Gaussian 09 GINC-KIMIK2019 CBGUSER 000034371 EM64L-G09RevD.01 2-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 269.64099999999985 0 1 AuxInfo=1/0/N:12,13,10,9,16,17,18,19,8,11,7,15,5,4,20,6,14,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,15.3,17.3,20.1/rA:42ClO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s3s6;s7;s3;s2s3;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30436.inp" -scrdir="/scratch/" chk=000034371.chk nprocshared=4 mem=7GB #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 000034371 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 35 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 34.9688527 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 3 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 6 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 11 13 14 6 8 9 21 7 8 10 22 7 11 23 12 24 25 26 10 27 28 29 30 31 32 33 34 35 36 37 38 15 16 17 18 39 19 40 20 41 20 42 1.7209 1.2305 1.4459 1.4628 1.4075 1.5499 1.5307 1.5405 1.0897 1.5483 1.5311 1.5383 1.0924 1.5513 1.5259 1.0966 1.5214 1.0989 1.0937 1.0953 1.5354 1.096 1.0946 1.0926 1.0965 1.0919 1.0968 1.0953 1.0939 1.0947 1.0933 1.0937 1.0939 1.4715 1.3864 1.3863 1.3949 1.0856 1.3949 1.0864 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 5 5 5 6 6 12 4 4 4 5 5 25 4 4 4 10 10 27 5 5 5 9 9 29 3 3 3 6 6 31 7 7 7 33 33 34 3 3 3 36 36 37 2 2 3 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 13 14 14 8 9 21 9 21 21 8 10 22 10 22 22 7 11 23 11 23 23 6 12 24 12 24 24 5 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 116.202 125.4862 118.3118 103.1152 108.1494 115.6032 101.1855 115.7299 111.7236 100.6691 112.0619 113.3648 101.0967 114.9115 113.4693 102.3727 112.4219 110.1929 112.0528 110.0451 109.5745 102.697 115.3458 107.8712 113.3303 110.0249 107.4023 93.4387 113.9852 113.1964 113.0643 113.2238 109.303 102.9798 110.8108 112.7582 110.0589 112.1809 108.0234 103.0606 113.7662 110.3825 112.4632 109.6895 107.4463 110.1587 111.7333 107.6783 110.8176 109.9842 106.3445 110.1227 112.4768 110.65 107.1995 107.964 108.261 109.2271 110.9432 109.6588 108.0919 110.2884 108.6153 125.9122 116.2611 117.8235 119.3587 119.4178 121.2235 119.3858 121.2803 119.3277 119.3907 121.0424 119.5669 119.9989 119.1766 120.8244 119.9977 119.1971 120.8052 119.9716 120.0249 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 13 13 13 14 14 14 11 11 11 14 14 14 11 11 13 13 8 8 8 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 8 8 8 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 8 8 8 22 22 22 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 5 5 5 6 6 6 24 24 24 4 4 4 27 27 27 28 28 28 2 2 3 3 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 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 6 6 6 6 6 6 6 6 6 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 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 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 31 32 6 31 32 36 37 38 36 37 38 2 15 2 15 7 11 23 7 11 23 7 11 23 5 25 26 5 25 26 5 25 26 10 27 28 10 27 28 10 27 28 6 12 24 6 12 24 6 12 24 4 25 26 4 25 26 4 25 26 9 29 30 9 29 30 9 29 30 5 12 24 5 12 24 5 12 24 3 31 32 3 31 32 3 31 32 33 34 35 33 34 35 33 34 35 5 29 30 5 29 30 5 29 30 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 59.9329 -176.4326 -60.0085 -119.9973 3.6372 120.0613 -78.3404 162.6056 42.6271 101.595 -17.459 -137.4374 179.9261 -0.7436 -0.0028 179.3275 -31.0537 89.3666 -148.091 75.564 -164.0157 -41.4733 -158.3499 -37.9296 84.6128 54.9103 -62.2382 172.0092 -56.9351 -174.0836 60.1638 -177.8736 64.9779 -60.7747 -72.0245 170.3201 49.0957 35.9284 -81.727 157.0486 159.6496 41.9942 -79.2302 40.6916 164.4657 -75.5051 -66.0274 57.7467 177.776 163.9423 -72.2836 47.7456 -58.1002 59.8174 -175.1761 57.1421 175.0596 -59.9338 179.7283 -62.3541 62.6524 70.0001 -52.0549 -172.9244 -36.4427 -158.4977 80.6328 -160.0234 77.9216 -42.9479 -5.8296 -130.9332 108.8112 -126.5055 108.3908 -11.8648 111.3136 -13.7901 -134.0457 61.064 -63.1012 179.6005 175.7246 51.5594 -65.739 -61.8266 174.0083 56.7099 174.3207 -66.1805 55.0389 -67.6997 51.7991 173.0184 54.0349 173.5337 -65.247 0.3176 123.246 -117.2471 118.5018 -118.5699 0.9371 -121.195 1.7334 121.2403 -90.6039 89.4836 90.0009 -89.9116 -179.904 1.0088 0.0069 -179.0803 179.904 -0.0333 -0.0069 -179.9441 -0.0027 -179.8467 179.1025 -0.7415 0.0027 -179.9901 179.9409 -0.0519 -179.9565 -0.0013 -0.1151 179.8401 179.9564 0.0013 -0.0509 179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14196 NPrTT= 70610 LenC2= 12792 LenP2D= 41162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.10D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00270 0.00372 0.00402 0.00530 0.00692 0.00889 0.01196 0.01660 0.02046 0.02148 0.02162 0.02163 0.02165 0.02175 0.02203 0.02223 0.02249 0.02338 0.02536 0.02870 0.03122 0.03324 0.04007 0.04063 0.04276 0.04308 0.04593 0.04611 0.04732 0.04956 0.05124 0.05283 0.05403 0.05506 0.05575 0.05600 0.05646 0.05761 0.05941 0.06363 0.06783 0.06848 0.07312 0.07387 0.07496 0.07717 0.08995 0.09080 0.09788 0.10019 0.11109 0.11389 0.13140 0.14880 0.15634 0.15891 0.15984 0.16007 0.16028 0.16047 0.16074 0.16101 0.16146 0.16647 0.16749 0.20479 0.22116 0.22568 0.23017 0.23531 0.24047 0.24443 0.24976 0.25183 0.25292 0.25645 0.25789 0.26656 0.26731 0.27989 0.28612 0.28894 0.29581 0.30672 0.31463 0.33841 0.33989 0.34080 0.34121 0.34152 0.34211 0.34245 0.34284 0.34296 0.34379 0.34385 0.34428 0.34463 0.34524 0.34604 0.34641 0.34768 0.34963 0.35173 0.35191 0.35350 0.36021 0.36227 0.37355 0.39468 0.41835 0.42537 0.43818 0.46567 0.47060 0.48192 0.49528 0.54073 0.97719 RFO step: Lambda=-1.13190947D-07. 1 2 3 0.00230660 0.00000193 0.00000000 0.00000089 0.00000018 0.00000018 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 D134 3.44683 2.41196 2.80138 2.79041 2.63402 2.95273 2.94471 2.94521 2.08471 2.95991 2.94124 2.94458 2.08560 2.99022 2.92975 2.09388 2.91010 2.10170 2.08863 2.08789 2.97648 2.08851 2.08956 2.08577 2.08877 2.08092 2.09838 2.09122 2.08887 2.09060 2.09183 2.08001 2.08690 2.85507 2.67955 2.68105 2.66579 2.06838 2.66894 2.07026 2.66317 2.06679 2.66100 2.06667 2.03393 2.18103 2.04077 1.78309 1.88230 1.98746 1.76815 2.03395 1.98483 1.75923 1.93195 1.97152 1.76760 2.02750 1.98461 1.80072 1.98914 1.92030 1.93635 1.91330 1.90167 1.79038 2.03664 1.86146 1.99733 1.89109 1.87855 1.64460 1.98839 1.97073 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-0.00028 -0.00040 -0.00014 -0.00025 -0.00037 0.00014 0.00010 0.00016 0.00020 0.00016 0.00022 0.00017 0.00013 0.00018 0.00030 0.00030 0.00035 0.00041 0.00041 0.00046 0.00038 0.00037 0.00042 0.00005 0.00005 0.00025 0.00024 -0.00008 -0.00016 -0.00004 -0.00011 0.00011 0.00030 0.00011 0.00030 -0.00007 -0.00007 0.00001 0.00001 -0.00008 -0.00007 -0.00026 -0.00025 0.00013 0.00011 0.00013 0.00011 -0.00006 -0.00003 -0.00007 -0.00004 3.44701 2.41189 2.80150 2.79041 2.63414 2.95275 2.94466 2.94528 2.08469 2.95991 2.94120 2.94452 2.08559 2.99024 2.92976 2.09386 2.91011 2.10167 2.08862 2.08790 2.97646 2.08850 2.08957 2.08576 2.08877 2.08089 2.09832 2.09121 2.08886 2.09059 2.09184 2.08002 2.08686 2.85499 2.67941 2.68110 2.66586 2.06838 2.66894 2.07024 2.66312 2.06678 2.66099 2.06666 2.03386 2.18077 2.04061 1.78297 1.88236 1.98762 1.76820 2.03389 1.98473 1.75930 1.93186 1.97150 1.76764 2.02751 1.98460 1.80069 1.98905 1.92039 1.93635 1.91332 1.90168 1.79041 2.03672 1.86141 1.99728 1.89109 1.87854 1.64461 1.98836 1.97074 1.97990 1.97813 1.89504 1.80013 1.93472 1.94880 1.94132 1.96428 1.87553 1.79917 1.96724 1.92163 1.96833 1.93993 1.86855 1.98739 1.89692 1.89997 1.90012 1.90023 1.87613 1.93509 1.95127 1.94304 1.87269 1.87683 1.88154 1.95799 1.90240 1.90233 1.87603 1.90269 1.92235 2.11723 2.08647 2.07862 2.05916 2.14042 2.07760 2.11014 2.07468 2.09818 2.10829 2.09516 2.07924 2.07042 2.10989 2.10282 2.07111 2.10898 2.10307 2.07872 2.07623 2.12818 1.04813 -3.11391 -1.07538 -1.83299 0.28816 2.32669 -1.41306 2.79452 0.69586 1.48951 -0.58609 -2.68476 2.77332 -0.41323 -0.10689 2.98975 -0.56158 1.53950 -2.60191 1.29317 -2.88894 -0.74716 -2.76981 -0.66873 1.47304 0.96151 -1.09764 3.01316 -0.98063 -3.03979 1.07102 3.13937 1.08022 -1.09216 -1.24946 2.95448 0.86388 0.61560 -1.46364 2.72894 2.81184 0.73260 -1.35800 0.67752 2.87525 -1.30859 -1.18214 1.01559 3.11494 2.85287 -1.23258 0.86676 -1.00327 1.06281 -3.04882 0.98426 3.05033 -1.06130 -3.13998 -1.07390 1.09765 1.22917 -0.89808 -2.98311 -0.62496 -2.75221 1.44595 -2.81292 1.34302 -0.74201 -0.06993 -2.29302 1.89430 -2.20669 1.85340 -0.24246 1.97539 -0.24770 -2.34356 1.15763 -0.96174 -3.00220 -3.10234 1.06148 -0.97898 -0.99434 -3.11371 1.12902 3.10391 -1.09038 1.01524 -1.08913 0.99977 3.10539 1.01370 3.10260 -1.07496 0.00510 2.13162 -2.05301 2.07975 -2.07691 0.02164 -2.09770 0.02882 2.12738 -0.72932 2.29348 2.45642 -0.80396 3.06422 -0.05661 0.03703 -3.08381 -3.04243 0.06496 -0.02083 3.08655 -0.02324 3.12976 3.09731 -0.03287 -0.00851 3.12516 -3.11620 0.01747 -3.13718 -0.00722 -0.00694 3.12302 -3.13029 0.02292 0.01919 -3.11078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000017 0.009926 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095057e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 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 11 13 14 6 8 9 21 7 8 10 22 7 11 23 12 24 25 26 10 27 28 29 30 31 32 33 34 35 36 37 38 15 16 17 18 39 19 40 20 41 20 42 1.824 1.2764 1.4824 1.4766 1.3939 1.5625 1.5583 1.5585 1.1032 1.5663 1.5564 1.5582 1.1037 1.5824 1.5504 1.108 1.54 1.1122 1.1053 1.1049 1.5751 1.1052 1.1057 1.1037 1.1053 1.1012 1.1104 1.1066 1.1054 1.1063 1.1069 1.1007 1.1043 1.5108 1.418 1.4188 1.4107 1.0945 1.4123 1.0955 1.4093 1.0937 1.4081 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 13 6 6 6 8 8 9 7 7 7 8 8 10 4 4 4 7 7 11 5 5 5 6 6 12 4 4 4 5 5 25 4 4 4 10 10 27 5 5 5 9 9 29 3 3 3 6 6 31 7 7 7 33 33 34 3 3 3 36 36 37 2 2 3 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 13 14 14 8 9 21 9 21 21 8 10 22 10 22 22 7 11 23 11 23 23 6 12 24 12 24 24 5 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 116.5358 124.964 116.9275 102.1637 107.848 113.8729 101.3075 116.5368 113.7223 100.7965 110.6925 112.9598 101.2758 116.1672 113.71 103.1738 113.9691 110.0252 110.9445 109.6241 108.9576 102.581 116.6911 106.654 114.4386 108.3517 107.6329 94.2284 113.9264 112.9147 113.4395 113.3356 108.5804 103.1372 110.8476 111.6626 111.2283 112.5465 107.4615 103.0881 112.7128 110.1025 112.7776 111.1494 107.0574 113.8746 108.6822 108.8734 108.862 108.8651 107.4961 110.876 111.7973 111.3252 107.2985 107.5349 107.8045 112.1831 108.9936 109.0002 107.4928 109.01 110.1465 121.3089 119.541 119.1009 117.9673 122.6598 119.0289 120.9083 118.8639 120.217 120.7987 120.0528 119.1196 118.6281 120.8838 120.4849 118.6723 120.8316 120.4945 119.1083 118.9608 121.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 14 14 14 11 11 11 14 14 14 11 11 13 13 8 8 8 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 8 8 8 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 8 8 8 22 22 22 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 5 5 5 6 6 6 24 24 24 4 4 4 27 27 27 28 28 28 2 2 3 3 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 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 6 6 6 6 6 6 6 6 6 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 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 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 31 32 6 31 32 36 37 38 36 37 38 2 15 2 15 7 11 23 7 11 23 7 11 23 5 25 26 5 25 26 5 25 26 10 27 28 10 27 28 10 27 28 6 12 24 6 12 24 6 12 24 4 25 26 4 25 26 4 25 26 9 29 30 9 29 30 9 29 30 5 12 24 5 12 24 5 12 24 3 31 32 3 31 32 3 31 32 33 34 35 33 34 35 33 34 35 5 29 30 5 29 30 5 29 30 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 59.9875 -178.4877 -61.6806 -105.2199 16.3049 133.112 -80.8987 160.1771 39.9279 85.5285 -33.3958 -153.645 159.0077 -23.5568 -6.1475 171.2879 -32.1479 88.2388 -149.0476 74.1196 -165.4937 -42.7802 -158.6738 -38.2871 84.4265 55.0772 -62.9031 172.6244 -56.1974 -174.1777 61.3498 179.8549 61.8746 -62.5979 -71.5774 169.2958 49.5111 35.288 -83.8388 156.3765 161.1287 42.0019 -77.7828 38.8444 164.7646 -74.9516 -67.7031 58.2171 178.5009 163.4798 -70.6 49.6838 -57.489 60.8899 -174.689 56.3909 174.7698 -60.8091 -179.9116 -61.5327 62.8884 70.4342 -51.4502 -170.9102 -35.7955 -157.68 82.8601 -161.1539 76.9616 -42.4983 -4.0392 -131.4081 108.5058 -126.4734 106.1577 -13.9284 113.1437 -14.2251 -134.3112 66.3321 -55.0929 -171.9952 -177.741 60.8341 -56.0683 -56.9633 -178.3883 64.7094 177.8327 -62.48 58.1601 -62.4144 57.2729 177.913 58.0715 177.7588 -61.6011 0.2749 122.1156 -117.6486 119.1374 -119.0218 1.2139 -120.211 1.6297 121.8655 -41.7899 131.4039 140.7285 -46.0776 175.5714 -3.2346 2.1235 -176.6825 -174.3245 3.7047 -1.1998 176.8295 -1.3276 179.3261 177.4624 -1.8839 -0.4831 179.0626 -178.5305 1.0153 -179.7546 -0.4196 -0.4056 178.9294 -179.3492 1.3149 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.64099999999985 AuxInfo=1/0/N:12,13,10,9,16,17,18,19,8,11,7,15,5,4,20,6,14,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,15.3,17.3,20.1/rA:42ClO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s3s6;s7;s3;s2s3;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.603215 0.000000 6.736929 2.350886 0.000000 7.016607 4.547532 2.975461 0.000000 7.371869 6.530864 4.651135 2.229008 0.000000 7.307392 4.603495 2.437158 1.549895 2.420626 0.000000 7.445292 6.002396 3.820546 2.416415 1.548255 1.551298 0.000000 6.241965 5.469107 3.982347 1.530666 1.531139 2.412829 2.370495 0.000000 8.389865 5.736383 4.229202 1.540511 2.406453 2.502563 2.985424 2.372963 0.000000 8.593520 6.930820 5.166986 2.406869 1.538259 2.942042 2.559773 2.370074 1.535363 0.000000 6.486809 3.679446 1.445916 2.556299 3.591208 1.525899 2.551945 3.211236 3.863147 4.394922 0.000000 8.843122 7.069439 4.762615 3.632462 2.593949 2.567233 1.521428 3.782405 3.737857 3.089394 3.554389 0.000000 8.180998 2.837954 1.462814 3.589352 5.330051 2.956818 4.424008 4.898497 4.427623 5.506499 2.469472 5.003742 0.000000 5.965008 1.230471 1.407474 3.658985 5.467981 3.575511 4.880176 4.459962 5.005144 6.034906 2.536616 6.005609 2.464493 0.000000 4.493469 2.298220 2.465732 3.953392 5.416042 4.025152 5.001781 4.242196 5.444088 6.249741 2.936345 6.313982 3.804914 1.471541 0.000000 3.999677 3.157960 3.300849 3.657121 5.023372 4.203319 5.017963 3.628054 5.067150 5.815007 3.538111 6.473321 4.617155 2.467403 1.386419 0.000000 4.000140 3.150384 3.300836 5.078243 6.223711 4.871099 5.638566 5.187224 6.608260 7.250320 3.547616 6.867618 4.609598 2.468023 1.386274 2.415887 0.000000 2.702851 4.409610 4.546627 4.623949 5.529196 5.175733 5.673996 4.152827 5.991787 6.495232 4.525219 7.167676 5.930831 3.746558 2.401168 1.394854 2.789631 0.000000 2.703553 4.404198 4.546627 5.813348 6.638705 5.731319 6.229590 5.566919 7.341301 7.806470 4.532664 7.525687 5.924957 3.746978 2.401104 2.789663 1.394854 2.415887 0.000000 1.720942 4.914902 5.055623 5.620550 6.323812 5.863245 6.245604 5.114636 7.071787 7.466642 4.948784 7.664261 6.485942 4.244067 2.772527 2.415895 2.415867 1.394797 1.394781 0.000000 6.775297 3.699002 2.632806 1.089742 3.269547 2.247099 3.401107 2.231313 2.191673 3.367731 2.746513 4.622671 3.271860 2.981903 3.379083 3.051638 4.657922 4.194491 5.475179 5.284483 0.000000 7.433100 7.449961 5.587230 3.268478 1.092402 3.406839 2.220796 2.224141 3.382564 2.213152 4.422027 2.998090 6.348064 6.345510 6.112988 5.637320 6.789761 5.907946 7.016081 6.605032 4.260341 0.000000 8.338566 4.859645 2.702856 2.185908 3.100845 1.096641 2.185261 3.326508 2.596989 3.177912 2.156908 2.572352 2.633724 4.000563 4.754809 5.059668 5.617236 6.143286 6.610081 6.840003 2.755371 4.102564 0.000000 6.749604 6.086517 3.959878 3.077702 2.156161 2.186715 1.098940 2.697142 3.935772 3.489126 2.541800 2.126618 4.803250 4.886511 4.756812 4.835970 5.151617 5.298781 5.588355 5.656693 3.926243 2.462826 2.985379 0.000000 5.242505 5.233335 3.832329 2.213622 2.202870 2.699349 2.614127 1.093690 3.384967 3.377253 2.975806 4.120814 4.994699 4.139795 3.617825 3.021553 4.374414 3.342613 4.602051 4.146967 2.669602 2.631380 3.763885 2.485160 0.000000 6.345340 5.973437 4.805704 2.205315 2.206070 3.414022 3.382503 1.095320 2.625897 2.621622 4.216493 4.699678 5.693362 5.086277 4.777226 3.884722 5.793395 4.252174 6.045944 5.367667 2.634830 2.636356 4.230286 3.723147 1.785463 0.000000 8.549147 5.989266 4.856950 2.185008 3.143315 3.466235 3.980838 2.796527 1.096046 2.170951 4.685159 4.799381 5.068931 5.399233 5.778604 5.200378 7.034924 6.078039 7.706417 7.287961 2.444779 3.985305 3.604771 4.856085 3.822469 2.615933 0.000000 9.219945 5.810390 4.258710 2.208141 3.180994 2.688414 3.365574 3.343121 1.094583 2.196452 4.045743 3.766516 4.088469 5.186819 5.885481 5.714490 7.042954 6.772439 7.925518 7.806684 2.695521 4.174212 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5.961505 4.815063 5.835770 3.850953 4.835563 2.532085 2.545385 3.783813 5.149681 5.634992 4.740194 5.249311 6.030784 1.783485 0.000000 9.730289 6.923678 4.647309 4.281317 3.588537 2.909899 2.193312 4.584665 4.569978 4.142414 3.472543 1.106624 4.753473 5.945588 6.466052 7.543392 6.385057 8.394061 7.374849 8.296047 5.138932 4.007360 2.765910 2.488305 4.766449 5.599481 5.672293 4.439746 3.768102 5.153296 4.070378 2.946337 0.000000 10.351066 7.182370 5.146843 3.763621 2.954320 2.883800 2.203975 4.167232 3.441309 2.849628 4.101920 1.105384 5.134963 6.347222 6.967943 7.824095 7.196089 8.744381 8.196585 8.890998 4.736067 3.479791 2.538928 3.095582 4.746201 4.981739 4.488417 3.218258 2.178837 3.817818 4.725309 4.020488 1.781559 0.000000 9.969662 8.004333 5.825797 4.502514 2.915338 3.584486 2.198741 4.313252 4.506196 3.493973 4.485743 1.106298 6.151390 6.970834 7.260111 8.131066 7.179960 8.817564 7.957516 8.717423 5.547900 2.895542 3.716839 2.518146 4.614329 5.145319 5.513281 4.641835 3.039423 4.264278 4.783282 4.230475 1.784997 1.787067 0.000000 8.968668 3.052504 2.154075 3.482889 5.316736 3.011592 4.515379 4.944425 4.053426 5.253107 2.986143 5.013846 1.106947 2.962445 4.378896 5.245942 5.219594 6.605628 6.588466 7.157236 3.164540 6.384844 2.448583 5.063068 5.220979 5.677121 4.643204 3.536712 5.465514 6.195279 3.925814 3.439370 4.865705 4.854149 6.114936 0.000000 8.575775 2.415624 2.109477 4.758543 6.572058 4.150398 5.605995 6.035799 5.647990 6.790730 3.416865 6.161317 1.100696 2.559194 4.003795 5.024996 4.684914 6.346111 6.077221 6.766536 4.272495 7.576571 3.834108 5.857555 6.017107 6.810601 6.209758 5.265872 7.062090 7.741912 4.197793 3.652095 5.785809 6.217468 7.232822 1.780263 0.000000 8.977775 3.770024 2.112294 4.296096 5.614746 3.189094 4.389223 5.484431 5.073499 5.899142 2.639613 4.632456 1.104339 3.323889 4.561629 5.766830 4.929447 6.997697 6.323248 7.208900 4.246019 6.553303 2.686139 4.670930 5.523143 6.426630 5.894499 4.627301 5.968977 6.955400 3.665307 2.471073 4.108788 4.723794 5.687594 1.800355 1.807875 0.000000 4.972564 2.701773 3.909078 4.415417 6.242551 5.138219 6.282076 4.784124 5.639849 6.725435 4.574674 7.681763 4.934122 2.682090 2.169569 1.094541 3.431331 2.177656 3.924011 3.422703 3.462662 7.002674 5.762638 6.272464 4.445106 4.869358 5.563946 6.124599 7.636046 7.141098 4.179469 5.552621 7.900025 7.971037 8.479205 5.061681 4.983041 5.903689 0.000000 4.960438 3.873304 2.904295 5.024973 5.939577 4.404813 5.076191 5.180635 6.544592 7.054610 2.917767 6.123754 4.149469 2.802380 2.183990 3.440283 1.095533 3.926654 2.168137 3.417099 4.803306 6.492779 5.078898 4.475804 4.375067 5.987987 7.172507 6.863298 7.623868 7.854178 2.387345 3.009112 5.825798 6.854046 6.795726 5.034524 4.379325 4.378103 4.338536 0.000000 2.924841 4.989237 5.828480 6.050309 7.278553 6.769415 7.510635 5.780627 7.328727 8.060737 6.106996 9.019094 7.096943 4.693324 3.455009 2.184047 3.925191 1.093696 3.450618 2.178564 5.353384 7.731269 7.629468 7.208196 5.123339 5.671290 7.216524 8.048571 9.070357 8.292164 5.319548 6.965355 9.291621 9.510106 9.606563 7.374128 7.192224 7.929864 2.523125 5.020192 0.000000 2.920467 5.691638 5.199964 6.525582 7.049388 6.243337 6.556908 6.140899 8.064629 8.363228 4.992028 7.753923 6.563292 4.750698 3.455676 3.923596 2.184951 3.450709 1.093636 2.177580 6.315832 7.307036 7.134666 5.737403 5.093118 6.687549 8.538402 8.637884 9.084256 8.943389 4.075914 5.171667 7.619665 8.612576 8.182423 7.347814 6.768113 6.857912 5.017112 2.506096 4.348205 0.000000 0.4598229 0.1681357 0.1454108 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= 241 241 242 242 243 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 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= 14196 NPrTT= 70610 LenC2= 12641 LenP2D= 40349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1249.41438714574 -1249.36964942357 0.044737722166 -1249.67982535161 -0.310175928031 -1249.20641555205 0.473409799557 -1249.82956715155 -0.623151599504 -1249.86719999074 -0.037632839190 -1249.87246809743 -0.005268106686 -1249.87267019918 -0.000202101753 -1249.87270386926 -0.000033670074 -1249.87270873684 -0.000004867587 -1249.87269527034 0.000013466505 -1249.87269662395 -0.000001353608 -1249.87269611324 0.000000510702 -1249.87269674831 -0.000000635064 -1249.87269677562 -0.000000027308 -1249.87269677642 -0.000000000804 -1249.87269677662 -0.000000000201 -1249.87269677663 -0.000000000011 -1249.87269677666 -0.000000000028 -1249.87269678 19 1.245916662852e+03 -6.376928540861e+03 2.157641385327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52546123e+00 4.65765104e-01 -8.11511857e-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 17 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 0.026655663 0.037689726 -0.005372984 0.008029774 -0.054957084 0.031109727 0.030228938 -0.018725115 0.013246850 0.001317156 -0.010321130 0.010131058 -0.001305568 0.013366228 -0.005328487 0.004687198 0.007135782 0.003645104 -0.011324740 0.001044588 -0.000413481 0.005277688 0.004438696 0.000099814 0.000714523 -0.007119358 0.007267797 -0.008768558 0.007205803 -0.003004205 -0.004737570 0.000484769 -0.003207790 -0.000395503 0.000670352 -0.004704471 0.002700057 -0.000434687 0.002401618 -0.027090086 0.027953239 -0.028765351 -0.017231041 -0.001201674 -0.007141009 0.001680657 0.010383918 0.009468910 0.009084094 0.000708208 -0.010228080 -0.001781692 0.009254679 0.011918561 0.009963002 -0.002066500 -0.011928664 -0.017488095 -0.023994047 0.003347494 0.006098997 -0.006853940 0.001503613 -0.002227069 0.006520388 -0.004174536 -0.003794434 -0.004300979 -0.000438828 0.006040397 0.003106596 -0.003211853 0.006296885 0.001500418 -0.002394027 0.001345155 0.003202123 0.005188218 0.001074631 -0.001948983 0.006442341 -0.001901593 -0.007068289 0.000513688 -0.006212509 0.000248080 -0.004135356 -0.002569999 0.006324354 0.000843702 0.005629894 0.003625795 0.003149780 -0.003658057 -0.000741902 -0.010394887 -0.000023041 -0.004300149 -0.006434870 -0.005150818 -0.002380277 0.004606694 -0.004373460 0.005173953 -0.003946397 -0.008806301 -0.002802808 0.004065736 0.005885066 -0.001540870 0.002412548 -0.005118826 -0.001430302 -0.005778882 -0.004144561 -0.000843895 0.003660156 -0.000353500 -0.004544588 -0.003266917 0.001362644 0.005246932 0.002602984 0.004384603 0.002291949 -0.003355318 0.054957084 0.010660336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.89734602096 -1249.89736666553 -0.000020644574 -1249.89736653725 0.000000128281 -1249.89736671339 -0.000000176140 -1249.89736674274 -0.000000029357 -1249.89736674561 -0.000000002869 -1249.89736674567 -0.000000000057 -1249.89736674570 -0.000000000024 -1249.89736675 8 1.244488766501e+03 -6.282283001183e+03 2.111246665615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 0.74383 1.22402 0.97459 1.01041 1.08813 0.92794 1.79254 1.79190 1.80308 0.22838 0.22840 0.22725 0.79038 0.78251 0.92795 0.78012 0.76781 0.96445 1.13253 0.85918 0.97137 0.87262 1.24251 1.10062 1.02891 0.42675 0.33306 0.30875 1.15922 0.83105 0.82025 0.70439 1.00576 0.96780 1.09406 0.15829 0.10997 0.25891 1.17437 0.81405 0.72337 0.59904 0.87707 0.85315 0.87094 0.10658 0.05071 0.09745 1.17439 0.81409 0.72506 0.58250 0.84365 0.89083 0.86014 0.02425 0.19448 0.04306 1.17436 0.81402 0.72142 0.59722 0.86776 0.88241 0.85575 0.04587 0.07838 0.01077 1.17437 0.81408 0.72077 0.59503 0.87859 0.84622 0.87494 0.04413 0.03643 0.07427 1.17433 0.81415 0.72246 0.64595 0.88467 0.86650 0.89701 0.16225 0.12764 0.23762 1.17433 0.81420 0.72315 0.63816 0.85299 0.89049 0.89957 0.10140 0.18145 0.20949 1.17432 0.81423 0.72202 0.63818 0.89329 0.88334 0.87094 0.15663 0.17283 0.14146 1.17433 0.81408 0.72925 0.69467 0.89996 0.84830 0.88313 0.12426 0.19151 0.18326 1.17424 0.81430 0.72403 0.71790 0.88723 0.91297 0.90867 0.17428 0.24531 0.22610 1.17424 0.81437 0.73450 0.69922 0.91143 0.82832 0.95111 0.18561 0.13269 0.20044 1.17451 0.81400 0.78629 0.26860 0.83813 0.85462 0.80319 0.10341 0.12826 0.11439 1.17436 0.81392 0.75563 0.43461 0.84290 0.84125 0.91915 0.08289 0.06613 -0.22921 1.17441 0.81400 0.75594 0.56362 0.82016 0.83479 0.94853 0.15161 0.11645 0.18602 1.17439 0.81400 0.75312 0.55178 0.83800 0.84221 0.93010 0.13472 0.16536 0.13487 1.17438 0.81409 0.75328 0.52645 0.84232 0.85629 0.91924 0.13873 0.14820 0.03776 1.17437 0.81409 0.75250 0.52075 0.84384 0.84328 0.93170 0.12673 0.10732 0.10944 1.17453 0.81398 0.75306 0.64372 0.78481 0.78715 0.95455 0.11178 0.09333 -0.01685 0.51830 0.23710 0.51868 0.24777 0.51980 0.25957 0.51845 0.26779 0.51590 0.25749 0.51471 0.25871 0.51609 0.25399 0.51599 0.27915 0.51692 0.27256 0.51591 0.26140 0.51590 0.23050 0.51386 0.25769 0.51085 0.27615 0.51231 0.26642 0.51057 0.26945 0.51030 0.25282 0.50636 0.22810 0.51266 0.26657 0.51109 0.22012 0.51492 0.22675 0.51107 0.23068 0.51144 0.23081 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 Cl 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 -0.053705 -0.276295 -0.109718 -0.166721 -0.152462 -0.047952 -0.058821 -0.532579 -0.485226 -0.467227 -0.542747 -0.785035 -0.631935 0.114597 0.298368 -0.365520 -0.338551 -0.210729 -0.224032 -0.100055 0.244601 0.233549 0.220627 0.213760 0.226610 0.226583 0.229920 0.204863 0.210525 0.222698 0.253607 0.228445 0.213002 0.221271 0.219978 0.236878 0.265537 0.220772 0.268791 0.258327 0.258258 0.257747 0.00000 -1.45715980e+00 4.41240261e-01 -9.48437273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7037 1.1215 -2.4107 4.5593 -134.7229 -135.4906 -122.6173 3.3078 -1.6679 9.2880 -3.7793 -4.5470 8.3263 3.3078 -1.6679 9.2880 -127.3616 -49.3048 -2.6990 -64.6060 -30.3202 0.4221 -8.0340 -1.1183 -21.0871 13.4159 -7343.7306 -2227.6496 -1007.1984 -349.1652 -99.6982 -246.3346 104.7436 -114.2559 67.6232 -1605.3754 -1283.1783 -566.7877 41.6133 -58.9427 -63.6844 0 -1249.8973667 8.09E-9 3.824E-5 -2.8097909,-3.380614,6.1904049,2.4592924,-1.2400445,6.9054054 C01 [X(C17H22Cl1N1O1)] -1.4571598 0.4412403 -0.9484373 @ 0.000030676 0.000024349 -0.000005506 -0.000026890 0.000097620 -0.000113089 -0.000048696 -0.000085519 -0.000057952 0.000031908 -0.000006719 -0.000000086 0.000025901 -0.000018091 0.000004219 0.000017140 -0.000031705 -0.000023809 -0.000008649 0.000014300 0.000027374 -0.000010926 -0.000010618 -0.000005029 -0.000003149 0.000000206 -0.000001864 -0.000003285 0.000004052 0.000004148 -0.000050673 0.000093713 0.000006644 -0.000008359 0.000006334 0.000008609 0.000001323 0.000059239 -0.000002978 0.000064747 -0.000091777 0.000115611 0.000068342 0.000076825 0.000162336 -0.000102133 -0.000114262 -0.000073522 0.000020639 -0.000011502 -0.000083152 0.000070196 0.000062304 -0.000042053 -0.000003732 -0.000004831 -0.000026013 -0.000065284 -0.000056054 0.000054491 -0.000005491 0.000011541 0.000009902 -0.000001700 -0.000001633 0.000011651 0.000001565 0.000016131 -0.000000760 -0.000013137 0.000006213 0.000007323 -0.000005956 -0.000001980 0.000004467 0.000010045 -0.000005397 0.000007039 0.000004248 -0.000004109 0.000005714 0.000000482 0.000003415 0.000008099 0.000003617 -0.000001109 0.000001844 0.000001672 -0.000005609 0.000002950 0.000000749 -0.000016192 -0.000019844 0.000013143 -0.000010405 0.000005467 -0.000002579 0.000004129 0.000005175 -0.000004057 0.000001728 0.000002232 -0.000001575 -0.000001610 0.000008357 0.000009972 -0.000007660 0.000000787 -0.000003521 -0.000013929 -0.000016899 0.000011490 -0.000012021 -0.000006093 0.000015695 0.000018272 0.000000568 -0.000028025 0.000010792 0.000017387 -0.000004098 -0.000003162 -0.000005193 -0.000001637 0.000004730 0.000001450 269.64099999999985 AuxInfo=1/0/N:12,13,10,9,16,17,18,19,8,11,7,15,5,4,20,6,14,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,15.3,17.3,20.1/rA:42ClO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s3s6;s7;s3;s2s3;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000034371 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 0 1 AuxInfo=1/0/N:12,13,10,9,16,17,18,19,8,11,7,15,5,4,20,6,14,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,15.3,17.3,20.1/rA:42ClO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s3s6;s7;s3;s2s3;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31727.inp" -scrdir="/scratch/" chk=000034371-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034371 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 35 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 34.9688527 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 3 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| 0.000556 0.000103 0.071167 0.026253 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.061781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.6501543484 252 580 252 78 78 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 0 269.64099999999985 AuxInfo=1/0/N:12,13,10,9,16,17,18,19,8,11,7,15,5,4,20,6,14,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,15.3,17.3,20.1/rA:42ClO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s3s6;s7;s3;s2s3;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.800738 0.000000 6.995949 2.328289 0.000000 7.542054 4.413477 3.174756 0.000000 8.137690 6.489962 4.819091 2.282182 0.000000 7.838501 4.486616 2.541969 1.562520 2.457012 0.000000 8.174468 5.964753 3.924478 2.464202 1.566316 1.582354 0.000000 6.910982 5.434581 4.166113 1.558271 1.556437 2.428115 2.406069 0.000000 8.966655 5.562052 4.440364 1.558537 2.453659 2.522554 3.014591 2.410317 0.000000 9.317489 6.824356 5.367376 2.454755 1.558202 2.976748 2.570242 2.408092 1.575087 0.000000 6.910119 3.686112 1.482428 2.610228 3.633745 1.550356 2.580953 3.247846 3.925064 4.453753 0.000000 9.592381 7.011588 4.840036 3.706124 2.644184 2.625180 1.539956 3.845788 3.797267 3.129464 3.589570 0.000000 8.416065 2.738203 1.476621 3.838654 5.531778 3.090666 4.533074 5.120918 4.713573 5.761772 2.516722 5.074889 0.000000 6.144959 1.276356 1.393864 3.663407 5.522102 3.553226 4.916137 4.511912 5.014122 6.077393 2.551213 6.032911 2.446924 0.000000 4.638437 2.411071 2.504776 4.065582 5.591941 4.117823 5.166247 4.400431 5.568811 6.417588 3.024557 6.472974 3.838885 1.510839 0.000000 4.105471 2.931964 3.681985 4.471591 6.051172 4.964981 5.969461 4.636655 5.868608 6.774860 4.172070 7.390851 4.918010 2.510494 1.417958 0.000000 4.105135 3.585750 3.101623 4.813668 5.872718 4.542147 5.277716 4.867085 6.369326 6.955813 3.216311 6.513187 4.478813 2.570791 1.418750 2.444554 0.000000 2.795344 4.289158 4.902944 5.448014 6.681493 5.969203 6.729021 5.247342 6.843854 7.559180 5.161195 8.204392 6.225596 3.820326 2.460805 1.410676 2.831550 0.000000 2.792331 4.760500 4.484043 5.746734 6.535649 5.631608 6.133799 5.469342 7.293900 7.738425 4.427758 7.431504 5.884540 3.860816 2.461608 2.830212 1.412344 2.463318 0.000000 1.823987 5.020008 5.200178 5.993946 6.886218 6.233911 6.780366 5.614281 7.477025 7.988675 5.240878 8.200645 6.606522 4.321382 2.814472 2.425107 2.426110 1.409290 1.408141 0.000000 7.156977 3.520701 2.830800 1.103181 3.337430 2.248045 3.449960 2.276240 2.242644 3.446123 2.782882 4.694829 3.533155 2.955143 3.437979 3.688686 4.447910 4.796772 5.416772 5.534171 0.000000 8.302882 7.450044 5.748926 3.336456 1.103653 3.451034 2.240547 2.270591 3.445637 2.242557 4.463162 3.037296 6.535728 6.421643 6.314132 6.724755 6.427491 7.172817 6.910594 7.243022 4.345696 0.000000 8.826746 4.668064 2.772821 2.203392 3.154430 1.108035 2.215688 3.358324 2.621475 3.226939 2.178875 2.633338 2.744374 3.939951 4.815522 5.709357 5.321654 6.833237 6.520611 7.162724 2.757168 4.162439 0.000000 7.495771 6.094122 4.009364 3.112277 2.165353 2.202030 1.112170 2.713764 3.966305 3.506830 2.535260 2.155457 4.850290 4.919810 4.909017 5.775686 4.736305 6.370039 5.453253 6.204741 3.954939 2.475631 3.009019 0.000000 5.928459 5.261940 3.981758 2.246507 2.238897 2.720972 2.668197 1.105257 3.431360 3.426845 3.002519 4.194798 5.169523 4.204989 3.781254 4.064763 4.019150 4.503934 4.479137 4.676263 2.702154 2.686287 3.799379 2.514926 0.000000 7.004547 5.939663 5.016371 2.233750 2.237316 3.438545 3.425994 1.104864 2.672559 2.671421 4.264407 4.774474 5.957847 5.150734 4.935614 4.860405 5.517262 5.339163 5.963420 5.854777 2.691140 2.692354 4.272579 3.749354 1.794582 0.000000 9.107144 5.806874 5.092651 2.208278 3.210534 3.493752 4.028603 2.856337 1.105191 2.227771 4.759773 4.872065 5.385385 5.420198 5.909192 5.955784 6.850900 6.886756 7.692182 7.679952 2.505130 4.076075 3.629274 4.906258 3.889011 2.689369 0.000000 9.740113 5.572951 4.431766 2.219017 3.230755 2.695251 3.381918 3.381040 1.105750 2.244816 4.091062 3.812159 4.348282 5.155215 5.972611 6.405215 6.806305 7.511126 7.870033 8.155635 2.729007 4.238238 2.318335 4.421432 4.317933 3.762007 1.782562 0.000000 10.247562 7.438833 5.819919 3.245799 2.230326 3.355579 2.786538 3.388212 2.246169 1.103743 4.876760 2.752100 6.003870 6.704863 7.181084 7.671198 7.658642 8.512836 8.516661 8.885415 4.250001 2.736688 3.312637 3.802190 4.325561 3.761992 2.981039 2.426563 0.000000 9.603289 7.560717 6.288416 3.199770 2.198564 3.990112 3.526478 2.835838 2.226871 1.105331 5.406996 4.094129 6.746314 6.857069 7.075169 7.247152 7.647550 7.916955 8.303873 8.402257 4.064520 2.495047 4.301473 4.336011 3.864483 2.667555 2.374165 2.994494 1.776437 0.000000 5.900210 3.909911 2.110916 2.806938 3.589238 2.172566 2.807053 2.948879 4.284240 4.671091 1.101175 4.063589 3.436980 2.653910 2.525181 3.587085 2.488561 4.359369 3.515763 4.304405 2.936347 4.259646 3.082750 2.426326 2.353928 3.905020 5.009371 4.697897 5.256595 5.493195 0.000000 7.434129 4.417487 2.120275 3.547772 4.131673 2.179428 2.771319 4.074963 4.697250 5.018716 1.110413 3.383296 2.790846 3.319791 3.781762 5.056175 3.636274 5.961506 4.815063 5.835771 3.850953 4.835563 2.532085 2.545385 3.783813 5.149682 5.634992 4.740194 5.249311 6.030784 1.783486 0.000000 9.730289 6.923678 4.647309 4.281317 3.588537 2.909898 2.193312 4.584665 4.569979 4.142414 3.472542 1.106624 4.753473 5.945588 6.466052 7.543392 6.385057 8.394061 7.374849 8.296046 5.138932 4.007360 2.765910 2.488305 4.766449 5.599481 5.672293 4.439746 3.768102 5.153296 4.070378 2.946336 0.000000 10.351067 7.182369 5.146843 3.763620 2.954319 2.883800 2.203974 4.167232 3.441308 2.849628 4.101920 1.105384 5.134963 6.347222 6.967944 7.824095 7.196089 8.744382 8.196585 8.890998 4.736067 3.479791 2.538928 3.095582 4.746201 4.981739 4.488417 3.218258 2.178838 3.817818 4.725310 4.020488 1.781559 0.000000 9.969662 8.004333 5.825797 4.502514 2.915337 3.584486 2.198741 4.313252 4.506196 3.493973 4.485743 1.106298 6.151390 6.970835 7.260111 8.131066 7.179960 8.817564 7.957515 8.717422 5.547900 2.895542 3.716839 2.518146 4.614328 5.145319 5.513282 4.641835 3.039423 4.264279 4.783282 4.230475 1.784997 1.787068 0.000000 8.968668 3.052503 2.154075 3.482889 5.316736 3.011591 4.515378 4.944425 4.053426 5.253106 2.986143 5.013846 1.106946 2.962445 4.378896 5.245942 5.219594 6.605628 6.588466 7.157236 3.164540 6.384843 2.448583 5.063067 5.220978 5.677121 4.643203 3.536712 5.465514 6.195278 3.925815 3.439369 4.865705 4.854149 6.114936 0.000000 8.575775 2.415624 2.109477 4.758543 6.572058 4.150398 5.605995 6.035799 5.647990 6.790730 3.416865 6.161316 1.100696 2.559195 4.003796 5.024997 4.684914 6.346112 6.077221 6.766537 4.272496 7.576571 3.834107 5.857555 6.017107 6.810601 6.209758 5.265872 7.062089 7.741911 4.197794 3.652095 5.785809 6.217467 7.232822 1.780263 0.000000 8.977775 3.770023 2.112293 4.296096 5.614746 3.189093 4.389223 5.484432 5.073499 5.899143 2.639613 4.632456 1.104338 3.323889 4.561629 5.766830 4.929447 6.997697 6.323247 7.208899 4.246020 6.553303 2.686139 4.670930 5.523143 6.426630 5.894499 4.627301 5.968978 6.955401 3.665307 2.471073 4.108788 4.723795 5.687595 1.800354 1.807875 0.000000 4.972564 2.701773 3.909078 4.415417 6.242551 5.138219 6.282076 4.784124 5.639849 6.725435 4.574674 7.681762 4.934122 2.682089 2.169569 1.094540 3.431331 2.177656 3.924011 3.422703 3.462662 7.002673 5.762638 6.272464 4.445106 4.869358 5.563946 6.124600 7.636045 7.141098 4.179469 5.552622 7.900024 7.971037 8.479205 5.061681 4.983041 5.903689 0.000000 4.960438 3.873303 2.904294 5.024972 5.939577 4.404813 5.076192 5.180635 6.544592 7.054609 2.917767 6.123754 4.149469 2.802379 2.183990 3.440283 1.095532 3.926654 2.168136 3.417099 4.803305 6.492779 5.078897 4.475804 4.375067 5.987986 7.172506 6.863298 7.623868 7.854178 2.387345 3.009112 5.825797 6.854046 6.795726 5.034523 4.379325 4.378102 4.338535 0.000000 2.924841 4.989237 5.828480 6.050309 7.278553 6.769415 7.510636 5.780627 7.328728 8.060737 6.106996 9.019093 7.096944 4.693324 3.455009 2.184047 3.925192 1.093696 3.450618 2.178565 5.353384 7.731269 7.629468 7.208196 5.123340 5.671290 7.216524 8.048571 9.070357 8.292164 5.319548 6.965356 9.291622 9.510106 9.606564 7.374128 7.192225 7.929864 2.523125 5.020193 0.000000 2.920467 5.691638 5.199964 6.525582 7.049388 6.243337 6.556908 6.140899 8.064629 8.363228 4.992028 7.753923 6.563293 4.750698 3.455676 3.923596 2.184951 3.450709 1.093636 2.177579 6.315832 7.307036 7.134666 5.737404 5.093118 6.687549 8.538402 8.637884 9.084256 8.943389 4.075913 5.171668 7.619665 8.612577 8.182424 7.347814 6.768113 6.857912 5.017112 2.506096 4.348205 0.000000 C17H22ClNO 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 0 269.64099999999985 AuxInfo=1/0/N:12,13,10,9,16,17,18,19,8,11,7,15,5,4,20,6,14,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,15.3,17.3,20.1/rA:42ClO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s4;s5s9;s3s6;s7;s3;s2s3;s14;s15;s15;s16;s17;s1s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4598229 0.1681357 0.1454108 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= 14196 NPrTT= 70610 LenC2= 12641 LenP2D= 40349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1249.47246460967 -1248.73316471762 0.739299892049 -1249.38181756542 -0.648652847802 -1249.85658510533 -0.474767539901 -1249.86460465244 -0.008019547116 -1249.89451651577 -0.029911863333 -1249.89631358575 -0.001797069974 -1249.89673066333 -0.000417077576 -1249.89681098437 -0.000080321041 -1249.89682226734 -0.000011282971 -1249.89730873785 -0.000486470511 -1249.89730814344 0.000000594410 -1249.89730922366 -0.000001080225 -1249.89730985862 -0.000000634960 -1249.89731002883 -0.000000170212 -1249.89731003633 -0.000000007492 -1249.89731003678 -0.000000000453 -1249.89731003685 -0.000000000066 -1249.89731003684 0.000000000004 -1249.89731004 19 1.244488849789e+03 -6.282282933436e+03 2.111246619262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228708. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.05D+02 7.70D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 7.44D+01 1.96D+00. 126 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.33D-01 1.33D-01. 126 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.48D-04 3.16D-03. 72 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.84D-08 1.77D-05. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.72D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.71D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 584 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.752 -33.886 178.593 -7.549 -5.742 175.070 357.785 -80.856 316.154 -20.314 -31.322 349.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4392.900S Tue May 2 05:37:31 2017 -100.70739 -18.72939 -14.03480 -9.99818 -9.97586 -9.93879 -9.93153 -9.92924 -9.92873 -9.92741 -9.92426 -9.92409 -9.90606 -9.90489 -9.90082 -9.90050 -9.89162 -9.89075 -9.89061 -9.88833 -9.18641 -7.01214 -6.99851 -6.99808 -0.94269 -0.85347 -0.81651 -0.79566 -0.76933 -0.70193 -0.69826 -0.69141 -0.67936 -0.64282 -0.63885 -0.62566 -0.58457 -0.57152 -0.55912 -0.52963 -0.51090 -0.49846 -0.47988 -0.46734 -0.45405 -0.43908 -0.43420 -0.43212 -0.41800 -0.41478 -0.40371 -0.39572 -0.38854 -0.37401 -0.36814 -0.36500 -0.36085 -0.35505 -0.34549 -0.34230 -0.33460 -0.32759 -0.32276 -0.31822 -0.31205 -0.30662 -0.30062 -0.29134 -0.28711 -0.28676 -0.27296 -0.27189 -0.26510 -0.25695 -0.24654 -0.22998 -0.20693 -0.19583 -0.07158 -0.05714 -0.01883 -0.00728 0.06866 0.07105 0.07528 0.08076 0.08369 0.09073 0.09574 0.10064 0.10412 0.11110 0.11566 0.11647 0.12296 0.12908 0.13832 0.13933 0.14186 0.14701 0.15353 0.16104 0.16551 0.16942 0.17137 0.17789 0.18330 0.18440 0.18751 0.19742 0.19873 0.20655 0.20886 0.21901 0.22046 0.23205 0.23725 0.23847 0.25147 0.25438 0.25865 0.26435 0.26785 0.27583 0.28130 0.28741 0.29354 0.29708 0.30533 0.31179 0.31900 0.32646 0.33196 0.34169 0.34376 0.34969 0.35504 0.35976 0.36899 0.37362 0.38158 0.38763 0.38909 0.39652 0.40704 0.41491 0.41762 0.42425 0.42620 0.43599 0.44154 0.44561 0.45106 0.46179 0.46579 0.47486 0.47802 0.49202 0.49695 0.49971 0.50936 0.51450 0.52549 0.52880 0.54336 0.55082 0.55913 0.57961 0.59774 0.60795 0.61870 0.62771 0.63824 0.66299 0.67040 0.68188 0.69588 0.71172 0.72780 0.74994 0.76830 0.78862 0.81503 0.82613 0.84775 0.87209 0.88015 0.89290 0.91068 0.91818 0.92448 0.94214 0.95636 0.96442 0.96702 0.98865 0.99975 1.00975 1.03565 1.03849 1.05533 1.07279 1.07679 1.09226 1.09757 1.10509 1.11466 1.12793 1.13538 1.14519 1.16313 1.18084 1.19200 1.20318 1.20677 1.23952 1.26342 1.27344 1.28489 1.33260 1.36904 1.39947 1.42087 1.45319 1.46900 1.51261 1.52779 1.70908 5.87080 5.90186 5.90591 8.79863 22.27799 22.45758 22.48505 22.54604 22.55772 22.55925 22.57053 22.58946 22.63315 22.63751 22.64598 22.67218 22.68241 22.69097 22.69762 22.70441 22.76294 31.51729 41.56941 217.69982 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 Cl 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 -0.053708 -0.276266 -0.109813 -0.166791 -0.152386 -0.047885 -0.058548 -0.532530 -0.485270 -0.467459 -0.542775 -0.785004 -0.631838 0.114689 0.298240 -0.365512 -0.338565 -0.210756 -0.224039 -0.100024 0.244642 0.233506 0.220628 0.213657 0.226585 0.226591 0.229950 0.204872 0.210591 0.222702 0.253598 0.228453 0.212982 0.221261 0.219928 0.236881 0.265505 0.220753 0.268807 0.258343 0.258271 0.257736 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 Cl O N C C C C C C C C C C C C C C C C C -0.053708 -0.276266 -0.109813 0.077851 0.081119 0.172744 0.155109 -0.079354 -0.050448 -0.034166 -0.060724 -0.130832 0.091300 0.114689 0.298240 -0.096706 -0.080222 0.047516 0.033697 -0.100024 0.00000 -1.42266415e+00 -7.05356521e-01 8.34190436e-01 2.30751848e+02 -3.38855724e+01 1.78593148e+02 -7.54943482e+00 -5.74238077e+00 1.75069832e+02 -10.7320 -7.3237 -0.0023 -0.0014 0.0005 7.6675 20.6437 25.5159 42.0684 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1595 22.4900 41.9783 61.7756 73.8128 90.8002 103.3091 141.5824 152.0956 171.6927 196.4931 226.6706 235.9212 254.6889 277.0702 289.8352 316.1724 325.4189 366.0448 374.3461 409.6459 435.9620 447.2349 469.0991 476.4157 507.6113 543.8820 555.9753 620.0980 664.3057 684.7423 728.2703 730.4352 738.8629 748.1751 797.6308 805.4776 828.5210 833.4435 842.1353 882.5034 903.0058 905.4218 919.9865 928.4328 959.4271 961.4480 969.2161 971.9625 989.2108 999.8167 1007.1750 1028.2617 1053.1052 1058.2143 1071.8136 1072.6363 1093.2086 1102.4155 1107.6899 1115.8533 1123.7471 1144.2241 1162.3757 1173.6317 1182.9892 1191.6550 1212.8236 1232.7821 1240.9099 1252.7140 1261.0189 1268.0472 1282.6005 1288.4897 1291.9664 1303.0329 1316.3745 1330.1488 1345.1019 1355.7241 1364.4171 1388.9724 1389.9797 1393.4637 1424.4297 1456.7515 1462.2267 1466.3624 1472.3929 1476.1144 1476.8536 1484.8165 1494.8398 1497.6996 1549.1836 1581.9417 1595.0610 2940.0811 2962.3210 2971.6698 2976.1152 2986.8642 2993.5231 3003.9077 3010.1510 3044.8879 3048.9134 3058.3080 3059.8936 3060.5938 3066.5675 3069.7487 3075.6660 3081.2831 3116.1214 3140.7983 3154.3142 3170.7400 3175.4552 4.9241 3.8697 5.7921 3.8629 5.0877 3.3941 3.3747 1.1854 4.7341 3.0953 1.2824 2.5719 3.3223 6.1913 4.8721 2.2388 3.9340 2.5487 3.0155 2.8582 2.9111 2.2453 3.0064 6.2164 3.1639 3.0881 3.3662 3.6372 6.9916 5.6952 5.2923 4.5974 3.9512 3.5485 3.7225 1.7537 2.1080 1.8965 1.2958 1.6154 2.3967 3.1867 2.4606 2.0452 2.7664 1.3544 1.6021 1.7224 1.4039 1.4686 3.4074 1.8150 1.5490 1.9344 2.0344 2.3590 1.9219 1.5683 1.7208 1.3784 1.3619 1.2982 1.6341 1.7655 2.1261 1.1184 1.9075 1.4434 1.6775 2.5722 1.5153 1.3772 1.5656 1.6092 1.3541 1.2583 1.5379 1.4442 1.5648 1.3447 1.5104 4.1726 1.6723 1.8381 2.3122 1.2683 1.1042 1.1270 1.0666 1.0662 2.2943 1.0688 1.0792 1.1514 1.0906 5.8994 7.5973 6.2819 1.0829 1.0690 1.0364 1.0432 1.0784 1.0592 1.0601 1.0638 1.0913 1.0985 1.0915 1.0987 1.0978 1.1026 1.1018 1.1034 1.0933 1.0998 1.0893 1.0888 1.0958 1.0975 0.0011 0.0012 0.0060 0.0087 0.0163 0.0165 0.0212 0.0140 0.0645 0.0538 0.0292 0.0779 0.1089 0.2366 0.2204 0.1108 0.2317 0.1590 0.2381 0.2360 0.2878 0.2514 0.3543 0.8060 0.4231 0.4688 0.5867 0.6624 1.5840 1.4808 1.4620 1.4366 1.2421 1.1413 1.2277 0.6574 0.8058 0.7670 0.5303 0.6750 1.0997 1.5310 1.1885 1.0199 1.4050 0.7346 0.8725 0.9533 0.7814 0.8467 2.0069 1.0848 0.9650 1.2640 1.3422 1.5967 1.3028 1.1043 1.2321 0.9964 0.9991 0.9659 1.2605 1.4055 1.7254 0.9222 1.5960 1.2509 1.5020 2.3337 1.4010 1.2903 1.4832 1.5597 1.3245 1.2375 1.5385 1.4745 1.6312 1.4335 1.6356 4.5767 1.9009 2.0924 2.6452 1.5162 1.3806 1.4198 1.3513 1.3618 2.9453 1.3735 1.4019 1.5159 1.4413 8.3419 11.2019 9.4166 5.5149 5.5268 5.3926 5.4439 5.6685 5.5922 5.6358 5.6794 5.9615 6.0166 6.0148 6.0611 6.0586 6.1091 6.1173 6.1499 6.1156 6.2919 6.3311 6.3827 6.4909 6.5201 0.0796 0.0034 0.8720 0.5792 2.4437 1.0685 0.0180 0.2313 2.0344 0.3192 0.6758 1.0531 1.4926 1.1212 2.4530 0.4929 4.9378 2.7284 1.7766 4.7937 0.3603 3.1908 9.8793 21.8248 2.9783 10.4504 3.3547 6.7660 1.1201 8.0887 11.8543 9.3820 8.8753 17.6207 4.3820 1.0468 4.3544 2.2102 10.9565 56.6026 9.0330 1.4943 3.9404 6.5887 1.7095 2.0734 1.6474 6.2492 2.4007 4.4165 51.5639 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