486 119.3316 120.1189 119.7211 125.1187 115.1598 121.2786 118.5118 120.209 120.2284 119.8489 119.9198 120.073 119.8848 120.0417 119.9878 119.9738 120.0367 120.1797 119.8781 119.9422 120.8545 118.3861 120.7551 119.9241 119.8029 120.2727 119.6903 120.1633 120.1449 119.5976 120.2259 120.1762 119.5374 120.0103 120.4501 121.6127 114.6478 123.5551 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 45 45 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 27 27 28 28 4 4 29 29 30 30 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 2 2 4 4 9 9 16 16 9 9 15 15 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 10 10 26 26 10 10 21 21 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 26 26 5 5 5 5 5 5 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74105 1.22735 0.97743 1.00821 1.08343 0.86564 1.79080 1.80350 1.80313 0.21174 0.20979 0.20974 0.60775 0.76901 0.76626 0.34829 0.77982 0.76003 1.13242 0.85924 0.96736 0.85556 1.06440 1.29659 1.05361 0.33081 0.42119 0.24490 1.13246 0.85918 0.97555 0.85024 1.31393 1.04180 1.05022 0.38894 0.25376 0.24139 1.15927 0.83096 0.82476 0.70617 1.07950 0.96793 1.00997 0.32646 0.07107 0.14733 1.17426 0.81412 0.72329 0.75775 0.86148 0.84851 0.94397 0.08020 0.18417 0.20454 1.17426 0.81405 0.72368 0.75127 0.89973 0.93795 0.81675 0.15644 0.15930 0.11158 1.17437 0.81395 0.75828 0.35356 0.88838 0.86303 0.84906 -0.14979 -0.05155 -0.01970 1.17437 0.81391 0.75569 0.37838 0.85870 0.87591 0.86642 -0.06549 -0.09710 -0.08025 1.17441 0.81386 0.78478 0.27738 0.80966 0.88110 0.84734 0.15831 0.09629 0.09444 1.17430 0.81376 0.75577 0.43117 0.87676 0.87304 0.87344 -0.01520 0.06504 -0.06125 1.17436 0.81398 0.75344 0.55873 0.90455 0.86355 0.86074 0.01728 0.19748 0.23314 1.17436 0.81400 0.75246 0.54265 0.87968 0.88398 0.86705 0.21747 0.11518 0.21889 1.17436 0.81399 0.75324 0.53715 0.91859 0.86286 0.84899 0.14017 0.20816 0.16399 1.17435 0.81398 0.75176 0.54264 0.86303 0.90003 0.86981 0.09231 0.17814 0.18580 1.17427 0.81377 0.75361 0.39970 0.86139 0.89405 0.88240 0.02906 -0.01213 -0.07331 1.17436 0.81397 0.75440 0.54312 0.86713 0.87063 0.88970 0.11489 0.13856 0.21117 1.17438 0.81410 0.75452 0.51900 0.92004 0.85907 0.84416 0.10228 0.16986 0.10779 1.17439 0.81411 0.75608 0.50984 0.86109 0.89649 0.86357 0.05024 0.15631 0.14051 1.17438 0.81412 0.75550 0.51125 0.90552 0.86065 0.85644 -0.00174 0.15833 0.20016 1.17439 0.81411 0.75583 0.51415 0.87429 0.88197 0.86548 0.17070 0.02141 0.16148 1.17436 0.81400 0.75419 0.53953 0.86983 0.86710 0.88936 0.08292 0.12703 0.23271 1.17439 0.81411 0.75682 0.52167 0.88298 0.86353 0.87244 0.18418 0.07848 0.08324 1.17439 0.81414 0.75560 0.51986 0.92246 0.85011 0.84835 0.14468 0.08275 0.13042 1.17439 0.81414 0.75551 0.52404 0.87230 0.89528 0.85360 0.14674 0.12989 0.08029 1.17439 0.81413 0.75662 0.51958 0.86816 0.88299 0.86997 0.09286 0.17843 0.06682 1.17451 0.81365 0.78119 0.56767 0.91414 0.79532 0.81913 0.13165 0.17004 0.16874 0.50061 0.23966 0.50940 0.24953 0.50530 0.24314 0.50570 0.23300 0.51199 0.19766 0.51931 0.23588 0.52063 0.23737 0.51872 0.24087 0.51523 0.22240 0.51982 0.24478 0.51937 0.24921 0.51997 0.25270 0.51934 0.24991 0.51594 0.22341 0.51731 0.24261 0.51990 0.24812 0.51919 0.24696 0.51713 0.24244 0.50177 0.35688 -2.1216 0.2546 -1.9174 2.8710 -142.2952 -143.8288 -164.4481 3.4785 -11.1214 0.8146 7.8955 6.3619 -14.2574 3.4785 -11.1214 0.8146 -13.5967 30.5230 5.6748 -81.8467 -3.3201 11.4435 -26.8799 27.9759 -43.8455 -0.1928 -5227.0011 -5643.7166 -1308.7361 57.8917 -117.6238 235.8834 115.9566 75.5537 138.0048 -1727.9557 -1114.3667 -1137.0863 -3.0775 0.5520 81.1587 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 0 0 0 0 0 342.3058999999998 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s1s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569341 0.000000 2.737595 5.255426 0.000000 3.640376 2.334580 4.384399 0.000000 4.407476 2.786814 5.579394 1.493010 0.000000 4.101693 3.710614 3.892763 1.479308 2.530188 0.000000 4.247164 3.758256 5.565959 2.522601 1.524843 3.165836 0.000000 5.626179 4.699842 5.220671 2.516497 3.079975 1.528838 3.870921 0.000000 3.196237 1.274304 4.291201 1.390049 2.473954 2.546545 3.483877 3.651180 0.000000 3.317354 2.408657 3.659601 2.505827 3.873487 2.977079 4.804910 4.077956 1.521419 0.000000 3.682137 3.801334 5.557293 3.291180 2.554211 4.109898 1.419149 5.098826 3.807343 5.085670 0.000000 6.483333 5.991240 5.798329 3.705813 3.997815 2.551826 4.393048 1.415869 4.946961 5.363784 5.678444 0.000000 5.242152 5.100513 6.106199 3.471958 2.557908 3.587181 1.417820 3.932104 4.659208 5.850218 2.444131 3.975378 0.000000 6.440386 4.745384 6.187512 3.025843 3.514021 2.564667 4.672129 1.418050 3.865588 4.239605 5.903508 2.441090 4.903583 0.000000 2.837549 3.538052 2.427067 3.324564 4.739752 3.353905 5.343082 4.617886 2.628100 1.426067 5.476922 5.694682 6.257656 5.077551 0.000000 4.648460 3.014544 4.831145 3.476798 4.734514 3.929652 5.900324 4.656253 2.483377 1.418746 6.275843 6.007559 6.944745 4.392166 2.446378 0.000000 4.300260 5.149290 6.083895 4.567532 3.854299 5.144969 2.457437 6.108682 5.125112 6.290611 1.412182 6.446180 2.821610 7.060310 6.471035 7.555700 0.000000 7.872699 7.073097 7.124101 4.888493 5.032150 3.856485 5.514202 2.458756 6.093024 6.489732 6.872381 1.413963 4.970815 2.823208 6.913030 6.928334 7.627336 0.000000 5.695671 6.174109 6.590243 4.702161 3.860036 4.739690 2.460706 5.176280 5.788935 6.925726 2.826825 5.011785 1.413981 6.249956 7.145914 8.122219 2.446438 5.971488 0.000000 7.835004 6.048984 7.444364 4.391169 4.651546 3.862732 5.734545 2.457576 5.248872 5.593736 7.055162 2.821008 5.736613 1.411922 6.412856 5.583006 8.149233 2.444772 7.039950 0.000000 3.993795 4.741494 2.913762 4.621394 6.079455 4.455185 6.737860 5.520383 3.904479 2.463719 6.892487 6.532442 7.589727 5.850870 1.422803 2.811835 7.847683 7.641954 8.468336 7.067830 0.000000 5.421390 4.357525 5.094323 4.734956 6.074906 4.912666 7.184163 5.567387 3.807622 2.465282 7.534224 6.821911 8.164476 5.285761 2.834517 1.409866 8.753626 7.673674 9.303736 6.345534 2.438221 0.000000 5.287343 6.196928 6.580915 5.152240 4.368712 5.412716 2.843892 6.144993 5.985278 7.118577 2.451772 6.166852 2.448690 7.212044 7.242260 8.393167 1.415631 7.241363 1.413697 8.146747 8.586945 9.570364 0.000000 8.469518 7.101241 7.856576 5.168609 5.309133 4.372310 6.102710 2.844165 6.222028 6.590213 7.486661 2.449497 5.770576 2.450659 7.225072 6.752064 8.406290 1.413432 6.922718 1.415299 7.880838 7.470040 8.164712 0.000000 5.157104 5.076171 4.299946 5.203847 6.649883 5.130542 7.546018 5.946675 4.368544 2.852186 7.802746 7.054756 8.447320 5.949404 2.461538 2.445120 8.884087 8.000581 9.457058 7.044756 1.407418 1.414595 9.657268 8.000037 0.000000 1.864389 4.059654 1.252875 3.539294 4.767180 3.432953 4.927736 4.881732 3.185216 2.595734 4.861570 5.718682 5.719988 5.691142 1.498500 3.861343 5.596799 7.063529 6.358447 7.040205 2.466321 4.328064 6.304755 7.641670 3.783217 0.000000 4.594091 2.248341 6.152789 2.084536 1.102752 3.416792 2.174388 3.983521 2.469700 3.978464 2.740981 5.011067 3.384273 4.134512 5.016704 4.682799 4.114242 5.963167 4.571582 5.241883 6.347618 6.083525 4.864908 6.064725 6.801846 5.183513 0.000000 5.420498 3.611793 6.276736 2.108821 1.104947 2.718995 2.171007 2.666210 3.226661 4.494524 3.440220 3.457449 2.666862 2.908307 5.421754 5.165257 4.609423 4.264794 4.067799 3.826833 6.672374 6.469130 4.863063 4.422772 7.127722 5.560469 1.795546 0.000000 3.959537 3.899459 3.231815 2.105518 3.450154 1.102420 4.117094 2.156702 2.628142 2.443016 4.867777 3.148903 4.613962 2.957143 2.547923 3.353711 5.883100 4.380162 5.676488 4.243329 3.467147 4.109227 6.238300 4.824494 4.153036 2.834998 4.184547 3.722764 0.000000 3.897642 4.300272 3.614553 2.117394 2.810699 1.107399 2.868444 2.167867 3.217590 3.702576 3.726696 2.630203 3.029660 3.459524 3.769704 4.836104 4.519169 4.040512 3.965574 4.621922 4.903882 5.770194 4.622922 4.857211 5.796451 3.384497 3.807689 3.098298 1.776631 0.000000 3.251035 3.090113 5.509970 3.276539 2.746574 4.360322 2.175005 5.472811 3.376936 4.645856 1.095863 6.266728 3.434796 6.120533 5.112633 5.775220 2.182001 7.480769 3.922666 7.354078 6.514382 7.035079 3.446838 7.964087 7.356163 4.631595 2.565975 3.776380 4.967726 4.179797 0.000000 6.231126 6.319910 5.428069 3.985578 4.253067 2.747711 4.279933 2.176986 5.252702 5.666639 5.452770 1.097324 3.667256 3.435908 5.776741 6.505956 6.015796 2.178840 4.461746 3.918331 6.645945 7.301064 5.595260 3.442389 7.358960 5.519695 5.338287 3.899879 3.328910 2.367958 6.149939 0.000000 5.947499 5.489734 6.469802 3.601138 2.758213 3.456715 2.177912 3.364454 4.927534 6.044171 3.438284 3.186616 1.097636 4.283527 6.521398 7.011917 3.919165 4.005929 2.179936 4.920068 7.779320 8.197608 3.442675 4.806525 8.536502 6.139680 3.687962 2.429234 4.528534 3.030709 4.339777 2.997400 0.000000 6.147047 4.012843 6.143283 2.776267 3.401837 2.764864 4.769707 2.176761 3.256742 3.590449 5.855512 3.434028 5.295252 1.096987 4.640326 3.527441 7.130694 3.920185 6.680302 2.179753 5.399982 4.498537 7.488803 3.445089 5.348283 5.466366 3.765629 2.990928 2.997969 3.815677 5.875263 4.340386 4.847886 0.000000 5.292643 2.845040 5.777268 3.569065 4.582297 4.244136 5.909116 4.751100 2.622609 2.166627 6.357425 6.153051 6.987046 4.219352 3.433220 1.094799 7.714371 6.950829 8.243530 5.311690 3.906584 2.177055 8.564611 6.597945 3.439158 4.752904 4.359731 4.898848 3.903851 5.235233 5.830733 6.777360 7.000861 3.201743 0.000000 4.399341 5.567302 6.427706 5.347246 4.729224 6.007559 3.448424 7.080385 5.687420 6.781288 2.176303 7.476143 3.917604 8.011179 6.877387 8.053539 1.096041 8.689422 3.439900 9.150067 8.217416 9.211456 2.180170 9.459998 9.287227 5.929856 4.828591 5.568686 6.643884 5.397833 2.512155 7.026728 5.015110 8.000354 8.244387 0.000000 8.612047 8.060156 7.735133 5.820956 5.883921 4.728608 6.163134 3.448604 7.070877 7.466780 7.501274 2.178075 5.405150 3.918977 7.783920 7.963881 8.101303 1.095778 6.210795 3.439477 8.487693 8.670554 7.538216 2.179284 8.910059 7.805837 6.854807 5.122189 5.244728 4.719691 8.208379 2.505903 4.406092 5.015948 8.027497 9.171397 0.000000 6.641463 7.182435 7.257470 5.548143 4.735795 5.379364 3.451372 5.603510 6.722143 7.800972 3.922738 5.162875 2.179180 6.706278 7.973525 8.977110 3.440917 5.954802 1.095937 7.331043 9.244300 10.121107 2.179601 7.003112 10.239921 7.162333 5.509981 4.758447 6.312977 4.556294 5.018562 4.517889 2.508909 7.274060 9.106329 4.347227 6.000290 0.000000 8.552764 6.411043 8.255515 5.069343 5.299870 4.739230 6.512727 3.448196 5.744449 6.043681 7.799176 3.916884 6.619293 2.176253 6.983063 5.789387 8.961336 3.438606 7.957101 1.095883 7.553034 6.487862 9.034750 2.179982 7.337619 7.770057 5.713415 4.466761 5.042214 5.589868 8.004429 5.014207 5.825467 2.508310 5.359358 9.938112 4.346485 8.278492 0.000000 4.225288 5.643435 2.621628 5.394290 6.833914 5.070361 7.317123 6.168844 4.789941 3.445155 7.393449 7.026019 8.077303 6.651731 2.168706 3.906262 8.202257 8.160254 8.825077 7.840641 1.094589 3.437238 8.884005 8.527588 2.180487 2.610190 7.178118 7.453297 4.062704 5.330207 7.070582 6.998880 8.303312 6.315411 5.000960 8.513790 8.917245 9.553128 8.393354 0.000000 6.471606 5.068792 6.167994 5.575485 6.835900 5.782674 8.047691 6.251796 4.656255 3.452305 8.444807 7.508446 9.030819 5.754755 3.929590 2.173013 9.708593 8.221010 10.224555 6.656113 3.433455 1.095179 10.533217 7.848358 2.182313 5.422756 6.767204 7.136195 5.024315 6.708269 7.918340 8.087111 9.001726 4.904449 2.505054 10.175322 9.233348 11.033661 6.624051 4.348611 0.000000 6.010121 7.216431 7.240803 6.217223 5.464627 6.408499 3.939821 7.133045 7.020104 8.102400 3.444801 7.042378 3.442743 8.245124 8.125115 9.408466 2.182702 8.079181 2.180763 9.143780 9.435227 10.552391 1.095938 9.074140 10.565339 7.075947 5.939281 5.938236 7.192610 5.548186 4.353049 6.376793 4.348992 8.559192 9.617542 2.513001 8.272530 2.512643 10.053277 9.648088 11.536877 0.000000 9.564954 8.102705 8.906557 6.235344 6.300969 5.467892 7.080292 3.939811 7.266621 7.620338 8.481689 3.443550 6.669768 3.443693 8.271240 7.688542 9.371566 2.181151 7.770437 2.182300 8.866356 8.346949 9.061531 1.095646 8.907857 8.719459 7.010402 5.354348 5.896467 5.932015 8.979577 4.348556 5.653037 4.350636 7.477798 10.438716 2.513572 7.756147 2.513023 9.507621 8.636083 9.938574 0.000000 6.073900 6.145977 4.972508 6.274502 7.729356 6.107979 8.615896 6.843059 5.462998 3.947050 8.867413 7.879225 9.480809 6.809473 3.451735 3.440105 9.916125 8.755322 10.469929 7.806746 2.172797 2.183965 10.671735 8.726500 1.094886 4.638758 7.891316 8.176293 5.085405 6.745787 8.421498 8.176660 9.544022 6.240099 4.348421 10.296268 9.627457 11.224748 8.048240 2.514782 2.521573 11.556057 9.579505 0.000000 1.386087 4.816607 2.637137 4.440991 5.070391 4.588539 4.535472 6.076055 4.337002 4.471147 3.897568 6.669646 5.233285 7.106505 3.767853 5.847166 4.082073 8.083570 5.373881 8.445969 4.781708 6.536938 4.849440 8.879799 6.089333 2.396225 5.440748 6.026232 4.503373 4.056092 3.772643 6.193560 5.997806 7.000378 6.541805 4.107279 8.679042 6.208691 9.274283 4.745886 7.617125 5.385406 9.966096 6.923467 0.000000 0.2095634 0.1774359 0.1179608 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= 294 294 294 294 294 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 17105 LenP2D= 52854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.60D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 295 295 295 296 296 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1451.06917291690 -1450.86628832692 0.202884589974 -1451.34855371928 -0.482265392357 -1451.43697906726 -0.088425347979 -1451.50338131702 -0.066402249768 -1451.51151304249 -0.008131725461 -1451.51390947177 -0.002396429282 -1451.51417957938 -0.000270107613 -1451.51420916975 -0.000029590374 -1451.51435360792 -0.000144438169 -1451.51436451427 -0.000010906346 -1451.51435862461 0.000005889657 -1451.51436706502 -0.000008440406 -1451.51436739991 -0.000000334892 -1451.51436741423 -0.000000014320 -1451.51436741540 -0.000000001172 -1451.51436741562 -0.000000000213 -1451.51436741579 -0.000000000175 -1451.51436741578 0.000000000011 -1451.51436742 19 1.446408802825e+03 -8.215411588921e+03 2.909103992782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.34705202e-01 1.00166815e-01 -7.54367205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016183803 -0.023447491 0.021757146 0.033780017 -0.014634141 0.062259972 -0.007186423 0.057405384 -0.065636948 -0.005736894 -0.002524218 -0.009343674 -0.006291567 0.003992033 0.013794949 0.005646478 -0.005642468 -0.006509461 -0.009985489 0.003450044 0.005607105 0.008124308 -0.006089107 -0.004602606 -0.027147123 0.018777977 -0.047532491 0.001408748 0.010862443 0.002567768 -0.000166977 -0.008375110 0.008409914 0.002584750 0.000759089 -0.003015307 -0.001746231 0.003438833 -0.002758569 -0.001109401 -0.003655192 0.004035824 -0.004190139 -0.001327378 -0.003326540 -0.003958193 0.000502180 0.007474662 0.006497318 -0.006696901 0.002467358 -0.000070957 0.008770637 -0.007138971 0.001883398 0.006883852 -0.008379627 -0.006932927 -0.001445444 0.007738400 0.001723899 -0.005142067 -0.006784528 -0.009275628 -0.002543299 0.006763842 0.009311215 0.000289878 -0.004550086 -0.006715622 0.008243429 -0.000060649 -0.004695880 -0.009624404 -0.005083960 0.002104898 -0.040281015 0.046177305 -0.002505016 -0.002794384 -0.010265841 0.001494121 -0.006509078 -0.002135876 0.005978807 0.004551896 0.006207705 -0.006678578 0.000285780 0.005382628 -0.000333741 0.000688973 0.000582807 0.004184520 -0.001074891 -0.003426146 -0.004512613 0.004166599 -0.000561063 0.000416813 -0.004077861 0.003096987 0.000065679 0.001329907 0.001749097 0.003716737 -0.003131714 0.001611017 0.000066932 0.003890203 -0.002881990 0.001448836 0.003384915 -0.003829560 -0.003624114 0.000050699 0.003199143 0.001549560 -0.000798678 -0.002144800 -0.002663734 -0.001191449 0.001377675 0.005079502 0.000275043 -0.002405311 -0.003348867 0.003905127 0.000273055 -0.001553780 -0.002633806 -0.001220470 0.007179554 0.007735176 -0.008939885 0.065636948 0.013419120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1451.53515498184 -1451.53509038080 0.000064601039 -1451.53502539999 0.000064980817 -1451.53503614881 -0.000010748824 -1451.53503354990 0.000002598908 -1451.53503636273 -0.000002812832 -1451.53503648607 -0.000000123337 -1451.53503648697 -0.000000000898 -1451.53503648732 -0.000000000346 -1451.53503648730 0.000000000018 -1451.53503648739 -0.000000000094 -1451.53503649 11 1.445095951458e+03 -8.136863318323e+03 2.870462004758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106245 -18.782268 -18.736911 -14.041612 -10.026200 -10.007913 -9.948192 -9.946345 -9.945864 -9.932287 -9.930914 -9.930291 -9.928330 -9.928246 -9.925595 -9.916336 -9.915857 -9.915735 -9.914820 -9.914595 -9.913591 -9.908817 -9.908511 -9.907426 -9.907268 -9.903762 -7.708680 -5.731330 -5.726062 -5.719001 -0.981336 -0.950969 -0.862308 -0.805629 -0.785813 -0.777485 -0.729203 -0.713095 -0.709474 -0.698505 -0.692681 -0.683250 -0.675230 -0.640822 -0.631235 -0.598454 -0.575165 -0.556139 -0.547716 -0.542225 -0.538735 -0.524712 -0.499147 -0.481087 -0.471634 -0.459096 -0.445933 -0.443605 -0.437788 -0.421859 -0.415460 -0.412152 -0.407096 -0.402445 -0.399795 -0.398032 -0.389009 -0.381799 -0.377879 -0.374117 -0.367359 -0.366059 -0.357432 -0.347279 -0.345558 -0.342805 -0.336778 -0.329185 -0.326622 -0.322174 -0.319606 -0.311787 -0.307689 -0.304558 -0.297912 -0.255319 -0.252714 -0.240530 -0.235839 -0.231475 -0.230297 -0.227028 -0.224111 -0.210715 -0.204363 -0.102054 -0.066188 -0.050164 -0.048671 -0.045156 -0.039985 -0.038791 -0.024132 -0.009992 0.024638 0.071801 0.076720 0.080701 0.086877 0.092372 0.094513 0.100690 0.106962 0.111688 0.120427 0.121533 0.123349 0.129354 0.129851 0.134548 0.137539 0.138300 0.142343 0.150216 0.153054 0.156399 0.160625 0.167454 0.179488 0.187022 0.192889 0.194842 0.201304 0.207473 0.215028 0.218133 0.229970 0.233858 0.239128 0.247421 0.253191 0.259655 0.264161 0.269186 0.270813 0.275396 0.279797 0.285862 0.286607 0.294019 0.301735 0.304857 0.312111 0.318767 0.324388 0.327253 0.334042 0.334383 0.337795 0.347114 0.351190 0.355206 0.358729 0.359796 0.360684 0.361937 0.368174 0.373641 0.376587 0.379016 0.381974 0.389351 0.392573 0.394771 0.398102 0.403310 0.409039 0.411821 0.414927 0.419168 0.423996 0.429025 0.433626 0.437971 0.444326 0.449006 0.451633 0.466887 0.470819 0.476562 0.479906 0.484638 0.488091 0.505136 0.508729 0.517604 0.520255 0.531980 0.540367 0.557803 0.561810 0.570079 0.586694 0.595282 0.602598 0.605211 0.611891 0.618666 0.620933 0.627244 0.632345 0.642152 0.649059 0.653794 0.664940 0.675803 0.684118 0.703524 0.706819 0.708345 0.719171 0.733984 0.737548 0.743303 0.745486 0.762963 0.792220 0.804078 0.826726 0.842714 0.858491 0.873135 0.884165 0.898835 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22730 0.97820 1.00767 1.08479 0.89041 1.79039 1.80777 1.79722 0.21213 0.20992 0.21023 0.59682 0.81248 0.69540 0.39564 0.93683 0.60069 1.13253 0.85915 0.97146 0.87797 1.07394 1.27234 1.02577 0.36597 0.42928 0.25491 1.13256 0.85911 0.97896 0.86796 1.30241 1.00351 1.05551 0.40790 0.35792 0.19215 1.15925 0.83101 0.82412 0.69821 1.09202 0.97186 0.99625 0.34109 0.06591 0.13206 1.17425 0.81411 0.72421 0.75544 0.87404 0.85976 0.92633 0.11005 0.17385 0.16700 1.17425 0.81407 0.72551 0.73137 0.91224 0.93909 0.80962 0.15348 0.15761 0.10380 1.17441 0.81398 0.75630 0.38319 0.88828 0.87104 0.82098 -0.15470 -0.11029 0.05229 1.17440 0.81395 0.75566 0.39042 0.84801 0.85788 0.87540 -0.05637 -0.05480 -0.10503 1.17449 0.81388 0.78367 0.31161 0.79749 0.86091 0.84013 0.15164 0.09429 0.08859 1.17436 0.81376 0.75390 0.46083 0.87314 0.85333 0.86708 0.01289 0.04809 -0.08137 1.17440 0.81401 0.75477 0.56421 0.90149 0.88049 0.82655 0.02767 0.19865 0.23025 1.17439 0.81404 0.75147 0.56146 0.87234 0.86622 0.87473 0.20941 0.12129 0.20482 1.17440 0.81401 0.75270 0.55545 0.92126 0.87239 0.81777 0.15270 0.16348 0.17440 1.17438 0.81401 0.75051 0.55909 0.85292 0.88174 0.88064 0.09226 0.16821 0.19010 1.17434 0.81384 0.75109 0.45332 0.86364 0.86644 0.87754 -0.05819 0.03883 -0.09512 1.17440 0.81398 0.75540 0.55465 0.86746 0.84384 0.89762 0.08361 0.17000 0.19843 1.17441 0.81413 0.75470 0.52796 0.92143 0.86774 0.81556 0.12210 0.10841 0.13708 1.17442 0.81414 0.75599 0.52252 0.85115 0.87710 0.87445 0.05894 0.15582 0.13458 1.17441 0.81415 0.75473 0.52511 0.90123 0.87822 0.82546 -0.01816 0.16983 0.21477 1.17442 0.81413 0.75565 0.52723 0.86505 0.86354 0.87453 0.16804 0.04626 0.14145 1.17441 0.81399 0.75643 0.55384 0.86392 0.83801 0.90120 0.09612 0.16704 0.19716 1.17443 0.81412 0.75811 0.53296 0.88823 0.82898 0.88212 0.16510 0.10365 0.07728 1.17443 0.81417 0.75551 0.53661 0.91968 0.86088 0.82021 0.11850 0.06754 0.17337 1.17442 0.81417 0.75556 0.53764 0.86379 0.87891 0.85898 0.15124 0.14508 0.06180 1.17441 0.81414 0.75614 0.53674 0.87994 0.85018 0.87640 0.11011 0.18345 0.04479 1.17467 0.81368 0.77476 0.65936 0.88133 0.70379 0.86633 0.13471 0.24764 0.09575 0.50473 0.23023 0.51274 0.24516 0.51133 0.22873 0.51133 0.24107 0.51342 0.22212 0.51527 0.24701 0.51562 0.24185 0.51477 0.24851 0.51300 0.22506 0.51611 0.25436 0.51581 0.25454 0.51623 0.25728 0.51584 0.25552 0.51201 0.21605 0.51470 0.24667 0.51592 0.25499 0.51556 0.25307 0.51444 0.24526 0.48875 0.36825 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 41 42 43 44 45 S O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.005054 -0.263326 -0.157992 -0.111772 -0.579041 -0.521043 0.504516 0.500476 0.083308 0.223986 -0.372505 -0.450168 -0.398559 -0.363849 0.314255 -0.359377 -0.243537 -0.219120 -0.239749 -0.230311 -0.362119 -0.224968 -0.240909 -0.241597 -0.226306 -0.352032 0.265039 0.242095 0.259935 0.247598 0.264458 0.237719 0.242532 0.236712 0.261944 0.229533 0.229648 0.226491 0.228646 0.271937 0.238632 0.229095 0.231371 0.240296 0.143000 0.00000 -9.47822426e-01 6.62552993e-01 -5.39142138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4091 1.6840 -1.3704 3.2431 -139.4369 -147.5980 -169.1469 6.0537 -10.7468 -3.2003 12.6237 4.4626 -17.0863 6.0537 -10.7468 -3.2003 -10.3306 51.5937 17.4086 -85.0646 -1.1405 9.5793 -31.9017 53.0492 -36.6962 -3.7629 -5076.7787 -5958.2117 -1534.8043 -243.2991 -173.7532 -136.0548 63.4820 7.4737 73.8486 -1685.8639 -1131.8472 -1272.9119 -20.8742 -17.8872 -52.5042 0 -1451.5350365 5.856E-9 1.866E-5 9.3854154,3.3178246,-12.7032401,4.5007787,-7.9899515,-2.3793092 C01 [X(C22H19N1O2S1)] -0.9478224 0.662553 -0.5391421 @ -0.000030483 -0.000034666 0.000037623 0.000033900 0.000001191 0.000045355 0.000000980 -0.000002755 -0.000106405 -0.000026536 -0.000020085 -0.000019352 -0.000024984 -0.000022802 0.000019470 0.000014147 -0.000000290 0.000000347 0.000012723 0.000005962 -0.000008297 0.000016650 -0.000003700 0.000006801 -0.000012630 -0.000000248 -0.000061812 -0.000029494 0.000031392 0.000013124 0.000024101 -0.000006412 -0.000014913 -0.000006345 -0.000002160 -0.000008151 0.000005299 -0.000019145 -0.000015547 -0.000001340 0.000012120 -0.000002234 -0.000023224 0.000013967 0.000044384 0.000004907 0.000000235 0.000000697 -0.000006360 -0.000005220 0.000002677 -0.000002107 0.000001765 -0.000004423 -0.000001244 0.000003113 -0.000006859 0.000010918 -0.000011282 -0.000006102 0.000007533 -0.000015248 0.000034017 -0.000006371 0.000003500 -0.000012875 -0.000016749 0.000004503 0.000017577 0.000000486 -0.000003700 -0.000007927 0.000001843 0.000001947 0.000003977 0.000040506 -0.000003044 0.000066902 0.000008403 -0.000001149 -0.000004886 -0.000013785 0.000024498 -0.000016494 0.000000625 0.000005362 -0.000006863 -0.000004037 0.000006720 0.000014152 -0.000013706 0.000014721 0.000041684 0.000015513 -0.000005261 -0.000008219 -0.000007049 0.000002415 0.000005541 0.000008027 0.000002150 -0.000008570 0.000001677 0.000006593 -0.000000330 0.000000268 0.000001502 0.000009768 0.000008936 -0.000004115 -0.000010078 0.000002909 -0.000006534 -0.000005102 -0.000001664 0.000004024 -0.000010627 0.000004069 0.000000082 0.000001741 0.000000408 0.000000335 0.000005623 0.000003547 -0.000005264 0.000003757 0.000001811 0.000001079 -0.000014980 -0.000005297 0.000005191 0.000000016 0.000003222 0.000018713 -0.000014187 342.3058999999998 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s1s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000272860 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.3058999999998 0 1 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s1s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32284.inp" -scrdir="/scratch/" chk=000272860-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 000272860 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000269 0.000069 0.081206 0.025742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.410848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2369.7703629724 306 712 306 95 95 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 45 45 45 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 0 0 0 0 0 342.3058999999998 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s1s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569341 0.000000 2.737595 5.255426 0.000000 3.640375 2.334580 4.384399 0.000000 4.407476 2.786814 5.579395 1.493010 0.000000 4.101692 3.710615 3.892764 1.479308 2.530188 0.000000 4.247164 3.758256 5.565960 2.522601 1.524844 3.165836 0.000000 5.626179 4.699843 5.220671 2.516497 3.079975 1.528837 3.870921 0.000000 3.196236 1.274304 4.291201 1.390048 2.473953 2.546544 3.483876 3.651180 0.000000 3.317354 2.408657 3.659601 2.505826 3.873487 2.977078 4.804910 4.077955 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1.413963 4.970816 2.823208 6.913030 6.928334 7.627336 0.000000 5.695671 6.174110 6.590244 4.702161 3.860037 4.739690 2.460706 5.176280 5.788935 6.925727 2.826825 5.011785 1.413981 6.249956 7.145914 8.122219 2.446438 5.971488 0.000000 7.835003 6.048984 7.444364 4.391169 4.651545 3.862731 5.734544 2.457576 5.248872 5.593735 7.055162 2.821008 5.736613 1.411921 6.412856 5.583006 8.149233 2.444772 7.039949 0.000000 3.993794 4.741494 2.913761 4.621394 6.079454 4.455184 6.737860 5.520382 3.904479 2.463719 6.892487 6.532442 7.589727 5.850870 1.422802 2.811835 7.847683 7.641953 8.468336 7.067829 0.000000 5.421389 4.357525 5.094323 4.734956 6.074906 4.912665 7.184163 5.567387 3.807622 2.465281 7.534224 6.821911 8.164476 5.285761 2.834517 1.409866 8.753626 7.673674 9.303736 6.345534 2.438222 0.000000 5.287342 6.196929 6.580916 5.152240 4.368713 5.412717 2.843893 6.144993 5.985277 7.118578 2.451772 6.166853 2.448690 7.212044 7.242260 8.393167 1.415631 7.241363 1.413698 8.146747 8.586945 9.570364 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3.226660 4.494523 3.440220 3.457449 2.666862 2.908307 5.421753 5.165256 4.609424 4.264794 4.067799 3.826832 6.672373 6.469130 4.863064 4.422772 7.127721 5.560468 1.795546 0.000000 3.959536 3.899458 3.231815 2.105518 3.450154 1.102419 4.117094 2.156702 2.628141 2.443015 4.867777 3.148904 4.613962 2.957144 2.547923 3.353710 5.883100 4.380163 5.676488 4.243329 3.467146 4.109227 6.238300 4.824494 4.153035 2.834998 4.184547 3.722764 0.000000 3.897641 4.300273 3.614553 2.117394 2.810700 1.107399 2.868444 2.167867 3.217589 3.702576 3.726696 2.630203 3.029660 3.459524 3.769704 4.836104 4.519169 4.040512 3.965574 4.621921 4.903881 5.770194 4.622922 4.857211 5.796451 3.384497 3.807689 3.098298 1.776631 0.000000 3.251035 3.090114 5.509970 3.276539 2.746575 4.360322 2.175005 5.472811 3.376935 4.645856 1.095863 6.266728 3.434796 6.120533 5.112632 5.775220 2.182001 7.480769 3.922666 7.354077 6.514381 7.035078 3.446839 7.964086 7.356163 4.631594 2.565974 3.776380 4.967725 4.179796 0.000000 6.231125 6.319911 5.428069 3.985578 4.253067 2.747711 4.279933 2.176986 5.252701 5.666638 5.452769 1.097324 3.667256 3.435908 5.776741 6.505956 6.015796 2.178839 4.461747 3.918330 6.645944 7.301064 5.595260 3.442388 7.358959 5.519695 5.338287 3.899879 3.328910 2.367958 6.149938 0.000000 5.947499 5.489735 6.469803 3.601138 2.758213 3.456715 2.177912 3.364454 4.927534 6.044171 3.438284 3.186616 1.097636 4.283527 6.521398 7.011917 3.919165 4.005929 2.179936 4.920067 7.779319 8.197608 3.442676 4.806524 8.536502 6.139680 3.687962 2.429234 4.528534 3.030709 4.339778 2.997400 0.000000 6.147047 4.012844 6.143284 2.776268 3.401837 2.764863 4.769707 2.176762 3.256742 3.590449 5.855513 3.434028 5.295252 1.096987 4.640326 3.527441 7.130695 3.920185 6.680302 2.179753 5.399982 4.498537 7.488804 3.445089 5.348283 5.466367 3.765629 2.990928 2.997969 3.815677 5.875263 4.340386 4.847887 0.000000 5.292643 2.845040 5.777268 3.569065 4.582297 4.244136 5.909116 4.751100 2.622610 2.166628 6.357425 6.153051 6.987046 4.219352 3.433220 1.094799 7.714372 6.950829 8.243530 5.311689 3.906584 2.177055 8.564611 6.597944 3.439158 4.752904 4.359732 4.898847 3.903851 5.235233 5.830733 6.777359 7.000860 3.201743 0.000000 4.399341 5.567302 6.427707 5.347245 4.729225 6.007559 3.448423 7.080385 5.687420 6.781288 2.176303 7.476142 3.917603 8.011178 6.877387 8.053538 1.096041 8.689421 3.439900 9.150066 8.217415 9.211455 2.180170 9.459997 9.287227 5.929855 4.828590 5.568686 6.643883 5.397833 2.512155 7.026728 5.015110 8.000354 8.244387 0.000000 8.612046 8.060157 7.735133 5.820956 5.883921 4.728608 6.163133 3.448604 7.070877 7.466780 7.501274 2.178075 5.405150 3.918977 7.783920 7.963880 8.101302 1.095778 6.210794 3.439477 8.487692 8.670554 7.538216 2.179284 8.910059 7.805837 6.854807 5.122189 5.244728 4.719691 8.208378 2.505903 4.406092 5.015948 8.027497 9.171396 0.000000 6.641463 7.182436 7.257471 5.548143 4.735796 5.379364 3.451372 5.603510 6.722142 7.800972 3.922738 5.162875 2.179180 6.706278 7.973525 8.977110 3.440917 5.954801 1.095938 7.331043 9.244300 10.121107 2.179602 7.003112 10.239921 7.162333 5.509981 4.758447 6.312977 4.556294 5.018562 4.517889 2.508909 7.274061 9.106329 4.347228 6.000289 0.000000 8.552763 6.411043 8.255515 5.069344 5.299869 4.739230 6.512726 3.448196 5.744449 6.043681 7.799176 3.916884 6.619293 2.176253 6.983063 5.789387 8.961336 3.438606 7.957101 1.095883 7.553034 6.487862 9.034750 2.179982 7.337619 7.770057 5.713415 4.466760 5.042214 5.589868 8.004428 5.014206 5.825466 2.508310 5.359358 9.938111 4.346485 8.278492 0.000000 4.225288 5.643435 2.621628 5.394290 6.833914 5.070361 7.317123 6.168844 4.789941 3.445155 7.393449 7.026019 8.077304 6.651731 2.168707 3.906261 8.202257 8.160254 8.825078 7.840640 1.094589 3.437238 8.884006 8.527588 2.180487 2.610191 7.178118 7.453297 4.062704 5.330207 7.070582 6.998880 8.303312 6.315411 5.000961 8.513791 8.917245 9.553128 8.393354 0.000000 6.471606 5.068791 6.167994 5.575485 6.835899 5.782673 8.047691 6.251796 4.656256 3.452305 8.444807 7.508446 9.030819 5.754755 3.929591 2.173014 9.708593 8.221010 10.224555 6.656112 3.433456 1.095180 10.533217 7.848358 2.182313 5.422756 6.767205 7.136194 5.024315 6.708269 7.918340 8.087110 9.001726 4.904449 2.505054 10.175322 9.233347 11.033662 6.624050 4.348611 0.000000 6.010121 7.216432 7.240803 6.217222 5.464627 6.408499 3.939821 7.133044 7.020104 8.102400 3.444800 7.042378 3.442743 8.245124 8.125115 9.408466 2.182702 8.079181 2.180763 9.143780 9.435227 10.552391 1.095937 9.074140 10.565339 7.075947 5.939280 5.938237 7.192610 5.548186 4.353049 6.376793 4.348992 8.559192 9.617542 2.513001 8.272529 2.512643 10.053277 9.648089 11.536877 0.000000 9.564954 8.102705 8.906557 6.235345 6.300969 5.467892 7.080292 3.939811 7.266621 7.620338 8.481689 3.443550 6.669768 3.443693 8.271240 7.688542 9.371566 2.181151 7.770437 2.182300 8.866355 8.346949 9.061532 1.095646 8.907856 8.719459 7.010402 5.354348 5.896468 5.932015 8.979577 4.348556 5.653037 4.350636 7.477797 10.438716 2.513573 7.756147 2.513022 9.507621 8.636082 9.938574 0.000000 6.073900 6.145977 4.972507 6.274502 7.729356 6.107979 8.615896 6.843059 5.462999 3.947050 8.867413 7.879225 9.480809 6.809473 3.451735 3.440105 9.916125 8.755322 10.469930 7.806745 2.172797 2.183965 10.671735 8.726500 1.094886 4.638758 7.891316 8.176293 5.085405 6.745787 8.421497 8.176659 9.544022 6.240099 4.348421 10.296268 9.627457 11.224748 8.048240 2.514782 2.521573 11.556057 9.579504 0.000000 1.386087 4.816608 2.637138 4.440991 5.070392 4.588539 4.535473 6.076055 4.337002 4.471147 3.897568 6.669646 5.233285 7.106506 3.767853 5.847166 4.082073 8.083570 5.373881 8.445969 4.781707 6.536938 4.849440 8.879800 6.089334 2.396225 5.440748 6.026232 4.503373 4.056092 3.772643 6.193561 5.997807 7.000379 6.541806 4.107279 8.679042 6.208691 9.274283 4.745887 7.617125 5.385406 9.966097 6.923467 0.000000 C22H19NO2S 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 0 0 0 0 0 342.3058999999998 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s1s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2095634 0.1774359 0.1179608 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= 19701 NPrTT= 100283 LenC2= 17105 LenP2D= 52854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.60D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 295 295 295 296 296 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1451.09252285134 -1450.61632388122 0.476198970118 -1451.29394996349 -0.677626082269 -1451.51848419095 -0.224534227466 -1451.52471409269 -0.006229901733 -1451.53420186280 -0.009487770112 -1451.53476692343 -0.000565060634 -1451.53486036700 -0.000093443567 -1451.53491712788 -0.000056760884 -1451.53492262436 -0.000005496477 -1451.53501191129 -0.000089286925 -1451.53502336134 -0.000011450051 -1451.53501861643 0.000004744910 -1451.53502404700 -0.000005430577 -1451.53502425882 -0.000000211820 -1451.53502426248 -0.000000003653 -1451.53502426288 -0.000000000400 -1451.53502426291 -0.000000000033 -1451.53502426288 0.000000000034 -1451.53502426 19 1.445095815098e+03 -8.136863240768e+03 2.870462038435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 5.11D+02 7.17D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.37D+02 2.33D+00. 135 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 9.97D-01 7.16D-02. 135 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 5.25D-04 1.77D-03. 107 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 8.58D-08 2.01D-05. 14 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 9.10D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.84D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 664 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.387 22.801 277.461 -30.805 -15.607 209.698 486.248 43.645 516.496 -87.152 -19.425 505.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8991.800S 2018-03-14T03:27:57.000+01:00 -88.10625 -18.78226 -18.73691 -14.04162 -10.02620 -10.00792 -9.94819 -9.94634 -9.94586 -9.93230 -9.93090 -9.93028 -9.92832 -9.92824 -9.92557 -9.91636 -9.91584 -9.91573 -9.91481 -9.91458 -9.91358 -9.90883 -9.90853 -9.90745 -9.90729 -9.90379 -7.70869 -5.73134 -5.72607 -5.71901 -0.98133 -0.95097 -0.86231 -0.80560 -0.78582 -0.77750 -0.72920 -0.71310 -0.70947 -0.69851 -0.69268 -0.68324 -0.67524 -0.64082 -0.63124 -0.59845 -0.57517 -0.55613 -0.54772 -0.54222 -0.53873 -0.52470 -0.49915 -0.48109 -0.47165 -0.45911 -0.44593 -0.44361 -0.43778 -0.42186 -0.41546 -0.41216 -0.40710 -0.40244 -0.39980 -0.39803 -0.38901 -0.38178 -0.37787 -0.37412 -0.36736 -0.36605 -0.35743 -0.34728 -0.34556 -0.34281 -0.33678 -0.32918 -0.32662 -0.32218 -0.31962 -0.31178 -0.30768 -0.30457 -0.29792 -0.25532 -0.25271 -0.24053 -0.23582 -0.23147 -0.23029 -0.22703 -0.22411 -0.21072 -0.20436 -0.10206 -0.06619 -0.05015 -0.04866 -0.04516 -0.03999 -0.03880 -0.02416 -0.01000 0.02464 0.07180 0.07672 0.08069 0.08687 0.09235 0.09453 0.10069 0.10696 0.11169 0.12043 0.12153 0.12335 0.12936 0.12986 0.13455 0.13752 0.13830 0.14233 0.15023 0.15304 0.15640 0.16061 0.16745 0.17949 0.18702 0.19288 0.19482 0.20129 0.20748 0.21503 0.21814 0.22997 0.23386 0.23912 0.24742 0.25319 0.25966 0.26414 0.26916 0.27082 0.27536 0.27976 0.28593 0.28662 0.29403 0.30170 0.30485 0.31211 0.31879 0.32435 0.32727 0.33406 0.33438 0.33780 0.34713 0.35118 0.35522 0.35872 0.35979 0.36068 0.36194 0.36820 0.37364 0.37658 0.37900 0.38193 0.38935 0.39258 0.39479 0.39813 0.40316 0.40902 0.41181 0.41491 0.41914 0.42402 0.42904 0.43362 0.43796 0.44432 0.44901 0.45165 0.46687 0.47078 0.47656 0.47987 0.48464 0.48806 0.50512 0.50872 0.51762 0.52025 0.53198 0.54035 0.55779 0.56181 0.57009 0.58670 0.59528 0.60261 0.60522 0.61190 0.61867 0.62093 0.62726 0.63238 0.64216 0.64910 0.65382 0.66497 0.67579 0.68411 0.70351 0.70683 0.70834 0.71916 0.73400 0.73754 0.74330 0.74549 0.76296 0.79219 0.80408 0.82670 0.84270 0.85849 0.87314 0.88415 0.89883 0.90636 0.91402 0.92239 0.92802 0.93305 0.94508 0.95610 0.97185 0.98415 0.99192 1.00287 1.00427 1.02208 1.04580 1.05793 1.05826 1.06972 1.08477 1.10539 1.10905 1.11882 1.13828 1.14314 1.17230 1.18295 1.19388 1.20311 1.22077 1.25079 1.27779 1.27868 1.31733 1.33188 1.33479 1.37311 1.42166 1.47362 1.49000 1.49834 1.52446 1.66925 1.76185 5.11455 5.18379 5.19507 7.39131 22.27338 22.32262 22.32682 22.49517 22.53073 22.53433 22.54789 22.54949 22.55598 22.55886 22.58622 22.61356 22.63265 22.65537 22.66262 22.67300 22.67679 22.68175 22.69553 22.76500 22.77266 22.78199 31.50775 41.51718 41.58225 191.63072 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 41 42 43 44 45 S O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.005136 -0.263324 -0.157991 -0.111642 -0.579170 -0.521185 0.504279 0.500877 0.083206 0.224060 -0.372320 -0.450221 -0.398493 -0.364074 0.314410 -0.359416 -0.243507 -0.219148 -0.239688 -0.230362 -0.362080 -0.225033 -0.240927 -0.241660 -0.226316 -0.352067 0.265056 0.242144 0.259955 0.247595 0.264394 0.237725 0.242510 0.236717 0.261926 0.229521 0.229652 0.226455 0.228678 0.271897 0.238641 0.229097 0.231406 0.240285 0.143003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N C C C C C C C C C C C C C C C C C C C C C C 0.148139 -0.263324 -0.157991 -0.111642 -0.071970 -0.013636 0.504279 0.500877 0.083206 0.224060 -0.107926 -0.212497 -0.155984 -0.127357 0.314410 -0.097489 -0.013986 0.010504 -0.013233 -0.001683 -0.090184 0.013608 -0.011830 -0.010253 0.013969 -0.352067 0.00000 -1.77199584e-01 1.14969626e+00 5.23628064e-01 2.85387035e+02 2.28006769e+01 2.77461098e+02 -3.08051621e+01 -1.56068013e+01 2.09697799e+02 -9.2858 -4.6281 -0.0011 -0.0005 0.0020 4.5686 10.2097 14.5746 18.5257 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4371 14.2580 18.2516 25.9191 31.2969 48.1632 57.7367 60.1573 90.9368 99.3723 105.4580 124.1338 193.1058 199.5725 216.0121 223.7135 257.2442 268.2627 311.7591 334.8928 360.2726 371.1589 390.5485 392.0728 403.7534 406.8497 416.9893 443.4850 464.7263 491.6097 497.4627 554.1687 590.7330 609.1840 615.7650 617.6920 633.3833 636.5618 667.0672 701.7161 705.9638 708.4485 725.8991 754.3603 759.2786 768.1908 781.2671 805.0237 809.8612 820.0285 856.6176 861.6985 881.4901 894.5401 912.1150 924.2476 935.9755 950.8515 968.5039 979.6567 982.4733 984.7015 990.3362 990.5688 998.6883 999.2484 1001.1006 1025.7989 1027.5096 1046.8735 1078.6853 1085.0375 1092.4215 1140.5993 1149.6045 1172.5884 1172.9174 1179.3421 1185.4814 1189.8918 1205.6629 1207.9678 1215.1601 1242.9871 1257.7531 1273.1545 1313.4299 1332.6806 1350.8952 1355.5112 1368.8744 1380.7002 1386.3494 1403.8868 1422.9673 1442.2894 1444.9535 1458.4473 1468.1354 1470.4080 1483.8252 1484.9269 1548.0210 1569.2458 1592.4011 1593.6326 1595.6159 1607.8245 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