Gaussian 09 GINC-KIMIK2078 CBGUSER 000262138 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.18640319999986 0 1 AuxInfo=1/0/N:7,8,16,17,18,19,9,13,11,12,6,10,4,5,15,20,14,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,20.1/rA:42FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s3s5;s3s9;s3;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18872.inp" -scrdir="/scratch/" chk=000262138.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262138 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 19 16 14 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 18.9984033 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 14 10 11 12 6 7 9 21 6 8 10 22 23 24 8 25 26 27 28 11 29 30 31 32 33 34 13 35 36 14 37 38 15 16 17 18 39 19 40 20 41 20 42 1.3338 1.2134 1.4989 1.5002 1.5018 1.5429 1.5497 1.5422 1.1117 1.5446 1.5504 1.5444 1.1133 1.0998 1.1032 1.5403 1.1011 1.1027 1.0996 1.1095 1.5388 1.1079 1.1099 1.1121 1.1134 1.1169 1.1117 1.5406 1.1101 1.1135 1.5158 1.1092 1.1068 1.4957 1.4045 1.4022 1.3959 1.0933 1.3968 1.1056 1.3987 1.0885 1.3979 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 23 4 4 4 8 8 25 5 5 5 7 7 27 4 4 4 11 11 29 3 3 3 5 5 31 3 3 3 9 9 33 3 3 3 13 13 35 12 12 12 14 14 37 2 2 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 7 9 21 9 21 21 8 10 22 10 22 22 5 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 9 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 13 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 113.1788 110.6336 110.9582 102.99 113.2742 110.3751 111.7561 109.98 108.3915 105.5767 111.9686 109.8155 112.4177 109.8749 107.1981 104.267 112.6975 110.3194 112.9303 110.4208 106.2792 105.7087 111.9541 110.194 111.8681 110.8157 106.3732 106.7386 111.1703 110.5788 111.4846 109.9343 106.9728 116.5515 108.9671 109.3112 107.5229 108.4087 105.5142 112.7996 112.4484 107.3662 108.9336 108.243 106.7816 111.8596 108.8505 112.2117 107.3804 109.8821 106.3856 108.3122 112.1457 112.5795 108.665 109.0539 105.9852 110.5257 109.5199 109.9693 108.7172 111.7977 106.1929 121.4917 121.4071 117.0729 118.7363 120.8125 120.4322 120.3774 119.5188 120.103 120.2401 119.9672 119.7777 117.7022 120.906 121.3903 117.8717 120.7892 121.339 118.2991 118.3422 123.3584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 7 7 7 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 7 7 7 21 21 21 8 8 8 10 10 10 22 22 22 6 6 6 10 10 10 22 22 22 6 6 6 8 8 8 22 22 22 4 4 4 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 12 12 37 37 38 38 2 2 13 13 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 42 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 31 32 5 31 32 9 33 34 9 33 34 13 35 36 13 35 36 5 23 24 5 23 24 5 23 24 8 25 26 8 25 26 8 25 26 11 29 30 11 29 30 11 29 30 4 23 24 4 23 24 4 23 24 7 27 28 7 27 28 7 27 28 3 31 32 3 31 32 3 31 32 5 27 28 5 27 28 5 27 28 3 33 34 3 33 34 3 33 34 14 37 38 14 37 38 14 37 38 2 15 2 15 2 15 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 1 19 1 19 1 18 1 18 64.8909 -58.7856 -175.9487 -169.8703 66.4533 -50.7098 -88.966 152.5402 35.0634 145.9703 27.4765 -90.0003 125.1356 5.2248 -114.1978 -108.3801 131.7092 12.2866 38.6517 161.4794 -79.9075 -82.233 40.5947 159.2078 156.0225 -81.1498 37.4633 -33.0828 -155.125 86.7042 88.8329 -33.2094 -151.3802 -150.7323 87.2255 -30.9453 13.1969 -108.6498 136.5075 -102.5959 135.5574 20.7147 136.0456 14.1988 -100.6439 -29.6721 -152.3476 88.8178 92.967 -29.7085 -148.5431 -148.07 89.2545 -29.58 9.038 -112.7386 128.5899 -113.3134 124.91 6.2384 127.3962 5.6195 -113.052 -65.6634 59.9351 175.6861 52.9981 178.5967 -65.6523 173.8392 -60.5622 55.1888 14.9533 136.5311 -105.0146 137.0508 -101.3714 17.0829 -104.4241 17.1537 135.6081 64.8088 -175.8271 -60.5164 -172.5891 -53.225 62.0857 -58.9667 60.3973 175.708 62.4949 -177.7515 -61.4163 -175.438 -55.6844 60.6507 -60.3382 59.4154 175.7505 63.0469 -118.8627 -57.1888 120.9016 -174.1006 3.9898 39.2832 -139.1395 -138.809 42.7683 179.9492 -0.3738 -1.6219 178.055 179.5368 0.9503 1.1409 -177.4456 0.9531 -179.492 -178.7219 0.833 -0.0262 -179.9746 178.563 -1.3854 179.9826 0.1824 0.43 -179.3702 179.5542 -0.6457 -0.4978 179.3023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12432 LenP2D= 40606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.77D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00347 0.00363 0.00490 0.00604 0.00767 0.00881 0.01149 0.01433 0.01606 0.01994 0.02052 0.02100 0.02103 0.02109 0.02119 0.02124 0.02129 0.02131 0.02288 0.02423 0.03392 0.03672 0.03739 0.03807 0.04101 0.04337 0.04380 0.04460 0.04583 0.04746 0.04914 0.05085 0.05113 0.05373 0.05515 0.05545 0.05629 0.05797 0.05962 0.06230 0.06920 0.07184 0.07193 0.07344 0.07468 0.08618 0.08793 0.09168 0.09249 0.09375 0.09522 0.09704 0.09956 0.10140 0.12615 0.13101 0.13805 0.14556 0.15603 0.15832 0.15947 0.16020 0.16063 0.16652 0.18484 0.19317 0.21559 0.22030 0.22961 0.23788 0.24334 0.24835 0.24981 0.25178 0.25489 0.26386 0.26920 0.27639 0.27853 0.27993 0.28174 0.28697 0.29196 0.30722 0.31328 0.31737 0.32001 0.32028 0.32250 0.32294 0.32360 0.32424 0.32465 0.32500 0.32595 0.32682 0.32710 0.32839 0.32881 0.33122 0.33297 0.33406 0.33455 0.33605 0.33776 0.33958 0.34464 0.34985 0.35036 0.38558 0.41713 0.42009 0.44170 0.45706 0.46109 0.46824 0.50118 0.55945 0.96127 RFO step: Lambda=-3.35265803D-08. 1 2 0.00078659 0.00000046 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.65863 2.40322 2.80808 2.81683 2.80372 2.93023 2.94569 2.95220 2.09267 2.94372 2.95835 2.92918 2.09364 2.09013 2.09328 2.94891 2.09015 2.09292 2.08844 2.08867 2.92526 2.09702 2.09062 2.11915 2.09261 2.08942 2.11441 2.95254 2.08919 2.10430 2.88444 2.09297 2.08155 2.83737 2.69079 2.68696 2.65782 2.06859 2.66642 2.06722 2.66162 2.06678 2.65604 2.06675 1.97292 1.97018 1.97322 1.77424 1.98336 1.93176 1.98757 1.90904 1.87676 1.82879 1.98745 1.91440 1.94967 1.93901 1.84642 1.82301 1.98445 1.90630 1.96931 1.91031 1.86961 1.85040 1.95469 1.90475 1.96513 1.91910 1.86969 1.85139 1.94819 1.90478 1.94490 1.93086 1.88392 2.06534 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-0.00043 -0.00037 -0.00039 0.00007 -0.00009 -0.00012 -0.00027 0.00009 -0.00007 0.00068 0.00066 0.00084 0.00082 -0.00010 -0.00010 -0.00008 -0.00009 0.00009 0.00022 0.00007 0.00020 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00013 -0.00015 0.00005 0.00008 0.00006 0.00009 -0.00006 -0.00009 -0.00004 -0.00007 2.65881 2.40321 2.80811 2.81689 2.80394 2.93024 2.94578 2.95205 2.09268 2.94369 2.95830 2.92922 2.09364 2.09015 2.09329 2.94896 2.09014 2.09291 2.08846 2.08866 2.92525 2.09704 2.09064 2.11919 2.09260 2.08940 2.11444 2.95232 2.08918 2.10430 2.88453 2.09299 2.08156 2.83737 2.69077 2.68700 2.65786 2.06859 2.66640 2.06723 2.66160 2.06678 2.65605 2.06676 1.97276 1.97007 1.97299 1.77433 1.98335 1.93176 1.98770 1.90894 1.87664 1.82875 1.98752 1.91441 1.94968 1.93901 1.84636 1.82305 1.98446 1.90629 1.96932 1.91026 1.86962 1.85061 1.95459 1.90471 1.96509 1.91908 1.86967 1.85140 1.94809 1.90490 1.94480 1.93098 1.88387 2.06534 1.89552 1.89873 1.84327 1.89470 1.85522 2.00018 1.93857 1.87410 1.89346 1.88192 1.87050 2.02920 1.88619 1.91348 1.86835 1.90938 1.84813 1.98989 1.89549 1.95847 1.86336 1.88522 1.86512 1.98760 1.86228 1.90095 1.84699 1.97053 1.88927 2.07850 2.09766 2.10693 2.06028 2.14361 2.07921 2.11200 2.05994 2.11125 2.10620 2.09700 2.07926 2.05842 2.12998 2.09478 2.06247 2.12593 2.09479 2.06735 2.06788 2.14795 1.13133 -1.02203 -3.06196 -2.88524 1.24458 -0.79534 -1.46546 2.71765 0.71099 2.55260 0.45252 -1.55414 2.39088 0.31590 -1.74201 -1.62581 2.58240 0.52449 0.72419 2.87832 -1.31789 -1.41902 0.73510 2.82208 2.75057 -1.37849 0.70848 -0.60790 -2.75759 1.45847 1.53233 -0.61736 -2.68449 -2.65090 1.48259 -0.58453 0.35697 -1.74221 2.52870 -1.66403 2.51998 0.50770 2.50115 0.40197 -1.61031 -0.56805 -2.73194 1.47129 1.56740 -0.59648 -2.67644 -2.65069 1.46861 -0.61135 0.18302 -1.93836 2.26397 -1.97687 2.18493 0.10407 2.24906 0.12767 -1.95318 -1.16842 1.00894 3.02924 0.89905 3.07641 -1.18648 3.01108 -1.09475 0.92555 0.26564 2.38914 -1.79809 2.40871 -1.75098 0.34497 -1.79118 0.33231 2.42827 0.98504 3.09466 -1.19351 3.11095 -1.06262 0.93240 -1.18867 0.92095 2.91596 1.26045 -2.99166 -0.95590 -2.92958 -0.89850 1.13725 -0.92915 1.10193 3.13768 1.23859 -1.91698 -0.80138 2.32623 -2.86492 0.26269 0.20241 -2.92525 -2.92505 0.23047 3.14134 -0.00095 -0.01366 3.12723 3.13272 0.03235 0.00520 -3.09517 0.00868 -3.13245 -3.13219 0.00986 0.00773 -3.13327 3.10852 -0.03249 -3.13962 0.00496 0.00151 -3.13708 3.13147 -0.01311 -0.01069 3.12791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000008 0.004159 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.717059e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 14 10 11 12 6 7 9 21 6 8 10 22 23 24 8 25 26 27 28 11 29 30 31 32 33 34 13 35 36 14 37 38 15 16 17 18 39 19 40 20 41 20 42 1.4069 1.2717 1.486 1.4906 1.4837 1.5506 1.5588 1.5622 1.1074 1.5578 1.5655 1.5501 1.1079 1.106 1.1077 1.5605 1.1061 1.1075 1.1052 1.1053 1.548 1.1097 1.1063 1.1214 1.1074 1.1057 1.1189 1.5624 1.1056 1.1135 1.5264 1.1075 1.1015 1.5015 1.4239 1.4219 1.4065 1.0947 1.411 1.0939 1.4085 1.0937 1.4055 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 10 10 11 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 23 4 4 4 8 8 25 5 5 5 7 7 27 4 4 4 11 11 29 3 3 3 5 5 31 3 3 3 9 9 33 3 3 3 13 13 35 12 12 12 14 14 37 2 2 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 7 9 21 9 21 21 8 10 22 10 22 22 5 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 9 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 13 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 113.0398 112.8829 113.0572 101.6563 113.6383 110.6815 113.8791 109.3799 107.5305 104.7819 113.8722 109.6871 111.7078 111.097 105.792 104.4509 113.7004 109.2232 112.8334 109.4529 107.1209 106.0202 111.9952 109.1339 112.5936 109.9561 107.1256 106.0766 111.6232 109.1356 111.4344 110.6302 107.9405 118.3353 108.6054 108.7941 105.6187 108.5446 106.2988 114.5941 111.0757 107.3766 108.4885 107.83 107.1729 116.2556 108.0719 109.6411 107.0479 109.4048 105.8871 114.0163 108.6051 112.2173 106.761 108.0052 106.8636 113.8688 106.6948 108.9181 105.8305 112.9113 108.25 119.0872 120.1837 120.7244 118.0434 122.8254 119.1265 121.0103 118.025 120.9647 120.6791 120.1551 119.1245 117.941 122.0371 120.0219 118.1717 121.8037 120.0246 118.4509 118.4841 123.0648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 7 7 7 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 7 7 7 21 21 21 8 8 8 10 10 10 22 22 22 6 6 6 10 10 10 22 22 22 6 6 6 8 8 8 22 22 22 4 4 4 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 12 12 37 37 38 38 2 2 13 13 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 31 32 5 31 32 9 33 34 9 33 34 13 35 36 13 35 36 5 23 24 5 23 24 5 23 24 8 25 26 8 25 26 8 25 26 11 29 30 11 29 30 11 29 30 4 23 24 4 23 24 4 23 24 7 27 28 7 27 28 7 27 28 3 31 32 3 31 32 3 31 32 5 27 28 5 27 28 5 27 28 3 33 34 3 33 34 3 33 34 14 37 38 14 37 38 14 37 38 2 15 2 15 2 15 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 1 19 1 19 1 18 1 64.8058 -58.5715 -175.4533 -165.2938 71.329 -45.5528 -83.9644 155.7165 40.7433 146.2237 25.9045 -89.0686 136.9548 18.0657 -99.8476 -93.1536 147.9573 30.044 41.5102 164.9299 -75.4954 -81.2743 42.1454 161.72 157.6161 -78.9642 40.6104 -34.8884 -158.0548 83.5016 87.7311 -35.4353 -153.8789 -151.9428 84.8909 -33.5527 20.3847 -99.899 144.8006 -95.3978 144.3186 29.0182 143.2424 22.9588 -92.3416 -32.515 -156.4937 84.3319 89.8357 -34.143 -153.3174 -151.8421 84.1792 -34.9952 10.4201 -111.1362 129.637 -113.3284 125.1152 5.8885 128.7958 7.2395 -111.9872 -66.9576 57.7959 173.5545 51.4989 176.2525 -67.9889 172.5106 -62.7358 53.0228 15.2976 136.9749 -102.933 138.0858 -100.2369 19.8553 -102.5462 19.1312 139.2233 56.49 177.3573 -68.3384 178.3014 -60.8314 53.473 -68.0487 52.8185 167.1229 72.2455 -171.3861 -54.7447 -167.8224 -51.454 65.1874 -53.2115 63.157 179.7983 70.9623 -109.8295 -45.9092 133.2991 -164.1534 15.0549 11.5584 -167.6424 -167.6412 13.158 179.9909 -0.0487 -0.7779 179.1825 179.4862 1.8406 0.2937 -177.3519 0.4969 -179.4761 -179.4623 0.5647 0.4427 -179.5228 178.1122 -1.8532 -179.8901 0.2796 0.0835 -179.7468 179.4235 -0.7462 -0.6104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.18640319999986 AuxInfo=1/0/N:7,8,16,17,18,19,9,13,11,12,6,10,4,5,15,20,14,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,20.1/rA:42FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s3s5;s3s9;s3;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292157 0.000000 6.894803 3.536213 0.000000 6.741882 5.520644 3.157980 0.000000 7.543348 5.951918 2.534946 2.437414 0.000000 7.947102 6.177863 3.104299 1.542862 1.544647 0.000000 5.735611 5.860124 3.524027 1.549749 2.480315 2.420139 0.000000 6.194428 5.889435 2.993183 2.463107 1.550418 2.464934 1.540316 0.000000 6.419699 4.111406 2.517519 1.542183 3.176531 2.576642 2.559646 3.256871 0.000000 7.754731 5.011240 1.498865 3.282106 1.544431 2.560488 3.543025 2.572041 3.310539 0.000000 7.204294 3.484423 1.500236 2.620685 3.080123 2.858058 3.563125 3.630625 1.538842 2.503488 0.000000 7.429267 3.005639 1.501758 4.628206 3.852359 4.523784 4.964352 4.317637 3.760354 2.467446 2.473401 0.000000 6.433783 2.385699 2.466250 5.311451 4.746244 5.531395 5.318089 4.731352 4.351075 3.576043 3.428772 1.540555 0.000000 5.585865 1.213438 2.941029 5.102068 5.246380 5.716349 5.167562 5.016868 3.894545 4.348580 3.333890 2.511644 1.515763 0.000000 4.090415 2.366629 3.583503 4.999315 5.392619 5.877867 4.701392 4.733646 3.994785 4.864717 3.980925 3.633082 2.568676 1.495653 0.000000 3.604435 2.910843 4.943006 6.053811 6.719975 7.096304 5.728546 5.956012 4.999877 6.257127 5.151764 4.914078 3.744852 2.495899 1.404505 0.000000 3.606453 3.536991 3.357166 4.287067 4.544974 5.155542 3.631822 3.601783 3.687921 4.337982 3.944658 3.847846 3.052416 2.520220 1.402168 2.435925 0.000000 2.346115 4.275586 5.880702 6.480953 7.282420 7.649744 5.904756 6.267893 5.652156 7.067143 6.095963 6.062443 4.912644 3.786176 2.429867 1.395949 2.820861 0.000000 2.345999 4.726890 4.610724 4.844131 5.313936 5.867125 3.869802 4.064090 4.512190 5.420108 5.100408 5.225962 4.403595 3.801756 2.426917 2.817150 1.396814 2.461884 0.000000 1.333821 4.982099 5.704394 5.921816 6.643924 7.079573 5.067198 5.429682 5.409711 6.675590 6.036763 6.150345 5.136458 4.252073 2.756617 2.391719 2.393961 1.398683 1.397942 0.000000 7.151133 6.253730 4.203939 1.111650 3.393599 2.193281 2.194268 3.391098 2.167001 4.330890 3.429103 5.639147 6.317595 5.959698 5.785302 6.695423 5.113138 7.017667 5.501761 6.453713 0.000000 8.362902 6.956888 3.462205 3.360337 1.113338 2.188926 3.282816 2.194763 4.254826 2.154439 4.093829 4.606278 5.545597 6.214932 6.375961 7.718317 5.468491 8.244562 6.161287 7.530307 4.173302 0.000000 8.694707 6.092362 3.133701 2.213511 2.217967 1.099840 3.402603 3.412644 2.737241 2.657909 2.613984 4.372766 5.586938 5.804788 6.215998 7.438622 5.710483 8.145132 6.580906 7.735225 2.707921 2.760559 0.000000 8.549462 7.262017 4.178404 2.186225 2.189089 1.103199 2.824109 2.956158 3.499355 3.454476 3.939203 5.586667 6.589531 6.784847 6.852573 8.038352 6.022632 8.483263 6.576172 7.801156 2.407219 2.367406 1.762652 0.000000 4.677085 5.413114 3.739841 2.211370 3.348919 3.378887 1.101120 2.201934 2.657646 4.119929 3.774633 5.042614 5.094605 4.704116 3.979604 4.850308 2.887514 4.891218 2.919261 4.025776 2.740928 4.225598 4.251654 3.886282 0.000000 6.105757 6.928593 4.579675 2.190344 3.112488 2.887574 1.102732 2.189932 3.461992 4.412423 4.563598 6.034678 6.398782 6.242098 5.677120 6.610430 4.536695 6.619217 4.515031 5.650444 2.375960 3.647812 3.935434 2.869429 1.764385 0.000000 6.494521 6.894877 3.995853 3.327240 2.201005 3.166300 2.196016 1.099639 4.307903 3.346565 4.712806 5.228875 5.576051 5.952679 5.559225 6.729069 4.311126 6.892828 4.528785 5.901215 4.092700 2.328361 4.171204 3.331301 2.835686 2.354951 0.000000 5.560462 5.198774 2.639881 3.096257 2.200909 3.281397 2.183764 1.109480 3.411648 2.562547 3.578409 3.737601 3.863254 4.201999 3.864481 5.115848 2.716171 5.473478 3.309380 4.693791 4.105404 2.898979 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0.29027 0.51519 0.26391 0.51129 0.25288 0.50643 0.26568 0.51257 0.25187 0.51332 0.21919 0.50598 0.22388 0.51208 0.22675 0.51223 0.22217 1.6934 -0.5226 -2.2068 2.8303 -116.2990 -124.7071 -117.4310 -5.1094 -1.9910 -3.4076 3.1800 -5.2281 2.0480 -5.1094 -1.9910 -3.4076 -72.8740 -47.2939 -15.2425 -15.9224 24.2167 6.2773 -27.9372 -3.4428 -29.5817 -10.7501 -4259.1177 -2201.8717 -1020.5127 18.4661 385.3685 113.1783 22.2009 427.3680 66.0582 -1074.7833 -840.4965 -528.4225 82.2381 161.2321 29.3963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.18640319999986 AuxInfo=1/0/N:7,8,16,17,18,19,9,13,11,12,6,10,4,5,15,20,14,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,20.1/rA:42FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s3s5;s3s9;s3;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410355 0.000000 7.131862 3.956888 0.000000 6.718868 6.192861 3.216214 0.000000 8.195610 6.473977 2.555001 2.456937 0.000000 8.161574 6.758579 3.190931 1.550611 1.557751 0.000000 6.267826 6.624148 3.563625 1.558794 2.497786 2.410586 0.000000 7.136670 6.557127 3.007197 2.491509 1.565492 2.474217 1.560499 0.000000 6.050019 4.762946 2.580626 1.562235 3.201829 2.605296 2.615721 3.315845 0.000000 8.279642 5.370256 1.485973 3.296491 1.550056 2.604541 3.555624 2.578470 3.316443 0.000000 6.856236 3.857668 1.490600 2.670662 3.096836 2.960496 3.581406 3.632749 1.547981 2.482694 0.000000 7.567734 3.154593 1.483666 4.671791 3.862011 4.618007 4.962152 4.284520 3.813090 2.474664 2.481019 0.000000 6.653670 2.415462 2.555255 5.400356 4.918038 5.699094 5.426972 4.882729 4.398328 3.747354 3.382506 1.562416 0.000000 5.707429 1.271727 3.222021 5.466002 5.652179 6.089855 5.656970 5.527320 4.175383 4.657894 3.406362 2.588630 1.526380 0.000000 4.206988 2.406608 3.806520 5.224792 5.871326 6.178989 5.218019 5.398857 4.001572 5.230822 3.804032 3.676735 2.631743 1.501472 0.000000 3.693636 2.824639 5.055635 6.078343 7.084769 7.185750 6.185558 6.605221 4.762658 6.508096 4.752816 4.925602 3.902501 2.508426 1.423905 0.000000 3.697899 3.698627 3.716483 4.650967 5.276932 5.685218 4.268493 4.477259 3.779020 4.939174 3.924342 3.965377 3.067783 2.567242 1.421875 2.453600 0.000000 2.418916 4.228177 5.992767 6.413728 7.705706 7.706218 6.366642 7.011907 5.268088 7.372465 5.625286 6.087729 5.085880 3.814666 2.463561 1.406456 2.840868 0.000000 2.416795 4.861757 4.903755 5.060334 6.065761 6.311019 4.500494 5.034112 4.382737 6.018111 4.934277 5.334665 4.474842 3.855266 2.461705 2.835053 1.411006 2.473736 0.000000 1.406885 5.034381 5.894205 5.932578 7.229422 7.288327 5.593224 6.299698 5.073658 7.128478 5.670763 6.220223 5.277014 4.300668 2.800117 2.412115 2.416402 1.408469 1.405515 0.000000 6.866502 6.925828 4.262276 1.107395 3.416133 2.200820 2.191295 3.414895 2.170048 4.347862 3.492350 5.689115 6.380195 6.279834 5.906833 6.572609 5.350183 6.747031 5.542174 6.249826 0.000000 9.206763 7.409315 3.452463 3.387860 1.107908 2.194737 3.316906 2.219646 4.273243 2.136553 4.097336 4.585372 5.716012 6.600634 6.897445 8.148189 6.275771 8.780866 7.058465 8.267807 4.212461 0.000000 8.734947 6.632849 3.285784 2.237517 2.233187 1.106049 3.417450 3.443121 2.792363 2.736955 2.803746 4.563746 5.811772 6.154559 6.431972 7.379623 6.171791 8.023091 6.912263 7.786471 2.718777 2.735345 0.000000 8.794448 7.855686 4.256305 2.182311 2.191561 1.107714 2.756606 2.912129 3.527792 3.502641 4.055772 5.677247 6.749798 7.162132 7.169461 8.149317 6.566188 8.564654 7.054340 8.042199 2.416957 2.384006 1.780938 0.000000 5.190518 6.266771 3.799174 2.223661 3.382774 3.387402 1.106058 2.232656 2.737421 4.152158 3.794539 5.049773 5.195406 5.239200 4.547017 5.422942 3.464497 5.452364 3.480412 4.569841 2.725846 4.270567 4.296637 3.829802 0.000000 6.770618 7.714984 4.613948 2.188195 3.106985 2.834972 1.107524 2.200340 3.513346 4.410949 4.587342 6.030058 6.517794 6.748910 6.234468 7.130228 5.211940 7.171772 5.241484 6.287698 2.367502 3.664037 3.893183 2.736722 1.780846 0.000000 7.748820 7.566759 4.010331 3.360125 2.224236 3.171419 2.217425 1.105154 4.372214 3.363643 4.722906 5.190031 5.745496 6.491209 6.322874 7.537593 5.285391 7.861567 5.713134 7.026743 4.123196 2.375107 4.186478 3.271676 2.860627 2.367507 0.000000 6.659181 5.849947 2.609423 3.110217 2.192444 3.282137 2.207307 1.105279 3.459024 2.535406 3.527474 3.647844 3.999360 4.735485 4.632733 5.923141 3.691193 6.400972 4.394482 5.722031 4.114963 2.894834 4.101379 3.912669 2.401198 3.033783 1.787603 0.000000 6.298815 5.041612 3.473634 2.185910 4.093483 3.174758 3.472998 4.341907 1.109693 4.200718 2.133690 4.560355 5.151042 4.694094 4.504201 4.987795 4.494696 5.434309 4.972570 5.404438 2.288615 5.102019 3.094501 3.972614 3.575823 4.198554 5.361066 4.561677 0.000000 4.961305 4.451565 2.896309 2.185888 3.793659 3.464056 2.649245 3.466176 1.106307 3.873630 2.170134 3.959037 4.138275 3.721348 3.199566 3.908038 2.834373 4.272649 3.300428 3.979875 2.715655 4.895029 3.831332 4.323959 2.308093 3.585766 4.489772 3.373548 1.773249 0.000000 9.160168 5.692517 2.159658 3.803740 2.182353 2.824399 4.382013 3.536586 3.775131 1.121404 2.755615 2.851225 4.339721 5.201099 5.947121 7.149614 5.843541 8.097569 6.958975 7.981642 4.735858 2.469920 2.529357 3.657433 5.069544 5.159699 4.257540 3.638815 4.446029 4.529336 0.000000 8.661581 5.679775 2.101721 4.214259 2.163348 3.531695 4.146493 2.858194 4.272213 1.107362 3.413050 2.586800 3.697648 4.888571 5.534100 6.899307 5.177078 7.789695 6.301047 7.498193 5.290194 2.386366 3.765228 4.294436 4.664689 4.957333 3.397116 2.570318 5.221359 4.661341 1.793626 0.000000 6.548318 2.899882 2.113510 3.569767 4.164056 4.042962 4.428115 4.561977 2.149958 3.380549 1.105674 2.493507 3.060527 2.687449 3.201944 3.983837 3.704768 4.992851 4.767045 5.291804 4.269231 5.161698 3.822099 5.125513 4.420329 5.460579 5.661178 4.282814 2.423051 2.413201 3.601383 4.169861 0.000000 7.886880 4.514624 2.143602 3.002539 3.228544 2.847110 4.173750 4.165967 2.190680 2.605921 1.118899 2.986454 4.174972 4.284165 4.841961 5.712340 5.041331 6.615878 6.036186 6.727814 3.687163 4.059321 2.280549 3.880513 4.599646 5.058475 5.191729 4.255104 2.415572 3.087402 2.408269 3.627632 1.775322 0.000000 8.424050 4.050318 2.114271 5.279376 3.945461 4.963281 5.428985 4.459408 4.665762 2.464350 3.357439 1.105551 2.158621 3.493144 4.593479 5.892864 4.746346 7.041603 6.107861 7.095455 6.344552 4.431952 4.929014 5.939513 5.624988 6.434531 5.202563 3.812730 5.473655 4.872037 2.759707 2.140035 3.541818 3.685619 0.000000 8.068245 2.860170 2.165793 5.116317 4.515778 5.019294 5.682375 5.150749 4.083088 3.095592 2.586246 1.113547 2.180987 2.769703 4.046283 5.090760 4.633554 6.352870 5.989865 6.696969 6.040089 5.222470 4.724888 6.098723 5.803828 6.744599 6.103845 4.635792 4.596600 4.356650 3.102187 3.380223 2.319732 2.801014 1.782271 0.000000 7.433682 2.590201 3.460846 6.459094 5.792824 6.647784 6.496053 5.843500 5.445016 4.491994 4.309751 2.159175 1.107550 2.116327 3.380091 4.481074 3.975276 5.733617 5.348646 6.055767 7.447647 6.489771 6.683602 7.697579 6.282548 7.579078 6.643911 4.934997 6.143326 5.221747 4.947254 4.280568 3.903794 4.964937 2.384076 2.486367 0.000000 6.322864 3.325139 2.767609 5.340292 4.737115 5.687590 5.051042 4.404558 4.566382 3.776028 3.810063 2.184131 1.101508 2.202783 2.752663 4.127781 2.687469 5.102931 4.021326 5.021215 6.349175 5.494644 5.999853 6.661779 4.744086 6.092971 5.144184 3.392071 5.461455 4.175872 4.584010 3.551791 3.710051 4.703587 2.508157 3.088498 1.789998 0.000000 4.594873 2.463440 5.487679 6.733942 7.698238 7.752923 7.018853 7.393771 5.299791 6.972078 5.090637 5.158180 4.175311 2.668381 2.165751 1.094651 3.434417 2.181889 3.929309 3.417599 7.215523 8.753266 7.804953 8.759437 6.341025 7.994368 8.372930 6.721692 5.386623 4.592857 7.482162 7.383278 4.155900 5.924972 6.134968 5.100954 4.563496 4.630813 0.000000 4.578265 4.048607 3.079849 4.255738 4.447112 5.086269 3.698959 3.599038 3.624591 4.123596 3.639803 3.432066 2.726473 2.803390 2.186577 3.448452 1.093925 3.934319 2.165668 3.407569 5.102563 5.377725 5.649248 5.948303 3.045976 4.671401 4.360753 2.700717 4.538305 2.862544 5.113787 4.238833 3.680897 4.732287 4.051221 4.294639 3.694848 2.087825 4.339212 0.000000 2.641891 4.903033 6.990051 7.276040 8.709893 8.610908 7.303652 8.039624 6.107363 8.385556 6.507410 7.055675 6.056279 4.699959 3.465731 2.192315 3.934184 1.093692 3.453553 2.172878 7.502953 9.796371 8.882414 9.449618 6.383302 8.058439 8.891084 7.468365 6.124160 5.149117 9.064200 8.840309 5.807314 7.438520 8.032642 7.225217 6.631475 6.139853 2.549877 5.027542 0.000000 2.639692 5.841961 5.292138 5.062556 6.015737 6.305737 4.209423 4.775460 4.716763 6.201447 5.430386 5.888088 5.140942 4.757016 3.462968 3.928334 2.193997 3.453999 1.093679 2.170238 5.498716 6.932012 7.050067 6.915614 3.131970 4.780094 5.278095 4.213998 5.384933 3.680929 7.212957 6.428357 5.459559 6.510924 6.554956 6.656568 6.041653 4.516112 5.022717 2.520130 4.338557 0.000000 0.4796077 0.2368272 0.1825821 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12326 LenP2D= 39905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.56D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -889.255099795686 -889.387147333187 -0.132047537501 -889.556634284410 -0.169486951223 -887.846244862535 1.710389421875 -889.423569742780 -1.577324880245 -889.622101258856 -0.198531516076 -889.629640153065 -0.007538894209 -889.630174069792 -0.000533916727 -889.630335174662 -0.000161104869 -889.630524819378 -0.000189644717 -889.630527049361 -0.000002229983 -889.630526307677 0.000000741684 -889.630528397191 -0.000002089514 -889.630528565634 -0.000000168443 -889.630528567040 -0.000000001406 -889.630528567293 -0.000000000254 -889.630528567280 0.000000000014 -889.630528567313 -0.000000000033 -889.630528567 18 8.859155167934e+02 -5.354841626536e+03 1.939337259128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. 6.66227545e-01 -2.05612013e-01 -8.68211833e-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 9 8 7 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 -0.035830765 -0.045607847 0.012888903 0.015152540 0.054979906 0.051809497 0.016699753 0.012858261 -0.007579228 0.002136168 -0.008740886 0.006759495 0.006149752 0.001950326 -0.009998293 0.002915662 -0.005422399 0.003115424 0.000065750 -0.005766401 0.005366687 -0.006598319 -0.000803899 -0.006586843 -0.003067044 0.007371448 0.009169045 -0.008613064 -0.004328472 -0.002131719 -0.008594959 0.000972487 0.007077193 -0.002623062 0.001776893 -0.003113657 -0.000228404 0.002142973 -0.014583169 -0.019947134 -0.046576939 -0.045398878 0.004988618 0.008001869 -0.000662128 -0.002394181 0.008161850 0.006075083 0.008216969 -0.004975510 -0.012936079 -0.001989474 0.003545434 0.002231084 0.002696119 -0.001345122 -0.001153597 0.021939848 0.027979686 -0.007936131 -0.001470737 0.000905735 -0.002268766 -0.001111029 0.003703605 0.001615597 0.002742614 0.001654887 -0.000484140 -0.000090489 -0.003304842 0.000301185 -0.001085931 0.000135761 0.002510509 0.001998722 -0.002782909 -0.000569829 -0.000274526 -0.002974864 -0.002210607 0.006687068 -0.002466572 -0.002971247 0.001303749 0.001713915 0.000330170 0.003134938 0.001631955 -0.000289532 0.002955108 0.003185568 0.001399840 0.000419141 0.000585628 0.003394132 0.002019222 -0.006075843 -0.004909988 0.001473394 0.002007662 -0.002353504 0.000688439 -0.003427337 0.001738438 -0.000377897 -0.003848767 -0.000073154 -0.000166177 0.001912593 0.002678960 0.002101829 0.000736553 0.002661338 0.000633434 0.001410056 -0.000094263 -0.007656221 0.005852006 0.005447143 -0.003609937 -0.002336835 0.001502693 -0.001389485 -0.004391613 0.000232337 0.054979906 0.011943669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -889.651599843902 -889.651609670004 -0.000009826103 -889.651609629150 0.000000040854 -889.651609714051 -0.000000084900 -889.651609719695 -0.000000005644 -889.651609720947 -0.000000001252 -889.651609721102 -0.000000000156 -889.651609721107 -0.000000000005 -889.651609721 8 8.851070967273e+02 -5.272808066313e+03 1.898742142844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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 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 -24.284378 -18.751947 -13.989948 -10.005699 -9.989494 -9.932129 -9.930411 -9.929866 -9.929524 -9.929279 -9.927705 -9.917509 -9.915195 -9.905144 -9.897192 -9.893783 -9.885098 -9.884628 -9.883217 -9.881404 -1.113227 -0.946390 -0.838775 -0.802806 -0.754967 -0.714832 -0.702996 -0.695506 -0.691365 -0.640463 -0.623273 -0.599274 -0.589191 -0.578457 -0.560176 -0.521397 -0.506894 -0.487552 -0.483665 -0.473307 -0.451653 -0.443287 -0.439026 -0.420866 -0.419489 -0.412531 -0.402367 -0.400361 -0.395524 -0.393243 -0.384192 -0.376911 -0.364318 -0.360382 -0.357356 -0.344949 -0.338506 -0.334669 -0.324485 -0.322316 -0.312766 -0.311409 -0.305414 -0.296858 -0.284108 -0.279584 -0.273707 -0.267699 -0.263798 -0.259268 -0.249942 -0.235444 -0.203519 -0.165572 -0.099150 -0.060466 -0.014119 0.038619 0.065949 0.075358 0.081068 0.086685 0.093671 0.103548 0.104070 0.108867 0.112452 0.115381 0.122050 0.123348 0.131640 0.138154 0.138495 0.141567 0.149406 0.149420 0.152116 0.154300 0.161538 0.163175 0.169678 0.177552 0.181784 0.189602 0.194862 0.204030 0.205417 0.212862 0.222354 0.226651 0.231703 0.235659 0.243097 0.258834 0.261374 0.263389 0.273914 0.280788 0.283736 0.287046 0.291519 0.301746 0.304987 0.307980 0.319815 0.325748 0.329551 0.334556 0.337900 0.344409 0.354028 0.358331 0.361196 0.368214 0.369002 0.375876 0.378185 0.385463 0.388492 0.395210 0.405415 0.408314 0.411474 0.422317 0.432499 0.444821 0.447358 0.456328 0.460995 0.463156 0.467009 0.472160 0.484469 0.489133 0.496128 0.499244 0.510570 0.524473 0.533218 0.545619 0.554788 0.571082 0.573711 0.582534 0.603330 0.605838 0.625109 0.634718 0.636656 0.649550 0.666699 0.717105 0.728980 0.733169 0.770783 0.784674 0.821364 0.834272 0.875975 0.878497 0.889336 0.891922 0.905070 0.907939 0.934794 0.936721 0.957375 0.971240 0.980652 0.983310 0.992116 1.006664 1.011678 1.028000 1.042597 1.047532 1.077518 1.086336 1.091751 1.102279 1.116086 1.140577 1.152342 1.157001 1.168817 1.178233 1.181172 1.203507 1.206002 1.234111 1.248547 1.258577 1.275050 1.317619 1.348788 1.383007 1.411168 1.437451 1.472785 1.487091 1.542398 1.623518 1.745325 1.920742 22.273862 22.460906 22.473841 22.541077 22.548929 22.561905 22.577290 22.591928 22.650426 22.659089 22.661642 22.665640 22.677201 22.690986 22.704659 22.714188 22.761488 31.553290 41.565877 52.979683 37.167837 29.116965 22.049213 15.957582 15.955933 15.954094 15.954165 15.954320 15.953563 15.958544 15.954600 15.958096 15.958071 15.955008 15.958658 15.959322 15.957131 15.957200 15.957907 15.957960 3.670461 2.601904 1.698739 1.573351 1.331700 1.681037 1.654503 1.403896 1.587590 1.448104 1.475854 1.458184 1.681260 1.529125 1.615044 1.390658 1.272049 1.773317 1.811993 1.326329 1.351502 1.122215 1.471485 1.207758 1.123735 1.208264 2.037214 1.201967 1.212310 1.193266 1.193136 1.592380 1.250165 1.691329 1.440935 1.903834 1.374030 1.486073 1.450490 1.389062 1.397514 1.941400 1.440092 1.512969 1.319224 1.282668 1.321345 1.356169 1.267775 1.310497 1.172963 1.725473 2.316430 1.706607 1.855098 1.397176 1.849658 2.260355 1.429278 1.212646 1.216008 1.369239 1.201189 1.252664 1.163485 1.451113 1.213093 1.428544 1.351166 1.184701 1.348125 1.325226 1.232592 1.188615 1.228917 1.344561 1.320608 1.142142 1.165099 1.456630 1.375998 1.376820 1.355779 1.337053 1.326227 1.356010 1.531787 1.228554 1.281517 1.496932 1.363859 1.445500 1.818195 1.447339 1.442138 1.361776 1.372028 1.603538 1.428804 1.161234 1.330536 1.522087 1.628217 1.671669 1.544748 1.569997 1.857993 1.819722 1.635927 1.681249 1.641997 1.751200 1.976587 1.859540 1.686630 1.901431 1.799563 1.929202 1.939786 2.003961 1.789222 1.969126 2.189816 1.943531 2.158147 2.536473 2.622603 2.346769 2.509206 2.172402 1.880725 2.118238 2.064581 2.138435 2.256510 2.004700 2.249037 2.262061 1.877482 1.897309 2.198898 2.020762 1.892773 2.062251 1.737930 3.174594 2.139100 1.785514 1.907179 2.183593 2.201691 2.183773 2.257979 2.027969 2.398916 2.546414 2.289015 2.537631 2.892180 2.966549 3.118942 2.780944 2.755748 2.748705 2.955729 2.944614 3.040963 2.949010 2.963391 2.938679 3.022771 2.845299 2.947853 2.953767 2.992384 2.936579 2.904323 2.966325 3.065329 2.981005 2.769197 2.733877 2.726417 2.812308 2.775911 2.751105 2.816487 2.770955 2.775651 2.752874 2.806334 2.757619 2.887111 2.788278 2.770878 2.855044 2.854035 2.908053 3.179374 3.026856 3.023265 3.875526 5.112349 6.414712 57.408049 57.410962 57.418903 57.405354 57.405959 57.412433 57.402656 57.407875 57.393655 57.393457 57.399522 57.397609 57.394159 57.383795 57.381565 57.375226 57.382106 80.072524 105.841931 135.434958 8.851070967273D+02 PT8088.300S Wed Mar 7 21:41:55 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 F O N 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 -0.166433 -0.185962 -0.100271 -0.075327 -0.104309 -0.500215 -0.519507 -0.446849 -0.428390 -0.460506 -0.407746 -0.381079 -0.512881 0.080977 0.310403 -0.354803 -0.265323 -0.397202 -0.428908 0.328310 0.219763 0.216971 0.209305 0.222349 0.231880 0.223671 0.217639 0.213349 0.201806 0.224847 0.195744 0.218953 0.241384 0.193754 0.220900 0.235832 0.227892 0.235566 0.267495 0.270140 0.261178 0.265605 0.00000 -9.93213 -9.93041 -9.92987 -9.92952 -9.92928 -9.92770 -9.91751 -9.91520 -9.90514 -9.89719 -9.89378 -9.88510 -9.88463 -9.88322 -9.88140 -1.11323 -0.94639 -0.83878 -0.80281 -0.75497 -0.71483 -0.70300 -0.69551 -0.69136 -0.64046 -0.62327 -0.59927 -0.58919 -0.57846 -0.56018 -0.52140 -0.50689 -0.48755 -0.48366 -0.47331 -0.45165 -0.44329 -0.43903 -0.42087 -0.41949 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0.62511 0.63472 0.63666 0.64955 0.66670 0.71711 0.72898 0.73317 0.77078 0.78467 0.82136 0.83427 0.87597 0.87850 0.88934 0.89192 0.90507 0.90794 0.93479 0.93672 0.95738 0.97124 0.98065 0.98331 0.99212 1.00666 1.01168 1.02800 1.04260 1.04753 1.07752 1.08634 1.09175 1.10228 1.11609 1.14058 1.15234 1.15700 1.16882 1.17823 1.18117 1.20351 1.20600 1.23411 1.24855 1.25858 1.27505 1.31762 1.34879 1.38301 1.41117 1.43745 1.47279 1.48709 1.54240 1.62352 1.74533 1.92074 22.27386 22.46091 22.47384 22.54108 22.54893 22.56190 22.57729 22.59193 22.65043 22.65909 22.66164 22.66564 22.67720 22.69099 22.70466 22.71419 22.76149 31.55329 41.56588 52.97968 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 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 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0.12761 0.01588 -0.03990 0.00174 0.01434 -0.03544 -0.02371 -0.00044 0.00377 -0.02538 -0.02649 0.00932 0.11475 -0.00689 0.01773 -0.02654 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.13099 0.86132 1.02647 0.91630 1.30839 1.25002 1.35724 0.45636 0.41596 0.47474 1.13254 0.85914 0.97476 0.86843 1.08013 1.08571 1.19881 0.39296 0.26180 0.37395 1.15936 0.83092 0.82537 0.75273 1.06696 1.04129 0.90889 0.23971 0.21532 0.03619 1.17438 0.81412 0.72524 0.57060 0.84487 0.86061 0.89245 0.01359 0.06414 0.11247 1.17438 0.81406 0.72528 0.57836 0.87765 0.84967 0.87292 0.08914 0.02487 0.09381 1.17433 0.81414 0.72460 0.64986 0.88518 0.91590 0.84969 0.15420 0.23054 0.08475 1.17435 0.81417 0.72588 0.63371 0.90348 0.89562 0.84274 0.20614 0.20339 0.08360 1.17432 0.81422 0.72396 0.63740 0.87842 0.89594 0.87511 0.13577 0.16075 0.14855 1.17431 0.81413 0.72396 0.65610 0.90726 0.85380 0.89236 0.17499 0.06094 0.15500 1.17438 0.81412 0.73439 0.63569 0.83756 0.88822 0.88989 0.14804 0.12438 0.19781 1.17435 0.81414 0.73169 0.64801 0.93445 0.90759 0.78146 0.20269 0.14961 0.05446 1.17435 0.81420 0.73448 0.63918 0.85198 0.83979 0.92900 0.06179 0.12853 0.19679 1.17427 0.81408 0.72600 0.66022 0.86572 0.94170 0.87445 0.08849 0.19153 0.15084 1.17465 0.81374 0.79138 0.38402 0.75331 0.84340 0.85479 0.14078 0.07202 0.09286 1.17436 0.81387 0.75362 0.46445 0.84116 0.90306 0.86224 0.08240 -0.20434 -0.02241 1.17441 0.81401 0.75630 0.55767 0.80764 0.95254 0.83973 0.13327 0.17984 0.12011 1.17441 0.81393 0.75584 0.57146 0.82918 0.90736 0.86541 0.17270 0.02208 0.20304 1.17434 0.81413 0.74958 0.55804 0.85808 0.89241 0.88282 0.20833 0.03100 0.19921 1.17433 0.81411 0.74924 0.54628 0.83497 0.94701 0.85329 0.15536 0.18805 0.13003 1.17457 0.81394 0.78575 0.32833 0.79966 0.81033 0.86217 0.09850 -0.04354 0.04162 0.51962 0.26872 0.51824 0.27029 0.51528 0.27771 0.51545 0.27450 0.51617 0.27761 0.51610 0.27274 0.51671 0.27313 0.51359 0.26924 0.51419 0.29285 0.51505 0.26937 0.51231 0.30222 0.51826 0.26684 0.51775 0.25037 0.51291 0.29415 0.51668 0.27077 0.51179 0.25637 0.50597 0.26702 0.51448 0.26770 0.50867 0.20689 0.51290 0.22937 0.50898 0.23054 0.50899 0.22997 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 F O N 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 -0.197793 -0.228207 -0.076745 -0.072465 -0.100152 -0.483196 -0.483078 -0.444437 -0.412850 -0.444488 -0.398441 -0.370098 -0.487294 0.079041 0.331579 -0.335524 -0.315418 -0.367952 -0.392662 0.328643 0.211655 0.211469 0.207008 0.210051 0.206223 0.211156 0.210162 0.217170 0.192963 0.215572 0.185469 0.214904 0.231886 0.192946 0.212556 0.231847 0.227007 0.217816 0.284440 0.257726 0.260474 0.261038 0.00000 7.40175094e-01 -4.77552793e-01 -6.87184162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8813 -1.2138 -1.7466 2.8396 -119.0154 -130.2558 -114.8298 -2.3719 -0.6266 -0.3523 2.3516 -8.8888 6.5372 -2.3719 -0.6266 -0.3523 -46.5994 -89.5810 -18.3589 -4.9486 11.7961 -6.5762 -25.6259 6.6361 -25.3358 -18.0049 -4612.1514 -2418.3562 -1230.1655 182.5446 586.2670 322.6090 76.5610 572.1324 118.9320 -1131.1153 -926.4491 -565.9979 119.5797 222.3048 53.2748 0 -889.6516097 9.466E-9 1.895E-5 1.7483517,-6.6086081,4.8602565,-1.7634711,-0.4658418,-0.2619524 C01 [X(C17H22F1N1O1)] 0.7401751 -0.4775528 -0.6871842 @ -0.000042092 -0.000054638 0.000020829 0.000013934 -0.000008060 -0.000001336 0.000045422 -0.000018766 0.000021451 -0.000024978 0.000028830 0.000019808 0.000018577 -0.000028968 -0.000000270 -0.000007633 -0.000004703 -0.000001270 0.000002181 -0.000005311 -0.000017849 -0.000005799 -0.000001018 0.000000684 0.000024755 -0.000016096 -0.000000500 -0.000039510 0.000008257 0.000003443 -0.000014754 0.000012048 -0.000012926 -0.000072140 0.000046445 -0.000026627 0.000092207 -0.000023173 -0.000002522 -0.000043342 0.000024606 0.000007819 0.000002224 -0.000008104 0.000000297 0.000005305 0.000015520 -0.000006897 -0.000001302 -0.000020496 -0.000010283 -0.000010950 -0.000009750 -0.000006503 0.000008311 0.000012230 -0.000007917 0.000034619 0.000068986 -0.000027950 -0.000009813 -0.000003187 0.000003898 -0.000000863 0.000002188 0.000007358 0.000004917 0.000005301 0.000005865 0.000003038 -0.000001950 0.000008160 -0.000000091 0.000003762 0.000001557 0.000000882 -0.000001734 0.000009471 0.000004528 -0.000004158 0.000004091 -0.000000856 0.000001126 0.000000309 0.000002052 0.000012989 0.000006485 -0.000007203 -0.000016998 0.000009446 0.000009900 0.000003082 0.000005894 0.000006695 -0.000005859 0.000008372 -0.000006464 -0.000007746 -0.000008103 0.000009920 -0.000007758 0.000003906 0.000008153 0.000000960 0.000001741 0.000008951 -0.000010984 -0.000002117 -0.000010716 0.000006101 -0.000003235 -0.000006317 -0.000004176 -0.000001479 -0.000001449 0.000002951 -0.000005398 0.000006798 0.000008595 -0.000004271 -0.000001277 0.000003586 -0.000002903 -0.000005820 -0.000003930 -0.000000529 253.18640319999986 AuxInfo=1/0/N:7,8,16,17,18,19,9,13,11,12,6,10,4,5,15,20,14,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,20.1/rA:42FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s3s5;s3s9;s3;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000262138 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.18640319999986 0 1 AuxInfo=1/0/N:7,8,16,17,18,19,9,13,11,12,6,10,4,5,15,20,14,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,20.1/rA:42FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s3s5;s3s9;s3;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12430.inp" -scrdir="/scratch/" chk=000262138-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262138 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 19 16 14 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 18.9984033 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000435 0.000094 0.102888 0.026708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.247805e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.3072183072 244 568 244 74 74 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 42 42 42 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 0 253.18640319999986 AuxInfo=1/0/N:7,8,16,17,18,19,9,13,11,12,6,10,4,5,15,20,14,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,20.1/rA:42FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s3s5;s3s9;s3;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410355 0.000000 7.131862 3.956888 0.000000 6.718868 6.192861 3.216214 0.000000 8.195609 6.473976 2.555001 2.456937 0.000000 8.161575 6.758579 3.190931 1.550611 1.557751 0.000000 6.267827 6.624148 3.563626 1.558794 2.497787 2.410586 0.000000 7.136671 6.557128 3.007197 2.491509 1.565491 2.474217 1.560499 0.000000 6.050020 4.762946 2.580626 1.562235 3.201829 2.605296 2.615722 3.315846 0.000000 8.279642 5.370255 1.485973 3.296491 1.550056 2.604542 3.555625 2.578470 3.316443 0.000000 6.856236 3.857668 1.490600 2.670661 3.096835 2.960496 3.581406 3.632749 1.547981 2.482694 0.000000 7.567734 3.154593 1.483666 4.671791 3.862011 4.618007 4.962153 4.284520 3.813090 2.474664 2.481019 0.000000 6.653670 2.415462 2.555254 5.400355 4.918037 5.699094 5.426972 4.882729 4.398328 3.747353 3.382505 1.562417 0.000000 5.707428 1.271727 3.222020 5.466002 5.652179 6.089856 5.656971 5.527320 4.175383 4.657893 3.406362 2.588630 1.526380 0.000000 4.206988 2.406609 3.806519 5.224792 5.871325 6.178989 5.218019 5.398857 4.001572 5.230821 3.804032 3.676735 2.631743 1.501472 0.000000 3.693635 2.824640 5.055635 6.078343 7.084768 7.185750 6.185558 6.605222 4.762658 6.508096 4.752816 4.925603 3.902501 2.508426 1.423905 0.000000 3.697899 3.698627 3.716483 4.650967 5.276932 5.685218 4.268494 4.477260 3.779020 4.939174 3.924342 3.965378 3.067783 2.567241 1.421875 2.453600 0.000000 2.418916 4.228177 5.992767 6.413728 7.705705 7.706218 6.366642 7.011907 5.268088 7.372465 5.625285 6.087729 5.085879 3.814665 2.463561 1.406455 2.840867 0.000000 2.416795 4.861757 4.903755 5.060334 6.065761 6.311019 4.500495 5.034112 4.382737 6.018111 4.934277 5.334665 4.474842 3.855265 2.461704 2.835052 1.411006 2.473736 0.000000 1.406884 5.034382 5.894205 5.932578 7.229422 7.288327 5.593225 6.299698 5.073659 7.128478 5.670763 6.220224 5.277014 4.300668 2.800117 2.412115 2.416402 1.408470 1.405514 0.000000 6.866502 6.925829 4.262277 1.107396 3.416133 2.200821 2.191294 3.414895 2.170049 4.347863 3.492351 5.689116 6.380194 6.279834 5.906833 6.572609 5.350183 6.747030 5.542174 6.249826 0.000000 9.206763 7.409315 3.452464 3.387860 1.107909 2.194737 3.316907 2.219646 4.273243 2.136554 4.097336 4.585373 5.716011 6.600635 6.897445 8.148190 6.275771 8.780866 7.058466 8.267807 4.212461 0.000000 8.734946 6.632849 3.285784 2.237516 2.233187 1.106049 3.417450 3.443121 2.792362 2.736956 2.803746 4.563745 5.811772 6.154559 6.431971 7.379622 6.171791 8.023090 6.912263 7.786471 2.718777 2.735344 0.000000 8.794448 7.855687 4.256305 2.182311 2.191562 1.107714 2.756606 2.912129 3.527793 3.502642 4.055772 5.677247 6.749797 7.162132 7.169460 8.149317 6.566188 8.564654 7.054340 8.042199 2.416957 2.384006 1.780938 0.000000 5.190518 6.266771 3.799173 2.223661 3.382774 3.387402 1.106058 2.232656 2.737421 4.152158 3.794538 5.049773 5.195405 5.239199 4.547016 5.422941 3.464497 5.452363 3.480412 4.569841 2.725846 4.270568 4.296636 3.829802 0.000000 6.770619 7.714985 4.613948 2.188195 3.106985 2.834972 1.107524 2.200340 3.513346 4.410949 4.587343 6.030058 6.517794 6.748910 6.234468 7.130228 5.211940 7.171772 5.241485 6.287699 2.367502 3.664037 3.893182 2.736722 1.780846 0.000000 7.748820 7.566759 4.010331 3.360125 2.224236 3.171420 2.217426 1.105154 4.372215 3.363644 4.722906 5.190031 5.745495 6.491208 6.322874 7.537593 5.285392 7.861567 5.713134 7.026742 4.123196 2.375108 4.186478 3.271676 2.860627 2.367507 0.000000 6.659182 5.849948 2.609423 3.110217 2.192443 3.282137 2.207308 1.105279 3.459024 2.535406 3.527474 3.647845 3.999360 4.735485 4.632733 5.923141 3.691194 6.400973 4.394482 5.722032 4.114963 2.894834 4.101378 3.912669 2.401198 3.033783 1.787603 0.000000 6.298816 5.041613 3.473635 2.185910 4.093483 3.174759 3.472998 4.341908 1.109694 4.200719 2.133690 4.560355 5.151042 4.694095 4.504202 4.987795 4.494696 5.434309 4.972570 5.404439 2.288615 5.102019 3.094500 3.972614 3.575823 4.198554 5.361066 4.561677 0.000000 4.961305 4.451566 2.896309 2.185888 3.793659 3.464056 2.649245 3.466177 1.106307 3.873630 2.170134 3.959038 4.138275 3.721348 3.199566 3.908038 2.834373 4.272649 3.300428 3.979875 2.715655 4.895029 3.831331 4.323959 2.308092 3.585766 4.489772 3.373548 1.773250 0.000000 9.160167 5.692517 2.159658 3.803739 2.182353 2.824398 4.382013 3.536585 3.775130 1.121404 2.755615 2.851225 4.339721 5.201099 5.947121 7.149614 5.843541 8.097568 6.958975 7.981642 4.735858 2.469920 2.529357 3.657433 5.069543 5.159698 4.257540 3.638815 4.446029 4.529336 0.000000 8.661581 5.679775 2.101721 4.214259 2.163348 3.531696 4.146494 2.858194 4.272214 1.107362 3.413050 2.586800 3.697648 4.888571 5.534100 6.899308 5.177078 7.789695 6.301047 7.498194 5.290195 2.386366 3.765228 4.294436 4.664689 4.957333 3.397116 2.570318 5.221360 4.661342 1.793626 0.000000 6.548318 2.899882 2.113511 3.569767 4.164056 4.042962 4.428115 4.561977 2.149958 3.380549 1.105674 2.493506 3.060527 2.687449 3.201945 3.983837 3.704768 4.992851 4.767045 5.291805 4.269232 5.161698 3.822099 5.125514 4.420329 5.460579 5.661179 4.282815 2.423052 2.413202 3.601382 4.169861 0.000000 7.886881 4.514624 2.143603 3.002539 3.228544 2.847110 4.173750 4.165967 2.190681 2.605921 1.118900 2.986454 4.174972 4.284166 4.841962 5.712341 5.041331 6.615878 6.036186 6.727815 3.687164 4.059321 2.280549 3.880514 4.599646 5.058475 5.191730 4.255105 2.415573 3.087403 2.408269 3.627632 1.775322 0.000000 8.424050 4.050317 2.114271 5.279376 3.945460 4.963281 5.428986 4.459408 4.665762 2.464349 3.357439 1.105551 2.158621 3.493144 4.593479 5.892864 4.746346 7.041603 6.107861 7.095455 6.344552 4.431952 4.929014 5.939513 5.624987 6.434531 5.202563 3.812730 5.473656 4.872037 2.759707 2.140034 3.541818 3.685619 0.000000 8.068245 2.860169 2.165793 5.116316 4.515777 5.019294 5.682376 5.150748 4.083088 3.095591 2.586245 1.113546 2.180986 2.769703 4.046283 5.090761 4.633554 6.352869 5.989865 6.696969 6.040090 5.222469 4.724887 6.098723 5.803827 6.744599 6.103844 4.635792 4.596600 4.356650 3.102187 3.380222 2.319731 2.801013 1.782271 0.000000 7.433681 2.590200 3.460846 6.459094 5.792823 6.647784 6.496053 5.843499 5.445015 4.491993 4.309750 2.159176 1.107550 2.116327 3.380091 4.481074 3.975275 5.733616 5.348645 6.055766 7.447647 6.489771 6.683602 7.697579 6.282547 7.579078 6.643911 4.934997 6.143326 5.221747 4.947254 4.280568 3.903794 4.964937 2.384077 2.486367 0.000000 6.322864 3.325139 2.767608 5.340291 4.737114 5.687590 5.051042 4.404558 4.566382 3.776027 3.810063 2.184131 1.101508 2.202784 2.752664 4.127782 2.687469 5.102932 4.021327 5.021216 6.349175 5.494644 5.999853 6.661779 4.744085 6.092970 5.144183 3.392071 5.461455 4.175873 4.584010 3.551791 3.710052 4.703587 2.508156 3.088498 1.789998 0.000000 4.594873 2.463441 5.487679 6.733942 7.698238 7.752923 7.018854 7.393771 5.299791 6.972077 5.090637 5.158180 4.175311 2.668381 2.165751 1.094652 3.434417 2.181889 3.929309 3.417600 7.215523 8.753266 7.804953 8.759437 6.341025 7.994369 8.372930 6.721692 5.386624 4.592857 7.482162 7.383278 4.155900 5.924971 6.134968 5.100953 4.563495 4.630813 0.000000 4.578265 4.048607 3.079848 4.255738 4.447112 5.086269 3.698960 3.599039 3.624591 4.123596 3.639803 3.432066 2.726472 2.803390 2.186576 3.448451 1.093925 3.934319 2.165668 3.407568 5.102564 5.377726 5.649248 5.948303 3.045976 4.671401 4.360754 2.700718 4.538306 2.862544 5.113787 4.238834 3.680897 4.732288 4.051221 4.294639 3.694847 2.087825 4.339212 0.000000 2.641891 4.903034 6.990051 7.276041 8.709894 8.610908 7.303653 8.039625 6.107363 8.385556 6.507411 7.055676 6.056279 4.699959 3.465732 2.192315 3.934184 1.093693 3.453553 2.172879 7.502953 9.796371 8.882414 9.449618 6.383302 8.058440 8.891085 7.468366 6.124161 5.149118 9.064200 8.840310 5.807314 7.438520 8.032642 7.225217 6.631475 6.139854 2.549878 5.027543 0.000000 2.639693 5.841962 5.292138 5.062556 6.015737 6.305737 4.209423 4.775459 4.716763 6.201447 5.430386 5.888089 5.140942 4.757016 3.462968 3.928335 2.193998 3.454000 1.093680 2.170238 5.498715 6.932012 7.050066 6.915614 3.131969 4.780094 5.278095 4.213998 5.384934 3.680929 7.212957 6.428357 5.459559 6.510924 6.554956 6.656568 6.041652 4.516113 5.022718 2.520130 4.338558 0.000000 C17H22FNO 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 0 253.18640319999986 AuxInfo=1/0/N:7,8,16,17,18,19,9,13,11,12,6,10,4,5,15,20,14,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,20.1/rA:42FO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s4;s3s5;s3s9;s3;s12;s2s13;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4796077 0.2368272 0.1825821 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= 13530 NPrTT= 68382 LenC2= 12326 LenP2D= 39905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.56D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 238 238 239 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -889.282421780499 -889.407645071168 -0.125223290668 -889.532549162638 -0.124904091470 -886.256549637749 3.275999524889 -889.290956525523 -3.034406887774 -889.631062908086 -0.340106382563 -889.649015958517 -0.017953050431 -889.650753386066 -0.001737427549 -889.651335376870 -0.000581990804 -889.651349323147 -0.000013946277 -889.651353614794 -0.000004291647 -889.651579807616 -0.000226192823 -889.651583637205 -0.000003829589 -889.651582743136 0.000000894069 -889.651583810629 -0.000001067493 -889.651583835265 -0.000000024635 -889.651583836750 -0.000000001485 -889.651583836909 -0.000000000160 -889.651583836892 0.000000000018 -889.651583837 19 8.851072006940e+02 -5.272808612560e+03 1.898742609722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 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= 830000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.63D+02 1.16D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.28D+02 2.43D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.67D-01 9.16D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.05D-04 1.18D-03. 68 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.42D-08 1.50D-05. 4 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.14D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.36D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 578 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.271 16.124 200.870 -17.625 9.236 147.134 345.612 41.716 391.371 -48.236 48.098 276.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6182.900S Wed Mar 7 22:08:00 2018 -24.28437 -18.75194 -13.98994 -10.00569 -9.98949 -9.93211 -9.93040 -9.92985 -9.92951 -9.92928 -9.92769 -9.91751 -9.91520 -9.90515 -9.89720 -9.89379 -9.88510 -9.88463 -9.88322 -9.88141 -1.11322 -0.94639 -0.83877 -0.80280 -0.75497 -0.71483 -0.70298 -0.69550 -0.69136 -0.64046 -0.62327 -0.59927 -0.58919 -0.57845 -0.56017 -0.52140 -0.50689 -0.48755 -0.48366 -0.47331 -0.45165 -0.44329 -0.43902 -0.42086 -0.41949 -0.41253 -0.40236 -0.40035 -0.39552 -0.39324 -0.38419 -0.37691 -0.36432 -0.36038 -0.35735 -0.34495 -0.33851 -0.33467 -0.32449 -0.32231 -0.31276 -0.31140 -0.30541 -0.29686 -0.28411 -0.27958 -0.27371 -0.26770 -0.26380 -0.25927 -0.24993 -0.23543 -0.20352 -0.16557 -0.09914 -0.06045 -0.01411 0.03863 0.06595 0.07536 0.08106 0.08668 0.09367 0.10355 0.10408 0.10887 0.11245 0.11539 0.12206 0.12334 0.13164 0.13816 0.13849 0.14157 0.14941 0.14944 0.15212 0.15430 0.16154 0.16318 0.16968 0.17756 0.18179 0.18961 0.19486 0.20404 0.20541 0.21287 0.22237 0.22666 0.23173 0.23567 0.24312 0.25883 0.26138 0.26341 0.27394 0.28082 0.28374 0.28706 0.29153 0.30176 0.30500 0.30800 0.31983 0.32576 0.32959 0.33458 0.33789 0.34442 0.35410 0.35833 0.36120 0.36823 0.36901 0.37588 0.37819 0.38546 0.38851 0.39520 0.40540 0.40831 0.41148 0.42233 0.43251 0.44482 0.44736 0.45633 0.46100 0.46315 0.46701 0.47216 0.48446 0.48913 0.49613 0.49923 0.51057 0.52447 0.53322 0.54562 0.55478 0.57109 0.57371 0.58253 0.60330 0.60585 0.62510 0.63473 0.63669 0.64958 0.66677 0.71711 0.72898 0.73317 0.77080 0.78467 0.82137 0.83428 0.87597 0.87851 0.88935 0.89193 0.90507 0.90794 0.93480 0.93671 0.95738 0.97125 0.98067 0.98332 0.99212 1.00665 1.01171 1.02799 1.04260 1.04754 1.07753 1.08634 1.09176 1.10229 1.11609 1.14058 1.15234 1.15701 1.16881 1.17823 1.18118 1.20351 1.20601 1.23410 1.24855 1.25857 1.27504 1.31762 1.34878 1.38304 1.41117 1.43745 1.47280 1.48709 1.54240 1.62354 1.74530 1.92076 22.27388 22.46091 22.47384 22.54108 22.54894 22.56191 22.57729 22.59193 22.65043 22.65909 22.66164 22.66564 22.67721 22.69099 22.70466 22.71419 22.76150 31.55329 41.56588 52.97969 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 F O N 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 -0.197803 -0.228203 -0.076687 -0.072199 -0.099943 -0.483580 -0.483090 -0.444609 -0.413065 -0.444607 -0.398143 -0.370162 -0.487366 0.079055 0.331507 -0.335410 -0.315214 -0.368009 -0.392698 0.328669 0.211598 0.211449 0.207091 0.210116 0.206221 0.211164 0.210183 0.217230 0.192969 0.215598 0.185484 0.214911 0.231809 0.192942 0.212540 0.231878 0.227031 0.217837 0.284383 0.257608 0.260489 0.261024 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 F O N C C C C C C C C C C C C C C C C C -0.197803 -0.228203 -0.076687 0.139399 0.111506 -0.066374 -0.065706 -0.017196 -0.004498 -0.044212 0.026609 0.074256 -0.042498 0.079055 0.331507 -0.051027 -0.057607 -0.107520 -0.131673 0.328669 0.00000 9.78450544e-01 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