Gaussian 09 GINC-KIMIK2123 CBGUSER 000055346 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,13,19,17,16,18,14,15,10,11,12,6,7,8,5,9,4,3,2,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,17.3,20.1/rA:48OO1NCCCCC3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s3;s10;s11;s12;s1;s14s15;s16;s17;s19;s5;s6;s6;s7;s7;s10;s11;s12;s12;s13;s13;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3994.inp" -scrdir="/scratch/" chk=000055346.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000055346 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 9 17 9 7 12 13 5 6 8 9 6 7 22 23 24 25 26 10 11 14 27 15 28 16 29 30 31 32 33 18 36 18 37 19 34 35 20 38 39 40 21 41 42 43 44 45 46 47 48 1.361 1.4312 1.2227 1.4639 1.4581 1.464 1.5006 1.5005 1.4884 1.4816 1.5006 1.4943 1.084 1.085 1.0843 1.0972 1.0987 1.395 1.3949 1.3949 1.0869 1.3948 1.087 1.5277 1.0954 1.0983 1.0939 1.0963 1.0964 1.3948 1.0861 1.3948 1.0861 1.5291 1.0977 1.0953 1.5138 1.0958 1.0956 1.086 1.5203 1.0962 1.0963 1.0951 1.095 1.0934 1.0945 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 9 7 7 12 5 5 6 6 8 4 4 6 6 7 4 4 5 5 23 3 3 3 5 5 25 4 4 10 1 1 2 8 8 14 8 8 15 3 3 3 16 16 29 3 3 3 31 31 32 10 10 18 11 11 18 12 12 12 19 19 34 1 1 1 20 20 38 14 14 15 16 16 16 21 21 41 17 17 17 43 43 44 19 19 19 46 46 47 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 12 13 13 8 9 8 9 9 7 22 7 22 22 23 24 23 24 24 5 25 26 25 26 26 10 11 11 2 4 4 14 27 27 15 28 28 16 29 30 29 30 30 31 32 33 32 33 33 18 36 36 18 37 37 19 34 35 34 35 35 20 38 39 38 39 39 15 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.4031 110.6208 110.2878 110.6091 119.5911 116.6992 117.8961 116.945 114.8569 121.2752 119.0431 118.8998 114.4465 113.0033 119.7117 119.7041 116.9043 118.2652 112.6576 111.3229 110.292 110.7611 109.8818 109.3112 105.0864 119.9988 120.0057 119.9955 126.9603 111.4643 121.5754 119.9932 120.8538 119.152 120.0055 120.8211 119.1732 110.3246 111.8247 111.3845 106.5761 110.6579 105.8929 112.0291 112.1863 110.3016 108.4396 105.5812 108.0111 120.0017 120.0074 119.9909 119.9979 119.9961 120.006 111.1877 109.6004 111.3012 109.4754 108.172 106.9951 109.0136 109.4227 109.4557 109.7541 109.7791 109.4011 120.0063 120.0008 119.993 111.5147 109.8647 109.9084 109.2034 109.0133 107.233 110.5477 110.587 110.9754 106.8603 108.8763 108.8811 111.0051 110.2558 111.0118 108.0811 108.3131 108.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 17 17 9 9 9 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 8 8 9 9 8 8 9 9 5 5 6 6 9 9 5 5 6 6 8 8 7 7 22 22 4 4 4 6 6 6 22 22 22 4 4 11 11 4 4 10 10 8 8 27 27 8 8 28 28 3 3 3 29 29 29 30 30 30 10 10 36 36 11 11 37 37 12 12 12 34 34 34 35 35 35 1 1 1 38 38 38 39 39 39 16 16 16 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 9 9 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 2 4 20 38 39 5 25 26 5 25 26 16 29 30 16 29 30 31 32 33 31 32 33 7 22 7 22 23 24 23 24 10 11 10 11 10 11 1 2 1 2 1 2 23 24 23 24 3 25 26 3 25 26 3 25 26 14 27 14 27 15 28 15 28 18 36 18 36 18 37 18 37 19 34 35 19 34 35 19 34 35 15 40 15 40 14 40 14 40 21 41 42 21 41 42 21 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 0.0069 179.9761 179.9943 59.957 -59.9181 -77.3145 160.4393 44.5307 159.9976 37.7514 -78.1571 158.8994 40.4714 -77.7976 -78.6001 162.9719 44.7029 -176.0787 61.6786 -58.7796 61.2266 -61.0161 178.5257 145.3466 -4.0021 -0.4144 -149.7631 4.0562 -142.6834 147.439 0.6994 123.7388 -56.361 54.2248 -125.875 -89.9014 89.9988 87.3947 -92.6341 155.5442 -24.4847 -59.9751 119.996 -138.1147 1.6396 -0.2739 139.4804 -88.3853 34.0976 148.9318 -158.9366 -36.4536 78.3806 62.654 -174.863 -60.0288 179.8937 0.2625 -0.0065 -179.6376 -179.8873 -0.0145 0.0129 179.8857 -0.0038 -179.8966 179.6336 -0.2592 -0.009 179.9537 -179.8838 0.0788 179.1351 -59.6937 58.4615 -59.2711 61.9002 -179.9446 55.4104 176.5816 -65.2632 0.0078 -179.9641 179.9006 -0.0713 -0.0014 179.9705 -179.964 0.0079 178.5522 -60.226 57.5406 57.3078 178.5295 -63.7038 -58.9481 62.2737 -179.9597 -59.0819 59.0608 -179.9943 60.7506 178.8933 -60.1618 -178.9698 -60.8271 60.1178 -60.2327 -179.9729 60.3 178.1613 58.4212 -61.3059 61.2997 -58.4405 -178.1676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 288 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14553 LenP2D= 45248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00234 0.00332 0.00391 0.00428 0.00494 0.00584 0.00637 0.00830 0.00879 0.00953 0.01677 0.02119 0.02147 0.02156 0.02157 0.02157 0.02158 0.02161 0.02166 0.02196 0.02235 0.02444 0.02467 0.02680 0.03358 0.03569 0.03583 0.03980 0.04198 0.04276 0.04579 0.04834 0.04858 0.05062 0.05188 0.05538 0.05546 0.05597 0.05630 0.05715 0.05809 0.05866 0.07095 0.07510 0.08260 0.08400 0.09424 0.09552 0.09615 0.10121 0.11249 0.12153 0.12246 0.12591 0.12965 0.13083 0.13584 0.15304 0.15922 0.15974 0.15995 0.16000 0.16000 0.16000 0.16003 0.16004 0.16013 0.16032 0.16042 0.16066 0.16117 0.16429 0.18097 0.18304 0.19351 0.20286 0.21617 0.21807 0.21993 0.22014 0.22034 0.22785 0.22832 0.23516 0.24809 0.24935 0.25378 0.25767 0.26292 0.29476 0.29816 0.29952 0.30471 0.30756 0.31613 0.32870 0.33454 0.33812 0.33917 0.34001 0.34064 0.34079 0.34092 0.34114 0.34147 0.34161 0.34213 0.34238 0.34269 0.34276 0.34284 0.34300 0.34326 0.34395 0.34446 0.34979 0.35160 0.35213 0.35253 0.35271 0.35280 0.35322 0.35449 0.35493 0.35799 0.36313 0.36563 0.37367 0.39241 0.42191 0.42467 0.46363 0.46480 0.46551 0.47735 0.51824 0.92599 RFO step: Lambda=-1.71192660D-09. 1 2 0.00032548 0.00000004 0.00000002 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 R48 R49 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 A84 A85 A86 A87 A88 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 D111 D112 D113 D114 D115 D116 2.62768 2.82308 2.38043 2.81190 2.80562 2.79467 2.95483 2.92366 2.85363 2.84567 2.87862 2.87864 2.07278 2.06724 2.06810 2.08459 2.11833 2.67688 2.67934 2.67134 2.07240 2.66700 2.07176 2.91661 2.09089 2.12197 2.08480 2.11697 2.08619 2.67156 2.07130 2.67466 2.07148 2.92222 2.09436 2.09404 2.88244 2.08894 2.08852 2.07119 2.91749 2.09647 2.09682 2.08504 2.08497 2.08919 2.09072 2.08917 2.09092 2.02001 1.97258 1.94505 1.97211 2.05373 2.01170 2.08512 2.00335 2.05439 2.12157 1.95238 2.12019 2.00351 2.01687 2.04523 2.02112 2.06844 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-0.00003 0.00009 0.00007 0.00007 0.00006 0.00004 0.00004 0.00008 0.00008 0.00008 0.00011 0.00011 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00008 0.00008 0.00009 0.00008 0.00008 0.00007 -0.00006 -0.00004 -0.00006 -0.00003 -0.00006 -0.00003 0.00005 0.00002 0.00001 -0.00001 -0.00023 -0.00021 -0.00022 -0.00026 -0.00024 -0.00025 -0.00022 -0.00020 -0.00021 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 2.62766 2.82311 2.38043 2.81192 2.80562 2.79468 2.95482 2.92364 2.85364 2.84568 2.87861 2.87863 2.07278 2.06725 2.06811 2.08459 2.11833 2.67688 2.67933 2.67134 2.07240 2.66701 2.07176 2.91661 2.09089 2.12198 2.08480 2.11697 2.08619 2.67156 2.07130 2.67466 2.07148 2.92223 2.09436 2.09404 2.88244 2.08893 2.08852 2.07119 2.91750 2.09647 2.09682 2.08504 2.08497 2.08919 2.09072 2.08917 2.09092 2.02002 1.97258 1.94506 1.97207 2.05372 2.01170 2.08510 2.00336 2.05440 2.12162 1.95237 2.12022 2.00349 2.01685 2.04524 2.02114 2.06844 2.04792 2.02039 1.97209 1.87611 1.95268 1.90195 1.88541 1.87265 2.10714 2.10116 2.07482 2.13899 1.95855 2.18563 2.10596 2.08242 2.09481 2.10547 2.07673 2.10090 1.98244 1.88399 1.94231 1.88404 1.90730 1.85858 1.92455 1.97608 1.90503 1.88204 1.88307 1.89059 2.09586 2.09285 2.09447 2.09701 2.09339 2.09278 1.96068 1.89231 1.92922 1.92018 1.89843 1.86043 1.86003 1.88689 1.89351 1.96660 1.96665 1.88738 2.08724 2.09791 2.09804 1.96793 1.90890 1.90730 1.91130 1.91051 1.85445 1.93382 1.93499 1.91738 1.88962 1.89345 1.89350 1.93656 1.94624 1.93749 1.88211 1.87746 1.88120 0.04742 -3.09866 -3.13263 1.03226 -1.01063 -1.24373 2.94038 0.88881 2.79629 0.69721 -1.35436 2.81491 0.72649 -1.30700 -1.23917 2.95559 0.92211 -3.03015 1.14279 -0.96448 1.00960 -1.10065 3.07528 2.44245 -0.04239 -0.10379 -2.58863 -0.05243 -2.53561 2.53271 0.04953 2.06658 -1.08685 0.88419 -2.26924 -1.68501 1.44475 2.29222 -0.85400 -2.84920 0.28776 -0.25378 2.88319 -2.47824 0.08542 0.08989 2.65355 -1.19392 0.89032 2.91948 -2.45054 -0.36630 1.66286 1.26858 -2.93036 -0.90120 3.13218 -0.00821 0.00224 -3.13814 -3.13250 -0.00493 -0.00253 3.12505 -0.00075 -3.14136 3.13963 -0.00098 0.00132 3.13962 -3.12606 0.01224 -3.04827 -0.92247 1.11087 -0.95989 1.16592 -3.08393 1.05472 -3.10266 -1.06933 -0.00050 3.13979 3.14011 -0.00279 0.00022 -3.14007 -3.13809 0.00481 -3.13863 -1.00764 1.01572 1.03470 -3.11750 -1.09413 -0.99713 1.13386 -3.12596 -1.04475 1.05385 -3.13664 1.02197 3.12058 -1.06991 -3.11960 -1.02099 1.07170 -1.03792 -3.13638 1.04886 3.11563 1.01716 -1.08078 1.08910 -1.00937 -3.10731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001642 0.000325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.381010e-09 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 9 17 9 7 12 13 5 6 8 9 6 7 22 23 24 25 26 10 11 14 27 15 28 16 29 30 31 32 33 18 36 18 37 19 34 35 20 38 39 40 21 41 42 43 44 45 46 47 48 1.3905 1.4939 1.2597 1.488 1.4847 1.4789 1.5636 1.5471 1.5101 1.5059 1.5233 1.5233 1.0969 1.0939 1.0944 1.1031 1.121 1.4165 1.4178 1.4136 1.0967 1.4113 1.0963 1.5434 1.1065 1.1229 1.1032 1.1203 1.104 1.4137 1.0961 1.4154 1.0962 1.5464 1.1083 1.1081 1.5253 1.1054 1.1052 1.096 1.5439 1.1094 1.1096 1.1034 1.1033 1.1056 1.1064 1.1055 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 9 7 7 12 5 5 6 6 8 4 4 6 6 7 4 4 5 5 23 3 3 3 5 5 25 4 4 10 1 1 2 8 8 14 8 8 15 3 3 3 16 16 29 3 3 3 31 31 32 10 10 18 11 11 18 12 12 12 19 19 34 1 1 1 20 20 38 14 14 15 16 16 16 21 21 41 17 17 17 43 43 44 19 19 19 46 46 47 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 12 13 13 8 9 8 9 9 7 22 7 22 22 23 24 23 24 24 5 25 26 25 26 26 10 11 11 2 4 4 14 27 27 15 28 28 16 29 30 29 30 30 31 32 33 32 33 33 18 36 36 18 37 37 19 34 35 34 35 35 20 38 39 38 39 39 15 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 115.7382 113.0207 111.4431 112.9936 117.6698 115.262 119.4685 114.7836 117.7079 121.557 111.8634 121.4781 114.7927 115.5583 117.1833 115.8014 118.5127 117.3352 115.7617 112.9925 107.4923 111.8804 108.9737 108.026 107.2955 120.7309 120.3872 118.8785 122.5545 112.217 125.2279 120.6625 119.3138 120.0237 120.6348 118.9874 120.3729 113.586 107.9436 111.2871 107.947 109.2804 106.4887 110.2685 113.2211 109.15 107.8326 107.8919 108.3225 120.0841 119.9114 120.0044 120.1496 119.9429 119.9072 112.3383 108.4219 110.5358 110.0188 108.7724 106.5942 106.5723 108.1105 108.4909 112.6776 112.6809 108.1382 119.5903 120.2012 120.2084 112.7545 109.3718 109.2799 109.5095 109.4641 106.2517 110.8004 110.8666 109.8576 108.2672 108.4866 108.4897 110.9565 111.5115 111.0105 107.8371 107.5705 107.7848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 17 17 9 9 9 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 8 8 9 9 8 8 9 9 5 5 6 6 9 9 5 5 6 6 8 8 7 7 22 22 4 4 4 6 6 6 22 22 22 4 4 11 11 4 4 10 10 8 8 27 27 8 8 28 28 3 3 3 29 29 29 30 30 30 10 10 36 36 11 11 37 37 12 12 12 34 34 34 35 35 35 1 1 1 38 38 38 39 39 39 16 16 16 41 41 41 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 9 9 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 2 4 20 38 39 5 25 26 5 25 26 16 29 30 16 29 30 31 32 33 31 32 33 7 22 7 22 23 24 23 24 10 11 10 11 10 11 1 2 1 2 1 2 23 24 23 24 3 25 26 3 25 26 3 25 26 14 27 14 27 15 28 15 28 18 36 18 36 18 37 18 37 19 34 35 19 34 35 19 34 35 15 40 15 40 14 40 14 40 21 41 42 21 41 42 21 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 2.7199 -177.5383 -179.4656 59.1653 -57.8829 -71.2559 168.4763 50.9293 160.2175 39.9497 -77.5973 161.2772 41.6207 -74.8893 -71.0032 169.3403 52.8303 -173.6191 65.4726 -55.2647 57.8398 -63.0685 176.1942 139.9424 -2.4285 -5.9463 -148.3172 -3.004 -145.281 145.1128 2.8358 118.4015 -62.2764 50.6553 -130.0226 -96.5484 82.7737 131.338 -48.9285 -163.2441 16.4895 -14.5372 165.1963 -141.9956 4.8927 5.1499 152.0382 -68.3933 51.0239 167.2868 -140.391 -20.9738 95.2892 72.697 -167.8859 -51.6229 179.46 -0.4705 0.1278 -179.8027 -179.4787 -0.2814 -0.1442 179.0531 -0.0426 -179.9861 179.8874 -0.0561 0.0754 179.8869 -179.1107 0.7008 -174.6537 -52.8535 63.6475 -54.9991 66.8011 -176.6979 60.4286 -177.7712 -61.2701 -0.0283 179.8967 179.9152 -0.1598 0.012 -179.913 -179.7996 0.2754 -179.8276 -57.7306 58.1992 59.2864 -178.6166 -62.6868 -57.1286 64.9684 -179.1018 -59.8581 60.3833 -179.7145 58.5563 178.7976 -61.3002 -178.7396 -58.4982 61.404 -59.4647 -179.6979 60.0984 178.5159 58.2827 -61.9209 62.4046 -57.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:21,20,13,19,17,16,18,14,15,10,11,12,6,7,8,5,9,4,3,2,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,17.3,20.1/rA:48OO1NCCCCC3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s3;s10;s11;s12;s1;s14s15;s16;s17;s19;s5;s6;s6;s7;s7;s10;s11;s12;s12;s13;s13;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312635 0.000000 3.360123 4.268315 0.000000 2.350157 2.363740 3.358225 0.000000 3.207825 3.290691 2.442714 1.500601 0.000000 3.681222 2.861503 3.808083 1.500531 1.500560 0.000000 3.397749 3.488210 1.463938 2.610145 1.494277 2.579112 0.000000 2.916135 3.444453 4.349871 1.488393 2.583203 2.560618 3.885070 0.000000 1.360989 1.222676 3.495122 1.481623 2.538685 2.541975 2.942441 2.502895 0.000000 3.940308 3.950071 5.678181 2.497535 3.671535 3.112100 5.037658 1.395026 3.339170 0.000000 3.199276 4.468739 4.328544 2.497529 3.159547 3.665534 4.306209 1.394918 3.340010 2.416107 0.000000 4.566728 5.576754 1.458101 4.225897 3.052892 4.518622 2.402640 4.953998 4.717567 6.283354 4.673799 0.000000 3.927254 4.714656 1.464014 4.472925 3.706808 4.883814 2.402648 5.583516 4.193616 6.881402 5.606601 2.402534 0.000000 4.927211 5.238889 6.736010 3.779073 4.857554 4.437625 6.253768 2.416079 4.574414 1.394918 2.789705 7.191520 7.986614 0.000000 4.357321 5.640152 5.645235 3.779042 4.483139 4.841818 5.681111 2.416042 4.574950 2.789857 1.394810 5.838041 6.918546 2.415966 0.000000 4.947862 6.457761 2.450985 5.082839 4.190092 5.690334 3.723382 5.512376 5.464077 6.883136 4.861595 1.527696 3.069900 7.590363 5.820005 0.000000 1.431210 2.728444 4.211352 3.670669 4.489493 4.866586 4.374422 4.255224 2.360477 5.109115 4.517511 5.523318 4.315560 6.033013 5.540861 5.785492 0.000000 5.099655 5.962270 6.722086 4.278130 5.186940 5.154682 6.523586 2.789738 5.080770 2.416014 2.415844 7.001323 8.002568 1.394832 1.394797 7.131672 6.220523 0.000000 6.387571 7.848101 3.806908 6.257324 5.241867 6.712971 4.899539 6.536550 6.837116 7.841455 5.769976 2.522051 4.406227 8.415003 6.528280 1.529141 7.286727 7.834368 0.000000 2.398293 4.217113 4.684460 4.736981 5.428897 6.061660 5.256722 5.058625 3.656547 5.995551 4.913045 5.809017 4.670589 6.696878 5.747946 5.671763 1.513839 6.587340 7.120296 0.000000 7.119518 8.855944 4.971749 7.298775 6.472522 7.946314 6.195562 7.391037 7.782207 8.680702 6.414733 3.875734 5.433145 9.088358 6.956636 2.520902 7.899056 8.313759 1.520348 7.449735 0.000000 3.956946 4.323618 2.758404 2.237474 1.084016 2.184745 2.161934 2.784566 3.473845 3.858044 3.029032 2.825833 4.169701 4.840986 4.210260 3.875808 5.309644 4.985547 4.672770 6.071612 5.917229 0.000000 4.573626 3.788618 4.638020 2.245605 2.214138 1.085017 3.449109 2.761132 3.474613 2.963506 3.854900 5.109061 5.814577 4.144582 4.822381 6.260217 5.816382 4.941001 7.109552 6.969346 8.347243 2.440225 0.000000 4.010028 2.592255 4.138639 2.244974 2.229022 1.084344 2.759088 3.473341 2.735625 3.895075 4.638072 5.007999 4.952127 5.265578 5.836585 6.283649 4.967277 6.096907 7.369178 6.299893 8.652408 3.063266 1.805414 0.000000 3.170569 2.782364 2.112126 2.742549 2.133510 2.707673 1.097205 4.181957 2.573472 5.217137 4.803131 3.335889 2.498459 6.521293 6.195022 4.551805 3.887506 6.935841 5.834245 4.957038 7.067538 3.059401 3.725615 2.511621 0.000000 4.489272 4.315885 2.119089 3.456894 2.127406 2.987154 1.098699 4.700122 3.930048 5.759949 5.146498 2.553658 2.817177 6.975384 6.478077 4.054274 5.425291 7.283492 4.992201 6.311227 6.413590 2.498212 3.667698 3.021899 1.743135 0.000000 4.297941 3.685956 6.064819 2.720018 3.904059 2.939373 5.203376 2.163980 3.411094 1.086939 3.406799 6.782089 7.182043 2.145784 3.876697 7.552924 5.348558 3.395222 8.559632 6.432191 9.501508 4.256592 2.728373 3.484203 5.220421 5.845102 0.000000 3.006371 4.625299 3.557689 2.719511 2.997317 3.914843 3.854725 2.163605 3.413657 3.406682 1.087018 3.806140 4.811443 3.876640 2.145981 3.825832 4.296600 3.395300 4.784977 4.507290 5.401815 2.811549 4.275473 4.842534 4.454074 4.711492 4.314529 0.000000 4.782621 5.667756 2.124517 3.941120 2.680400 4.093094 2.541706 4.495068 4.760750 5.744771 4.215188 1.095410 3.353233 6.584733 5.303323 2.118634 5.934159 6.396861 2.707612 6.322580 4.107032 2.099843 4.480637 4.737694 3.618883 2.598124 6.268757 3.474318 0.000000 5.452321 6.212584 2.121330 5.037871 3.726561 5.083118 2.822634 5.894154 5.495967 7.180259 5.716503 1.098262 2.562576 8.142784 6.886811 2.173442 6.313012 8.015007 2.741431 6.641063 4.171803 3.521436 5.649128 5.422301 3.669039 2.562661 7.590382 4.886832 1.750711 0.000000 4.337028 5.501347 2.131015 5.212342 4.532313 5.801032 3.371251 6.154522 4.885386 7.501471 5.957273 2.694239 1.093873 8.501304 7.175612 2.787173 4.578238 8.359408 4.091743 4.573635 4.873099 4.872131 6.710064 5.957966 3.538713 3.808424 7.910122 5.045514 3.753226 2.876464 0.000000 4.879441 5.314859 2.134822 5.120808 4.149821 5.240198 2.698985 6.327050 4.942607 7.581845 6.441474 2.696025 1.096328 8.740369 7.771887 3.572576 5.264847 8.823359 4.668561 5.710714 5.811545 4.562052 6.119878 5.179567 2.782439 2.678989 7.797965 5.678172 3.611871 2.391336 1.776836 0.000000 3.471959 4.057819 2.111686 4.353741 3.893368 4.834803 2.647843 5.548489 3.731055 6.763673 5.733867 3.359217 1.096381 7.924416 7.065823 4.003574 3.581510 8.055073 5.419389 4.084070 6.370185 4.586066 5.859977 4.749674 2.282778 3.229267 6.966546 5.055067 4.201619 3.606001 1.744387 1.774064 0.000000 4.402639 6.158775 2.698749 4.669501 4.052943 5.508307 3.902848 4.857609 5.057776 6.215250 4.026820 2.159574 3.527167 6.802756 4.885153 1.097660 5.299055 6.236583 2.159246 5.085012 2.739696 3.733480 6.051904 6.213026 4.695125 4.459466 6.982294 2.952988 2.454784 3.075809 3.261405 4.254652 4.267014 0.000000 5.117598 6.693951 2.714067 5.659751 4.856192 6.334265 4.139416 6.197420 5.776973 7.590083 5.581557 2.179312 2.787540 8.339765 6.564849 1.095347 5.703291 7.892724 2.140745 5.428100 2.731636 4.729962 7.021275 6.810031 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1.543871 7.593766 0.000000 4.322461 4.140265 2.948567 2.219331 1.096868 2.219204 2.228302 2.692805 3.476666 3.734100 3.002924 3.009515 4.356569 4.726285 4.169536 4.197934 5.655438 4.908992 4.876535 6.603748 6.243200 0.000000 4.549260 3.945201 4.744364 2.266426 2.260101 1.093937 3.556779 2.811223 3.488713 2.956891 3.995127 5.323364 5.915474 4.189537 4.976379 6.502030 5.855538 5.060432 7.327324 6.931471 8.619634 2.507231 0.000000 4.021914 2.548592 4.110865 2.250607 2.247038 1.094394 2.841775 3.532906 2.682659 3.996805 4.721524 5.139457 4.920163 5.395582 5.951219 6.356221 5.003936 6.236500 7.484011 6.339304 8.757350 3.134650 1.853395 0.000000 3.988856 2.354563 2.101845 2.899408 2.151755 2.722785 1.103116 4.342716 2.779862 5.411323 4.960449 3.398854 2.520288 6.726733 6.366711 4.627777 4.662833 7.137358 5.930888 6.047276 7.191077 3.103692 3.742168 2.477575 0.000000 5.196514 4.021355 2.171162 3.593127 2.152648 3.191371 1.120974 4.748845 4.083565 5.859914 5.118509 2.709134 2.889049 7.041310 6.434044 4.224933 6.095887 7.291862 5.192610 7.330647 6.641047 2.509449 3.893832 3.341382 1.791287 0.000000 3.923928 4.438208 6.022516 2.746488 3.908162 2.963963 5.291213 2.174952 3.585014 1.096669 3.433711 6.597465 7.222021 2.179992 3.917913 7.330942 5.202389 3.443156 8.135197 5.843938 9.116162 4.110915 2.610032 3.564288 5.402538 5.990020 0.000000 3.166562 4.496206 3.453749 2.734686 3.093068 4.021867 3.854105 2.172283 3.368077 3.430892 1.096327 3.300161 4.770752 3.918561 2.181380 3.366839 4.421672 3.445486 3.995269 4.757070 4.801725 2.857568 4.431166 4.887396 4.563676 4.627506 4.334249 0.000000 4.823810 4.949273 2.107288 3.640227 2.656051 4.159057 2.573722 4.003382 4.342608 5.316577 3.556035 1.106451 3.399050 6.088381 4.626176 2.158411 5.888661 5.802920 2.745512 6.644425 4.192877 2.209101 4.678829 4.867023 3.635017 2.763666 5.934882 2.736633 0.000000 5.891186 5.559006 2.162322 4.927177 3.746351 5.228287 2.888772 5.606083 5.310735 6.945221 5.258244 1.122901 2.707009 7.818980 6.362985 2.188037 6.669913 7.570484 2.816468 7.531899 4.248942 3.580284 5.881206 5.663520 3.776121 2.682956 7.451930 4.355210 1.786172 0.000000 4.884641 4.473276 2.129457 5.116480 4.597023 5.786475 3.409167 6.052274 4.596955 7.423914 5.851714 2.718771 1.103230 8.428525 7.078327 2.785647 4.975760 8.282280 4.209177 5.846847 4.973751 5.066911 6.773282 5.854877 3.545265 3.888215 7.831384 4.917155 3.756182 3.010855 0.000000 5.704171 4.648003 2.179097 5.235946 4.282608 5.416273 2.805042 6.390928 4.983050 7.702409 6.430026 2.811733 1.120254 8.835904 7.747615 3.630077 6.014145 8.859695 4.847895 7.135442 5.950677 4.755850 6.350102 5.358012 2.898882 2.801904 7.957843 5.597368 3.746776 2.577387 1.796954 0.000000 4.350827 3.161713 2.115880 4.398424 3.945143 4.784755 2.654818 5.651377 3.695459 6.889314 5.879527 3.414813 1.103963 8.086768 7.242070 4.071441 4.421853 8.243774 5.556176 5.653483 6.516521 4.729905 5.847228 4.567903 2.249144 3.244490 7.056435 5.176788 4.211057 3.739831 1.784432 1.803127 0.000000 4.275756 5.162538 2.723546 4.454824 4.243714 5.586058 3.998533 4.593539 4.483607 5.963893 3.736861 2.165985 3.452203 6.549328 4.608341 1.108287 4.900966 5.979978 2.189283 5.220729 2.821704 4.181455 6.291885 6.176269 4.696701 4.627158 6.739268 2.647847 2.516932 3.095792 3.076839 4.213224 4.187969 0.000000 5.511376 5.837009 2.838354 5.609530 5.050098 6.480908 4.277341 6.072122 5.497738 7.482143 5.389384 2.193155 2.870109 8.197232 6.339449 1.108120 5.886076 7.703321 2.173037 6.362758 2.785117 5.071427 7.280030 6.894094 4.891916 4.639714 8.148356 4.302303 3.087492 2.538938 2.200901 3.302973 3.817197 1.776994 0.000000 5.408727 6.634157 7.718800 4.721112 5.805769 5.233953 7.258904 3.449498 5.573073 2.178302 3.918404 7.942729 9.035786 1.096085 3.439746 8.358055 6.634227 2.179405 8.826000 6.741808 9.558608 5.638485 4.736977 6.001321 7.584364 7.932616 2.508916 5.014619 7.130428 8.855807 9.465680 9.828455 9.034559 7.643454 9.289717 0.000000 4.892856 6.678448 5.932423 4.716378 5.289844 5.899888 6.286785 3.448999 5.440770 3.917421 2.176651 5.509887 7.225802 3.438914 1.096180 5.228970 6.048469 2.179916 5.246124 5.832262 5.580886 4.796812 5.939839 6.873756 7.012156 6.957859 5.014084 2.512821 4.797131 6.461080 7.238832 8.034121 7.657055 4.464576 6.189255 4.346619 0.000000 2.116695 2.695168 4.089755 4.079897 4.878265 5.215837 4.633406 4.768149 2.698891 5.710981 4.973941 5.206476 4.116342 6.663682 6.041170 5.209129 1.105418 6.811650 6.647801 2.201976 7.138465 5.681154 6.180262 5.146382 4.270755 5.709574 5.947502 4.609705 5.609304 6.113431 4.065370 5.189795 3.563718 4.502917 5.195781 7.503486 6.499859 0.000000 2.121444 2.648757 5.278691 4.106779 5.275489 5.094375 5.388200 4.689269 2.695473 5.221355 5.261559 6.466641 5.504721 6.175987 6.208631 6.670351 1.105199 6.621075 8.055784 2.201849 8.622015 6.144944 5.921782 4.899999 4.879657 6.474512 5.209993 5.267468 6.652853 7.401113 5.675474 6.519929 4.818333 5.910352 6.819205 6.816084 6.868806 1.789993 0.000000 5.797253 7.521760 7.689100 5.450749 6.334961 6.362879 7.651269 3.940710 6.286886 3.443741 3.443492 7.520712 9.042907 2.181467 2.183022 7.530213 6.990934 1.096024 7.654464 6.743234 8.086993 5.907569 6.061583 7.306691 8.223117 8.323348 4.349861 4.352545 6.691973 8.461251 9.232095 9.864808 9.282207 6.762071 8.503769 2.513190 2.513390 7.736163 7.522807 0.000000 7.150790 7.522219 4.204594 6.570569 5.689429 7.205723 5.222911 6.744501 6.998063 8.055765 5.871708 2.791558 4.699139 8.559496 6.540221 2.181776 7.888522 7.888967 1.109405 8.319328 2.181358 5.223737 7.721803 7.844027 6.156612 5.174525 8.819249 4.876247 3.056892 2.578427 4.424547 4.735259 5.778101 3.101631 2.534598 9.624657 6.200913 7.386627 8.825857 8.543656 0.000000 6.262023 7.035568 4.151779 5.644427 5.021373 6.446921 5.029451 5.474054 6.255117 6.691997 4.419065 2.793897 5.093921 7.014830 4.888441 2.180721 7.192572 6.227717 1.109588 7.483342 2.180908 4.400743 6.833579 7.255409 6.033348 5.198993 7.562510 3.516870 2.511058 3.153194 4.928592 5.430407 6.048646 2.536599 3.089515 8.065037 4.479116 6.925122 8.156527 6.818365 1.775096 0.000000 2.668640 4.658636 5.392588 4.892109 5.946457 6.371054 6.136718 4.779727 3.989240 5.550789 4.459847 5.983950 5.803255 5.988744 4.991625 5.486280 2.176990 5.740000 6.558727 1.103355 6.636427 6.405561 7.100433 6.665360 6.146132 7.221344 6.113275 4.224972 6.151221 7.049582 5.494980 6.920626 5.631179 4.452812 5.665347 6.808020 5.184349 2.549070 3.114138 6.416726 7.541366 6.674762 0.000000 2.674008 4.633246 6.342171 4.916234 6.277736 6.273772 6.725706 4.702894 3.988472 5.047916 4.779837 7.107796 6.858249 5.443064 5.194336 6.888731 2.177796 5.514222 7.982162 1.103318 8.210539 6.821515 6.878573 6.478769 6.584730 7.840977 5.400927 4.935137 7.116237 8.191561 6.773009 7.966860 6.498293 5.872028 7.182901 6.044325 5.640882 3.114878 2.549635 6.159413 8.955502 7.945056 1.788255 0.000000 3.394680 4.865222 6.390345 5.798458 6.936804 7.111907 6.998758 5.930463 4.576129 6.527740 5.934811 7.253676 6.521432 7.078327 6.533673 6.891678 2.166673 7.083914 8.107734 1.105551 8.209045 7.592361 7.899911 7.153665 6.731886 8.105124 6.844225 5.792108 7.529512 8.258384 6.252120 7.618007 6.067079 5.950473 6.904373 7.755541 6.852705 2.553049 2.553640 7.765727 9.021711 8.313336 1.792540 1.792544 0.000000 6.490856 7.736470 5.249663 6.804879 6.620666 7.968814 6.501279 6.537797 6.955158 7.745891 5.310278 4.271577 5.804897 7.925189 5.562824 2.836146 7.007657 6.949455 2.197588 6.856030 1.106362 6.278226 8.511841 8.680878 7.287582 6.951890 8.693281 4.368177 4.429131 4.816562 5.182490 6.365683 6.637326 2.633523 3.140765 8.975805 4.891123 6.685219 8.094765 7.399281 3.107648 2.548222 5.843496 7.414112 7.470445 0.000000 7.963907 8.956344 6.037168 7.881056 7.396353 8.835288 7.199690 7.654956 8.225986 8.856479 6.446003 4.764874 6.557512 9.018000 6.660635 3.537499 8.587987 8.018646 2.203972 8.568400 1.105541 6.883142 9.294201 9.581882 8.098834 7.391028 9.796264 5.520686 4.870027 4.939662 6.004577 6.849604 7.538455 3.835200 3.804510 10.054572 5.949579 8.207663 9.648797 8.414477 2.530174 2.526701 7.585710 9.124973 9.204221 1.787616 0.000000 7.362745 8.190332 5.297188 7.599548 7.147426 8.601824 6.657574 7.642721 7.639760 8.960280 6.578329 4.273997 5.466107 9.330159 7.068234 2.841979 7.731197 8.480178 2.198353 7.771587 1.106468 6.886294 9.247512 9.185970 7.395908 6.937324 9.815841 5.531187 4.764374 4.462375 4.710035 5.786153 6.397133 3.189923 2.600261 10.409781 6.514174 7.172342 8.779563 9.023792 2.546508 3.107870 6.828410 8.500024 8.262987 1.785328 1.787108 0.000000 0.3053356 0.2180180 0.1859136 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= 259 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 14618 LenP2D= 45308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 259 259 259 260 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.558944355408 -905.649948603200 -0.091004247792 -905.901633899549 -0.251685296349 -904.522468955511 1.379164944038 -905.864058857644 -1.341589902133 -906.031973822145 -0.167914964501 -906.032394100551 -0.000420278406 -906.032890904612 -0.000496804061 -906.032938207600 -0.000047302988 -906.033155248234 -0.000217040634 -906.033154509333 0.000000738901 -906.033155936036 -0.000001426703 -906.033155988684 -0.000000052648 -906.033156091354 -0.000000102670 -906.033156094429 -0.000000003075 -906.033156094617 -0.000000000188 -906.033156094627 -0.000000000010 -906.033156095 17 9.029302908401e+02 -5.614121548280e+03 2.052868987602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353800. IVT= 231430 IEndB= 231430 NGot= 4160749568 MDV= 3548700449 LenX= 3548700449 LenY= 3548630312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85698464e-01 -2.54490423e-01 -2.45221812e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003765896 -0.016648224 -0.001448159 -0.014856483 0.051965583 0.003005215 -0.002179683 0.007844814 -0.002094065 -0.009226573 -0.014685076 -0.005680775 0.019456269 -0.004526518 0.014739391 -0.008982283 0.006792807 0.024037098 -0.003875080 0.005494392 -0.001860535 0.008263863 0.005742149 0.002322944 0.003976413 -0.033770980 0.009543620 -0.009876289 0.003375336 0.003676973 0.008903971 -0.005498200 -0.006840550 0.000618758 -0.011052868 -0.015522834 -0.003539827 0.004688212 -0.010832430 -0.010548404 -0.001248718 0.002071344 0.005767152 -0.006097562 -0.006062272 0.005924936 -0.005742760 0.006241557 0.001808213 0.019916035 -0.022323272 -0.007207525 -0.010754191 -0.005328516 -0.000703696 0.000817847 -0.003430844 0.003062750 -0.008815340 -0.000062645 0.004077162 -0.004979786 -0.000164921 -0.000706450 -0.010167911 -0.005650964 -0.006032748 -0.004853917 0.000085581 -0.001438878 0.008100564 -0.000975853 -0.001903165 0.005287720 -0.003629350 0.005525177 -0.000040224 0.013515707 -0.000505384 0.005205536 0.004432025 0.005570326 0.004136021 0.000363323 -0.007413666 -0.001428003 0.003439453 0.011733852 0.003991177 0.008276208 0.004648753 -0.003995585 -0.003458871 0.009436862 0.005600859 0.010284652 -0.005015403 0.003972865 0.000026632 -0.005594472 -0.000077248 -0.002416882 0.002805214 0.005927052 -0.004255105 -0.006540166 -0.001008700 0.001502548 0.003204835 -0.004548028 -0.004023252 0.000113323 0.006894029 0.004767675 -0.006346156 0.005035136 0.002088835 -0.003487328 -0.005580787 -0.002527940 0.005143910 0.002595924 0.005928933 -0.003944602 -0.004394118 0.005890111 0.006389483 -0.000593010 0.000587940 -0.003890271 -0.003570151 -0.003739892 -0.000425174 0.005675978 -0.003725031 -0.004794537 -0.002583076 -0.004990621 0.005036857 -0.006357394 -0.000812196 0.003800267 0.003958336 -0.004969990 0.051965583 0.008645075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.060627989046 -906.060631413374 -0.000003424328 -906.060631411580 0.000000001794 -906.060631419450 -0.000000007869 -906.060631420173 -0.000000000724 -906.060631420379 -0.000000000206 -906.060631420376 0.000000000004 -906.060631420 7 9.013683454044e+02 -5.585571048608e+03 2.039762402130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353800. IVT= 231430 IEndB= 231430 NGot= 4160749568 MDV= 3548700449 LenX= 3548700449 LenY= 3548630312 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -18.792949 -18.745354 -13.982718 -10.017911 -9.947683 -9.928780 -9.915305 -9.913423 -9.911952 -9.911464 -9.904647 -9.902157 -9.901929 -9.901860 -9.901404 -9.899876 -9.897934 -9.890176 -9.888550 -9.885119 -9.880267 -0.995157 -0.915799 -0.831291 -0.801176 -0.764622 -0.711339 -0.698921 -0.676538 -0.668873 -0.649779 -0.638258 -0.606447 -0.584637 -0.555537 -0.545688 -0.533307 -0.529390 -0.515834 -0.504426 -0.486912 -0.471464 -0.437607 -0.429908 -0.426560 -0.422167 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41.532172 41.595655 29.115195 29.116837 22.049571 15.956240 15.959573 15.955013 15.956441 15.957534 15.954449 15.958273 15.956024 15.955874 15.957326 15.956031 15.955979 15.954532 15.954076 15.959034 15.956571 15.957611 15.957749 2.474952 2.794648 1.696317 1.521620 1.500881 1.356199 1.532346 1.601460 1.604475 1.440438 1.473814 1.600203 1.466324 1.543721 1.399424 1.481393 1.510310 1.295289 1.320739 1.613418 1.056343 1.252218 1.161171 1.002471 1.117844 1.312672 1.362790 1.220732 1.268409 1.900878 1.225697 1.180583 1.268953 1.275485 1.145960 1.194539 1.197918 1.325120 1.187407 1.238378 1.048551 1.142535 1.220522 1.177357 1.480175 1.340747 1.211965 1.879728 1.394094 1.391338 1.074949 1.436299 1.560963 2.221829 1.821913 1.153282 1.830417 1.674038 1.898616 1.485915 1.676902 1.931697 1.188047 1.184669 1.344931 1.309735 1.351464 1.128655 1.214110 1.186771 1.431893 1.196079 1.270542 1.213702 1.286192 1.151514 1.109090 1.291987 1.117190 1.153144 1.408336 1.115678 1.338523 1.020074 1.132966 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2.665721 2.698778 2.813347 2.688679 2.735495 2.698385 2.715324 2.682729 2.612939 2.647943 2.741363 2.711742 2.718920 2.842943 2.692013 2.718226 2.771989 2.868794 3.182232 3.079558 3.098373 2.908329 2.991950 3.781607 5.104190 5.476329 57.412133 57.406497 57.409033 57.405472 57.407000 57.406316 57.399134 57.406432 57.401607 57.399484 57.382322 57.388064 57.400152 57.377532 57.381216 57.396423 57.391531 57.382533 80.071744 105.848681 105.838408 9.013683454044D+02 PT9600.100S 2017-05-25T09:30:59.000+02:00 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214919 -0.215044 -0.043770 0.142052 -0.176259 -0.660395 -0.441704 0.430323 0.138740 -0.451017 -0.403398 -0.361648 -0.659535 -0.234800 -0.243210 -0.387268 -0.220562 -0.247326 -0.352626 -0.691495 -0.699172 0.252676 0.256368 0.253603 0.216833 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1.10516 1.11227 1.12043 1.13441 1.15576 1.15671 1.16771 1.18395 1.20357 1.22627 1.23132 1.24683 1.24712 1.28167 1.29459 1.29677 1.32019 1.35483 1.37991 1.43290 1.48882 1.52858 1.60039 1.72334 1.81128 22.32008 22.46521 22.50188 22.50277 22.55482 22.56690 22.58201 22.58610 22.61481 22.61834 22.62666 22.65543 22.66031 22.67706 22.68174 22.69619 22.71699 22.79490 31.55659 41.53217 41.59566 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 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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 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 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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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13242 0.85922 0.95330 0.90095 1.24857 1.16945 0.99426 0.45748 0.37387 0.16864 1.13251 0.85917 0.97115 0.86371 1.03897 1.06546 1.27901 0.38916 0.23705 0.44265 1.15941 0.83088 0.82943 0.76393 0.99680 0.89492 1.11248 0.16401 0.03810 0.30431 1.17419 0.81392 0.72562 0.56112 0.91896 0.88761 0.83601 0.10094 0.00943 -0.03768 1.17430 0.81408 0.73718 0.53267 0.84306 0.92976 0.85495 -0.00347 0.16595 0.11236 1.17424 0.81426 0.73048 0.65954 0.88311 0.95338 0.84101 0.15297 0.26273 0.14365 1.17432 0.81414 0.72976 0.66491 0.84858 0.93891 0.85073 0.08750 0.17873 0.13631 1.17438 0.81385 0.75338 0.44708 0.91552 0.85967 0.81278 -0.24181 -0.06156 0.06360 1.17463 0.81378 0.80516 0.25271 0.73060 0.88737 0.81747 0.16465 0.06393 0.03775 1.17439 0.81399 0.75077 0.56772 0.91537 0.88840 0.80778 0.11903 0.16481 0.24109 1.17439 0.81394 0.75305 0.56313 0.93670 0.87823 0.79548 0.22649 0.07482 0.18198 1.17435 0.81417 0.73092 0.63249 0.90454 0.82455 0.89541 0.14227 0.06772 0.13615 1.17429 0.81430 0.73373 0.69633 0.88701 0.85668 0.93384 0.17795 0.15332 0.21335 1.17442 0.81414 0.75505 0.52008 0.93242 0.87606 0.79578 0.15186 0.03652 0.17057 1.17441 0.81414 0.75451 0.52371 0.91577 0.88816 0.80118 0.01122 0.12904 0.22433 1.17430 0.81420 0.72599 0.61164 0.91086 0.87051 0.87427 0.17006 0.11296 0.12051 1.17444 0.81420 0.75036 0.60205 0.96743 0.80976 0.79796 0.18381 0.09329 0.02999 1.17442 0.81417 0.75486 0.53505 0.91044 0.89164 0.79951 0.00771 0.15284 0.20349 1.17431 0.81430 0.72375 0.60795 0.90338 0.86919 0.87732 0.15365 0.10988 0.10730 1.17422 0.81436 0.72623 0.68320 0.93478 0.91694 0.86823 0.23322 0.19281 0.13086 1.17426 0.81436 0.72509 0.68450 0.90896 0.91254 0.87749 0.21660 0.21985 0.15914 0.51707 0.22198 0.51283 0.23802 0.50831 0.22877 0.51082 0.24516 0.51025 0.30294 0.51604 0.24304 0.51582 0.23761 0.51922 0.27542 0.51084 0.31334 0.51530 0.26164 0.50914 0.30467 0.51244 0.24642 0.51158 0.28462 0.51533 0.28931 0.51639 0.25988 0.51646 0.26075 0.51283 0.26107 0.51297 0.26136 0.51620 0.25777 0.51379 0.29359 0.51389 0.29398 0.50870 0.26145 0.50856 0.25949 0.50771 0.28563 0.51088 0.27801 0.51132 0.27279 0.51081 0.27974 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258146 -0.278832 -0.094254 0.009885 -0.160833 -0.615374 -0.423900 0.463112 0.251950 -0.443351 -0.398209 -0.322590 -0.640775 -0.226883 -0.236468 -0.385319 -0.223289 -0.244119 -0.341026 -0.674846 -0.692794 0.260956 0.249152 0.262917 0.244028 0.186813 0.240923 0.246566 0.205351 0.175827 0.223065 0.186188 0.241144 0.203796 0.195364 0.223738 0.222791 0.226101 0.225676 0.226028 0.192617 0.192125 0.229842 0.231951 0.206667 0.211109 0.215883 0.209445 0.00000 3.30008108e-01 -4.11175376e-01 -1.86904273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8388 -1.0451 -0.4751 1.4218 -119.0124 -129.1488 -121.4844 1.8770 0.1301 -2.9067 4.2028 -5.9336 1.7308 1.8770 0.1301 -2.9067 -109.9554 -32.3835 -3.2405 -32.3196 -4.5283 11.3782 -32.8343 19.6356 -29.3264 -2.1613 -4665.2970 -2908.7542 -1922.1710 123.1626 -117.2613 92.4708 -89.2353 -101.3865 -140.0222 -1240.8695 -1145.2818 -751.6714 -20.4287 11.9203 1.7222 0 -906.0606314 9.93E-9 4.205E-6 3.1246546,-4.4114952,1.2868406,1.3955397,0.0967625,-2.1610916 C01 [X(C18H27N1O2)] 0.3300081 -0.4111754 -0.1869043 @ 0.000001148 -0.000003014 0.000014393 -0.000002201 0.000001459 -0.000001633 -0.000001668 -0.000001556 -0.000008218 -0.000007826 -0.000003042 0.000008432 -0.000000245 0.000010763 -0.000005987 0.000006171 -0.000001176 -0.000015056 -0.000008020 -0.000002023 0.000009281 0.000003376 -0.000004041 -0.000000466 -0.000000367 -0.000001442 -0.000019394 -0.000001409 -0.000001691 -0.000001171 0.000001523 -0.000001165 0.000002313 -0.000001135 -0.000000178 0.000000561 0.000003818 0.000006545 -0.000002347 0.000001320 -0.000002101 0.000000618 -0.000000449 -0.000003068 0.000001779 0.000002029 0.000005297 0.000002947 0.000000398 0.000004378 -0.000006587 0.000004085 -0.000003947 0.000000067 0.000000903 0.000002470 0.000006548 -0.000000120 -0.000008300 -0.000003931 0.000002707 0.000001268 0.000003618 -0.000001250 0.000002287 0.000000565 -0.000003772 0.000002535 0.000000101 -0.000008124 0.000000611 0.000000276 -0.000002783 0.000003546 -0.000003487 -0.000002366 0.000005275 -0.000000682 -0.000000590 -0.000001548 -0.000002451 0.000000386 -0.000000305 0.000000131 0.000000025 0.000002498 0.000002563 -0.000000186 0.000006158 0.000003291 -0.000001673 0.000000969 -0.000001941 -0.000002239 0.000002837 -0.000000787 -0.000003248 0.000000746 -0.000001559 -0.000000010 0.000000329 0.000001600 0.000001362 0.000002665 0.000002448 0.000001080 -0.000003407 -0.000000677 0.000004011 -0.000002160 0.000003086 -0.000001328 -0.000003217 -0.000003726 -0.000001141 -0.000005343 -0.000004776 0.000002856 -0.000004071 0.000002453 0.000001237 0.000002953 0.000004482 0.000001402 0.000002425 0.000004675 0.000001956 -0.000003955 -0.000000811 0.000001202 -0.000005269 -0.000003037 0.000000750 -0.000005303 -0.000004501 0.000002515 -0.000000661 0.000004966 0.000003682 0.000001727 0.000006765 0.000002208 0.000002242 0.000005266 262.19809999999984 AuxInfo=1/0/N:21,20,13,19,17,16,18,14,15,10,11,12,6,7,8,5,9,4,3,2,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,17.3,20.1/rA:48OO1NCCCCC3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s3;s10;s11;s12;s1;s14s15;s16;s17;s19;s5;s6;s6;s7;s7;s10;s11;s12;s12;s13;s13;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000055346 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,13,19,17,16,18,14,15,10,11,12,6,7,8,5,9,4,3,2,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,17.3,20.1/rA:48OO1NCCCCC3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s3;s10;s11;s12;s1;s14s15;s16;s17;s19;s5;s6;s6;s7;s7;s10;s11;s12;s12;s13;s13;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13408.inp" -scrdir="/scratch/" chk=000055346-Freq.chk nprocshared=8 mem=31GB #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 000055346 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000345 0.000079 0.092983 0.024968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.658973e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1738.3796506354 264 612 264 79 79 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 48 48 48 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,13,19,17,16,18,14,15,10,11,12,6,7,8,5,9,4,3,2,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,17.3,20.1/rA:48OO1NCCCCC3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s3;s10;s11;s12;s1;s14s15;s16;s17;s19;s5;s6;s6;s7;s7;s10;s11;s12;s12;s13;s13;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324938 0.000000 3.929741 3.446848 0.000000 2.405128 2.458203 3.294020 0.000000 3.653164 3.091142 2.511053 1.563627 0.000000 3.778393 2.925803 3.836114 1.547132 1.523299 0.000000 4.086606 3.027114 1.487995 2.694165 1.523313 2.657872 0.000000 2.754300 3.757403 4.276140 1.510079 2.630253 2.640570 3.937938 0.000000 1.390510 1.259667 3.282852 1.505867 2.592733 2.571867 3.007330 2.581202 0.000000 3.604386 4.568706 5.635607 2.544230 3.710291 3.191808 5.122313 1.416542 3.498470 0.000000 3.165323 4.606397 4.251889 2.541001 3.249655 3.789406 4.342265 1.417844 3.381282 2.440664 0.000000 4.854989 4.808937 1.484672 4.057693 3.113995 4.624043 2.479163 4.650428 4.401277 6.030493 4.242473 0.000000 4.659096 3.833833 1.478876 4.480364 3.791769 4.922650 2.451561 5.589499 4.070979 6.921185 5.602740 2.471171 0.000000 4.560485 5.879858 6.700261 3.844869 4.914744 4.547088 6.336700 2.459127 4.743187 1.413614 2.822327 6.883921 8.032220 0.000000 4.219754 5.907196 5.582393 3.840578 4.574087 4.983431 5.721144 2.457927 4.655255 2.821247 1.411318 5.381982 6.924253 2.445001 0.000000 5.086700 5.573770 2.533788 4.908298 4.336984 5.801061 3.840573 5.215460 5.045436 6.610017 4.452913 1.543404 3.127680 7.264343 5.370882 0.000000 1.493912 2.732471 4.629395 3.782578 4.889463 5.002698 4.981143 4.242852 2.443249 4.988156 4.552487 5.682526 4.933990 5.867551 5.499839 5.723016 0.000000 4.821438 6.453321 6.681997 4.354726 5.270695 5.296209 6.592330 2.844687 5.221423 2.449588 2.449828 6.613062 8.037612 1.413730 1.415371 6.736804 6.095793 0.000000 6.331923 6.985406 3.898625 5.963496 5.311221 6.796047 5.012360 6.000669 6.342374 7.310564 5.016283 2.566632 4.551040 7.748892 5.630206 1.546375 7.071898 7.014210 0.000000 2.420383 4.223243 5.671589 4.812656 6.003950 6.189116 6.215099 4.845535 3.712624 5.464230 4.842517 6.482015 6.020716 6.018376 5.458155 6.198154 1.525321 6.018627 7.383069 0.000000 7.008429 7.966101 5.104981 7.062128 6.631372 8.070571 6.354336 6.947031 7.281566 8.213541 5.801134 3.947587 5.571472 8.492080 6.183475 2.573252 7.564400 7.584218 1.543871 7.593766 0.000000 4.322461 4.140265 2.948566 2.219331 1.096867 2.219204 2.228302 2.692806 3.476667 3.734101 3.002924 3.009515 4.356569 4.726286 4.169536 4.197934 5.655437 4.908991 4.876535 6.603748 6.243200 0.000000 4.549260 3.945201 4.744364 2.266426 2.260102 1.093938 3.556779 2.811224 3.488714 2.956891 3.995127 5.323364 5.915474 4.189537 4.976379 6.502031 5.855538 5.060431 7.327324 6.931472 8.619635 2.507231 0.000000 4.021914 2.548592 4.110865 2.250607 2.247039 1.094394 2.841775 3.532906 2.682658 3.996805 4.721524 5.139457 4.920163 5.395582 5.951220 6.356222 5.003935 6.236499 7.484011 6.339304 8.757350 3.134650 1.853395 0.000000 3.988856 2.354562 2.101845 2.899407 2.151755 2.722784 1.103115 4.342716 2.779862 5.411322 4.960448 3.398854 2.520288 6.726733 6.366711 4.627778 4.662833 7.137357 5.930888 6.047276 7.191078 3.103692 3.742167 2.477575 0.000000 5.196514 4.021355 2.171162 3.593127 2.152647 3.191371 1.120975 4.748846 4.083565 5.859915 5.118509 2.709134 2.889049 7.041310 6.434044 4.224933 6.095887 7.291862 5.192610 7.330648 6.641047 2.509449 3.893833 3.341382 1.791287 0.000000 3.923928 4.438208 6.022516 2.746488 3.908162 2.963963 5.291212 2.174952 3.585014 1.096669 3.433711 6.597464 7.222020 2.179992 3.917913 7.330942 5.202388 3.443156 8.135197 5.843939 9.116162 4.110915 2.610032 3.564287 5.402537 5.990020 0.000000 3.166562 4.496206 3.453749 2.734687 3.093069 4.021866 3.854105 2.172283 3.368078 3.430892 1.096326 3.300161 4.770752 3.918561 2.181380 3.366839 4.421672 3.445486 3.995269 4.757070 4.801725 2.857568 4.431166 4.887396 4.563676 4.627506 4.334249 0.000000 4.823810 4.949273 2.107287 3.640227 2.656049 4.159056 2.573722 4.003382 4.342608 5.316577 3.556035 1.106451 3.399050 6.088381 4.626177 2.158412 5.888660 5.802920 2.745513 6.644425 4.192878 2.209100 4.678829 4.867022 3.635017 2.763665 5.934881 2.736634 0.000000 5.891186 5.559006 2.162323 4.927177 3.746350 5.228287 2.888773 5.606084 5.310735 6.945221 5.258244 1.122901 2.707009 7.818981 6.362985 2.188037 6.669913 7.570484 2.816468 7.531899 4.248942 3.580284 5.881207 5.663521 3.776122 2.682957 7.451930 4.355210 1.786172 0.000000 4.884642 4.473276 2.129458 5.116480 4.597024 5.786475 3.409168 6.052275 4.596955 7.423915 5.851713 2.718772 1.103231 8.428526 7.078328 2.785647 4.975761 8.282281 4.209177 5.846848 4.973751 5.066911 6.773283 5.854877 3.545266 3.888215 7.831385 4.917156 3.756183 3.010855 0.000000 5.704171 4.648002 2.179097 5.235946 4.282608 5.416272 2.805042 6.390928 4.983050 7.702409 6.430025 2.811733 1.120254 8.835904 7.747615 3.630077 6.014145 8.859695 4.847894 7.135443 5.950677 4.755850 6.350103 5.358013 2.898882 2.801904 7.957843 5.597369 3.746776 2.577388 1.796954 0.000000 4.350828 3.161713 2.115880 4.398425 3.945143 4.784755 2.654818 5.651378 3.695460 6.889315 5.879527 3.414813 1.103962 8.086769 7.242071 4.071442 4.421853 8.243774 5.556176 5.653484 6.516521 4.729905 5.847229 4.567904 2.249145 3.244490 7.056435 5.176789 4.211057 3.739831 1.784432 1.803127 0.000000 4.275756 5.162538 2.723546 4.454824 4.243714 5.586057 3.998533 4.593540 4.483608 5.963893 3.736861 2.165985 3.452202 6.549329 4.608342 1.108287 4.900965 5.979978 2.189283 5.220729 2.821704 4.181455 6.291886 6.176269 4.696701 4.627159 6.739268 2.647848 2.516933 3.095792 3.076839 4.213224 4.187969 0.000000 5.511376 5.837008 2.838354 5.609530 5.050097 6.480907 4.277340 6.072122 5.497738 7.482144 5.389384 2.193155 2.870108 8.197232 6.339450 1.108120 5.886075 7.703321 2.173037 6.362758 2.785118 5.071426 7.280030 6.894094 4.891915 4.639713 8.148355 4.302303 3.087492 2.538938 2.200900 3.302972 3.817196 1.776993 0.000000 5.408726 6.634157 7.718799 4.721113 5.805770 5.233953 7.258904 3.449497 5.573073 2.178301 3.918404 7.942728 9.035785 1.096084 3.439746 8.358055 6.634226 2.179404 8.825999 6.741808 9.558608 5.638485 4.736977 6.001321 7.584363 7.932616 2.508916 5.014619 7.130428 8.855807 9.465681 9.828455 9.034559 7.643454 9.289717 0.000000 4.892856 6.678448 5.932422 4.716379 5.289844 5.899887 6.286785 3.448999 5.440770 3.917421 2.176651 5.509886 7.225801 3.438915 1.096180 5.228969 6.048469 2.179917 5.246123 5.832262 5.580886 4.796812 5.939838 6.873755 7.012156 6.957859 5.014084 2.512820 4.797130 6.461080 7.238832 8.034121 7.657055 4.464576 6.189255 4.346619 0.000000 2.116695 2.695168 4.089755 4.079896 4.878265 5.215837 4.633405 4.768148 2.698890 5.710981 4.973940 5.206476 4.116341 6.663682 6.041170 5.209128 1.105418 6.811649 6.647800 2.201977 7.138465 5.681154 6.180262 5.146382 4.270754 5.709574 5.947502 4.609705 5.609303 6.113431 4.065370 5.189795 3.563718 4.502916 5.195780 7.503486 6.499859 0.000000 2.121444 2.648756 5.278690 4.106778 5.275489 5.094375 5.388200 4.689269 2.695472 5.221355 5.261559 6.466640 5.504720 6.175987 6.208631 6.670351 1.105199 6.621074 8.055784 2.201849 8.622015 6.144944 5.921782 4.899998 4.879656 6.474511 5.209993 5.267467 6.652852 7.401113 5.675474 6.519928 4.818333 5.910351 6.819204 6.816084 6.868806 1.789992 0.000000 5.797253 7.521759 7.689099 5.450749 6.334961 6.362878 7.651269 3.940710 6.286886 3.443741 3.443492 7.520711 9.042906 2.181467 2.183022 7.530213 6.990934 1.096024 7.654464 6.743234 8.086993 5.907568 6.061583 7.306690 8.223117 8.323348 4.349861 4.352544 6.691972 8.461250 9.232095 9.864808 9.282207 6.762072 8.503768 2.513189 2.513390 7.736163 7.522806 0.000000 7.150790 7.522218 4.204593 6.570569 5.689429 7.205722 5.222911 6.744501 6.998063 8.055766 5.871707 2.791558 4.699139 8.559497 6.540221 2.181776 7.888522 7.888967 1.109405 8.319327 2.181358 5.223737 7.721803 7.844027 6.156612 5.174525 8.819249 4.876248 3.056893 2.578426 4.424547 4.735259 5.778101 3.101631 2.534598 9.624657 6.200913 7.386627 8.825856 8.543656 0.000000 6.262024 7.035568 4.151779 5.644427 5.021373 6.446920 5.029451 5.474054 6.255118 6.691997 4.419065 2.793897 5.093922 7.014831 4.888442 2.180721 7.192572 6.227717 1.109588 7.483343 2.180909 4.400743 6.833580 7.255409 6.033348 5.198993 7.562510 3.516870 2.511059 3.153194 4.928593 5.430407 6.048646 2.536600 3.089516 8.065037 4.479116 6.925123 8.156527 6.818364 1.775097 0.000000 2.668640 4.658635 5.392587 4.892109 5.946458 6.371053 6.136717 4.779726 3.989239 5.550790 4.459847 5.983950 5.803254 5.988744 4.991625 5.486279 2.176990 5.740000 6.558727 1.103355 6.636426 6.405561 7.100433 6.665359 6.146132 7.221343 6.113275 4.224971 6.151221 7.049581 5.494979 6.920625 5.631178 4.452811 5.665347 6.808020 5.184349 2.549070 3.114138 6.416726 7.541365 6.674762 0.000000 2.674008 4.633246 6.342170 4.916234 6.277736 6.273772 6.725706 4.702894 3.988471 5.047916 4.779837 7.107796 6.858249 5.443064 5.194336 6.888731 2.177796 5.514223 7.982162 1.103317 8.210539 6.821515 6.878573 6.478768 6.584729 7.840977 5.400927 4.935138 7.116237 8.191561 6.773009 7.966860 6.498294 5.872028 7.182901 6.044325 5.640882 3.114878 2.549635 6.159413 8.955502 7.945056 1.788256 0.000000 3.394680 4.865223 6.390345 5.798458 6.936805 7.111907 6.998758 5.930464 4.576129 6.527740 5.934811 7.253676 6.521432 7.078328 6.533673 6.891678 2.166674 7.083914 8.107734 1.105551 8.209045 7.592361 7.899912 7.153665 6.731886 8.105124 6.844226 5.792109 7.529512 8.258384 6.252120 7.618007 6.067079 5.950473 6.904373 7.755541 6.852705 2.553049 2.553640 7.765728 9.021711 8.313337 1.792540 1.792544 0.000000 6.490856 7.736469 5.249663 6.804879 6.620666 7.968814 6.501279 6.537797 6.955158 7.745891 5.310278 4.271577 5.804897 7.925190 5.562824 2.836145 7.007657 6.949455 2.197588 6.856030 1.106362 6.278226 8.511841 8.680878 7.287582 6.951890 8.693281 4.368177 4.429131 4.816562 5.182490 6.365683 6.637326 2.633523 3.140765 8.975804 4.891122 6.685218 8.094765 7.399280 3.107648 2.548222 5.843496 7.414112 7.470445 0.000000 7.963907 8.956343 6.037168 7.881056 7.396352 8.835287 7.199690 7.654956 8.225986 8.856479 6.446003 4.764873 6.557511 9.018000 6.660635 3.537499 8.587987 8.018646 2.203972 8.568400 1.105541 6.883142 9.294201 9.581882 8.098834 7.391027 9.796263 5.520686 4.870028 4.939661 6.004577 6.849603 7.538455 3.835200 3.804510 10.054571 5.949579 8.207662 9.648796 8.414477 2.530173 2.526701 7.585709 9.124974 9.204221 1.787617 0.000000 7.362746 8.190331 5.297188 7.599548 7.147426 8.601824 6.657575 7.642722 7.639760 8.960281 6.578329 4.273997 5.466107 9.330160 7.068234 2.841979 7.731197 8.480178 2.198353 7.771587 1.106468 6.886294 9.247513 9.185971 7.395908 6.937324 9.815841 5.531188 4.764375 4.462375 4.710035 5.786152 6.397133 3.189923 2.600261 10.409782 6.514174 7.172342 8.779563 9.023792 2.546508 3.107871 6.828409 8.500024 8.262987 1.785329 1.787108 0.000000 C18H27NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,13,19,17,16,18,14,15,10,11,12,6,7,8,5,9,4,3,2,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,17.3,20.1/rA:48OO1NCCCCC3C3C3C3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s3;s10;s11;s12;s1;s14s15;s16;s17;s19;s5;s6;s6;s7;s7;s10;s11;s12;s12;s13;s13;s13;s16;s16;s14;s15;s17;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3053356 0.2180180 0.1859136 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= 16290 NPrTT= 81525 LenC2= 14618 LenP2D= 45308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 259 259 259 260 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.622683779598 -905.664734796454 -0.042051016856 -905.898559777463 -0.233824981010 -904.846552284795 1.052007492668 -905.956617182581 -1.110064897786 -906.058134302928 -0.101517120346 -906.060190781267 -0.002056478339 -906.060487716035 -0.000296934769 -906.060526253724 -0.000038537689 -906.060499757733 0.000026495991 -906.060497933645 0.000001824088 -906.060500827843 -0.000002894198 -906.060500837541 -0.000000009698 -906.060501008897 -0.000000171355 -906.060501013670 -0.000000004773 -906.060501013784 -0.000000000114 -906.060501013797 -0.000000000014 -906.060501013793 0.000000000005 -906.060501014 18 9.013691350129e+02 -5.585572294972e+03 2.039763008310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354244. IVT= 231874 IEndB= 231874 NGot= 4160749568 MDV= 3548700005 LenX= 3548700005 LenY= 3548629868 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621136301. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 2.93D+02 6.45D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.19D+02 3.22D+00. 144 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.58D-01 7.13D-02. 144 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 7.34D-05 7.66D-04. 71 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.13D-08 8.96D-06. 3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 7.06D-13 6.86D-08. 1 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 4.43D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 651 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.033 -12.088 214.013 6.959 15.211 180.909 352.222 -18.083 379.061 16.922 39.568 294.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3823.500S 2017-05-25T09:39:08.000+02:00 -18.79296 -18.74535 -13.98269 -10.01792 -9.94768 -9.92877 -9.91528 -9.91340 -9.91194 -9.91145 -9.90464 -9.90215 -9.90192 -9.90185 -9.90140 -9.89987 -9.89792 -9.89017 -9.88855 -9.88511 -9.88027 -0.99516 -0.91580 -0.83128 -0.80117 -0.76461 -0.71133 -0.69892 -0.67653 -0.66887 -0.64977 -0.63826 -0.60645 -0.58463 -0.55553 -0.54568 -0.53330 -0.52939 -0.51583 -0.50442 -0.48691 -0.47145 -0.43760 -0.42990 -0.42655 -0.42217 -0.40644 -0.40351 -0.39422 -0.39254 -0.39023 -0.38208 -0.36782 -0.36607 -0.36350 -0.35790 -0.34972 -0.34465 -0.34249 -0.33625 -0.33332 -0.32197 -0.31901 -0.31037 -0.30829 -0.30558 -0.29818 -0.29626 -0.28738 -0.28560 -0.28294 -0.27464 -0.26521 -0.24648 -0.24397 -0.22661 -0.22049 -0.20480 -0.15646 -0.03971 -0.03443 -0.02955 0.05791 0.06552 0.07093 0.08437 0.09045 0.09433 0.10002 0.10192 0.10409 0.11191 0.11466 0.11806 0.12516 0.12647 0.13636 0.13916 0.14166 0.14735 0.14928 0.15387 0.15717 0.16187 0.16608 0.16947 0.17203 0.17724 0.17970 0.18105 0.18439 0.18683 0.19096 0.19380 0.20016 0.20325 0.21111 0.21533 0.22186 0.22504 0.22950 0.23790 0.23963 0.24479 0.24915 0.25416 0.25806 0.26453 0.27200 0.27523 0.27955 0.28460 0.28727 0.29377 0.30330 0.30734 0.31161 0.31929 0.32237 0.32926 0.33390 0.34005 0.34167 0.34597 0.35310 0.35536 0.36254 0.36843 0.37300 0.37573 0.38665 0.39276 0.39456 0.40156 0.40399 0.40776 0.41420 0.41950 0.42447 0.42860 0.44072 0.44157 0.44683 0.46117 0.46354 0.46712 0.47531 0.48477 0.48974 0.50076 0.50443 0.51525 0.53005 0.53315 0.55196 0.57455 0.58545 0.59586 0.61495 0.62240 0.63067 0.63491 0.66626 0.67060 0.69958 0.73119 0.74871 0.76017 0.77998 0.80488 0.82853 0.84940 0.86359 0.87014 0.87559 0.89825 0.90389 0.91431 0.92887 0.93591 0.93762 0.95684 0.96544 0.97773 0.98131 0.99434 1.00356 1.01239 1.01972 1.03490 1.04826 1.06218 1.07286 1.07504 1.08158 1.08757 1.09064 1.09801 1.10515 1.11228 1.12046 1.13441 1.15577 1.15672 1.16772 1.18397 1.20357 1.22627 1.23132 1.24683 1.24713 1.28166 1.29460 1.29677 1.32021 1.35487 1.37994 1.43291 1.48884 1.52859 1.60040 1.72331 1.81127 22.32009 22.46522 22.50188 22.50277 22.55483 22.56691 22.58202 22.58611 22.61481 22.61835 22.62666 22.65544 22.66032 22.67707 22.68176 22.69620 22.71700 22.79490 31.55662 41.53217 41.59566 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258040 -0.278804 -0.094325 0.010300 -0.160609 -0.615548 -0.423855 0.463072 0.251595 -0.443249 -0.398016 -0.322441 -0.640545 -0.226927 -0.236478 -0.385418 -0.223212 -0.244125 -0.340988 -0.674963 -0.692760 0.260878 0.249140 0.262873 0.243949 0.186751 0.240860 0.246414 0.205322 0.175728 0.223022 0.186175 0.241086 0.203789 0.195376 0.223754 0.222764 0.226076 0.225681 0.226025 0.192604 0.192111 0.229862 0.231974 0.206711 0.211094 0.215884 0.209433 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 O O N C C C C C C C C C C C C C C C C C C -0.258040 -0.278804 -0.094325 0.010300 0.100269 -0.103536 0.006845 0.463072 0.251595 -0.202390 -0.151602 0.058610 0.009738 -0.003173 -0.013714 0.013748 0.228545 -0.018100 0.043727 -0.006417 -0.056350 0.00000 3.39858395e-01 4.19751584e-01 1.45590155e-01 2.15032903e+02 -1.20882144e+01 2.14013305e+02 6.95886050e+00 1.52105465e+01 1.80908645e+02 -14.9221 -8.6129 -0.0005 -0.0004 0.0001 5.4659 11.4544 16.3052 23.5862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0772 15.0487 23.3360 34.5789 45.2954 51.7350 60.5115 70.7453 80.4578 106.0380 117.5330 121.1229 139.8523 172.0676 199.3588 205.1526 225.8550 235.8844 251.9685 264.5092 288.2990 304.3304 328.7891 340.4896 365.6556 376.2853 405.1583 411.5918 438.7044 469.2520 490.8536 523.4078 541.5785 615.6244 633.6640 696.8424 705.2783 733.1634 741.1764 774.4470 792.8133 799.1856 803.8797 822.4590 828.6248 854.6693 866.7982 898.2980 902.2746 922.4932 931.1494 951.0519 976.5266 982.0778 991.0646 994.3782 1007.1406 1014.8262 1025.2256 1034.7168 1044.3673 1067.5554 1076.8543 1081.3547 1083.2309 1102.5866 1104.2854 1112.2567 1113.1370 1136.1416 1140.7426 1158.5560 1170.5610 1184.1478 1195.0637 1215.9366 1238.5220 1248.2883 1262.4192 1278.0989 1281.6590 1288.2776 1295.4689 1300.5789 1313.7616 1343.5621 1352.2312 1360.0753 1373.2908 1375.8475 1388.7280 1399.9114 1405.5551 1431.6683 1433.9491 1449.2953 1461.9062 1463.9781 1466.7952 1468.8597 1473.3539 1473.9809 1476.1082 1479.7626 1482.2973 1486.0241 1487.0786 1489.8362 1589.1116 1601.0720 1614.2303 2825.6508 2844.0007 2858.6529 2961.8293 2972.2224 2976.5163 2994.9273 3002.8790 3006.9322 3016.0235 3031.3921 3043.3868 3058.5267 3065.1961 3068.9272 3071.6842 3088.3169 3091.5238 3096.6597 3107.2450 3110.4811 3118.1510 3123.6964 3136.2362 3145.7093 3161.1471 3204.4531 2.3530 2.4320 3.9993 3.4619 2.9900 2.8536 3.7970 3.2265 3.5249 2.7528 2.7673 2.9085 3.4555 2.5097 2.0355 1.7059 1.1553 3.2672 1.4711 3.9988 2.4132 2.6220 2.8845 5.0526 4.2951 2.4934 2.8376 3.6312 2.7027 3.5168 2.8063 3.6583 3.4783 6.4038 5.2368 5.0673 1.7178 1.0860 3.5201 2.1628 1.2128 1.2135 2.4335 3.1872 4.9282 1.2586 2.6198 1.7597 2.1710 1.4750 1.2234 1.7271 1.4045 2.9356 2.8355 1.7867 1.9030 2.8396 2.2209 2.6431 1.9670 1.5654 2.0630 1.7558 1.6152 2.1340 1.5544 2.0633 1.8238 1.4667 1.7612 2.8784 1.0531 1.1182 2.2993 1.8731 1.5156 1.1350 1.3800 1.3599 2.5653 1.1477 1.9002 1.2748 1.3584 1.4995 1.4979 1.4825 1.4240 7.5717 1.2199 1.2749 1.5222 1.2701 1.9833 1.2965 1.0402 1.0769 1.0847 1.0675 1.0569 1.0595 1.0427 1.0719 1.0607 1.7549 1.3084 1.0865 6.2225 9.2808 6.2069 1.0711 1.0663 1.0624 1.0587 1.0371 1.0584 1.0359 1.0980 1.0580 1.0883 1.0716 1.1018 1.0873 1.1066 1.1006 1.0994 1.1007 1.0985 1.0558 1.1023 1.0892 1.0844 1.0874 1.0920 1.0964 1.1016 1.1163 0.0000 0.0003 0.0013 0.0024 0.0036 0.0045 0.0082 0.0095 0.0134 0.0182 0.0225 0.0251 0.0398 0.0438 0.0477 0.0423 0.0347 0.1071 0.0550 0.1648 0.1182 0.1431 0.1837 0.3451 0.3384 0.2080 0.2744 0.3624 0.3065 0.4563 0.3984 0.5905 0.6011 1.4299 1.2389 1.4497 0.5034 0.3439 1.1393 0.7643 0.4491 0.4566 0.9265 1.2702 1.9937 0.5417 1.1597 0.8366 1.0413 0.7395 0.6250 0.9204 0.7891 1.6682 1.6409 1.0409 1.1373 1.7230 1.3754 1.6673 1.2640 1.0511 1.4095 1.2096 1.1166 1.5285 1.1168 1.5039 1.3314 1.1155 1.3503 2.2764 0.8502 0.9238 1.9348 1.6316 1.3698 1.0421 1.2958 1.3089 2.4827 1.1223 1.8789 1.2705 1.3814 1.5948 1.6137 1.6158 1.5822 8.4447 1.3862 1.4721 1.7718 1.5338 2.4027 1.6045 1.3098 1.3599 1.3750 1.3569 1.3517 1.3562 1.3386 1.3829 1.3732 2.2833 1.7048 1.4209 9.2581 14.0171 9.5291 5.0386 5.0813 5.1152 5.4721 5.3978 5.5247 5.4746 5.8334 5.6359 5.8327 5.8019 6.0126 5.9928 6.1257 6.1074 6.1118 6.1855 6.1859 5.9650 6.2703 6.2089 6.2119 6.2512 6.3286 6.3923 6.4856 6.7537 0.1805 0.0802 0.1084 0.5061 0.2062 0.2022 0.1897 0.0824 2.6133 0.6248 0.2784 0.2871 0.9354 0.4729 1.1928 1.6631 0.0180 2.3006 1.0127 2.4470 2.3026 2.9601 0.7939 10.4200 4.2363 0.3661 0.1049 9.2958 2.0020 2.2539 2.5108 8.7336 19.5686 0.3249 7.2039 15.9640 48.6905 8.9938 5.0489 26.7040 0.3060 8.0300 7.5284 8.6100 5.7590 0.2873 23.7167 8.6121 2.1731 0.0331 4.1090 10.6714 0.4520 2.3561 0.1111 0.8640 20.2413 20.7203 22.7212 21.4525 22.1345 23.4025 9.9659 12.3004 10.0763 101.4375 11.5642 6.8137 19.9584 5.6218 19.8605 219.1466 0.0622 1.2714 11.4792 5.1946 0.7961 0.1199 13.1804 16.7638 126.8810 3.1869 12.8305 7.3374 1.8788 2.0456 4.0918 4.6822 5.2567 0.2662 9.8046 17.4884 6.6841 5.1456 3.7943 21.2510 11.8212 5.1499 12.4541 5.8041 3.3272 8.2034 12.1110 16.7853 9.4104 4.5905 18.3011 22.6657 0.6517 148.1124 1.6721 70.5784 54.9238 272.7023 23.1952 29.3673 45.7788 20.7392 4.2374 22.3993 14.5297 29.2671 63.4039 2.3562 9.5830 92.4762 55.8593 31.6109 32.8757 12.1116 40.0279 13.7351 3.1685 0.3387 20.4644 43.3013 21.9858 6.1724 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.03 -0.01 0.00 -0.01 -0.02 0.03 0.02 0.01 0.01 0.01 0.00 0.02 0.02 0.02 0.03 0.03 -0.01 0.02 0.01 0.02 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 0.02 0.08 -0.03 -0.02 -0.04 0.00 0.08 -0.01 -0.01 0.05 -0.01 0.00 0.03 0.00 0.06 -0.04 -0.08 -0.04 -0.01 -0.01 -0.01 0.05 0.16 -0.04 -0.10 -0.11 -0.06 -0.01 0.01 0.09 -0.10 0.03 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