Gaussian 09 GINC-KIMIK2029 CBGUSER 000264364 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.60369999999983 0 1 AuxInfo=1/0/N:18,13,16,12,11,10,19,17,9,8,14,15,7,1,6,5,3,4,2/CRV:11.3,12.3,17.1,18.1/rA:42ClOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s8;s2s3s7;s4s5s6;s2;s6;s16;s1s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13169.inp" -scrdir="/scratch/" chk=000264364.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264364 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 14 15 7 15 32 15 17 33 9 10 14 9 11 13 20 21 22 12 23 24 12 25 26 27 28 29 30 31 18 34 35 19 36 37 38 39 40 41 42 1.7937 1.3728 1.4637 1.2059 1.223 1.4838 1.406 1.0161 1.4285 1.4831 1.0227 1.5463 1.5411 1.5604 1.5432 1.5412 1.5319 1.1181 1.1059 1.1114 1.5305 1.1106 1.1138 1.5334 1.1065 1.1056 1.1083 1.107 1.0961 1.0953 1.0959 1.5145 1.1051 1.1048 1.5267 1.1153 1.1213 1.0968 1.1007 1.0964 1.1056 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 15 15 15 17 5 5 5 9 9 10 9 9 9 11 11 13 7 7 7 8 8 21 7 7 7 12 12 23 8 8 8 12 12 25 10 10 10 11 11 27 8 8 8 29 29 30 2 2 3 4 4 5 2 2 2 18 18 34 6 6 6 19 19 36 16 16 16 38 38 39 1 1 1 17 17 41 2 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 15 32 32 17 33 33 9 10 14 10 14 14 11 13 20 13 20 20 8 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 7 7 5 6 6 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 118.1509 122.7132 116.4397 120.8434 115.9671 118.4439 113.3984 109.4624 112.7039 106.4471 111.2349 106.4701 110.2276 110.2985 110.1207 108.7444 110.8712 108.3058 108.4339 112.1 111.0574 108.2222 110.3225 109.3376 105.5555 111.5222 108.8641 110.1497 110.3037 110.2516 105.5722 110.9081 110.091 109.9105 109.9403 109.9766 105.8946 111.5189 109.7768 109.4572 110.1348 109.9941 105.7977 111.2016 111.6811 111.9733 107.2335 107.1317 107.3558 122.2796 109.1101 128.5665 123.5871 121.7041 114.5794 109.8976 100.7795 108.4395 113.3839 112.675 110.9232 112.9985 107.3177 108.9406 110.9963 109.315 107.0757 111.6619 111.0302 111.4146 107.314 107.8159 107.3929 109.1045 107.7333 107.6559 111.8324 112.1621 108.173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 15 15 15 32 32 32 7 7 32 32 17 17 33 33 15 15 15 33 33 33 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 5 5 9 9 10 10 11 11 11 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 9 11 11 11 20 20 20 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 2 2 2 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 16 16 16 7 7 7 7 7 7 15 15 15 15 15 15 15 15 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 7 18 34 35 9 10 14 9 10 14 4 6 4 6 4 5 4 5 19 36 37 19 36 37 8 21 22 8 21 22 8 21 22 12 23 24 12 23 24 12 23 24 2 3 2 3 2 3 7 21 22 7 21 22 7 21 22 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 1 41 42 -1.5013 -179.2863 78.3789 -161.7149 -45.1837 -173.6006 -49.2497 71.7007 7.0947 131.4455 -107.6041 2.5971 178.5161 -178.128 -2.209 -15.7038 168.292 -155.7151 28.2808 -83.7367 153.5747 37.9683 58.2612 -64.4275 179.9661 71.5554 -52.3626 -167.7848 -53.6489 -177.5668 67.0109 -173.7607 62.3214 -53.1009 -69.9813 168.0863 52.7737 53.3898 -68.5426 176.1448 171.2515 49.3191 -65.9935 -162.7831 19.6121 80.5024 -97.1024 -40.2583 142.1369 55.1428 179.4703 -64.8689 177.8303 -57.8421 57.8186 -63.4878 60.8398 176.5005 -56.5715 65.3305 -178.3972 -178.8182 -56.9161 59.3561 62.3268 -175.7712 -59.4989 178.5427 58.7947 -61.6411 -59.1071 -178.8551 60.7091 59.6706 -60.0774 179.4868 -55.6355 66.7075 -177.5801 65.4616 -172.1954 -56.483 -178.3321 -55.9891 59.7233 57.3377 -64.7992 178.9717 -64.6524 173.2107 56.9815 179.1247 56.9878 -59.2413 51.4408 -68.2802 172.0641 -60.473 179.806 60.1503 172.4907 52.7696 -66.886 -65.7131 175.2081 53.4743 54.902 -64.1768 174.0894 172.7929 53.7142 -68.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 243 252 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= 66897 LenC2= 11957 LenP2D= 37483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.50D-03 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 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00207 0.00344 0.00434 0.00447 0.00460 0.00525 0.00576 0.00593 0.00822 0.00873 0.01169 0.01529 0.01810 0.02008 0.02064 0.02086 0.03553 0.03647 0.04029 0.04250 0.04310 0.04537 0.04760 0.04776 0.04857 0.04951 0.05050 0.05192 0.05430 0.05479 0.05514 0.05537 0.05608 0.05645 0.05729 0.05782 0.05834 0.05911 0.06428 0.06815 0.07633 0.08133 0.08146 0.08267 0.08395 0.08744 0.09407 0.09462 0.11658 0.12075 0.12827 0.13619 0.13797 0.14296 0.15200 0.15451 0.15923 0.15938 0.15988 0.15998 0.16000 0.16012 0.16045 0.16053 0.16468 0.17338 0.19611 0.20620 0.22004 0.22178 0.22322 0.22585 0.23932 0.24822 0.25463 0.25845 0.26513 0.26890 0.27302 0.27406 0.27748 0.28638 0.28800 0.29142 0.29553 0.29900 0.30731 0.30911 0.31700 0.32031 0.32137 0.32333 0.32480 0.32728 0.32785 0.32854 0.32952 0.32980 0.33036 0.33086 0.33108 0.33140 0.33202 0.33634 0.34055 0.34095 0.34129 0.34182 0.34601 0.35290 0.36417 0.37450 0.41103 0.43124 0.44388 0.45035 0.50535 0.82363 1.00010 RFO step: Lambda=-1.23683470D-07. 1 2 3 0.00169285 0.00000418 0.00000000 0.00000244 0.00000099 0.00000099 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 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 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 3.60202 2.63058 2.82958 2.36535 2.40461 2.79116 2.63818 1.93087 2.64308 2.76097 1.93007 2.95602 2.94184 2.93679 2.93071 2.92703 2.91773 2.10028 2.09706 2.09223 2.91646 2.08772 2.08303 2.92137 2.09951 2.09346 2.09349 2.09166 2.08971 2.09085 2.09232 2.89351 2.08178 2.08595 2.88940 2.09083 2.09250 2.08620 2.08390 2.08998 2.07924 2.07742 2.02989 2.12370 2.03104 2.06465 2.10547 2.11644 2.05024 1.88240 1.95188 1.88717 1.91136 1.85619 1.97045 1.92359 1.92579 1.89701 1.95200 1.87616 1.88748 1.97785 1.91162 1.87911 1.92611 1.89699 1.86832 1.94661 1.88128 1.89611 1.91972 1.93884 1.87907 1.94974 1.89827 1.91160 1.90993 1.92768 1.86442 1.94672 1.91085 1.90477 1.91218 1.92214 1.86536 1.93643 1.94896 1.93332 1.88262 1.87904 1.88078 2.15389 1.94988 2.17696 2.14946 2.13275 2.00076 1.93500 1.80528 1.88978 1.95862 1.94487 1.92449 1.97338 1.93379 1.85432 1.91657 1.89384 1.88876 1.93675 1.93280 1.91397 1.90414 1.88731 1.88764 1.91842 1.83049 1.83541 1.96077 1.96156 1.94807 -0.01442 -3.08389 1.47829 -2.70221 -0.66026 3.03775 -1.14284 1.03718 0.27892 2.38152 -1.72165 0.16193 -3.00190 2.91369 -0.25014 -0.08875 3.07485 -3.06726 0.09633 -1.90877 2.21430 0.16664 1.07576 -1.08436 -3.13202 1.17342 -0.98558 -3.01130 -0.95443 -3.11343 1.14404 -3.08877 1.03542 -0.99030 -1.12806 3.04613 1.01469 0.95757 -1.15143 3.10032 3.02210 0.91310 -1.11833 -2.76167 0.45318 1.50374 -1.56459 -0.59274 2.62211 0.95145 3.10250 -1.13683 3.11580 -1.01634 1.02752 -1.10046 1.05058 3.09444 -0.94741 1.16257 -3.08887 -3.09652 -0.98655 1.04519 1.11736 -3.05585 -1.02411 3.12359 1.02273 -1.07366 -1.01172 -3.11259 1.07420 1.05084 -1.05002 3.13677 -0.98906 1.13026 -3.11679 1.09734 -3.06653 -1.03039 -3.10717 -0.98785 1.04829 0.98100 -1.13755 3.09867 -1.12218 3.04246 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0.00000 -0.00019 0.00014 0.00011 -0.00002 -0.00004 0.00013 -0.00002 -0.00002 -0.00003 -0.00017 -0.00001 -0.00008 0.00000 0.00020 0.00002 0.00051 0.00006 -0.00044 -0.00047 -0.00042 0.00131 0.00115 0.00115 0.00409 0.00393 0.00393 0.00048 0.00056 -0.00239 -0.00231 -0.00049 -0.00057 -0.00096 -0.00104 -0.00056 -0.00028 -0.00036 -0.00010 0.00018 0.00010 -0.00021 -0.00013 -0.00010 -0.00009 -0.00001 0.00002 -0.00003 0.00005 0.00008 0.00021 0.00022 0.00013 0.00009 0.00011 0.00002 0.00011 0.00012 0.00003 -0.00122 -0.00166 -0.00130 -0.00174 -0.00121 -0.00165 0.00009 0.00013 0.00010 0.00006 0.00010 0.00007 0.00010 0.00013 0.00011 -0.00001 0.00006 0.00005 -0.00003 0.00005 0.00003 -0.00008 -0.00001 -0.00002 0.00013 0.00017 0.00013 0.00016 0.00019 0.00016 0.00019 0.00022 0.00019 -0.00004 -0.00002 -0.00004 -0.00014 -0.00011 -0.00013 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00012 -0.00009 -0.00011 -0.00009 -0.00007 -0.00008 -0.00030 -0.00022 -0.00025 -0.00020 -0.00012 -0.00014 -0.00033 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0.00001 -0.00014 -0.00002 -0.00001 0.00009 -0.00005 0.00003 -0.00004 0.00003 0.00017 0.00007 0.00004 -0.00026 -0.00001 -0.00010 0.00044 -0.00013 -0.00007 -0.00013 0.00010 -0.00001 -0.00005 0.00201 0.00190 0.00186 0.00012 0.00008 -0.00177 -0.00182 -0.00002 0.00003 -0.00121 -0.00117 -0.00005 -0.00001 -0.00001 0.00109 0.00113 0.00113 -0.00037 -0.00027 -0.00024 -0.00025 -0.00014 -0.00011 -0.00015 -0.00004 -0.00001 0.00002 -0.00004 0.00007 -0.00008 -0.00014 -0.00003 -0.00009 -0.00016 -0.00004 -0.00090 -0.00035 -0.00099 -0.00044 -0.00092 -0.00037 0.00033 0.00021 0.00022 0.00037 0.00026 0.00026 0.00046 0.00034 0.00035 -0.00009 -0.00011 -0.00011 -0.00010 -0.00013 -0.00013 -0.00030 -0.00032 -0.00032 0.00000 0.00002 -0.00001 -0.00005 -0.00003 -0.00005 0.00007 0.00010 0.00007 0.00022 0.00018 0.00013 0.00014 0.00010 0.00005 0.00021 0.00017 0.00012 -0.00017 -0.00015 -0.00013 -0.00013 -0.00012 -0.00010 -0.00014 -0.00012 -0.00010 0.00014 0.00022 0.00022 0.00009 0.00017 0.00017 0.00011 0.00020 0.00019 0.00050 0.00025 0.00045 0.00055 0.00030 0.00050 0.00037 0.00012 0.00032 0.00022 -0.00001 -0.00002 -0.00011 -0.00019 0.00016 0.00052 0.00014 -0.00011 0.00010 0.00001 0.00004 0.00002 0.00002 -0.00009 -0.00005 0.00000 -0.00007 0.00007 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00007 -0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00000 -0.00004 0.00006 -0.00014 -0.00071 -0.00074 0.00022 0.00004 -0.00003 -0.00004 -0.00011 0.00031 -0.00014 0.00015 -0.00014 -0.00005 0.00004 -0.00022 0.00002 0.00002 0.00019 -0.00007 0.00006 -0.00001 -0.00014 0.00024 -0.00007 0.00004 -0.00024 -0.00002 0.00015 -0.00004 0.00010 -0.00004 0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00010 -0.00006 -0.00004 -0.00003 0.00004 -0.00001 -0.00003 0.00005 0.00004 -0.00006 -0.00001 0.00000 0.00003 -0.00020 0.00016 0.00011 0.00016 -0.00028 -0.00009 -0.00004 -0.00001 0.00008 0.00003 0.00001 -0.00006 0.00004 0.00016 -0.00023 0.00014 -0.00003 -0.00004 -0.00005 0.00022 -0.00008 0.00001 -0.00006 -0.00013 0.00016 -0.00001 0.00004 -0.00006 0.00001 0.00041 0.00051 -0.00057 -0.00054 -0.00055 0.00141 0.00114 0.00110 0.00610 0.00583 0.00579 0.00061 0.00064 -0.00416 -0.00412 -0.00051 -0.00054 -0.00217 -0.00221 -0.00062 -0.00030 -0.00037 0.00099 0.00131 0.00123 -0.00058 -0.00040 -0.00034 -0.00034 -0.00015 -0.00010 -0.00017 0.00001 0.00007 0.00023 0.00018 0.00020 0.00002 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00211 -0.00201 -0.00229 -0.00219 -0.00213 -0.00202 0.00042 0.00035 0.00032 0.00044 0.00036 0.00034 0.00056 0.00048 0.00045 -0.00010 -0.00005 -0.00007 -0.00012 -0.00008 -0.00009 -0.00038 -0.00033 -0.00035 0.00013 0.00019 0.00013 0.00011 0.00016 0.00010 0.00026 0.00032 0.00026 0.00018 0.00016 0.00009 0.00001 -0.00002 -0.00008 0.00020 0.00018 0.00011 -0.00020 -0.00015 -0.00015 -0.00025 -0.00021 -0.00021 -0.00023 -0.00019 -0.00019 -0.00016 0.00000 -0.00003 -0.00011 0.00005 0.00002 -0.00021 -0.00005 -0.00008 0.00054 0.00041 0.00041 0.00037 0.00024 0.00024 0.00029 0.00015 0.00016 3.60224 2.63057 2.82956 2.36524 2.40441 2.79132 2.63870 1.93101 2.64297 2.76107 1.93008 2.95606 2.94186 2.93681 2.93062 2.92698 2.91773 2.10021 2.09713 2.09222 2.91645 2.08772 2.08301 2.92137 2.09951 2.09348 2.09347 2.09168 2.08973 2.09088 2.09233 2.89349 2.08176 2.08597 2.88934 2.09081 2.09247 2.08622 2.08394 2.08998 2.07924 2.07737 2.02994 2.12356 2.03033 2.06391 2.10569 2.11648 2.05021 1.88236 1.95177 1.88747 1.91121 1.85634 1.97031 1.92354 1.92583 1.89679 1.95202 1.87618 1.88766 1.97777 1.91168 1.87910 1.92597 1.89723 1.86825 1.94665 1.88105 1.89609 1.91987 1.93880 1.87917 1.94970 1.89831 1.91160 1.90996 1.92768 1.86439 1.94682 1.91078 1.90473 1.91215 1.92218 1.86535 1.93640 1.94902 1.93336 1.88257 1.87903 1.88077 2.15392 1.94968 2.17712 2.14957 2.13291 2.00048 1.93491 1.80524 1.88977 1.95870 1.94491 1.92450 1.97332 1.93383 1.85448 1.91634 1.89399 1.88872 1.93671 1.93275 1.91419 1.90406 1.88731 1.88757 1.91828 1.83064 1.83541 1.96081 1.96150 1.94808 -0.01401 -3.08338 1.47772 -2.70274 -0.66080 3.03916 -1.14170 1.03828 0.28502 2.38735 -1.71586 0.16254 -3.00126 2.90954 -0.25426 -0.08926 3.07430 -3.06943 0.09413 -1.90939 2.21400 0.16626 1.07675 -1.08305 -3.13078 1.17283 -0.98597 -3.01163 -0.95477 -3.11358 1.14394 -3.08895 1.03543 -0.99023 -1.12783 3.04630 1.01490 0.95759 -1.15147 3.10031 3.02212 0.91307 -1.11834 -2.76378 0.45118 1.50144 -1.56678 -0.59487 2.62009 0.95188 3.10284 -1.13651 3.11624 -1.01598 1.02786 -1.09991 1.05106 3.09490 -0.94750 1.16252 -3.08894 -3.09665 -0.98662 1.04510 1.11698 -3.05618 -1.02446 3.12373 1.02292 -1.07354 -1.01161 -3.11242 1.07431 1.05111 -1.04970 3.13703 -0.98888 1.13042 -3.11670 1.09734 -3.06655 -1.03048 -3.10697 -0.98767 1.04840 0.98080 -1.13770 3.09851 -1.12243 3.04225 0.99528 3.11303 0.99453 -1.05244 0.97027 -1.14700 3.05430 -1.03869 3.12723 1.04535 3.07642 0.95915 -1.12273 -1.12437 3.12759 0.91319 1.04500 -0.98622 3.08257 3.10617 1.07494 -1.13945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000016 0.009804 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.251791e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 14 15 7 15 32 15 17 33 9 10 14 9 11 13 20 21 22 12 23 24 12 25 26 27 28 29 30 31 18 34 35 19 36 37 38 39 40 41 42 1.9061 1.392 1.4973 1.2517 1.2725 1.477 1.3961 1.0218 1.3987 1.461 1.0213 1.5643 1.5568 1.5541 1.5509 1.5489 1.544 1.1114 1.1097 1.1072 1.5433 1.1048 1.1023 1.5459 1.111 1.1078 1.1078 1.1069 1.1058 1.1064 1.1072 1.5312 1.1016 1.1038 1.529 1.1064 1.1073 1.104 1.1028 1.106 1.1003 1.0993 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 15 15 15 17 5 5 5 9 9 10 9 9 9 11 11 13 7 7 7 8 8 21 7 7 7 12 12 23 8 8 8 12 12 25 10 10 10 11 11 27 8 8 8 29 29 30 2 2 3 4 4 5 2 2 2 18 18 34 6 6 6 19 19 36 16 16 16 38 38 39 1 1 1 17 17 41 2 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 15 32 32 17 33 33 9 10 14 10 14 14 11 13 20 13 20 20 8 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 7 7 5 6 6 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 116.3039 121.6788 116.37 118.2957 120.6348 121.263 117.4702 107.8535 111.8343 108.1267 109.5127 106.3519 112.8986 110.2135 110.3399 108.6909 111.8412 107.4961 108.1444 113.3222 109.5277 107.6653 110.358 108.6897 107.0471 111.5326 107.7897 108.6391 109.9918 111.0871 107.6628 111.7117 108.7626 109.5268 109.431 110.4481 106.8234 111.5389 109.4835 109.1354 109.5597 110.1306 106.8774 110.9495 111.6673 110.7709 107.8662 107.6609 107.7605 123.4089 111.72 124.7305 123.1547 122.1974 114.6351 110.8675 103.4347 108.2762 112.2204 111.4331 110.2649 113.0664 110.7979 106.2446 109.8112 108.5093 108.2177 110.9679 110.7414 109.6621 109.0991 108.1346 108.1536 109.9171 104.8792 105.1615 112.3436 112.3889 111.6162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 15 15 15 32 32 32 7 7 32 32 17 17 33 33 15 15 15 33 33 33 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 5 5 9 9 10 10 11 11 11 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 9 11 11 11 20 20 20 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 2 2 2 34 34 34 35 35 35 6 6 6 36 36 36 37 37 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 16 16 16 7 7 7 7 7 7 15 15 15 15 15 15 15 15 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 3 7 18 34 35 9 10 14 9 10 14 4 6 4 6 4 5 4 5 19 36 37 19 36 37 8 21 22 8 21 22 8 21 22 12 23 24 12 23 24 12 23 24 2 3 2 3 2 3 7 21 22 7 21 22 7 21 22 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 1 41 -0.8263 -176.694 84.6998 -154.825 -37.83 174.0503 -65.4797 59.4259 15.9812 136.4511 -98.6433 9.2781 -171.9961 166.9423 -14.3318 -5.0847 176.1759 -175.741 5.5196 -109.3647 126.87 9.5477 61.6363 -62.129 -179.4513 67.2319 -56.4694 -172.5345 -54.685 -178.3863 65.5485 -176.9737 59.325 -56.7401 -64.6329 174.5302 58.1377 54.8646 -65.9723 177.6352 173.1539 52.3169 -64.0755 -158.232 25.9654 86.1579 -89.6447 -33.9616 150.2359 54.5142 177.7599 -65.1354 178.5222 -58.2322 58.8726 -63.0519 60.1938 177.2986 -54.2824 66.6105 -176.9795 -177.4178 -56.5249 59.8851 64.0199 -175.0872 -58.6772 178.9687 58.5982 -61.5164 -57.9675 -178.338 61.5474 60.2088 -60.1617 179.7237 -56.6688 64.7592 -178.5788 62.8727 -175.6993 -59.0372 -178.0275 -56.5995 60.0625 56.2071 -65.1767 177.5405 -64.296 174.3202 57.0374 178.3768 56.9931 -60.2898 55.6015 -65.7183 175.0005 -59.5062 179.174 59.8928 176.2783 54.9585 -64.3227 -64.4527 179.1742 52.2986 59.8531 -56.5199 176.6045 177.9539 61.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.60369999999983 AuxInfo=1/0/N:18,13,16,12,11,10,19,17,9,8,14,15,7,1,6,5,3,4,2/CRV:11.3,12.3,17.1,18.1/rA:42ClOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s8;s2s3s7;s4s5s6;s2;s6;s16;s1s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.484104 0.000000 5.486048 2.259866 0.000000 4.771792 4.053164 3.458193 0.000000 4.949847 3.624783 2.802070 2.318476 0.000000 3.175947 5.596716 4.285548 2.317861 2.385014 0.000000 6.249564 2.392080 2.497003 2.894105 1.483817 3.786875 0.000000 7.807746 4.369692 4.750425 4.995605 3.099478 5.174254 2.562773 0.000000 7.159788 3.039811 3.316478 4.385155 2.474196 4.830341 1.546284 1.543161 0.000000 7.165965 2.715846 3.636846 2.909215 2.518293 4.378669 1.541075 2.980317 2.547954 0.000000 8.565971 4.516168 5.411939 5.001100 3.709966 5.635319 2.974583 1.541210 2.531170 2.532849 0.000000 7.802816 4.134506 4.961279 3.759550 3.118278 4.746742 2.539291 2.532433 2.957437 1.530521 1.533351 0.000000 8.938225 5.344120 5.784130 6.494328 4.473873 6.514996 3.908027 1.531903 2.520810 4.388463 2.530680 3.890919 0.000000 6.205790 1.372827 1.205877 3.213577 2.438766 4.379540 1.560381 3.890756 2.488756 2.544117 4.351054 3.907976 5.002264 0.000000 4.187549 4.243578 3.265062 1.223018 1.406044 1.428451 2.536475 4.356532 3.816367 3.046643 4.675914 3.690154 5.797228 3.120771 0.000000 8.033726 1.463703 2.721097 5.013843 4.851988 6.603873 3.777746 5.751615 4.347126 4.121627 5.940974 5.567904 6.592264 2.433751 5.315895 0.000000 2.709418 6.486927 5.119714 2.755134 3.720399 1.483075 4.996686 6.594821 6.194590 5.399010 6.916001 5.848139 7.973390 5.352885 2.468841 7.323107 0.000000 8.518486 2.438229 3.144974 6.117767 5.485791 7.359093 4.441285 6.029971 4.562626 5.105760 6.492306 6.433343 6.570974 3.114309 6.178786 1.514477 8.195102 0.000000 1.793744 6.647334 4.956659 3.432173 4.384537 2.509908 5.562143 7.440898 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3.394574 2.803254 1.104774 2.824407 2.183626 4.581940 2.749516 4.103118 3.804337 6.503848 4.678815 7.505112 4.056148 3.809089 2.599875 0.000000 7.327967 3.037495 3.859188 2.369133 2.739077 4.157373 2.176100 4.010310 3.500656 1.102290 3.516963 2.195684 5.477727 2.855161 2.835573 4.351587 5.002549 5.530113 6.135383 4.219379 4.345158 3.799557 1.781728 0.000000 9.517073 4.546208 5.685851 5.781475 4.387464 6.562266 3.421403 2.177273 2.823674 2.831049 1.111014 2.183344 2.766096 4.569559 5.491966 5.926079 7.852307 6.290952 8.941571 3.077610 3.834836 2.635555 2.650218 3.840466 0.000000 9.100682 5.800780 6.449365 5.967306 4.420303 6.243138 4.017440 2.184826 3.502900 3.516399 1.107811 2.194025 2.803692 5.469194 5.459960 7.265346 7.528337 7.713327 8.731109 2.478017 4.354053 3.820385 3.837878 4.363897 1.781582 0.000000 7.257487 4.884279 5.190773 3.699979 2.766650 4.146360 2.840631 2.845769 3.380036 2.179369 2.182635 1.107827 4.277208 4.308194 3.330706 6.356656 5.260674 7.204445 6.586972 2.638281 4.216999 4.046391 3.094773 2.509844 3.097076 2.508847 0.000000 8.858868 4.821719 5.878080 4.569652 4.064148 5.653880 3.515154 3.519717 3.969468 2.174148 2.189251 1.106860 4.743343 4.755777 4.602976 6.258512 6.657434 7.150212 7.982952 3.815621 5.024481 4.182677 2.504054 2.525953 2.503328 2.538163 1.778881 0.000000 9.333649 6.489768 6.702204 7.266055 5.134812 7.045942 4.787674 2.197206 3.510958 5.063673 2.808369 4.260984 1.105828 5.999498 6.455188 7.775435 8.482177 7.740625 9.386417 2.514284 3.793669 3.777451 5.280802 6.084056 3.097015 2.595774 4.490123 4.939795 0.000000 8.504670 5.801521 5.624854 6.879223 4.603419 6.537350 4.273817 2.206714 2.796723 5.062528 3.531920 4.760811 1.106428 5.170672 5.984363 6.908839 7.996552 6.661939 8.651410 2.525021 2.573806 3.108347 5.276987 6.075661 3.796018 3.813290 4.981007 5.667387 1.788233 0.000000 9.674920 5.360887 5.914580 7.062127 5.058484 7.273589 4.260084 2.195983 2.807061 4.590510 2.834648 4.250227 1.107209 5.144926 6.428994 6.501356 8.711032 6.289086 9.516441 3.095952 3.146941 2.562437 4.478536 5.689283 2.582231 3.189441 4.828722 4.926146 1.786528 1.788146 0.000000 4.922040 4.326733 3.154531 3.232497 1.021773 2.505550 2.136882 2.933840 2.498886 3.338157 3.879463 3.641785 4.119080 3.042201 2.084554 5.484334 3.955308 5.986529 4.677739 2.393966 2.362045 3.563210 4.204606 3.716165 4.681090 4.532713 3.262142 4.708711 4.771864 4.065622 4.864128 0.000000 2.914900 5.930076 4.352746 3.254477 2.543690 1.021349 4.009514 5.030424 4.748473 4.897583 5.738398 5.134791 6.212158 4.607608 2.117100 6.899896 2.134128 7.601049 2.827741 4.241604 4.566738 5.786757 5.909365 4.809257 6.662611 6.200823 4.383711 6.028681 6.682611 6.101206 7.057434 2.270472 0.000000 9.443190 2.054782 3.758360 5.250623 5.611495 7.114180 4.474504 6.487243 5.144551 4.548744 6.514235 6.014337 7.358973 3.277680 5.841157 1.101630 7.789599 2.198612 8.177731 7.150473 5.510115 4.609163 3.916320 4.534549 6.164308 7.602153 6.714893 6.344301 8.341026 7.643291 7.021704 6.308096 7.695106 0.000000 7.929228 2.120651 2.455875 4.435511 4.853939 5.996631 4.083389 6.389554 4.909189 4.655414 6.739371 6.179420 7.345348 2.577423 4.908490 1.103838 6.577985 2.190480 6.718673 6.829067 4.986303 4.694099 4.418851 4.553128 6.658546 7.836064 6.631522 6.739011 8.372732 7.425650 7.233419 5.449287 6.542561 1.809533 0.000000 2.990136 7.311844 5.964735 3.635777 4.390429 2.122917 5.722737 7.076865 6.831942 6.132095 7.380477 6.364005 8.418156 6.184653 3.255658 8.168968 1.106418 9.175929 2.169963 6.318149 6.863927 7.788132 7.166211 5.606372 8.305423 7.761510 5.494893 6.955094 8.800253 8.470688 9.226541 4.554533 2.533865 8.771375 7.635161 0.000000 3.804663 6.034149 4.875977 2.300253 3.878297 2.065407 4.923557 6.831213 6.281463 5.244007 7.029100 5.850709 8.272643 5.072361 2.494583 6.749361 1.107304 7.894270 2.153821 6.316975 6.413386 7.078279 6.152978 4.536525 7.790545 7.616221 5.217415 6.386642 8.818846 8.402420 8.910909 4.372843 2.984005 7.258965 6.149381 1.793408 0.000000 9.926524 2.727674 3.979321 6.505023 5.902824 7.804410 4.650901 5.864744 4.511133 5.167915 6.271405 6.381523 6.228988 3.612685 6.623177 2.184730 8.788186 1.103969 9.086575 6.684065 4.595023 3.696263 4.487836 5.658001 5.781620 7.329137 7.158357 6.923481 7.281591 6.309455 5.698996 6.255703 8.085201 2.554336 3.107956 9.768153 8.548694 0.000000 8.531280 2.803901 2.825109 5.887638 5.237603 6.837201 4.327238 5.823585 4.310293 5.299426 6.560441 6.581233 6.286406 3.036054 5.852128 2.180953 7.759550 1.102753 7.820412 6.405389 4.030737 3.870737 4.965402 5.698508 6.358650 7.627762 7.125111 7.323632 7.389324 6.122787 6.029386 5.446838 7.041145 3.110395 2.511666 8.788952 7.645827 1.797634 0.000000 9.863174 3.447162 4.121702 6.790676 6.607554 8.119145 5.578719 7.232700 5.750289 6.214559 7.713935 7.601088 7.727140 4.195383 7.042968 2.169628 8.881376 1.105972 8.927246 7.906046 5.670536 5.145655 5.667355 6.456799 7.349837 8.805140 8.256769 8.161081 8.810799 7.691113 7.320611 6.984504 8.472060 2.537944 2.556129 9.940239 8.583654 1.789405 1.788636 0.000000 2.433299 7.766467 6.040325 4.538439 5.608091 3.453601 6.785891 8.584882 7.942671 7.466604 9.095653 8.110554 9.863348 6.676170 4.412092 8.198029 2.197182 9.126435 1.100286 7.955992 7.754882 8.790102 8.349272 6.886317 9.895252 9.672345 7.434778 8.772604 10.438852 9.742906 10.578482 5.747291 3.843482 8.852711 7.390722 2.518617 2.530938 9.941120 8.679046 9.665895 0.000000 2.436764 6.282923 4.353979 3.669595 4.409166 2.742296 5.457942 7.376699 6.531384 6.379767 8.046618 7.209103 8.583739 5.143174 3.410265 6.644585 2.197004 7.440344 1.099321 6.873564 6.238623 7.315348 7.173065 5.951107 8.754849 8.750516 6.696878 7.993219 9.282641 8.394482 9.218771 4.513834 3.106473 7.408804 5.846233 3.102281 2.555413 8.269514 6.922722 7.985777 1.819427 0.000000 0.3883062 0.1820185 0.1498435 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= 233 233 234 234 234 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= 66897 LenC2= 11876 LenP2D= 37138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.53D-03 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= 233 234 234 234 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1302.80194595914 -1302.75054002644 0.051405932703 -1303.12480460636 -0.374264579917 -1303.12933617767 -0.004531571311 -1303.25085855445 -0.121522376785 -1303.27524937392 -0.024390819465 -1303.27633349753 -0.001084123612 -1303.27666071219 -0.000327214664 -1303.27667526148 -0.000014549282 -1303.27676005772 -0.000084796242 -1303.27676019652 -0.000000138799 -1303.27676032062 -0.000000124098 -1303.27676045655 -0.000000135932 -1303.27676047943 -0.000000022885 -1303.27676048102 -0.000000001585 -1303.27676048110 -0.000000000085 -1303.27676048109 0.000000000017 -1303.27676048 17 1.298522044577e+03 -6.444067379247e+03 2.151192508383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.27208654e-01 -2.65413825e-01 1.95993584e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009717601 -0.006535065 0.036903770 0.013195861 -0.006957050 -0.012452542 -0.049437973 0.021886237 0.042569209 -0.006207113 0.037278424 -0.050597181 0.000402692 -0.003390269 -0.007962925 0.000264579 0.012759031 -0.005592013 -0.016486812 0.015089568 0.006173823 0.002248843 -0.002165232 0.001896162 0.004882004 -0.000764274 0.000118271 0.000999414 0.004395562 -0.015674988 -0.001923055 -0.005477573 -0.001442089 -0.001370453 -0.003651613 -0.007929460 -0.001092727 -0.003376291 0.002668504 0.035326608 -0.028643572 -0.034915449 0.006870637 -0.041066772 0.054571363 0.001841511 0.004431143 -0.007998284 0.003065643 -0.011937423 -0.012367436 -0.000003352 0.003072580 0.010218725 0.004698382 0.016112640 -0.030764495 0.003244435 0.001926081 -0.001677686 -0.003255229 -0.000071693 0.001812016 -0.002069611 -0.002358886 -0.002061785 -0.001122953 -0.004295636 0.003980345 0.004829899 -0.002157420 0.006807465 0.001289619 0.002945944 0.001224464 0.000098179 -0.002177850 0.000990987 0.000200571 -0.000554138 0.001391331 0.000000881 0.000846696 -0.000480741 0.001246119 -0.006239498 -0.001748607 -0.001851482 0.000680454 0.007517213 0.004779307 0.005173626 -0.002336872 -0.003185947 -0.002050955 0.002763349 0.002287906 -0.002781333 0.002174998 -0.001888526 0.006508192 0.003174623 0.000888460 0.002405360 0.000678174 0.000884830 0.006735472 0.000234048 0.002311386 -0.001266255 0.011391068 0.005067830 -0.001878926 -0.002280407 -0.002312448 -0.000265819 0.000252979 0.000655892 0.006138650 -0.000828607 0.001489434 -0.002553521 0.000692538 -0.001145640 -0.005768596 -0.001093858 0.054571363 0.013309960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1303.29516129933 -1303.29524097362 -0.000079674296 -1303.29524059475 0.000000378871 -1303.29543364580 -0.000193051045 -1303.29543223250 0.000001413298 -1303.29543424755 -0.000002015048 -1303.29543427958 -0.000000032034 -1303.29543431864 -0.000000039056 -1303.29543431894 -0.000000000302 -1303.29543431917 -0.000000000231 -1303.29543431917 -0.000000000001 -1303.29543432 11 1.297851273392e+03 -6.397478107238e+03 2.128341465573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 0.74382 1.22405 0.97380 1.01276 1.07823 0.93193 1.80187 1.79580 1.78983 0.22798 0.22840 0.22888 0.90539 0.82890 0.75272 0.97787 0.84998 0.73833 1.13240 0.85926 0.95029 0.90157 1.18769 1.00424 1.22348 0.39164 0.19751 0.42034 1.13252 0.85915 0.97431 0.85711 1.07247 1.26972 1.03810 0.31786 0.40090 0.31670 1.13249 0.85923 0.96784 0.86399 1.28664 1.05675 1.04571 0.45288 0.34243 0.30793 1.15912 0.83111 0.81303 0.76580 0.94834 1.12787 1.04123 0.14000 0.39661 0.24853 1.15909 0.83126 0.81605 0.71108 0.94072 1.12001 1.06558 0.11446 0.35766 0.29306 1.17440 0.81383 0.72819 0.58091 0.79831 0.83399 0.91469 -0.05876 -0.07155 -0.04249 1.17434 0.81413 0.72376 0.53746 0.88424 0.85738 0.86698 0.07558 0.05928 0.01142 1.17430 0.81405 0.71985 0.69011 0.88954 0.88190 0.88567 0.22576 0.12711 0.18860 1.17426 0.81416 0.72076 0.66527 0.93796 0.88423 0.85005 0.22069 0.09304 0.12181 1.17431 0.81422 0.72293 0.63049 0.88486 0.91299 0.85542 0.15069 0.19651 0.07689 1.17428 0.81421 0.72126 0.63425 0.89340 0.86869 0.89798 0.14233 0.10144 0.15138 1.17426 0.81429 0.72366 0.71499 0.88910 0.91567 0.89804 0.18312 0.23069 0.20065 1.17467 0.81370 0.80389 0.27423 0.76175 0.89498 0.76548 0.10858 0.06187 0.13435 1.17449 0.81441 0.79419 0.12068 0.85451 0.80582 0.83131 0.08895 0.09738 0.09748 1.17445 0.81418 0.75122 0.60476 0.97436 0.66496 0.93327 0.14647 0.06145 0.12760 1.17428 0.81431 0.73192 0.60655 0.79771 0.94288 0.90877 0.03562 0.20284 0.11902 1.17423 0.81440 0.72771 0.67463 0.90970 0.92208 0.88627 0.18935 0.21451 0.15729 1.17451 0.81408 0.73937 0.75907 0.95318 0.85607 0.76253 0.22548 0.15540 0.11044 0.51726 0.27611 0.51301 0.26219 0.51159 0.25432 0.51181 0.26653 0.50914 0.22318 0.51260 0.29857 0.51511 0.28457 0.51269 0.27480 0.51403 0.28833 0.51053 0.26976 0.51104 0.27555 0.51003 0.27944 0.49856 0.21276 0.49355 0.21253 0.51615 0.26145 0.50999 0.25186 0.51165 0.24784 0.50003 0.23227 0.50890 0.26814 0.50837 0.24060 0.50715 0.27403 0.50977 0.22716 0.50800 0.20482 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.090542 -0.268422 -0.238836 -0.315893 -0.471654 -0.408991 0.328475 -0.004565 -0.596885 -0.482236 -0.419308 -0.399233 -0.744473 0.206501 0.320776 -0.252713 -0.333893 -0.670181 -0.550140 0.206632 0.224801 0.234094 0.221661 0.267682 0.188829 0.200319 0.212517 0.197641 0.219710 0.213403 0.210532 0.288679 0.293917 0.222395 0.238152 0.240504 0.267705 0.222959 0.251021 0.218817 0.263065 0.287176 0.00000 9.14741668e-01 -2.50163471e-01 2.06215078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3250 -0.6359 0.5241 2.4667 -118.0160 -111.2374 -129.4390 2.2241 7.2799 -0.8953 1.5481 8.3268 -9.8749 2.2241 7.2799 -0.8953 91.7048 83.6184 -4.7486 52.3103 43.7731 -54.9056 52.8811 6.3657 -3.3905 -6.0182 -6195.0517 -2485.3095 -1140.5088 -341.2818 599.5188 -107.5787 -37.5719 290.7241 -17.9954 -1456.7213 -1318.9897 -649.0525 54.0668 91.9613 -64.5718 0 -1303.2954343 8.836E-9 3.164E-5 1.1509783,6.1907672,-7.3417455,1.6535765,5.4124216,-0.6655991 C01 [X(C13H23Cl1N2O3)] 0.9147417 -0.2501635 0.2062151 @ -0.000002105 -0.000035559 0.000042977 0.000010225 -0.000022777 0.000004170 0.000039440 -0.000019649 -0.000013818 0.000031320 -0.000066830 0.000093531 0.000077046 -0.000099718 0.000004787 0.000041509 0.000009855 0.000035853 0.000046338 0.000032406 0.000007501 0.000003521 -0.000012460 0.000010330 0.000010856 -0.000020916 -0.000030376 -0.000025765 -0.000016532 0.000015707 -0.000009601 -0.000001013 0.000016395 0.000007208 0.000001605 0.000006921 -0.000008595 0.000013330 0.000002390 -0.000062784 0.000095218 -0.000000834 -0.000111457 0.000082088 -0.000184062 0.000012216 -0.000019855 -0.000010851 -0.000008326 0.000028389 -0.000012743 -0.000009878 0.000024958 -0.000036538 -0.000009374 0.000017322 -0.000048390 0.000003403 0.000016639 0.000000741 -0.000003352 0.000003626 0.000012116 -0.000002208 0.000007089 0.000004330 -0.000005474 0.000012840 0.000009954 -0.000001237 -0.000000561 0.000006585 0.000006324 0.000001116 0.000006168 0.000007301 -0.000005787 0.000007881 0.000001861 -0.000003121 0.000006148 0.000000845 -0.000002792 -0.000002658 0.000002164 -0.000009871 0.000008230 -0.000002588 0.000004138 0.000024812 0.000008756 0.000011770 0.000005161 -0.000014571 0.000020339 0.000035864 0.000003278 -0.000020410 -0.000006147 -0.000008593 -0.000003446 -0.000001242 -0.000007973 0.000003654 -0.000009788 -0.000003013 0.000010960 0.000007868 -0.000015256 -0.000019491 0.000005175 0.000006191 -0.000005562 -0.000002949 -0.000009239 -0.000004122 0.000010017 -0.000003017 0.000005845 0.000010302 -0.000000527 0.000006798 -0.000012544 0.000005128 -0.000019512 -0.000028975 267.60369999999983 AuxInfo=1/0/N:18,13,16,12,11,10,19,17,9,8,14,15,7,1,6,5,3,4,2/CRV:11.3,12.3,17.1,18.1/rA:42ClOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s8;s2s3s7;s4s5s6;s2;s6;s16;s1s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000264364 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H23ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60369999999983 0 1 AuxInfo=1/0/N:18,13,16,12,11,10,19,17,9,8,14,15,7,1,6,5,3,4,2/CRV:11.3,12.3,17.1,18.1/rA:42ClOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s8;s2s3s7;s4s5s6;s2;s6;s16;s1s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14012.inp" -scrdir="/scratch/" chk=000264364-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 000264364 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000065 0.119025 0.026544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.014376e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.9899869455 244 560 244 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 0 267.60369999999983 AuxInfo=1/0/N:18,13,16,12,11,10,19,17,9,8,14,15,7,1,6,5,3,4,2/CRV:11.3,12.3,17.1,18.1/rA:42ClOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s8;s2s3s7;s4s5s6;s2;s6;s16;s1s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.008539 0.000000 5.980025 2.328794 0.000000 5.235954 3.864238 3.274842 0.000000 5.229161 3.661857 2.804849 2.347603 0.000000 3.241534 5.459998 4.040852 2.339238 2.352253 0.000000 6.582719 2.440110 2.489652 2.880131 1.477020 3.734946 0.000000 7.800021 4.519478 4.698190 5.120493 3.062288 5.193492 2.602493 0.000000 7.329876 3.156496 3.259300 4.394943 2.458696 4.776335 1.564258 1.550867 0.000000 7.579913 2.794289 3.732250 3.068526 2.513054 4.445924 1.556753 3.007612 2.548951 0.000000 8.628857 4.696963 5.431204 5.193113 3.651845 5.696292 3.011793 1.548916 2.542502 2.554132 0.000000 8.002917 4.257091 5.014444 3.996768 3.065412 4.851241 2.563000 2.561378 2.966176 1.543324 1.545924 0.000000 8.832645 5.515564 5.709983 6.606525 4.452943 6.522258 3.955250 1.543995 2.540420 4.423388 2.561743 3.936197 0.000000 6.695369 1.392043 1.251690 3.044359 2.454599 4.224573 1.554083 3.916090 2.496176 2.592563 4.406053 3.953872 5.031015 0.000000 4.501338 4.151536 3.113978 1.272463 1.396065 1.398658 2.509253 4.396035 3.792356 3.139133 4.752089 3.803611 5.828034 3.010600 0.000000 8.591126 1.497349 2.760882 4.788037 4.888336 6.404352 3.830949 5.893908 4.443219 4.262997 6.158532 5.746113 6.747527 2.455024 5.195602 0.000000 2.820775 6.384004 4.941965 2.828813 3.714877 1.461045 4.982065 6.619105 6.159132 5.526376 7.004213 5.995192 7.975323 5.249882 2.484651 7.155186 0.000000 9.212191 2.493979 3.305490 5.991684 5.612659 7.277355 4.525470 6.128875 4.650064 5.198152 6.622803 6.547550 6.660089 3.216840 6.159177 1.531181 8.148631 0.000000 1.906105 6.936193 5.132109 3.831820 4.600700 2.494598 5.817492 7.548074 6.903434 6.608568 8.138301 7.243617 8.795189 5.765537 3.498353 7.455334 1.529006 8.317831 0.000000 7.016006 5.114480 4.867761 4.912831 2.743046 4.539371 2.860666 1.111420 2.178344 3.394000 2.160903 2.807022 2.165170 4.262703 3.997849 6.490119 5.970654 6.810826 6.920660 0.000000 6.897338 3.591986 3.051200 4.753549 2.673691 4.758478 2.199738 2.198655 1.109714 3.513257 3.511210 3.978807 2.776873 2.712207 3.985488 4.646157 6.149572 4.619088 6.680565 2.521936 0.000000 8.300791 2.823772 3.552485 5.026157 3.401106 5.735367 2.173432 2.175185 1.107160 2.800352 2.808619 3.360730 2.755175 2.660118 4.634585 4.011693 7.063238 4.050178 7.775211 3.087072 1.782591 0.000000 8.522931 2.401008 3.995383 3.890642 3.439356 5.454543 2.166777 3.394574 2.803254 1.104774 2.824406 2.183626 4.581940 2.749517 4.103118 3.804338 6.503849 4.678816 7.505112 4.056149 3.809088 2.599875 0.000000 7.327967 3.037495 3.859189 2.369133 2.739077 4.157372 2.176100 4.010310 3.500656 1.102290 3.516962 2.195684 5.477727 2.855162 2.835573 4.351588 5.002549 5.530114 6.135383 4.219379 4.345158 3.799557 1.781729 0.000000 9.517073 4.546208 5.685851 5.781475 4.387464 6.562266 3.421403 2.177273 2.823674 2.831049 1.111014 2.183344 2.766096 4.569560 5.491966 5.926080 7.852308 6.290953 8.941571 3.077611 3.834836 2.635555 2.650218 3.840466 0.000000 9.100682 5.800779 6.449365 5.967306 4.420302 6.243138 4.017439 2.184825 3.502899 3.516399 1.107810 2.194025 2.803691 5.469193 5.459959 7.265346 7.528338 7.713327 8.731109 2.478017 4.354052 3.820384 3.837878 4.363897 1.781582 0.000000 7.257486 4.884279 5.190773 3.699979 2.766649 4.146360 2.840631 2.845769 3.380036 2.179369 2.182635 1.107828 4.277208 4.308194 3.330706 6.356656 5.260674 7.204446 6.586972 2.638280 4.216998 4.046391 3.094773 2.509844 3.097077 2.508847 0.000000 8.858868 4.821719 5.878080 4.569652 4.064147 5.653880 3.515154 3.519717 3.969468 2.174148 2.189252 1.106860 4.743343 4.755777 4.602976 6.258512 6.657434 7.150213 7.982952 3.815621 5.024481 4.182677 2.504054 2.525953 2.503328 2.538163 1.778881 0.000000 9.333648 6.489768 6.702204 7.266055 5.134812 7.045942 4.787673 2.197206 3.510958 5.063673 2.808369 4.260984 1.105828 5.999498 6.455187 7.775435 8.482177 7.740625 9.386417 2.514283 3.793669 3.777451 5.280802 6.084056 3.097015 2.595774 4.490122 4.939795 0.000000 8.504669 5.801520 5.624854 6.879223 4.603419 6.537350 4.273817 2.206713 2.796723 5.062528 3.531920 4.760811 1.106428 5.170671 5.984363 6.908839 7.996552 6.661939 8.651410 2.525020 2.573805 3.108346 5.276987 6.075661 3.796018 3.813290 4.981006 5.667387 1.788233 0.000000 9.674919 5.360886 5.914580 7.062126 5.058483 7.273588 4.260084 2.195982 2.807060 4.590510 2.834648 4.250226 1.107209 5.144925 6.428994 6.501356 8.711032 6.289086 9.516441 3.095952 3.146941 2.562437 4.478535 5.689283 2.582231 3.189440 4.828721 4.926146 1.786528 1.788146 0.000000 4.922040 4.326733 3.154532 3.232497 1.021774 2.505550 2.136882 2.933840 2.498886 3.338157 3.879463 3.641785 4.119079 3.042200 2.084554 5.484334 3.955308 5.986529 4.677738 2.393967 2.362045 3.563210 4.204606 3.716165 4.681091 4.532713 3.262142 4.708712 4.771863 4.065621 4.864127 0.000000 2.914900 5.930076 4.352747 3.254477 2.543691 1.021350 4.009515 5.030424 4.748473 4.897583 5.738397 5.134790 6.212158 4.607608 2.117100 6.899896 2.134129 7.601050 2.827741 4.241604 4.566738 5.786756 5.909366 4.809257 6.662612 6.200822 4.383711 6.028681 6.682611 6.101206 7.057434 2.270471 0.000000 9.443189 2.054782 3.758360 5.250623 5.611495 7.114180 4.474504 6.487243 5.144550 4.548744 6.514235 6.014337 7.358973 3.277681 5.841156 1.101630 7.789599 2.198612 8.177730 7.150473 5.510115 4.609163 3.916320 4.534549 6.164308 7.602153 6.714893 6.344301 8.341026 7.643291 7.021704 6.308096 7.695106 0.000000 7.929227 2.120651 2.455874 4.435510 4.853938 5.996630 4.083389 6.389554 4.909189 4.655414 6.739371 6.179420 7.345348 2.577424 4.908489 1.103838 6.577985 2.190481 6.718672 6.829067 4.986303 4.694099 4.418851 4.553128 6.658547 7.836063 6.631522 6.739011 8.372732 7.425650 7.233419 5.449287 6.542560 1.809533 0.000000 2.990135 7.311844 5.964735 3.635777 4.390429 2.122917 5.722736 7.076864 6.831941 6.132095 7.380477 6.364004 8.418156 6.184652 3.255658 8.168968 1.106418 9.175929 2.169963 6.318149 6.863927 7.788131 7.166211 5.606372 8.305423 7.761510 5.494893 6.955094 8.800252 8.470687 9.226540 4.554533 2.533864 8.771375 7.635160 0.000000 3.804663 6.034149 4.875977 2.300252 3.878297 2.065406 4.923557 6.831213 6.281462 5.244007 7.029099 5.850709 8.272643 5.072361 2.494583 6.749361 1.107304 7.894270 2.153821 6.316975 6.413386 7.078278 6.152978 4.536525 7.790545 7.616221 5.217415 6.386642 8.818845 8.402419 8.910908 4.372843 2.984005 7.258965 6.149380 1.793408 0.000000 9.926524 2.727674 3.979321 6.505023 5.902823 7.804410 4.650901 5.864744 4.511133 5.167915 6.271405 6.381523 6.228989 3.612685 6.623177 2.184730 8.788186 1.103969 9.086574 6.684065 4.595024 3.696263 4.487836 5.658001 5.781620 7.329137 7.158358 6.923481 7.281592 6.309456 5.698997 6.255703 8.085201 2.554335 3.107956 9.768153 8.548693 0.000000 8.531279 2.803901 2.825108 5.887637 5.237602 6.837201 4.327238 5.823584 4.310292 5.299426 6.560440 6.581233 6.286406 3.036053 5.852128 2.180953 7.759551 1.102753 7.820411 6.405388 4.030736 3.870736 4.965402 5.698508 6.358649 7.627761 7.125110 7.323632 7.389324 6.122787 6.029386 5.446838 7.041145 3.110395 2.511667 8.788952 7.645826 1.797634 0.000000 9.863173 3.447162 4.121701 6.790675 6.607553 8.119144 5.578719 7.232699 5.750289 6.214559 7.713934 7.601087 7.727141 4.195383 7.042967 2.169627 8.881375 1.105971 8.927245 7.906046 5.670536 5.145655 5.667355 6.456798 7.349837 8.805139 8.256769 8.161080 8.810799 7.691113 7.320611 6.984504 8.472060 2.537943 2.556129 9.940238 8.583653 1.789405 1.788636 0.000000 2.433299 7.766468 6.040325 4.538439 5.608092 3.453601 6.785891 8.584883 7.942672 7.466604 9.095654 8.110555 9.863348 6.676170 4.412093 8.198029 2.197182 9.126436 1.100286 7.955993 7.754883 8.790102 8.349273 6.886317 9.895253 9.672345 7.434778 8.772604 10.438852 9.742906 10.578482 5.747291 3.843483 8.852712 7.390722 2.518618 2.530938 9.941120 8.679046 9.665894 0.000000 2.436764 6.282923 4.353979 3.669595 4.409166 2.742296 5.457941 7.376699 6.531384 6.379766 8.046617 7.209102 8.583739 5.143173 3.410265 6.644584 2.197004 7.440344 1.099321 6.873564 6.238623 7.315347 7.173065 5.951106 8.754849 8.750515 6.696878 7.993218 9.282640 8.394482 9.218771 4.513834 3.106473 7.408803 5.846232 3.102281 2.555413 8.269514 6.922722 7.985776 1.819428 0.000000 C13H23ClN2O3 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 0 267.60369999999983 AuxInfo=1/0/N:18,13,16,12,11,10,19,17,9,8,14,15,7,1,6,5,3,4,2/CRV:11.3,12.3,17.1,18.1/rA:42ClOO1O1NNCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7s8;s7;s8;s10s11;s8;s2s3s7;s4s5s6;s2;s6;s16;s1s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3883062 0.1820185 0.1498435 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= 66897 LenC2= 11876 LenP2D= 37138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.53D-03 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= 233 234 234 234 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1302.82029729968 -1302.68125758566 0.139039714017 -1303.11116306130 -0.429905475644 -1303.10271561092 0.008447450383 -1303.22291566915 -0.120200058232 -1303.29353195570 -0.070616286544 -1303.29472847634 -0.001196520640 -1303.29531061149 -0.000582135149 -1303.29534235109 -0.000031739601 -1303.29540897384 -0.000066622747 -1303.29540822684 0.000000746998 -1303.29540943953 -0.000001212692 -1303.29540950530 -0.000000065776 -1303.29540956342 -0.000000058117 -1303.29540956929 -0.000000005872 -1303.29540956980 -0.000000000509 -1303.29540956983 -0.000000000030 -1303.29540956989 -0.000000000053 -1303.29540957 18 1.297851299302e+03 -6.397478190210e+03 2.128341494392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086234. 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= 29890 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= 1.29D-14 1.00D-09 XBig12= 1.93D+02 4.77D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 7.66D+01 3.46D+00. 126 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 8.47D-02 2.63D-02. 126 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.66D-05 4.35D-04. 63 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 5.52D-09 6.68D-06. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.08D-13 4.75D-08. 1 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.71D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.44D-15 Solved reduced A of dimension 571 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.008 -2.192 168.347 -2.996 8.735 153.929 291.136 -11.123 257.138 -29.228 30.608 273.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3684.200S 2018-02-27T03:45:00.000+01:00 -100.68754 -18.80056 -18.75345 -18.72137 -14.02010 -14.01884 -10.01990 -10.01953 -9.96199 -9.95827 -9.95346 -9.94394 -9.90766 -9.90692 -9.89345 -9.88872 -9.88711 -9.88469 -9.88135 -9.16623 -6.99164 -6.97874 -6.97822 -1.00193 -0.95148 -0.92374 -0.85195 -0.83825 -0.76685 -0.75279 -0.70888 -0.68924 -0.68119 -0.66419 -0.61362 -0.59549 -0.58474 -0.55716 -0.54203 -0.53447 -0.51294 -0.49646 -0.49378 -0.45967 -0.44920 -0.42501 -0.41809 -0.41072 -0.40642 -0.39956 -0.39210 -0.39058 -0.38808 -0.37401 -0.37051 -0.35713 -0.35376 -0.34737 -0.34479 -0.33858 -0.33694 -0.33211 -0.32513 -0.32345 -0.32210 -0.30546 -0.29652 -0.28926 -0.27826 -0.26903 -0.26259 -0.25871 -0.25385 -0.25112 -0.22153 -0.21309 -0.21053 -0.20365 -0.03995 -0.03120 0.00785 0.04199 0.05375 0.07935 0.08396 0.08727 0.09545 0.10271 0.10445 0.10564 0.11819 0.12170 0.12352 0.13140 0.13261 0.14203 0.14837 0.15233 0.15511 0.15858 0.16538 0.16682 0.17161 0.17282 0.17773 0.18398 0.18709 0.18983 0.19345 0.19507 0.19940 0.20608 0.21176 0.21639 0.22385 0.23214 0.23747 0.24978 0.25124 0.25981 0.26450 0.26745 0.27203 0.27765 0.28015 0.28555 0.29378 0.29659 0.30693 0.31509 0.32336 0.32819 0.33917 0.34112 0.34827 0.35045 0.36116 0.37496 0.37758 0.38644 0.39366 0.39885 0.40906 0.42311 0.42855 0.44471 0.45463 0.46341 0.47297 0.47724 0.48333 0.49824 0.50656 0.51406 0.53061 0.54005 0.56395 0.57479 0.58528 0.59376 0.60399 0.61372 0.64906 0.67655 0.68281 0.70647 0.72159 0.73051 0.74814 0.76036 0.78261 0.80757 0.81543 0.82061 0.83139 0.84152 0.85348 0.86059 0.87616 0.88464 0.90072 0.91672 0.92825 0.94250 0.95912 0.96804 0.96989 0.98690 1.00347 1.01900 1.03056 1.05716 1.06374 1.06688 1.07593 1.08417 1.09106 1.09847 1.10836 1.12277 1.12966 1.13845 1.14583 1.15820 1.17786 1.18167 1.19154 1.22055 1.23913 1.24775 1.27532 1.30317 1.32547 1.40614 1.42607 1.43938 1.52232 1.57108 1.73087 1.73640 1.79668 5.90220 5.91248 5.92500 8.63999 22.38848 22.43947 22.48470 22.49348 22.54764 22.59822 22.60082 22.61405 22.64197 22.65263 22.68163 22.69217 22.70907 31.48021 31.56215 41.52896 41.57591 41.58074 217.51050 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.090554 -0.268435 -0.238878 -0.315921 -0.471744 -0.409016 0.328662 -0.004550 -0.596831 -0.482515 -0.419396 -0.399089 -0.744551 0.206521 0.320870 -0.252753 -0.333847 -0.670192 -0.550124 0.206648 0.224804 0.234107 0.221706 0.267702 0.188861 0.200328 0.212496 0.197639 0.219724 0.213416 0.210546 0.288686 0.293921 0.222404 0.238146 0.240508 0.267690 0.222968 0.251026 0.218823 0.263041 0.287153 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 Cl O O O N N C C C C C C C C C C C C C -0.090554 -0.268435 -0.238878 -0.315921 -0.183058 -0.115095 0.328662 0.202098 -0.137919 0.006893 -0.030208 0.011046 -0.100865 0.206521 0.320870 0.207798 0.174350 0.022625 0.000071 0.00000 -8.45779687e-01 -3.46830022e-01 -3.26070849e-01 1.93008073e+02 -2.19189354e+00 1.68347331e+02 -2.99568157e+00 8.73488846e+00 1.53928536e+02 -0.0023 -0.0021 -0.0020 1.9304 4.8132 9.1816 15.2358 29.5431 37.8208 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 14.7649 29.4957 37.7740 46.1811 56.1737 72.4907 90.2691 92.4396 100.6560 122.5662 141.5722 172.4302 197.9741 217.7173 222.3871 239.3067 252.2439 280.9461 289.3547 307.5262 311.6571 328.2220 357.4118 383.8051 387.5632 424.9738 440.1642 462.3145 472.0165 503.2583 540.6082 545.6403 593.7627 680.9786 691.8501 717.0399 720.1347 738.7001 791.1598 813.8921 828.5065 848.7846 860.0472 861.8465 900.6453 919.1161 950.5425 963.3559 980.3813 985.4907 988.2605 1015.6074 1022.7630 1054.6127 1066.5914 1084.6874 1091.2176 1096.2609 1135.1275 1142.8042 1146.2361 1155.9151 1174.4480 1186.6341 1198.8185 1223.5734 1231.6369 1251.8978 1274.7219 1276.1702 1284.0976 1293.9007 1299.9964 1304.7440 1337.2450 1342.6020 1351.0381 1352.6166 1354.6490 1367.3256 1387.3165 1388.6856 1437.9702 1440.4898 1450.2371 1456.8953 1461.2548 1464.0844 1467.1795 1469.6069 1473.5163 1478.7649 1479.6167 1485.5446 1504.0432 1622.5660 1631.8842 2951.1324 2961.5166 2966.6047 2970.0413 2984.7557 2991.5682 2992.6873 3019.0079 3024.9340 3031.8932 3038.5536 3045.4691 3050.3277 3062.1426 3063.6036 3068.1934 3085.8379 3090.0091 3093.6259 3119.7587 3153.4813 3529.7424 3550.8144 7.4156 4.6500 5.2367 4.2749 3.5575 4.2186 4.4149 3.9410 3.3424 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