Gaussian 09 GINC-KIMIK2022 CBGUSER 000251854 EM64L-G09RevD.01 8-Feb-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 423.20436099999966 0 1 AuxInfo=1/0/N:30,31,29,27,28,21,22,19,20,23,24,17,18,14,15,16,12,13,10,11,25,26,8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,31.4/rA:50P4OOOO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s2;s3;s10;s11;s10;s11;s4;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s6s8s12;s7s9s13;s23;s24;s27s28;s6;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29694.inp" -scrdir="/scratch/" chk=000251854.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 000251854 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 31 16 16 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 R48 R49 R50 R51 R52 1 1 1 1 2 3 4 6 6 7 7 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 22 23 23 24 24 27 27 28 28 29 30 30 30 31 31 31 2 3 4 5 10 11 16 25 30 26 31 25 26 12 14 13 15 17 25 18 26 19 32 20 33 23 24 21 34 22 35 21 36 22 37 38 39 27 40 28 41 29 42 29 43 44 45 46 47 48 49 50 1.6632 1.6497 1.6392 1.4587 1.3871 1.3869 1.4081 1.3794 1.4539 1.3849 1.4519 1.2098 1.2096 1.4065 1.4032 1.4087 1.4009 1.4071 1.4809 1.4077 1.476 1.3936 1.0924 1.3938 1.1019 1.3996 1.3971 1.3942 1.0943 1.3929 1.094 1.4022 1.0915 1.4029 1.0926 1.0894 1.0887 1.3973 1.0868 1.3975 1.0975 1.3999 1.0895 1.4 1.0905 1.0884 1.0941 1.096 1.0947 1.0948 1.0943 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 1 25 26 2 2 12 3 3 13 10 10 17 11 11 18 10 10 19 11 11 20 4 4 23 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 27 16 16 28 6 6 8 7 7 9 23 23 29 24 24 29 27 27 28 6 6 6 45 45 46 7 7 7 48 48 49 1 1 1 1 1 1 2 3 4 6 7 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 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 5 4 5 5 10 11 16 30 31 12 14 14 13 15 15 17 25 25 18 26 26 19 32 32 20 33 33 23 24 24 21 34 34 22 35 35 21 36 36 22 37 37 19 38 38 20 39 39 27 40 40 28 41 41 8 12 12 9 13 13 29 42 42 29 43 43 28 44 44 45 46 47 46 47 47 48 49 50 49 50 50 97.2122 98.4183 117.0656 98.6632 120.2993 120.4476 116.7112 118.8331 116.1913 116.2831 116.3714 120.2174 117.6679 121.9565 115.5144 122.3135 121.9593 117.982 122.2049 119.8122 118.0638 121.7743 120.1618 118.7651 119.5759 121.6581 118.5811 121.8968 119.5214 115.9762 120.4943 123.3135 120.6378 118.8833 120.4782 120.585 118.8313 120.5837 120.3733 119.7259 119.9006 120.6641 119.2998 120.0354 120.2795 119.8823 119.8381 120.1334 120.0125 119.8539 117.7594 120.5551 121.6852 117.6193 121.6471 120.7336 121.3679 108.8101 129.7918 120.5967 108.8461 130.537 120.3657 119.6329 120.0011 120.551 119.3357 120.1132 120.3899 119.8057 119.8043 110.1105 108.7984 102.4836 110.9289 112.3192 111.8388 109.5246 109.6989 102.5214 110.7275 111.9163 112.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 30 30 25 25 25 31 31 26 26 26 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 10 10 25 25 10 10 17 17 11 11 26 26 11 11 18 18 10 10 32 32 11 11 33 33 4 4 24 24 4 4 23 23 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 40 40 16 16 41 41 23 23 42 42 24 24 43 43 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 2 2 2 3 3 3 4 4 4 10 10 11 11 16 16 25 25 30 30 30 26 26 31 31 31 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 25 25 25 25 18 18 18 18 26 26 26 26 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 10 10 10 11 11 11 16 16 16 12 14 13 15 23 24 8 12 45 46 47 9 13 48 49 50 17 25 17 25 19 32 19 32 18 26 18 26 20 33 20 33 21 34 21 34 6 8 6 8 22 35 22 35 7 9 7 9 21 36 21 36 22 37 22 37 27 40 27 40 28 41 28 41 19 38 19 38 20 39 20 39 17 38 17 38 18 39 18 39 29 42 29 42 29 43 29 43 28 44 28 44 27 44 27 44 -171.8939 -71.9776 58.631 -83.4941 176.8024 43.7452 160.3779 -100.9415 32.0225 -93.0521 91.4294 -136.7837 48.424 -111.5946 73.5708 4.9321 -176.8823 -54.5982 67.1694 -174.2865 -0.5897 -179.1181 -61.2525 60.4708 179.7726 -175.6574 3.9949 -0.3358 179.3165 175.0732 -4.5962 -0.3624 179.9682 -174.373 5.7738 0.4395 -179.4137 175.0503 -4.6301 0.5908 -179.0896 0.7353 -178.976 -178.9256 1.3631 145.2587 -36.7575 -35.0952 142.8885 -1.1622 178.8149 178.6935 -1.3295 -147.811 33.8558 32.3388 -145.9944 0.6727 -179.4709 -179.6652 0.1913 -0.9204 179.3664 178.7678 -0.9455 -174.8134 4.9956 -0.14 179.669 174.8181 -5.2365 0.376 -179.6787 -0.4398 179.7091 179.267 -0.5842 0.8546 -179.3349 -179.1221 0.6884 -0.2826 179.5686 179.8612 -0.2875 0.2135 -179.5972 179.9247 0.1139 -0.1523 -179.9303 -179.959 0.263 -0.3229 179.5916 179.7312 -0.3542 0.1978 -179.6382 179.975 0.1391 0.048 179.884 -179.8659 -0.0299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 300 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 50 50 50 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= 26106 NPrTT= 134093 LenC2= 21309 LenP2D= 63185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 6.14D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00513 0.00661 0.01006 0.01141 0.01518 0.01715 0.01725 0.01778 0.01859 0.01892 0.01970 0.02006 0.02012 0.02046 0.02059 0.02073 0.02077 0.02080 0.02090 0.02097 0.02098 0.02105 0.02106 0.02107 0.02113 0.02113 0.02113 0.02116 0.02121 0.02128 0.02136 0.02139 0.02155 0.02200 0.02424 0.03077 0.04474 0.05550 0.05907 0.06509 0.10139 0.10163 0.10634 0.10648 0.13607 0.13904 0.15802 0.15934 0.15947 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16006 0.16008 0.16017 0.16025 0.16075 0.16166 0.17034 0.19974 0.21542 0.21992 0.22001 0.22003 0.22018 0.22477 0.22804 0.23242 0.23682 0.24304 0.24469 0.24597 0.24699 0.24874 0.24985 0.24997 0.25038 0.25108 0.25266 0.25753 0.26688 0.27319 0.33442 0.33719 0.34018 0.34132 0.34238 0.34259 0.34280 0.34312 0.34332 0.34340 0.34406 0.34531 0.34541 0.34650 0.34661 0.34766 0.34873 0.34900 0.34970 0.35036 0.35190 0.35376 0.37692 0.37831 0.38423 0.40826 0.41276 0.41511 0.41692 0.41898 0.42048 0.42246 0.43331 0.44696 0.44777 0.44923 0.45188 0.45631 0.45749 0.45905 0.45985 0.46058 0.46218 0.46516 0.47317 0.47735 0.48646 0.49123 0.52266 0.59349 0.65423 0.89050 0.98737 1.02566 RFO step: Lambda=-1.54503552D-07. 1 2 3 0.00171785 0.00000239 0.00000000 0.00000125 0.00000006 0.00000006 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 R48 R49 R50 R51 R52 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 A77 A78 A79 A80 A81 A82 A83 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 3.28430 3.26888 3.25914 2.98934 2.68298 2.67918 2.71823 2.64565 2.79956 2.65602 2.79672 2.36891 2.36986 2.69174 2.66636 2.69351 2.66654 2.68890 2.82165 2.68922 2.81596 2.66438 2.06669 2.66412 2.07083 2.66267 2.66326 2.66042 2.06508 2.65831 2.06502 2.67453 2.06951 2.67336 2.06946 2.06863 2.06839 2.67060 2.06779 2.67186 2.07118 2.67378 2.07017 2.67373 2.07000 2.07005 2.08476 2.08360 2.07649 2.08427 2.08503 2.07694 1.73347 1.71199 2.06777 1.75568 2.06231 2.06553 2.13155 2.17093 2.14295 2.01113 2.01098 2.12567 2.03945 2.11662 2.04566 2.11591 2.11967 2.05579 2.13481 2.09240 2.05614 2.13845 2.08823 2.09141 2.06608 2.12565 2.08180 2.10913 2.09216 2.03623 2.10458 2.14032 2.11649 2.06054 2.10615 2.11708 2.05762 2.10845 2.09344 2.08857 2.10117 2.10446 2.07609 2.10259 2.09254 2.09176 2.09889 2.08689 2.09482 2.10147 2.06895 2.08919 2.12504 2.05760 2.11188 2.11367 2.12488 1.93726 2.22092 2.11732 1.93463 2.23095 2.09796 2.08626 2.09894 2.10877 2.07687 2.09754 2.09271 2.09455 2.09593 1.92531 1.92078 1.82719 1.90712 1.94051 1.94197 1.92524 1.92721 1.82761 1.90340 1.93973 1.94002 -2.99530 -1.21141 1.03152 -1.44756 3.08814 0.81238 3.04046 -1.47771 0.79601 -1.58855 1.61020 -2.71922 0.48842 -2.11502 1.09383 0.02424 -3.13292 -1.10419 1.00147 3.08994 0.01249 -3.10488 -1.03679 1.06835 -3.12513 -3.09055 0.03044 -0.00862 3.11238 3.08262 -0.06905 -0.00213 3.12938 -3.05583 0.11455 0.01957 -3.09323 3.07393 -0.05317 0.00119 -3.12591 0.01309 -3.13216 -3.10842 0.02952 2.86738 -0.29084 -0.29524 2.82973 -0.02569 3.12565 3.08797 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0.00011 -0.00096 -0.00095 -0.00105 -0.00104 0.00005 0.00003 0.00005 0.00004 0.00012 0.00008 0.00030 0.00026 0.00000 -0.00001 -0.00007 -0.00007 0.00006 -0.00007 0.00013 0.00000 0.00012 0.00016 0.00012 0.00015 -0.00026 -0.00020 -0.00016 -0.00010 -0.00018 -0.00022 -0.00017 -0.00020 0.00014 0.00008 0.00017 0.00011 -0.00006 0.00004 -0.00006 0.00005 -0.00007 -0.00012 0.00006 0.00002 0.00012 0.00008 0.00001 -0.00003 -0.00005 -0.00001 0.00000 0.00003 0.00023 -0.00010 0.00014 -0.00007 0.00009 0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00005 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00009 0.00001 0.00009 -0.00021 -0.00001 0.00002 -0.00020 0.00028 -0.00018 0.00006 0.00004 -0.00004 -0.00003 0.00006 -0.00010 0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00008 0.00008 0.00002 0.00002 -0.00003 -0.00009 0.00004 0.00006 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00045 -0.00066 -0.00057 0.00062 0.00064 0.00081 -0.00001 0.00005 -0.00014 0.00000 0.00011 -0.00082 -0.00030 0.00011 -0.00005 0.00003 0.00014 0.00134 0.00131 0.00127 0.00007 -0.00008 -0.00032 -0.00035 -0.00033 0.00018 0.00005 0.00006 -0.00007 -0.00011 -0.00014 0.00000 -0.00002 0.00031 0.00006 -0.00021 -0.00046 -0.00024 -0.00029 0.00031 0.00026 -0.00003 -0.00011 0.00009 0.00002 -0.00007 0.00004 -0.00020 -0.00009 -0.00013 0.00004 0.00012 0.00028 0.00024 0.00008 -0.00002 -0.00018 -0.00009 -0.00004 -0.00007 -0.00002 -0.00008 -0.00008 -0.00003 -0.00003 -0.00005 -0.00008 0.00011 0.00008 0.00003 0.00017 -0.00014 0.00000 -0.00006 -0.00007 0.00002 0.00000 0.00036 0.00021 0.00019 0.00004 0.00012 0.00014 0.00007 0.00009 -0.00025 -0.00010 -0.00025 -0.00010 0.00002 -0.00007 0.00005 -0.00004 0.00003 0.00008 -0.00010 -0.00006 -0.00013 -0.00003 -0.00004 0.00006 0.00010 0.00000 0.00005 -0.00005 0.00033 -0.00016 0.00046 -0.00037 0.00021 0.00011 0.00011 0.00001 -0.00005 0.00001 -0.00002 0.00010 0.00006 -0.00005 0.00004 0.00000 0.00002 0.00006 -0.00002 0.00001 0.00007 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00055 -0.00014 0.00009 -0.00027 -0.00022 0.00003 -0.00048 0.00047 -0.00030 0.00003 0.00001 0.00014 -0.00014 0.00000 0.00003 -0.00006 0.00003 -0.00003 0.00002 0.00001 -0.00005 0.00005 0.00001 0.00003 -0.00008 0.00005 0.00001 0.00001 -0.00001 -0.00005 0.00005 0.00001 0.00003 -0.00008 0.00004 0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00010 -0.00002 0.00005 -0.00005 0.00001 -0.00008 0.00001 0.00006 0.00006 -0.00004 -0.00005 -0.00003 -0.00090 -0.00111 -0.00113 0.00169 0.00177 0.00212 -0.00002 0.00047 -0.00004 0.00042 0.00045 -0.00124 -0.00121 -0.00070 -0.00080 -0.00002 -0.00012 0.00234 0.00232 0.00225 0.00000 -0.00014 -0.00072 -0.00073 -0.00069 -0.00010 -0.00015 -0.00014 -0.00019 0.00012 0.00009 0.00015 0.00012 -0.00002 -0.00036 -0.00006 -0.00040 0.00001 -0.00022 0.00004 -0.00018 0.00003 -0.00003 0.00008 0.00001 0.00138 0.00128 0.00134 0.00123 -0.00002 0.00006 0.00032 0.00039 -0.00072 -0.00087 -0.00107 -0.00122 -0.00005 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00027 0.00023 -0.00005 -0.00008 0.00005 0.00001 0.00009 0.00009 -0.00001 -0.00001 0.00007 0.00009 0.00013 0.00015 0.00010 0.00001 0.00002 -0.00007 -0.00006 -0.00008 -0.00010 -0.00012 -0.00011 -0.00002 -0.00008 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 0.00005 -0.00002 0.00004 0.00005 -0.00001 0.00005 -0.00001 3.28462 3.26872 3.25959 2.98898 2.68319 2.67929 2.71834 2.64566 2.79950 2.65603 2.79670 2.36902 2.36992 2.69169 2.66641 2.69351 2.66656 2.68896 2.82163 2.68923 2.81602 2.66436 2.06669 2.66413 2.07081 2.66270 2.66323 2.66039 2.06508 2.65830 2.06502 2.67458 2.06951 2.67337 2.06946 2.06864 2.06839 2.67060 2.06779 2.67192 2.07117 2.67381 2.07017 2.67372 2.07001 2.07005 2.08477 2.08362 2.07651 2.08428 2.08504 2.07695 1.73402 1.71185 2.06786 1.75540 2.06209 2.06556 2.13107 2.17139 2.14265 2.01116 2.01099 2.12580 2.03931 2.11662 2.04569 2.11585 2.11970 2.05576 2.13483 2.09241 2.05609 2.13850 2.08824 2.09144 2.06600 2.12570 2.08181 2.10914 2.09215 2.03617 2.10462 2.14033 2.11652 2.06046 2.10620 2.11712 2.05758 2.10844 2.09342 2.08857 2.10119 2.10444 2.07609 2.10261 2.09253 2.09176 2.09890 2.08688 2.09481 2.10149 2.06896 2.08916 2.12507 2.05759 2.11190 2.11367 2.12489 1.93734 2.22084 2.11732 1.93461 2.23096 2.09795 2.08626 2.09895 2.10878 2.07684 2.09755 2.09270 2.09455 2.09593 1.92540 1.92077 1.82725 1.90707 1.94051 1.94189 1.92525 1.92727 1.82768 1.90336 1.93968 1.93999 -2.99620 -1.21252 1.03039 -1.44587 3.08991 0.81451 3.04044 -1.47725 0.79597 -1.58813 1.61065 -2.72046 0.48721 -2.11573 1.09303 0.02421 -3.13304 -1.10185 1.00379 3.09219 0.01249 -3.10502 -1.03751 1.06762 -3.12583 -3.09065 0.03029 -0.00876 3.11219 3.08275 -0.06896 -0.00198 3.12950 -3.05585 0.11419 0.01951 -3.09363 3.07394 -0.05339 0.00124 -3.12610 0.01313 -3.13219 -3.10834 0.02953 2.86876 -0.28956 -0.29390 2.83096 -0.02571 3.12571 3.08828 -0.04348 -2.83527 0.33237 0.33528 -2.78026 0.00869 -3.13661 -3.12244 0.01546 -0.01663 3.13572 3.11085 -0.01999 -3.06679 0.07508 0.00614 -3.13517 3.07367 -0.06010 0.00336 -3.13041 -0.00674 3.13477 3.13867 -0.00300 0.01110 -3.12930 -3.14060 0.00218 -0.00440 3.13728 3.14092 -0.00059 0.01059 -3.13219 3.14126 -0.00152 -0.01095 3.13887 3.13036 -0.00301 -0.00817 3.13900 3.12559 -0.01041 0.00633 -3.13410 3.13964 -0.00080 0.00346 -3.13929 3.13940 -0.00335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000019 0.006835 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.573994e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 4 6 6 7 7 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 22 23 23 24 24 27 27 28 28 29 30 30 30 31 31 31 2 3 4 5 10 11 16 25 30 26 31 25 26 12 14 13 15 17 25 18 26 19 32 20 33 23 24 21 34 22 35 21 36 22 37 38 39 27 40 28 41 29 42 29 43 44 45 46 47 48 49 50 1.738 1.7298 1.7247 1.5819 1.4198 1.4178 1.4384 1.4 1.4815 1.4055 1.48 1.2536 1.2541 1.4244 1.411 1.4253 1.4111 1.4229 1.4932 1.4231 1.4901 1.4099 1.0936 1.4098 1.0958 1.409 1.4093 1.4078 1.0928 1.4067 1.0928 1.4153 1.0951 1.4147 1.0951 1.0947 1.0945 1.4132 1.0942 1.4139 1.096 1.4149 1.0955 1.4149 1.0954 1.0954 1.1032 1.1026 1.0988 1.1029 1.1034 1.0991 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 1 25 26 2 2 12 3 3 13 10 10 17 11 11 18 10 10 19 11 11 20 4 4 23 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 27 16 16 28 6 6 8 7 7 9 23 23 29 24 24 29 27 27 28 6 6 6 45 45 46 7 7 7 48 48 49 1 1 1 1 1 1 2 3 4 6 7 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 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 4 5 4 5 5 10 11 16 30 31 12 14 14 13 15 15 17 25 25 18 26 26 19 32 32 20 33 33 23 24 24 21 34 34 22 35 35 21 36 36 22 37 37 19 38 38 20 39 39 27 40 40 28 41 41 8 12 12 9 13 13 29 42 42 29 43 43 28 44 44 45 46 47 46 47 47 48 49 50 49 50 50 99.3204 98.0897 118.4744 100.5928 118.1616 118.3462 122.1287 124.3849 122.7817 115.2293 115.2204 121.7918 116.8517 121.2735 117.2077 121.2326 121.4483 117.7882 122.3157 119.8856 117.8084 122.5242 119.647 119.8287 118.3777 121.791 119.2783 120.8444 119.8721 116.6671 120.5834 122.6311 121.2658 118.0601 120.6738 121.2997 117.8928 120.8052 119.9454 119.666 120.3883 120.5766 118.9512 120.4693 119.8937 119.8488 120.2575 119.5698 120.0245 120.4056 118.5424 119.7015 121.7561 117.8921 121.0021 121.1043 121.7469 110.9968 127.2494 121.3133 110.846 127.8237 120.204 119.5341 120.2602 120.8234 118.9959 120.1799 119.9035 120.0086 120.0878 110.312 110.0528 104.6903 109.2701 111.1828 111.2669 110.3083 110.4213 104.7145 109.0567 111.1384 111.155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 30 30 25 25 25 31 31 26 26 26 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 10 10 25 25 10 10 17 17 11 11 26 26 11 11 18 18 10 10 32 32 11 11 33 33 4 4 24 24 4 4 23 23 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 40 40 16 16 41 41 23 23 42 42 24 24 43 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 2 2 2 3 3 3 4 4 4 10 10 11 11 16 16 25 25 30 30 30 26 26 31 31 31 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 25 25 25 25 18 18 18 18 26 26 26 26 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 10 10 10 11 11 11 16 16 16 12 14 13 15 23 24 8 12 45 46 47 9 13 48 49 50 17 25 17 25 19 32 19 32 18 26 18 26 20 33 20 33 21 34 21 34 6 8 6 8 22 35 22 35 7 9 7 9 21 36 21 36 22 37 22 37 27 40 27 40 28 41 28 41 19 38 19 38 20 39 20 39 17 38 17 38 18 39 18 39 29 42 29 42 29 43 29 43 28 44 28 44 27 44 27 -171.6183 -69.4088 59.1018 -82.9391 176.9374 46.5461 174.2055 -84.6666 45.6078 -91.0171 92.2575 -155.7997 27.9841 -121.1819 62.6718 1.3887 -179.5028 -63.2655 57.38 177.0407 0.7155 -177.8965 -59.4038 61.212 -179.057 -177.0754 1.7442 -0.4937 178.326 176.6213 -3.9564 -0.1223 179.3 -175.0862 6.5634 1.1213 -177.229 176.1235 -3.0465 0.0683 -179.1017 0.7502 -179.4593 -178.0992 1.6912 164.2886 -16.6638 -16.9159 162.1318 -1.4721 179.0866 176.9275 -2.5139 -162.4077 19.0936 19.2713 -159.2275 0.5005 -179.7136 -178.9015 0.8844 -0.9551 179.6635 178.2231 -1.1583 -175.7112 4.3067 0.3492 -179.6329 176.1034 -3.4488 0.1931 -179.3591 -0.3901 179.6041 179.8249 -0.1809 0.6305 -179.2965 -179.9443 0.1286 -0.2487 179.7571 179.967 -0.0271 0.6135 -179.4597 179.9855 -0.0877 -0.6251 179.8452 179.3566 -0.173 -0.4661 179.8538 179.0856 -0.5944 0.3633 -179.5738 179.8895 -0.0476 0.1956 -179.8674 179.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.20436099999966 AuxInfo=1/0/N:30,31,29,27,28,21,22,19,20,23,24,17,18,14,15,16,12,13,10,11,25,26,8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,31.4/rA:50P4OOOO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s2;s3;s10;s11;s10;s11;s4;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s6s8s12;s7s9s13;s23;s24;s27s28;s6;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.663238 0.000000 1.649698 2.485320 0.000000 1.639175 2.500304 2.494599 0.000000 1.458681 2.664947 2.697661 2.690345 0.000000 4.603214 4.125054 5.801324 5.761707 3.928456 0.000000 5.501653 6.449989 4.007773 5.973804 6.015631 9.277069 0.000000 3.681266 2.935496 4.336316 5.108388 3.507325 2.259149 7.626902 0.000000 3.920998 5.247263 2.840283 4.163766 4.333141 8.045323 2.255335 6.793680 0.000000 2.600844 1.387088 3.801105 3.050502 3.201874 3.582262 7.799857 3.088126 6.449532 0.000000 2.617619 3.183120 1.386933 3.823001 3.190827 5.816174 3.593368 4.065930 3.078109 4.520005 0.000000 3.457903 2.421984 4.723544 4.220934 3.526464 2.326672 8.633169 2.439257 7.327132 1.406500 5.158011 0.000000 3.763395 4.552741 2.364590 4.752757 4.177023 7.035211 2.327521 5.322683 2.441834 5.894483 1.408734 6.540045 0.000000 3.406923 2.387554 4.548786 3.146572 4.184220 4.722565 8.492289 4.462748 7.044399 1.403165 5.507260 2.456872 6.820681 0.000000 3.132473 3.108853 2.442012 4.574202 3.509939 5.068915 4.730754 3.048480 4.454794 4.302717 1.400924 4.640560 2.456901 5.479872 0.000000 2.589776 3.806632 3.366624 1.408060 3.079378 6.484741 6.184153 6.127838 4.082700 4.217624 4.626411 5.224921 5.289691 4.227150 5.549622 0.000000 4.696270 3.687180 6.050324 5.182719 4.687034 2.734768 10.001461 3.591015 8.610002 2.411522 6.557383 1.407128 7.937982 2.809869 6.034082 6.066965 0.000000 4.950176 5.551453 3.650326 6.090566 5.187520 7.536909 2.724731 5.709572 3.605468 6.864584 2.414983 7.332155 1.407723 7.905233 2.813062 6.656207 8.737315 0.000000 4.655807 3.657688 5.908848 4.363148 5.193765 4.917006 9.872197 5.159669 8.367896 2.406846 6.822775 2.818361 8.158457 1.393577 6.682713 5.246396 2.425211 9.207056 0.000000 4.480530 4.451367 3.690745 5.940844 4.654155 5.755994 4.915706 3.705234 5.157363 5.566153 2.402806 5.714884 2.813555 6.788555 1.393788 6.846050 7.065067 2.422925 7.936823 0.000000 5.185580 4.162399 6.546936 5.243652 5.403352 4.096527 10.554518 4.809426 9.069222 2.777931 7.272088 2.433814 8.648704 2.425784 6.917991 6.079747 1.394230 9.575828 1.402229 8.057634 0.000000 5.238166 5.512901 4.162074 6.588009 5.383130 6.976811 4.090491 5.036899 4.819085 6.729071 2.779669 6.982849 2.432560 7.893603 2.430111 7.325110 8.358246 1.392923 9.112283 1.402946 9.317884 0.000000 3.555486 4.531868 4.644380 2.380737 3.759531 6.622610 7.559784 6.709693 5.411989 4.525452 5.879609 5.388578 6.622461 4.281743 6.661691 1.399613 5.936010 7.961848 4.974918 7.976779 5.758989 8.554014 0.000000 3.267946 4.709581 3.478423 2.435354 3.650884 7.426407 5.322040 6.886536 3.130418 5.378961 4.594746 6.367315 4.880621 5.515015 5.754829 1.397078 7.324435 6.239335 6.607448 6.920354 7.432220 7.130510 2.461422 0.000000 3.661009 2.895634 4.720052 4.874809 3.369527 1.379441 8.321002 1.209775 7.200736 2.528164 4.764531 1.480937 6.075534 3.821693 3.985887 5.816816 2.499041 6.640378 4.299117 4.818194 3.783809 6.107955 6.158946 6.755020 0.000000 4.175562 5.256377 2.786236 4.726126 4.642357 8.024405 1.384940 6.507095 1.209599 6.569116 2.520516 7.381081 1.476020 7.295966 3.813166 4.945007 8.735045 2.499660 8.656037 4.289467 9.297580 3.780875 6.313863 4.189105 7.103031 0.000000 4.765018 5.887172 5.721718 3.655452 4.765999 7.697668 8.128259 7.932567 5.904747 5.894945 6.904795 6.672656 7.463217 5.636230 7.789673 2.394391 7.146527 8.791919 6.212511 9.048620 6.942806 9.499232 1.397297 2.818567 7.372058 6.951257 0.000000 4.554793 6.021751 4.834482 3.689523 4.677990 8.387215 6.131811 8.078018 3.950961 6.563165 5.862247 7.473285 5.991263 6.609470 7.037876 2.390635 8.319507 7.288196 7.566443 8.142651 8.364740 8.255645 2.814500 1.397511 7.867760 5.125649 2.429547 0.000000 5.170658 6.517826 5.799806 4.161319 5.153803 8.509667 7.506711 8.543063 5.297549 6.781580 6.897582 7.606371 7.193168 6.661907 7.952540 2.757023 8.244256 8.496423 7.400266 9.121782 8.155121 9.366993 2.426888 2.429433 8.140115 6.446907 1.399893 1.400023 0.000000 5.375807 5.106180 6.361750 6.726109 4.495141 1.453896 9.404833 2.668599 8.349240 4.839436 6.087420 3.683428 7.140109 6.077300 5.223719 7.367617 4.167501 7.404064 6.359858 5.590364 5.539602 6.708893 7.611676 8.128147 2.406829 8.221429 8.594513 9.045519 9.258896 0.000000 6.393068 7.469641 4.998788 6.566632 6.911942 10.427059 1.451893 8.898557 2.658263 8.774169 4.858155 9.698903 3.682442 9.322232 6.091420 6.531877 11.026801 4.145587 10.692740 6.356467 11.473855 5.523000 7.851809 5.452344 9.500156 2.410888 8.213395 5.995052 7.394602 10.608429 0.000000 3.412265 2.602837 4.306835 2.730765 4.454955 5.674894 8.071059 5.170419 6.636700 2.162284 5.421532 3.437033 6.636104 1.092439 5.616213 3.827064 3.902096 7.808879 2.175670 6.966409 3.426193 7.952795 3.994358 5.046647 4.689517 6.941465 5.333883 6.151614 6.272544 6.972690 8.790909 0.000000 2.917769 2.402305 2.736088 4.369114 3.331482 4.234345 5.711069 2.122061 5.196163 3.423615 2.192700 3.649755 3.462061 4.663595 1.101855 5.484499 5.019591 3.914676 5.779286 2.161066 5.927557 3.423965 6.446542 5.952060 3.036947 4.711677 7.672556 7.265288 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0.000000 6.149509 6.777777 4.583868 7.168256 6.571801 9.361689 2.332912 7.105586 3.914282 8.172079 3.422458 8.809526 2.162005 9.077254 3.918688 7.584146 10.226264 1.092762 10.447009 3.435694 10.966576 2.178863 8.968443 6.868597 8.246313 2.692055 9.659031 7.764251 9.124798 9.271227 3.690389 8.803587 5.014276 10.825264 0.000000 5.640489 4.581504 6.848499 5.043131 6.416768 6.073998 10.731126 6.284191 9.074845 3.431615 7.917549 3.946863 9.153027 2.171558 7.948486 6.002116 3.438317 10.255478 1.095136 9.211948 2.184150 10.292079 5.813429 7.315909 5.439438 9.518090 7.035442 8.309438 8.194445 7.544374 11.412714 2.528251 7.152798 4.349446 11.201918 0.000000 5.218010 5.122104 4.623605 6.855460 5.214281 5.840902 6.066626 3.769483 6.278548 6.102426 3.421817 6.071691 3.939272 7.384831 2.163667 7.805160 7.374319 3.434437 8.470292 1.095111 8.465886 2.184435 8.971629 7.829965 5.018961 5.428189 10.055612 9.055619 10.094414 5.439660 7.532906 7.644231 2.485781 7.641719 4.348894 9.455880 0.000000 6.468454 5.330203 7.891097 6.419862 6.756006 4.753880 12.015486 5.838386 10.442429 3.912931 8.712408 3.454364 10.090096 3.439413 8.360344 7.430551 2.171261 11.013322 2.182369 9.476323 1.094674 10.750255 7.215797 8.778159 4.694512 10.743118 8.449139 9.803399 9.665372 6.190274 12.895544 4.360766 7.364952 2.510175 12.054591 2.520877 9.449450 0.000000 6.513086 6.768242 5.329208 7.936762 6.666057 8.278664 4.753078 6.116556 5.830696 7.993725 3.914163 8.255777 3.455019 9.134785 3.445194 8.640570 9.626428 2.172033 10.373471 2.183286 10.594289 1.094545 9.957061 8.256052 7.363439 4.689387 10.848422 9.321828 10.564054 7.891413 6.176485 9.142406 4.346996 10.013019 2.514036 11.269656 2.523957 11.630425 0.000000 3.956827 4.684334 5.197955 2.619597 4.270324 7.065777 8.635719 6.707776 6.400639 4.562061 6.528599 5.415042 7.467246 4.184102 7.148701 2.170379 5.841404 8.814488 4.752286 8.537821 5.559031 9.290594 1.094229 3.452328 6.308512 7.321498 2.195967 3.925135 3.454168 8.165879 8.964155 3.898571 6.728651 6.692174 9.593024 4.931407 9.144749 6.255430 10.371395 0.000000 3.224916 4.645580 2.723629 2.722953 3.938075 8.198668 4.452416 6.634842 2.137231 5.692440 3.751729 6.781601 3.945447 5.967673 5.003484 2.186028 7.918592 5.325961 7.242407 6.130265 8.125832 6.272206 3.463078 1.096023 7.048162 3.253685 3.940690 2.191218 3.457532 8.835792 4.666141 5.387356 5.308823 8.793299 5.810023 7.694831 7.091659 9.132090 7.309443 4.350539 0.000000 5.931830 7.007710 6.848879 4.593869 6.011634 9.299644 9.465625 8.934808 7.149916 7.055423 8.125644 7.871500 8.771711 6.691216 8.956566 3.420303 8.283568 10.133628 7.197822 10.276023 7.983929 10.816314 2.173381 3.940244 8.628865 8.282488 1.095485 3.444133 2.182709 10.260940 9.450792 6.292046 8.723406 9.058594 10.741048 7.227488 10.988238 8.572443 11.877061 2.529232 5.036162 0.000000 5.443879 6.960012 5.200040 4.634816 5.747063 10.158025 5.886687 8.850763 3.815793 7.813826 6.094172 8.843988 6.036287 7.915499 7.329196 3.411464 9.837950 7.278602 9.024888 8.353440 9.927008 8.339125 3.926650 2.168065 9.155726 5.036400 3.443515 1.095399 2.181755 10.769648 5.534774 7.298196 7.652006 10.682056 7.532498 9.325805 9.318326 10.836211 9.294973 5.020479 2.511179 4.351939 0.000000 6.490405 7.893991 6.844830 5.329498 6.592677 10.631239 8.338537 9.818363 6.152153 8.359191 7.948830 9.293276 8.195645 8.207172 9.022547 3.893767 9.996329 9.496624 9.015033 10.192453 9.878135 10.413423 3.443453 3.449975 9.817951 7.374770 2.179959 2.180787 1.095424 11.393474 8.022967 7.658043 9.089922 10.801981 9.877800 9.144410 11.053279 10.614188 11.414384 4.362593 4.361162 2.514804 2.514721 0.000000 6.143669 5.484827 6.949894 7.601805 5.570093 2.132247 10.240808 2.720058 9.505385 5.270425 6.640186 4.117969 7.858476 6.537631 5.407633 8.680940 4.641894 7.989519 6.860991 5.637178 6.036697 7.007937 9.241860 9.410324 2.748236 9.169509 10.465599 10.606463 11.093727 1.103210 11.578364 7.414858 4.485750 4.183299 9.033087 7.935284 4.944516 6.636078 7.440918 8.872478 9.207013 11.040305 11.279285 12.082975 0.000000 5.368770 5.203754 6.329252 6.825745 4.405353 2.128526 9.684760 2.654410 8.717347 5.107805 6.118700 4.082043 7.329797 6.416121 5.064247 7.689332 4.767703 7.595116 6.857408 5.468969 6.145474 6.781929 8.180046 8.362292 2.701068 8.523847 9.282789 9.433879 9.859094 1.102595 10.937204 7.229110 4.195686 4.441288 8.627976 7.938528 4.993568 6.821723 7.322801 7.889175 8.246837 9.834296 10.089478 10.786805 1.798794 0.000000 6.696436 6.230276 7.818002 7.976093 5.846333 2.056163 11.364122 3.771674 10.346575 5.750948 7.721253 4.439746 8.992746 6.887465 6.643420 8.898161 4.593126 9.271062 6.972022 7.046176 5.948848 8.403589 9.206045 9.745211 3.313192 10.187830 10.340382 10.811109 11.089294 1.098833 12.618433 7.853734 5.681570 3.881502 10.320181 8.003730 6.465089 6.365126 8.899677 8.728195 9.730384 10.761443 11.556980 12.015387 1.816750 1.817155 0.000000 6.626125 7.488955 5.094163 6.533827 7.550448 11.329470 2.130687 9.245302 2.666623 8.805322 5.138841 9.952856 4.106236 9.100024 6.452278 6.405949 11.222194 4.787837 10.475260 6.883128 11.461348 6.170554 7.650241 5.307726 10.030017 2.721682 7.939955 5.742641 7.093702 11.748468 1.102946 8.360804 7.295365 12.112494 4.448782 10.865076 7.966522 12.513493 6.846236 8.510875 4.363646 8.988621 5.231495 7.628968 11.772011 11.169291 12.786202 0.000000 6.858271 8.008715 5.403622 6.965604 7.431268 11.446185 2.132410 9.402914 2.701515 9.352465 5.256945 10.362396 4.093904 9.822456 6.515990 6.652308 11.683803 4.598748 11.207511 6.815034 12.069723 5.988193 7.865126 5.395361 10.250214 2.736802 8.008645 5.626959 7.005604 11.696137 1.103351 9.200555 7.424954 12.491495 4.128983 11.697727 7.887343 13.137510 6.581712 8.807376 4.469763 9.052880 4.924910 7.430072 11.777161 10.977463 12.696131 1.796814 0.000000 7.756463 8.611942 6.117796 7.965114 8.505144 12.142001 2.055368 9.954087 3.768996 9.996627 5.754596 11.020998 4.439205 10.462615 6.891632 7.896324 12.361131 4.584113 11.863653 6.962061 12.746774 5.938894 9.183605 6.766736 10.886715 3.318126 9.470389 7.175535 8.562548 12.364716 1.099068 9.816857 7.879661 13.175794 3.863497 12.343393 7.995104 13.823282 6.353845 10.049346 5.762786 10.531834 6.560905 9.046899 12.291820 11.725432 13.414721 1.816244 1.816758 0.000000 0.1620334 0.1036998 0.0713783 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= 333 333 335 335 336 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 26106 NPrTT= 134093 LenC2= 20750 LenP2D= 61008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 6.49D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 334 334 334 334 334 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1790.10698686289 -1789.84675506947 0.260231793425 -1790.47583605898 -0.629080989515 -1790.75099111356 -0.275155054576 -1790.83129926211 -0.080308148556 -1790.83953613385 -0.008236871737 -1790.84064127060 -0.001105136751 -1790.84081445834 -0.000173187739 -1790.84086565304 -0.000051194705 -1790.84087143841 -0.000005785367 -1790.84090914322 -0.000037704814 -1790.84092590659 -0.000016763370 -1790.84092104844 0.000004858151 -1790.84092664648 -0.000005598042 -1790.84092680915 -0.000000162668 -1790.84092681396 -0.000000004803 -1790.84092681464 -0.000000000686 -1790.84092681475 -0.000000000111 -1790.84092681484 -0.000000000085 -1790.84092681 19 1.785282037843e+03 -1.089128227601e+04 3.970260871916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 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. -3.12914210e-01 -4.40270431e-02 -2.61090908e-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 46 47 48 49 50 15 8 8 8 8 8 8 8 8 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 0.016006142 -0.017832687 0.104305327 -0.013153635 0.009907171 0.017722629 0.017107456 0.004450011 0.011106100 0.004289799 -0.024845881 0.008227805 -0.022453333 0.034355993 -0.135311653 -0.007431855 -0.015288039 -0.006897426 -0.003572984 0.016822296 0.009488250 0.028692731 0.051785339 0.031472125 0.006160626 -0.058600889 -0.032133422 -0.015969163 -0.005876490 0.008722201 0.009787314 0.016793751 0.004162497 0.000729950 -0.001361771 0.002520230 -0.005035594 0.001569314 -0.000751996 0.005751133 0.000450887 0.003926839 -0.011087630 -0.009822429 0.001273382 0.004862885 -0.018174374 -0.000216050 -0.008500579 0.003624702 -0.007797254 0.011913483 0.004639070 -0.000023407 -0.002285008 -0.012432670 0.002961132 -0.007037725 0.009271927 -0.000204801 -0.008329436 -0.006395511 -0.001058187 -0.002609796 0.010397236 0.000177159 0.000076643 0.000200542 0.000312949 0.002904466 0.009197429 0.006888174 -0.023457195 -0.042764566 -0.021640285 -0.006455974 0.046685636 0.024594751 -0.004102189 -0.009057358 -0.006077123 0.009390251 0.001963240 -0.003238615 0.006765401 -0.005016641 -0.006643608 -0.003086115 -0.000621530 -0.005553202 0.003693947 0.003950964 0.002905154 0.000884310 0.001175732 0.000126670 0.006077101 0.001386296 -0.000562188 0.000915226 0.000028605 0.000244391 -0.000366169 -0.000652847 0.000026077 -0.000028186 -0.002392768 0.001077340 -0.001669338 0.000340393 0.000198003 -0.003246179 -0.001792607 -0.000407465 0.000449583 0.004220700 0.000108714 -0.004737694 -0.000417903 0.001588619 -0.002689064 -0.001346556 -0.001535770 -0.001332355 -0.003369911 -0.002113884 0.003082306 0.000959937 -0.000406385 0.002866563 -0.002730615 -0.002913201 -0.001329032 0.006605756 0.000761960 0.003023864 0.004410320 -0.002354145 -0.000891566 0.005247221 -0.004568421 0.003568454 -0.005507115 0.001219344 0.005163363 -0.002588754 -0.004336121 0.006694800 -0.001550557 0.000626786 0.135311653 0.018591968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1790.89022191841 -1790.89024455934 -0.000022640927 -1790.89024320403 0.000001355314 -1790.89024480765 -0.000001603629 -1790.89024481535 -0.000000007695 -1790.89024483837 -0.000000023019 -1790.89024483933 -0.000000000959 -1790.89024483941 -0.000000000084 -1790.89024483937 0.000000000036 -1790.89024484 9 1.782944569756e+03 -1.065398030910e+04 3.853368143715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.537829 -18.818065 -18.814479 -18.812871 -18.812339 -18.806345 -18.766544 -18.765692 -18.760022 -10.039471 -10.032423 -9.993090 -9.988219 -9.968560 -9.953917 -9.950535 -9.945092 -9.935059 -9.930761 -9.928431 -9.925126 -9.924997 -9.918886 -9.918604 -9.912700 -9.909504 -9.909122 -9.908677 -9.906048 -9.905221 -9.898913 -6.505269 -4.721649 -4.721517 -4.721343 -1.015581 -1.010235 -1.006852 -0.969881 -0.961005 -0.935470 -0.928441 -0.898809 -0.799644 -0.789880 -0.774345 -0.720236 -0.711717 -0.701251 -0.686341 -0.677092 -0.673901 -0.661505 -0.655796 -0.618184 -0.589391 -0.580662 -0.567783 -0.559299 -0.550707 -0.535730 -0.523886 -0.511628 -0.496007 -0.492413 -0.477810 -0.470795 -0.448099 -0.441597 -0.436230 -0.434328 -0.427978 -0.426462 -0.422694 -0.418542 -0.414127 -0.412502 -0.405464 -0.403032 -0.393020 -0.390014 -0.389491 -0.381494 -0.378011 -0.375060 -0.369738 -0.367634 -0.360179 -0.349715 -0.349003 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0.370319 0.376676 0.379286 0.381012 0.389249 0.392788 0.394283 0.396499 0.401156 0.403122 0.409050 0.410343 0.414099 0.418180 0.423536 0.428853 0.429618 0.435136 0.440836 0.443171 0.456583 0.461481 0.463226 0.465004 0.474133 0.485401 0.490075 0.500062 0.509981 0.516073 0.519005 0.531863 0.539038 0.560275 0.567929 0.587684 0.588436 0.602179 0.603975 0.608150 0.615288 0.621873 0.626626 0.632621 0.638696 0.645596 0.655384 0.666848 0.668494 0.678425 0.683169 0.700568 0.701671 0.718366 0.720230 0.724624 0.740706 0.752361 0.761406 0.785101 0.790534 0.796836 0.804555 0.809537 0.826816 0.830944 0.838005 0.842206 0.847196 0.865051 0.880868 0.890946 0.900189 0.906179 0.913842 0.917669 0.922868 0.926935 0.937021 0.957529 0.966978 0.976772 0.983315 0.989759 0.995940 1.009772 1.021217 1.032857 1.043183 1.047489 1.050361 1.060912 1.078113 1.085228 1.103649 1.109605 1.120094 1.125923 1.133457 1.161248 1.170014 1.174587 1.190897 1.201257 1.212983 1.229823 1.233637 1.241854 1.275964 1.291799 1.316825 1.431228 1.445354 1.453976 1.521869 1.544589 1.587810 1.643319 1.655225 1.692408 1.719590 1.761436 1.785282 1.826464 4.682596 4.735260 4.754165 6.239890 22.247510 22.253283 22.275543 22.485445 22.496704 22.501745 22.504983 22.521652 22.559276 22.563168 22.565871 22.578358 22.583311 22.635426 22.649822 22.664219 22.669495 22.675875 22.686783 22.756274 22.777626 22.781879 41.474746 41.492867 41.500668 41.509899 41.519806 41.558768 41.567565 41.584551 166.598144 106.133686 29.115552 29.116031 29.115994 29.116203 29.116105 29.116225 29.118050 29.116386 15.956284 15.956454 15.956623 15.956356 15.957509 15.958506 15.958565 15.953268 15.953325 15.955900 15.954403 15.955585 15.954085 15.955706 15.954462 15.955554 15.955991 15.955177 15.952864 15.956142 15.956315 15.953578 15.611766 14.678592 14.677822 14.675444 2.474830 2.484265 2.499314 2.650615 2.665953 2.831907 2.829174 2.853820 1.580057 1.582784 1.561838 1.644294 1.654587 1.812015 1.778896 1.625817 1.783829 1.691060 1.686528 2.030021 1.618604 1.608988 1.684297 1.727652 1.498996 1.655953 1.657724 1.775381 1.721383 1.570760 1.542367 1.590737 1.428896 1.481981 1.518378 1.522966 1.362409 1.537707 1.422673 1.701803 1.820730 1.504755 1.775461 1.634251 1.473415 1.500970 1.508936 1.395466 1.402985 1.477718 1.415082 1.573229 1.586967 1.596071 1.613388 1.624997 1.489992 1.499442 1.505882 1.528154 1.782366 1.601199 1.956903 1.535372 2.038576 1.918051 2.102435 2.053762 2.126477 2.245126 2.235367 2.295320 1.355419 1.371487 1.634654 2.488893 1.731060 1.849070 1.610450 1.530636 2.228346 2.017292 2.724970 1.681535 1.627919 1.411821 1.764932 2.011660 1.942353 2.722021 2.767819 2.052662 2.047809 2.443342 1.838250 1.496304 1.459455 1.529582 1.687317 1.798587 1.871703 1.588274 1.186093 1.360673 1.280623 1.154503 1.565130 1.476116 1.442477 2.177490 1.680346 1.659219 2.028000 1.916291 1.908819 1.134676 1.366590 1.234832 1.608464 1.695880 1.831428 1.669028 1.534550 1.610756 1.379118 1.170053 1.264271 1.202837 1.585266 1.318844 1.282356 1.136634 1.591206 1.335104 1.639606 1.445436 1.439011 1.508357 1.687669 1.595996 1.732199 1.858583 1.711435 1.718585 1.596558 1.652758 1.490684 1.687084 1.918774 1.567656 1.508332 1.470981 1.467559 1.894051 1.843362 1.798932 1.847303 1.804297 1.803272 1.679151 1.829446 1.808863 1.772949 1.728822 1.795208 1.723407 2.008237 1.706906 1.712278 1.740926 1.851842 1.848179 1.965871 1.883894 1.978720 2.091215 2.088666 1.816233 2.053151 1.795929 1.793248 1.954474 2.188643 1.959345 2.043138 2.113140 1.818867 2.072660 1.993438 1.732450 2.752418 2.026325 2.207776 2.569988 2.100993 2.447305 2.186392 2.495394 2.134530 2.220555 3.173285 2.526006 3.053961 2.787126 2.549037 2.057018 2.303208 1.964323 2.326549 2.368738 2.155187 2.398344 2.218220 2.542488 2.743888 2.621051 2.619543 2.758015 2.645572 2.704476 2.595177 2.634749 2.641936 2.665508 2.679310 2.683224 2.748327 2.694971 2.777006 2.673181 2.752340 2.749145 2.781864 2.837552 2.839143 2.864316 2.933076 2.943078 2.924455 2.935173 2.885411 2.861293 2.939052 2.942556 2.969557 3.004586 3.045850 2.950723 2.922926 2.958142 2.702119 2.544709 2.647549 2.684439 2.908057 2.805039 2.868363 2.855726 2.684023 2.811213 2.734668 2.784739 2.942367 2.835349 2.945491 2.963678 2.900134 2.956376 3.019829 3.066024 2.732933 2.962003 2.852965 2.942688 2.996156 2.927291 3.864566 3.264296 4.293815 5.197707 5.147080 5.149838 5.279277 5.235214 5.213990 5.486705 11.490656 11.453498 11.471502 25.471595 57.409437 57.410126 57.407817 57.406555 57.405817 57.390751 57.390791 57.405817 57.404214 57.401579 57.405213 57.403666 57.401884 57.393186 57.395952 57.396466 57.396214 57.396070 57.397902 57.382089 57.382691 57.383143 105.848859 105.847528 105.845345 105.847164 105.843895 105.840896 105.840523 105.840138 431.474196 1.782944569756D+03 PT17417.200S Thu Feb 8 13:33:36 2018 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 46 47 48 49 50 P O O O O O O O O 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 1.286676 -0.519913 -0.499228 -0.534866 -0.508754 -0.265606 -0.273278 -0.218381 -0.219041 0.199448 0.213097 0.179881 0.139673 -0.310441 -0.284180 0.358954 -0.309845 -0.306717 -0.201356 -0.229034 -0.238597 -0.246484 -0.355399 -0.343880 0.160604 0.178228 -0.196991 -0.205552 -0.247130 -0.502005 -0.502455 0.274301 0.326999 0.266087 0.265072 0.240294 0.244241 0.239126 0.236137 0.254541 0.321643 0.231357 0.236625 0.231957 0.237909 0.252435 0.232214 0.240399 0.238245 0.232990 0.00000 -18.80634 -18.76654 -18.76569 -18.76002 -10.03947 -10.03242 -9.99309 -9.98822 -9.96856 -9.95392 -9.95054 -9.94509 -9.93506 -9.93076 -9.92843 -9.92513 -9.92500 -9.91889 -9.91860 -9.91270 -9.90950 -9.90912 -9.90868 -9.90605 -9.90522 -9.89891 -6.50527 -4.72165 -4.72152 -4.72134 -1.01558 -1.01023 -1.00685 -0.96988 -0.96100 -0.93547 -0.92844 -0.89881 -0.79964 -0.78988 -0.77435 -0.72024 -0.71172 -0.70125 -0.68634 -0.67709 -0.67390 -0.66150 -0.65580 -0.61818 -0.58939 -0.58066 -0.56778 -0.55930 -0.55071 -0.53573 -0.52389 -0.51163 -0.49601 -0.49241 -0.47781 -0.47079 -0.44810 -0.44160 -0.43623 -0.43433 -0.42798 -0.42646 -0.42269 -0.41854 -0.41413 -0.41250 -0.40546 -0.40303 -0.39302 -0.39001 -0.38949 -0.38149 -0.37801 -0.37506 -0.36974 -0.36763 -0.36018 -0.34972 -0.34900 -0.34096 -0.33658 -0.32855 -0.32700 -0.32318 -0.31819 -0.31295 -0.30993 -0.30847 -0.30489 -0.29890 -0.28929 -0.28126 -0.26493 -0.26404 -0.25980 -0.25712 -0.24849 -0.23805 -0.23495 -0.23238 -0.22662 -0.22556 -0.21856 -0.21390 -0.09816 -0.08577 -0.08189 -0.05248 -0.04237 -0.03808 -0.03272 -0.01139 -0.00149 0.00295 0.00876 0.03738 0.04281 0.05992 0.08321 0.08921 0.09270 0.09454 0.09518 0.10403 0.10918 0.11223 0.12281 0.12983 0.13202 0.13442 0.13995 0.14250 0.14413 0.15153 0.15454 0.15548 0.15743 0.15895 0.16146 0.17070 0.17093 0.17366 0.17839 0.19451 0.20399 0.20797 0.20843 0.21281 0.21892 0.22071 0.22436 0.22772 0.23047 0.24036 0.24458 0.24667 0.25869 0.26060 0.26468 0.26582 0.26687 0.27442 0.27619 0.27738 0.28165 0.28368 0.28473 0.29429 0.29894 0.30723 0.30825 0.31079 0.31586 0.32089 0.33011 0.33417 0.33670 0.34321 0.34735 0.35179 0.35474 0.35548 0.36031 0.36423 0.36643 0.36750 0.37032 0.37668 0.37929 0.38101 0.38925 0.39279 0.39428 0.39650 0.40116 0.40312 0.40905 0.41034 0.41410 0.41818 0.42354 0.42885 0.42962 0.43514 0.44084 0.44317 0.45658 0.46148 0.46323 0.46500 0.47413 0.48540 0.49008 0.50006 0.50998 0.51607 0.51901 0.53186 0.53904 0.56028 0.56793 0.58768 0.58844 0.60218 0.60397 0.60815 0.61529 0.62187 0.62663 0.63262 0.63870 0.64560 0.65538 0.66685 0.66849 0.67842 0.68317 0.70057 0.70167 0.71837 0.72023 0.72462 0.74071 0.75236 0.76141 0.78510 0.79053 0.79684 0.80455 0.80954 0.82682 0.83094 0.83800 0.84221 0.84720 0.86505 0.88087 0.89095 0.90019 0.90618 0.91384 0.91767 0.92287 0.92693 0.93702 0.95753 0.96698 0.97677 0.98332 0.98976 0.99594 1.00977 1.02122 1.03286 1.04318 1.04749 1.05036 1.06091 1.07811 1.08523 1.10365 1.10961 1.12009 1.12592 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282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74230 1.22724 0.95508 1.02533 1.06407 0.22282 1.82762 1.82820 1.83048 0.16617 0.16578 0.16484 0.52731 0.53787 0.56966 0.34267 0.33004 0.17694 1.13237 0.85935 0.93834 0.94702 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16.1575326,4.4148399,-20.5723725,4.5432431,5.1391976,-0.0043526 C01 [X(C22H19O8P1)] -0.5626712 0.0320433 0.1466888 @ -0.000009480 0.000130759 -0.000242442 0.000002466 0.000027553 0.000134066 -0.000026369 -0.000026073 -0.000072908 0.000032123 -0.000089199 0.000041437 0.000052679 -0.000046881 0.000163063 -0.000007559 0.000013471 -0.000035284 0.000013266 0.000002931 0.000017471 0.000057475 0.000052656 0.000018118 0.000011528 -0.000051187 -0.000006616 -0.000103376 -0.000020317 -0.000058633 0.000038015 0.000026157 0.000029981 0.000031601 0.000009952 0.000008962 -0.000006364 0.000007677 -0.000006260 0.000001127 -0.000012403 0.000009187 -0.000026340 0.000014732 0.000003095 0.000025854 0.000008038 -0.000008008 -0.000007945 -0.000021135 0.000006112 -0.000011189 -0.000011398 0.000000749 0.000009950 0.000001493 0.000004434 -0.000000307 -0.000001644 -0.000001721 -0.000005673 0.000014465 -0.000006608 0.000004193 -0.000005212 0.000001025 -0.000009281 -0.000012071 -0.000015596 -0.000017532 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423.20436099999966 AuxInfo=1/0/N:30,31,29,27,28,21,22,19,20,23,24,17,18,14,15,16,12,13,10,11,25,26,8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,31.4/rA:50P4OOOO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s2;s3;s10;s11;s10;s11;s4;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s6s8s12;s7s9s13;s23;s24;s27s28;s6;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000251854 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H19O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 423.20436099999966 0 1 AuxInfo=1/0/N:30,31,29,27,28,21,22,19,20,23,24,17,18,14,15,16,12,13,10,11,25,26,8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,31.4/rA:50P4OOOO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s2;s3;s10;s11;s10;s11;s4;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s6s8s12;s7s9s13;s23;s24;s27s28;s6;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30832.inp" -scrdir="/scratch/" chk=000251854-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 000251854 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 31 16 16 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000348 0.000058 0.103476 0.024408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117163e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3226.7773023843 356 832 356 115 115 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 50 50 50 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 0 0 0 0 0 423.20436099999966 AuxInfo=1/0/N:30,31,29,27,28,21,22,19,20,23,24,17,18,14,15,16,12,13,10,11,25,26,8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,31.4/rA:50P4OOOO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s2;s3;s10;s11;s10;s11;s4;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s6s8s12;s7s9s13;s23;s24;s27s28;s6;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737976 0.000000 1.729817 2.643221 0.000000 1.724660 2.615077 2.657736 0.000000 1.581892 2.853853 2.842108 2.840343 0.000000 5.028296 4.324135 6.257147 6.186823 4.502797 0.000000 5.888587 6.724733 4.214255 6.357647 6.606058 10.104704 0.000000 3.536048 2.849178 4.305491 5.036443 3.362294 2.319132 7.909186 0.000000 4.184967 5.360044 2.792700 4.325344 4.929033 8.937221 2.319539 6.980453 0.000000 2.767831 1.419771 4.013840 3.225119 3.493803 3.712652 8.132970 3.037075 6.674244 0.000000 2.787896 3.424051 1.417760 4.038898 3.436379 6.395213 3.711893 4.208758 3.054408 4.813731 0.000000 3.642965 2.485068 4.966411 4.397101 3.829676 2.384875 9.074456 2.463104 7.709562 1.424408 5.517036 0.000000 4.028191 4.768633 2.426836 5.012087 4.626635 7.772310 2.384652 5.559397 2.466817 6.179237 1.425343 6.936189 0.000000 3.575685 2.411698 4.749402 3.327642 4.491606 4.842412 8.738837 4.436392 7.157139 1.410979 5.761962 2.471129 7.030701 0.000000 3.197746 3.388130 2.464916 4.759679 3.521306 5.475945 4.843646 3.200662 4.449602 4.618389 1.411075 4.990574 2.474148 5.789268 0.000000 2.780273 4.014418 3.454283 1.438423 3.411343 7.243141 6.495985 6.205840 4.236662 4.567156 4.787498 5.632997 5.509590 4.569244 5.690199 0.000000 4.900765 3.757207 6.305387 5.362062 5.019982 2.730460 10.443065 3.691620 9.005977 2.437909 6.927504 1.422905 8.343063 2.820760 6.405026 6.510195 0.000000 5.206733 5.771652 3.718936 6.356960 5.618097 8.273865 2.728884 6.013996 3.685372 7.148218 2.439115 7.737501 1.423076 8.111330 2.826066 6.896940 9.155372 0.000000 4.854404 3.711606 6.135378 4.542741 5.541158 5.010014 10.148760 5.206041 8.539380 2.440866 7.117246 2.851740 8.414758 1.409928 7.033482 5.632713 2.443599 9.462366 0.000000 4.596118 4.713469 3.741315 6.155080 4.748436 6.197607 5.001525 3.974938 5.201613 5.871566 2.434012 6.080576 2.844214 7.078219 1.409792 7.028611 7.457574 2.438091 8.275846 0.000000 5.403039 4.235711 6.802057 5.431107 5.762994 4.132103 10.926732 4.905736 9.375654 2.818265 7.620519 2.466985 8.995930 2.446049 7.296327 6.519261 1.407832 9.928699 1.415303 8.441412 0.000000 5.444421 5.760843 4.234945 6.844802 5.676200 7.596430 4.129170 5.367253 4.900908 7.029779 2.819619 7.383310 2.466573 8.142647 2.453143 7.556756 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8.814488 4.752286 8.537821 5.559031 9.290594 1.094229 3.452328 6.308512 7.321499 2.195966 3.925135 3.454169 8.165879 8.964155 3.898571 6.728650 6.692174 9.593024 4.931407 9.144749 6.255430 10.371395 0.000000 3.224916 4.645580 2.723629 2.722953 3.938075 8.198668 4.452417 6.634843 2.137231 5.692440 3.751729 6.781602 3.945447 5.967673 5.003484 2.186028 7.918592 5.325961 7.242407 6.130265 8.125832 6.272207 3.463077 1.096022 7.048162 3.253686 3.940690 2.191219 3.457532 8.835792 4.666142 5.387356 5.308823 8.793298 5.810023 7.694831 7.091659 9.132090 7.309443 4.350539 0.000000 5.931830 7.007710 6.848880 4.593869 6.011634 9.299645 9.465625 8.934808 7.149916 7.055423 8.125644 7.871500 8.771711 6.691217 8.956567 3.420304 8.283569 10.133628 7.197823 10.276024 7.983930 10.816315 2.173382 3.940244 8.628865 8.282489 1.095485 3.444133 2.182708 10.260941 9.450793 6.292046 8.723406 9.058595 10.741048 7.227488 10.988238 8.572444 11.877061 2.529232 5.036162 0.000000 5.443880 6.960012 5.200040 4.634817 5.747064 10.158025 5.886687 8.850764 3.815793 7.813826 6.094171 8.843989 6.036287 7.915500 7.329196 3.411464 9.837951 7.278602 9.024889 8.353440 9.927008 8.339125 3.926651 2.168065 9.155726 5.036400 3.443516 1.095400 2.181756 10.769648 5.534774 7.298196 7.652006 10.682056 7.532497 9.325806 9.318326 10.836211 9.294973 5.020480 2.511179 4.351939 0.000000 6.490406 7.893991 6.844830 5.329498 6.592677 10.631239 8.338537 9.818364 6.152153 8.359191 7.948830 9.293276 8.195645 8.207172 9.022547 3.893767 9.996329 9.496624 9.015034 10.192454 9.878136 10.413423 3.443453 3.449975 9.817951 7.374770 2.179960 2.180787 1.095423 11.393474 8.022968 7.658043 9.089922 10.801981 9.877800 9.144410 11.053279 10.614188 11.414384 4.362593 4.361162 2.514804 2.514721 0.000000 6.143668 5.484826 6.949893 7.601805 5.570093 2.132247 10.240808 2.720057 9.505384 5.270424 6.640186 4.117969 7.858476 6.537630 5.407632 8.680940 4.641894 7.989518 6.860991 5.637178 6.036696 7.007937 9.241860 9.410324 2.748236 9.169509 10.465598 10.606463 11.093727 1.103209 11.578363 7.414857 4.485750 4.183298 9.033086 7.935284 4.944515 6.636077 7.440918 8.872477 9.207012 11.040305 11.279285 12.082975 0.000000 5.368770 5.203754 6.329252 6.825746 4.405353 2.128526 9.684760 2.654410 8.717347 5.107805 6.118700 4.082043 7.329797 6.416121 5.064247 7.689333 4.767703 7.595116 6.857409 5.468969 6.145473 6.781928 8.180046 8.362292 2.701068 8.523847 9.282789 9.433880 9.859095 1.102595 10.937204 7.229110 4.195687 4.441287 8.627975 7.938528 4.993567 6.821723 7.322801 7.889175 8.246837 9.834297 10.089478 10.786805 1.798793 0.000000 6.696436 6.230277 7.818003 7.976093 5.846334 2.056164 11.364122 3.771675 10.346575 5.750949 7.721254 4.439747 8.992747 6.887466 6.643420 8.898162 4.593127 9.271063 6.972023 7.046177 5.948848 8.403589 9.206045 9.745211 3.313193 10.187830 10.340382 10.811110 11.089295 1.098833 12.618433 7.853734 5.681571 3.881502 10.320181 8.003730 6.465089 6.365127 8.899677 8.728195 9.730385 10.761444 11.556980 12.015388 1.816750 1.817156 0.000000 6.626126 7.488955 5.094164 6.533827 7.550449 11.329471 2.130688 9.245303 2.666624 8.805322 5.138841 9.952857 4.106236 9.100025 6.452278 6.405949 11.222195 4.787837 10.475261 6.883128 11.461349 6.170555 7.650241 5.307727 10.030017 2.721682 7.939955 5.742642 7.093703 11.748468 1.102946 8.360805 7.295365 12.112494 4.448782 10.865076 7.966523 12.513494 6.846236 8.510876 4.363647 8.988622 5.231495 7.628969 11.772011 11.169291 12.786203 0.000000 6.858271 8.008715 5.403621 6.965603 7.431268 11.446185 2.132411 9.402914 2.701515 9.352464 5.256944 10.362396 4.093904 9.822455 6.515990 6.652307 11.683803 4.598748 11.207511 6.815034 12.069722 5.988193 7.865125 5.395360 10.250213 2.736802 8.008644 5.626959 7.005604 11.696137 1.103351 9.200554 7.424953 12.491494 4.128983 11.697727 7.887343 13.137509 6.581712 8.807375 4.469762 9.052880 4.924909 7.430072 11.777160 10.977463 12.696131 1.796814 0.000000 7.756464 8.611942 6.117796 7.965114 8.505144 12.142001 2.055368 9.954087 3.768996 9.996627 5.754595 11.020999 4.439205 10.462615 6.891632 7.896324 12.361131 4.584113 11.863653 6.962061 12.746774 5.938894 9.183604 6.766735 10.886714 3.318126 9.470388 7.175535 8.562548 12.364716 1.099067 9.816857 7.879660 13.175793 3.863498 12.343393 7.995105 13.823282 6.353845 10.049346 5.762786 10.531834 6.560904 9.046898 12.291820 11.725432 13.414722 1.816243 1.816758 0.000000 C22H19O8P 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 0 0 0 0 0 423.20436099999966 AuxInfo=1/0/N:30,31,29,27,28,21,22,19,20,23,24,17,18,14,15,16,12,13,10,11,25,26,8,9,5,6,7,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(26,27)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,31.4/rA:50P4OOOO1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;s2;s3;s10;s11;s10;s11;s4;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s6s8s12;s7s9s13;s23;s24;s27s28;s6;s7;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1620334 0.1036998 0.0713783 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= 26106 NPrTT= 134093 LenC2= 20750 LenP2D= 61008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 6.49D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 334 334 334 334 334 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1790.14105543318 -1789.46577568548 0.675279747706 -1790.29537785041 -0.829602164930 -1790.62763335717 -0.332255506761 -1790.83020276745 -0.202569410283 -1790.86895777427 -0.038755006824 -1790.88750993822 -0.018552163944 -1790.89000756189 -0.002497623676 -1790.89033294822 -0.000325386328 -1790.89036809240 -0.000035144180 -1790.89025514242 0.000112949979 -1790.89024338079 0.000011761637 -1790.89026020661 -0.000016825819 -1790.89026949096 -0.000009284352 -1790.89027087141 -0.000001380451 -1790.89027089220 -0.000000020788 -1790.89027089508 -0.000000002881 -1790.89027089513 -0.000000000051 -1790.89027089533 -0.000000000202 -1790.89027090 19 1.782944352655e+03 -1.065397995006e+04 3.853368024126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 939524096 MDV= 939264115 LenX= 939264115 LenY= 939136938 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523236 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= 660000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 7.08D+02 8.94D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 2.34D+02 3.12D+00. 150 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.21D+00 6.51D-02. 150 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 6.13D-04 1.62D-03. 128 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 1.35D-07 2.86D-05. 26 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 1.69D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 3.90D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 757 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.455 -5.557 344.199 1.600 -22.024 180.134 663.896 -28.442 629.000 -15.366 -55.492 344.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10610.500S Thu Feb 8 14:18:04 2018 -76.53781 -18.81806 -18.81449 -18.81288 -18.81234 -18.80633 -18.76656 -18.76565 -18.76002 -10.03949 -10.03241 -9.99312 -9.98822 -9.96856 -9.95392 -9.95053 -9.94511 -9.93505 -9.93078 -9.92844 -9.92514 -9.92501 -9.91888 -9.91860 -9.91270 -9.90950 -9.90912 -9.90868 -9.90604 -9.90522 -9.89891 -6.50525 -4.72164 -4.72150 -4.72133 -1.01559 -1.01023 -1.00685 -0.96988 -0.96100 -0.93548 -0.92843 -0.89879 -0.79966 -0.78988 -0.77434 -0.72025 -0.71171 -0.70125 -0.68634 -0.67709 -0.67390 -0.66151 -0.65579 -0.61818 -0.58940 -0.58066 -0.56779 -0.55930 -0.55070 -0.53574 -0.52389 -0.51163 -0.49601 -0.49241 -0.47782 -0.47079 -0.44809 -0.44161 -0.43624 -0.43433 -0.42799 -0.42646 -0.42269 -0.41854 -0.41413 -0.41250 -0.40546 -0.40304 -0.39302 -0.39002 -0.38949 -0.38150 -0.37801 -0.37506 -0.36974 -0.36763 -0.36018 -0.34972 -0.34901 -0.34096 -0.33659 -0.32855 -0.32701 -0.32318 -0.31819 -0.31295 -0.30994 -0.30846 -0.30489 -0.29890 -0.28929 -0.28126 -0.26491 -0.26404 -0.25979 -0.25711 -0.24850 -0.23805 -0.23496 -0.23238 -0.22662 -0.22555 -0.21855 -0.21389 -0.09816 -0.08577 -0.08189 -0.05249 -0.04236 -0.03807 -0.03272 -0.01140 -0.00149 0.00293 0.00877 0.03737 0.04282 0.05992 0.08318 0.08920 0.09269 0.09455 0.09517 0.10403 0.10918 0.11222 0.12280 0.12981 0.13201 0.13442 0.13994 0.14250 0.14412 0.15152 0.15454 0.15547 0.15743 0.15895 0.16146 0.17070 0.17093 0.17365 0.17839 0.19450 0.20398 0.20793 0.20842 0.21280 0.21891 0.22073 0.22433 0.22772 0.23046 0.24036 0.24456 0.24667 0.25867 0.26054 0.26465 0.26583 0.26686 0.27441 0.27615 0.27736 0.28163 0.28365 0.28472 0.29426 0.29891 0.30720 0.30824 0.31078 0.31587 0.32084 0.33011 0.33415 0.33671 0.34320 0.34732 0.35177 0.35474 0.35547 0.36031 0.36421 0.36644 0.36749 0.37030 0.37667 0.37926 0.38101 0.38922 0.39281 0.39429 0.39648 0.40113 0.40312 0.40905 0.41033 0.41409 0.41818 0.42352 0.42883 0.42961 0.43511 0.44083 0.44313 0.45657 0.46146 0.46323 0.46500 0.47414 0.48541 0.49007 0.50010 0.50999 0.51608 0.51899 0.53187 0.53903 0.56028 0.56793 0.58768 0.58847 0.60220 0.60398 0.60817 0.61529 0.62188 0.62662 0.63262 0.63869 0.64559 0.65539 0.66688 0.66852 0.67842 0.68318 0.70058 0.70171 0.71838 0.72026 0.72466 0.74069 0.75238 0.76137 0.78510 0.79049 0.79683 0.80456 0.80949 0.82681 0.83095 0.83799 0.84219 0.84719 0.86504 0.88084 0.89095 0.90015 0.90617 0.91384 0.91767 0.92288 0.92693 0.93702 0.95752 0.96697 0.97677 0.98333 0.98977 0.99591 1.00979 1.02121 1.03286 1.04318 1.04748 1.05037 1.06091 1.07812 1.08524 1.10363 1.10960 1.12006 1.12590 1.13348 1.16121 1.17000 1.17459 1.19088 1.20123 1.21299 1.22980 1.23365 1.24182 1.27598 1.29181 1.31683 1.43123 1.44536 1.45400 1.52183 1.54461 1.58783 1.64330 1.65521 1.69242 1.71959 1.76144 1.78529 1.82639 4.68261 4.73527 4.75416 6.23989 22.24749 22.25329 22.27555 22.48543 22.49671 22.50174 22.50498 22.52165 22.55926 22.56315 22.56587 22.57836 22.58331 22.63543 22.64980 22.66420 22.66950 22.67588 22.68679 22.75626 22.77763 22.78188 41.47478 41.49286 41.50067 41.50990 41.51980 41.55877 41.56756 41.58455 166.59816 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 46 47 48 49 50 P O O O O O O O O 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 1.295277 -0.518983 -0.505549 -0.548061 -0.520312 -0.287359 -0.289846 -0.248517 -0.247170 0.244672 0.264960 0.132162 0.126477 -0.305397 -0.328946 0.373941 -0.302472 -0.305433 -0.201305 -0.224143 -0.232976 -0.242305 -0.359101 -0.358016 0.205168 0.200632 -0.195295 -0.205960 -0.245711 -0.500700 -0.500452 0.271141 0.333693 0.276701 0.274492 0.238991 0.239313 0.237214 0.233815 0.250819 0.341112 0.228918 0.233401 0.228440 0.239042 0.253163 0.233903 0.244382 0.239657 0.232522 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 27 28 29 30 31 P O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C 1.295277 -0.518983 -0.505549 -0.548061 -0.520312 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3250 14.3828 25.6184 26.8953 38.7475 49.6287 54.2527 64.8095 65.8662 77.9152 84.7718 93.3306 99.7574 106.9912 112.0133 120.2662 130.4837 153.4286 161.0579 170.4902 198.9648 202.6153 210.2212 232.5739 245.2231 288.7918 310.0147 319.4392 328.8651 346.9209 349.7338 372.7684 397.6158 402.3009 413.8979 435.8067 437.3462 467.8960 483.1139 495.7826 516.5964 522.7357 547.0200 553.4390 563.5840 606.0211 616.3582 639.4199 648.1256 676.6066 678.5729 681.7509 694.6940 695.8795 755.2039 762.0777 765.7772 767.7863 769.0958 783.9076 785.9281 825.7543 834.4789 839.7377 849.5267 890.4953 899.4792 923.8820 924.4535 933.2279 972.4115 977.6766 981.1415 987.0088 999.1600 1001.4579 1010.7174 1019.9978 1037.8269 1040.6128 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