Gaussian 09 GINC-KIMIK2019 CBGUSER 000278589 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.5941999999999 0 1 AuxInfo=1/0/N:12,13,6,7,9,10,16,15,11,5,8,14,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:12.3,16.1/rA:39ClO1NNCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s11;s11;s2s3s4;s4;s1s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14975.inp" -scrdir="/scratch/" chk=000278589.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 000278589 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 35 16 14 14 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 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 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 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 8 14 34 14 15 35 6 7 11 17 9 18 19 10 20 21 9 10 22 23 24 25 26 12 13 27 28 29 30 31 32 33 16 36 37 38 39 1.7939 1.2237 1.4959 1.4094 1.0192 1.4296 1.4825 1.0234 1.543 1.543 1.5541 1.1164 1.5313 1.1056 1.1077 1.5329 1.1077 1.1056 1.5419 1.5406 1.1264 1.1077 1.1082 1.1081 1.1081 1.5355 1.5355 1.1177 1.0955 1.0955 1.0954 1.0954 1.0956 1.0952 1.527 1.1211 1.1149 1.1055 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 14 15 6 6 6 7 7 11 5 5 5 9 9 18 5 5 5 10 10 20 3 3 3 9 9 10 6 6 6 8 8 23 7 7 7 8 8 25 5 5 5 12 12 13 11 11 11 28 28 29 11 11 11 31 31 32 2 2 3 4 4 4 16 16 36 1 1 1 15 15 38 3 3 3 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 15 15 15 16 16 16 16 16 16 14 34 34 15 35 35 7 11 17 11 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 10 22 10 22 22 8 23 24 23 24 24 8 25 26 25 26 26 12 13 27 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 4 4 16 36 37 36 37 37 15 38 39 38 39 39 118.0008 114.572 119.2973 116.1267 117.9178 113.3444 109.283 111.1089 108.4569 111.1293 108.453 108.3285 111.5061 110.1246 110.0047 110.2164 109.1755 105.6439 111.7827 109.9539 110.0171 109.0534 110.215 105.6311 111.9039 108.6115 106.8571 111.334 108.646 109.3659 112.9356 109.7741 110.1259 108.6106 109.6908 105.4193 113.2349 109.7954 109.6607 109.8162 108.2555 105.7987 111.2106 111.2974 108.3881 109.1869 108.3292 108.3356 111.1304 111.8133 111.6338 107.2195 107.287 107.5133 111.623 111.1039 111.8519 107.2583 107.5597 107.1996 123.0296 121.7676 115.2027 113.2637 108.7357 107.4157 109.0913 110.9568 107.1749 109.155 107.7452 107.7156 111.8514 111.9717 108.231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 34 34 34 8 8 34 34 15 15 35 35 14 14 14 35 35 35 7 7 7 11 11 11 17 17 17 6 6 6 11 11 11 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 5 5 5 13 13 13 27 27 27 5 5 5 12 12 12 27 27 27 4 4 4 36 36 36 37 37 37 3 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 10 22 9 10 22 2 4 2 4 2 3 2 3 16 36 37 16 36 37 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 12 13 27 12 13 27 12 13 27 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 38 39 1 38 39 1 38 39 -80.5231 156.1681 38.2865 67.9654 -55.3433 -173.225 -14.4248 165.5039 -161.3966 18.5321 -13.4969 166.5735 -152.9058 27.1645 -79.7346 41.7158 157.3856 61.4956 -177.0541 -61.3842 57.5189 -65.1624 178.7951 -179.4953 57.8234 -58.2191 -60.5345 176.7842 60.7417 -56.8582 -178.1293 65.936 -179.8319 58.897 -57.0377 61.1977 -60.0734 -176.0081 58.3022 -179.7153 -60.6768 -179.7807 -57.7982 61.2403 -60.7356 61.2469 -179.7145 -55.3597 65.9975 -178.3658 67.269 -171.3738 -55.7371 -177.1171 -55.7599 59.8768 54.0807 177.2163 -66.9433 175.8716 -60.9927 54.8477 -68.6008 54.5348 170.3753 -71.3892 166.5974 51.8584 50.3682 -71.6451 173.6158 170.8659 48.8525 -65.8865 73.9263 -49.1979 -164.2596 -49.724 -172.8482 72.0901 -169.7972 67.0787 -47.983 178.9801 -61.249 59.2443 55.7801 175.5511 -63.9556 -62.0057 57.7653 178.2586 -58.6954 -178.3696 61.8768 64.453 -55.2213 -174.9748 -177.7653 62.5605 -57.1931 -63.9598 176.9018 55.2164 174.7899 55.6515 -66.0339 56.9391 -62.1992 176.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10731 NPrTT= 52407 LenC2= 9351 LenP2D= 29775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.39D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00138 0.00267 0.00299 0.00331 0.00351 0.00418 0.00466 0.00497 0.00585 0.00896 0.01191 0.01475 0.01762 0.01981 0.03430 0.03535 0.03669 0.03753 0.04176 0.04413 0.04469 0.04702 0.04770 0.04834 0.04928 0.05147 0.05207 0.05327 0.05337 0.05353 0.05411 0.05503 0.05538 0.05558 0.05574 0.05697 0.05763 0.06059 0.07392 0.08241 0.08311 0.08346 0.08372 0.08447 0.09373 0.09406 0.12367 0.12657 0.13581 0.15467 0.15784 0.15887 0.15949 0.15993 0.15998 0.16011 0.16022 0.16053 0.16067 0.16149 0.16668 0.17508 0.18430 0.20744 0.21483 0.21764 0.21880 0.22093 0.22678 0.24195 0.25018 0.26803 0.26888 0.27812 0.27961 0.28591 0.28693 0.29112 0.29525 0.30101 0.30407 0.31044 0.31271 0.31789 0.31941 0.32123 0.32419 0.32766 0.32795 0.32810 0.32841 0.32849 0.33017 0.33079 0.33125 0.33159 0.33215 0.33444 0.34181 0.34194 0.34198 0.34331 0.34601 0.34998 0.36434 0.40733 0.43930 0.44114 0.45000 0.92678 RFO step: Lambda=-6.88867117D-08. 1 2 3 0.00130086 0.00000253 0.00000000 0.00000104 0.00000047 0.00000047 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 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 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 3.60348 2.40698 2.79590 2.62546 1.92868 2.65177 2.76002 1.93016 2.93641 2.93794 2.95394 2.10655 2.92141 2.10011 2.08801 2.92897 2.08892 2.10401 2.93214 2.92108 2.08788 2.09661 2.08896 2.09207 2.09381 2.93016 2.92872 2.10331 2.08957 2.08617 2.09310 2.09328 2.08988 2.08607 2.89001 2.09283 2.09110 2.07938 2.07745 2.11822 2.06187 2.09979 2.10604 2.11369 2.04927 1.90898 1.95742 1.88097 1.96333 1.87589 1.87331 1.96792 1.90089 1.92483 1.91112 1.89853 1.85728 1.96425 1.92726 1.89798 1.89356 1.93083 1.84643 1.95682 1.92093 1.84826 1.91905 1.89542 1.92201 1.96244 1.90938 1.93432 1.88642 1.90145 1.86676 1.97124 1.92837 1.89379 1.91778 1.88132 1.86767 1.95252 1.96173 1.87363 1.90610 1.88362 1.88310 1.92959 1.96452 1.92917 1.87479 1.87928 1.88340 1.93277 1.92786 1.96214 1.87849 1.88435 1.87516 2.14508 2.13174 2.00636 1.97807 1.85445 1.93343 1.89027 1.91409 1.89027 1.91912 1.83027 1.83425 1.96160 1.96296 1.94631 -1.51215 2.62913 0.55216 1.54240 -0.59950 -2.67647 -0.00335 3.14069 -3.05603 0.08801 -0.03961 3.09956 -2.99636 0.14281 -1.89198 0.18179 2.23115 1.07140 -3.13802 -1.08866 0.94616 -1.17890 3.07220 3.13690 1.01184 -1.02024 -1.08816 3.06997 1.03789 -0.93542 -3.05429 1.21022 -3.12275 1.04157 -0.97711 1.10211 -1.01676 -3.03543 1.02965 -3.10163 -1.03366 -3.09288 -0.94096 1.12701 -1.03303 1.11888 -3.09633 -0.97086 1.12525 -3.10372 1.14841 -3.03866 -0.98445 -3.11170 -1.01559 1.03862 0.95840 3.11441 -1.12631 3.09636 -1.03082 1.01165 -1.16872 0.98728 3.02975 -1.20958 2.96426 0.94178 0.93340 -1.17595 3.08476 3.03746 0.92812 -1.09436 1.23423 -0.92761 -2.95706 -0.92974 -3.09159 1.16215 -3.01768 1.10366 -0.92579 3.09225 -1.09426 1.01312 0.90921 3.00588 -1.16992 -1.13360 0.96308 3.07046 -0.97933 -3.05867 1.13017 1.19834 -0.88100 -2.97534 -3.04172 1.16213 -0.93221 -1.10577 -3.13755 0.93179 3.12440 1.09262 -1.12122 1.06482 -0.96696 3.10239 -0.00006 0.00014 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00005 -0.00007 0.00002 0.00003 0.00000 0.00007 0.00006 -0.00001 0.00006 0.00005 0.00000 0.00007 0.00006 -0.00012 -0.00015 -0.00021 -0.00008 -0.00011 -0.00017 -0.00005 -0.00008 -0.00014 -0.00026 -0.00011 -0.00015 -0.00035 -0.00020 -0.00024 -0.00036 -0.00021 -0.00024 -0.00019 -0.00016 -0.00020 -0.00020 -0.00017 -0.00020 -0.00017 -0.00013 -0.00017 0.00037 0.00027 0.00029 0.00036 0.00026 0.00028 0.00033 0.00023 0.00024 0.00009 0.00008 0.00002 0.00005 0.00004 -0.00001 0.00009 0.00008 0.00002 0.00020 0.00018 0.00019 0.00021 0.00018 0.00019 0.00016 0.00013 0.00014 0.00029 0.00009 0.00022 0.00016 -0.00004 0.00009 0.00007 -0.00012 0.00000 -0.00046 0.00010 -0.00001 -0.00007 0.00003 0.00008 -0.00008 0.00001 0.00001 0.00002 -0.00008 0.00002 0.00007 0.00001 -0.00003 0.00006 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00006 0.00006 -0.00001 0.00003 0.00001 0.00003 0.00004 0.00002 0.00002 0.00011 -0.00002 -0.00008 0.00002 -0.00001 -0.00012 0.00025 0.00001 -0.00010 -0.00021 0.00026 -0.00012 0.00008 0.00002 -0.00001 0.00002 0.00001 -0.00007 -0.00006 0.00007 -0.00013 0.00006 0.00013 -0.00002 0.00002 -0.00010 -0.00006 0.00008 0.00008 -0.00013 -0.00006 0.00013 0.00007 0.00009 -0.00011 -0.00012 -0.00001 -0.00002 0.00005 0.00008 0.00004 0.00009 0.00003 -0.00007 0.00003 -0.00012 0.00003 0.00002 0.00002 0.00004 -0.00007 0.00001 -0.00002 -0.00003 0.00001 -0.00009 0.00004 0.00004 0.00003 -0.00007 -0.00006 0.00003 0.00004 0.00002 0.00004 -0.00009 0.00000 0.00009 0.00011 0.00009 -0.00020 -0.00002 -0.00005 0.00008 0.00011 0.00031 0.00022 -0.00022 -0.00023 -0.00011 0.00217 0.00221 0.00230 0.00407 0.00411 0.00420 -0.00156 -0.00173 -0.00352 -0.00368 -0.00249 -0.00232 -0.00219 -0.00202 0.00264 0.00273 0.00278 0.00230 0.00240 0.00244 0.00044 0.00069 0.00052 0.00040 0.00065 0.00048 0.00048 0.00073 0.00056 -0.00014 -0.00006 -0.00012 -0.00015 -0.00007 -0.00013 -0.00017 -0.00009 -0.00015 0.00060 0.00054 0.00055 0.00049 0.00043 0.00044 0.00052 0.00045 0.00047 -0.00034 -0.00037 -0.00034 -0.00055 -0.00058 -0.00055 -0.00043 -0.00046 -0.00043 -0.00018 -0.00006 -0.00004 -0.00021 -0.00009 -0.00007 -0.00010 0.00003 0.00004 0.00009 0.00015 0.00004 -0.00002 0.00003 -0.00008 -0.00005 0.00000 -0.00011 0.00008 -0.00005 -0.00003 0.00023 0.00011 0.00012 0.00014 0.00001 0.00003 0.00035 0.00039 0.00038 0.00036 0.00040 0.00039 0.00042 0.00046 0.00044 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00005 -0.00037 0.00015 -0.00022 -0.00054 -0.00002 -0.00026 -0.00059 -0.00007 3.60302 2.40708 2.79589 2.62539 1.92870 2.65185 2.75995 1.93017 2.93641 2.93796 2.95387 2.10657 2.92147 2.10012 2.08798 2.92903 2.08890 2.10402 2.93214 2.92105 2.08788 2.09661 2.08895 2.09208 2.09378 2.93022 2.92878 2.10330 2.08960 2.08618 2.09313 2.09331 2.08990 2.08609 2.89012 2.09281 2.09102 2.07940 2.07744 2.11810 2.06213 2.09980 2.10594 2.11348 2.04953 1.90886 1.95750 1.88099 1.96331 1.87591 1.87333 1.96785 1.90084 1.92490 1.91099 1.89859 1.85741 1.96423 1.92728 1.89789 1.89350 1.93091 1.84651 1.95669 1.92087 1.84839 1.91912 1.89551 1.92190 1.96232 1.90937 1.93430 1.88647 1.90153 1.86680 1.97133 1.92840 1.89372 1.91781 1.88120 1.86770 1.95254 1.96176 1.87366 1.90603 1.88363 1.88308 1.92957 1.96453 1.92908 1.87483 1.87931 1.88343 1.93269 1.92780 1.96218 1.87853 1.88436 1.87520 2.14499 2.13174 2.00645 1.97818 1.85454 1.93324 1.89025 1.91403 1.89035 1.91923 1.83058 1.83447 1.96138 1.96273 1.94620 -1.50998 2.63134 0.55446 1.54647 -0.59539 -2.67227 -0.00491 3.13896 -3.05955 0.08432 -0.04210 3.09724 -2.99855 0.14078 -1.88934 0.18453 2.23393 1.07370 -3.13562 -1.08621 0.94660 -1.17821 3.07273 3.13729 1.01248 -1.01977 -1.08768 3.07069 1.03844 -0.93556 -3.05435 1.21010 -3.12289 1.04150 -0.97723 1.10194 -1.01685 -3.03558 1.03024 -3.10109 -1.03311 -3.09238 -0.94053 1.12745 -1.03251 1.11934 -3.09587 -0.97120 1.12488 -3.10406 1.14786 -3.03924 -0.98500 -3.11213 -1.01604 1.03819 0.95822 3.11435 -1.12635 3.09614 -1.03091 1.01158 -1.16883 0.98731 3.02979 -1.20948 2.96441 0.94182 0.93337 -1.17592 3.08468 3.03741 0.92812 -1.09447 1.23432 -0.92766 -2.95709 -0.92950 -3.09148 1.16227 -3.01754 1.10367 -0.92576 3.09260 -1.09387 1.01349 0.90957 3.00628 -1.16954 -1.13318 0.96354 3.07090 -0.97932 -3.05863 1.13017 1.19834 -0.88097 -2.97535 -3.04176 1.16212 -0.93226 -1.10582 -3.13792 0.93194 3.12419 1.09208 -1.12124 1.06456 -0.96754 3.10232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000013 0.008771 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.454764e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 14 8 14 34 14 15 35 6 7 11 17 9 18 19 10 20 21 9 10 22 23 24 25 26 12 13 27 28 29 30 31 32 33 16 36 37 38 39 1.9069 1.2737 1.4795 1.3893 1.0206 1.4033 1.4605 1.0214 1.5539 1.5547 1.5632 1.1147 1.5459 1.1113 1.1049 1.5499 1.1054 1.1134 1.5516 1.5458 1.1049 1.1095 1.1054 1.1071 1.108 1.5506 1.5498 1.113 1.1058 1.104 1.1076 1.1077 1.1059 1.1039 1.5293 1.1075 1.1066 1.1004 1.0993 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 14 14 14 15 6 6 6 7 7 11 5 5 5 9 9 18 5 5 5 10 10 20 3 3 3 9 9 10 6 6 6 8 8 23 7 7 7 8 8 25 5 5 5 12 12 13 11 11 11 28 28 29 11 11 11 31 31 32 2 2 3 4 4 4 16 16 36 1 1 1 15 15 38 3 3 3 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 15 15 15 16 16 16 16 16 16 14 34 34 15 35 35 7 11 17 11 17 17 9 18 19 18 19 19 10 20 21 20 21 21 9 10 22 10 22 22 8 23 24 23 24 24 8 25 26 25 26 26 12 13 27 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 4 4 16 36 37 36 37 37 15 38 39 38 39 39 121.365 118.1367 120.3089 120.6672 121.1052 117.4148 109.3765 112.1517 107.7716 112.4904 107.4805 107.333 112.7536 108.9132 110.2845 109.4989 108.7776 106.4144 112.5433 110.4238 108.7464 108.4931 110.6287 105.7926 112.1172 110.0614 105.8975 109.9532 108.5995 110.123 112.4397 109.3995 110.8286 108.0841 108.9453 106.9574 112.9436 110.4875 108.5061 109.8806 107.7916 107.0098 111.8711 112.3991 107.3508 109.2116 107.9233 107.8938 110.5574 112.5589 110.5331 107.4177 107.6746 107.911 110.7393 110.4584 112.4226 107.6294 107.9651 107.4387 122.9038 122.1398 114.9562 113.3349 106.2522 110.7775 108.3043 109.669 108.3047 109.9575 104.8668 105.0949 112.3913 112.4691 111.5153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 34 34 34 8 8 34 34 15 15 35 35 14 14 14 35 35 35 7 7 7 11 11 11 17 17 17 6 6 6 11 11 11 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 5 5 5 13 13 13 27 27 27 5 5 5 12 12 12 27 27 27 4 4 4 36 36 36 37 37 3 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 10 22 9 10 22 2 4 2 4 2 3 2 3 16 36 37 16 36 37 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 12 13 27 12 13 27 12 13 27 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 38 39 1 38 39 1 38 -86.6399 150.6379 31.6364 88.3731 -34.3491 -153.3505 -0.1919 179.9482 -175.0977 5.0424 -2.2695 177.5916 -171.6789 8.1822 -108.4025 10.4159 127.8355 61.3866 -179.7951 -62.3754 54.2108 -67.5462 176.0242 179.731 57.974 -58.4556 -62.3468 175.8962 59.4666 -53.5957 -174.9977 69.3405 -178.9203 59.6777 -55.9841 63.1463 -58.2558 -173.9176 58.9943 -177.7101 -59.2243 -177.2087 -53.9132 64.5727 -59.1882 64.1073 -177.4068 -55.6262 64.4722 -177.8302 65.7991 -174.1026 -56.4049 -178.2872 -58.1888 59.5088 54.9122 178.4423 -64.5328 177.4081 -59.0618 57.9631 -66.9629 56.5672 173.5922 -69.3036 169.8397 53.9602 53.4798 -67.377 176.7436 174.0339 53.1771 -62.7023 70.7164 -53.1483 -169.4271 -53.2702 -177.1348 66.5863 -172.9004 63.2349 -53.0439 177.1726 -62.6967 58.0473 52.0937 172.2244 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 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H 1S 2S 38 H 1S 2S 39 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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AuxInfo=1/0/N:12,13,6,7,9,10,16,15,11,5,8,14,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:12.3,16.1/rA:39ClO1NNCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s11;s11;s2s3s4;s4;s1s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202883 0.000000 5.225032 2.339922 0.000000 3.235079 2.343756 2.354685 0.000000 8.598498 5.652859 3.755220 5.895755 0.000000 8.033859 4.643580 3.133600 5.054133 1.553881 0.000000 7.685829 5.268468 3.117820 5.296675 1.554692 2.536655 0.000000 6.624493 2.857925 1.479528 3.741618 3.048414 2.574627 2.580632 0.000000 7.644397 3.481347 2.514994 4.520319 2.581217 1.545941 2.975580 1.551623 0.000000 7.264307 4.267077 2.479398 4.776135 2.582064 2.967586 1.549945 1.545769 2.536511 0.000000 9.308934 6.937101 4.929224 6.820351 1.563160 2.586454 2.592258 4.501425 3.971231 3.976767 0.000000 10.437593 7.700242 5.964101 7.772380 2.579452 3.072966 3.968128 5.440610 4.505806 5.161335 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2.511224 1.779981 0.000000 6.789024 4.414120 2.680211 4.700078 3.540173 3.976813 2.197520 2.186069 3.500731 1.107076 4.784070 6.094537 5.106105 3.816593 6.004196 6.445369 3.830362 4.221749 5.021286 2.508344 2.529416 2.547191 3.821388 4.334564 0.000000 8.255064 4.845817 3.412914 5.715493 2.847220 3.365525 2.172595 2.159562 2.800689 1.107995 4.290273 5.311117 4.675126 4.556420 6.995929 7.672739 2.635545 4.057606 4.187518 2.471239 3.102851 2.449677 2.622366 3.803909 1.780713 0.000000 8.632071 6.789855 4.715471 6.322666 2.172556 2.791157 2.842652 4.632315 4.227034 4.260419 1.113021 2.169174 2.168118 5.897630 7.698060 8.724973 3.078970 2.546435 3.138532 3.230798 2.588785 5.723391 4.798560 4.897581 4.947847 4.817432 0.000000 11.066652 8.671438 6.862948 8.557510 3.540162 4.096243 4.781230 6.448946 5.572648 6.097439 2.197973 1.105753 2.710854 7.989096 9.866802 11.028471 3.780998 4.257554 3.730331 4.945482 4.933753 7.440747 5.771125 6.170853 6.962857 6.284331 2.543550 0.000000 10.157808 7.275989 5.757742 7.386081 2.884809 2.777048 4.340562 5.330176 4.205085 5.369567 2.221793 1.103953 3.508327 6.732279 8.609698 9.882066 3.205009 2.985339 2.133462 4.871633 4.531938 6.263925 4.458128 4.617498 6.351509 5.593301 2.508901 1.781067 0.000000 11.151963 8.017813 6.399223 8.371377 2.818689 3.411849 4.254632 5.634563 4.626008 5.283500 2.199066 1.107622 2.833872 7.539704 9.682389 10.850577 2.563996 4.026326 2.938577 4.445702 4.784415 6.484660 4.518942 5.312099 6.266527 5.199475 3.097487 1.786956 1.788192 0.000000 10.789871 8.367229 6.331464 8.450166 2.816435 4.279724 3.322556 5.604938 5.301967 4.570169 2.201092 2.850774 1.107715 7.688548 9.891495 10.763638 2.613486 4.789607 4.514080 2.811790 3.890042 6.469063 5.259408 6.295913 5.216715 4.480035 3.097656 3.139927 3.888504 2.711167 0.000000 10.773954 8.982733 6.829385 8.653458 3.543734 4.776485 4.084509 6.442948 6.097085 5.575423 2.196159 2.696734 1.105916 8.138566 10.077878 10.982136 3.807985 4.926116 4.940506 3.737828 4.195410 7.445312 6.311905 6.959416 6.161711 5.779294 2.552268 2.408813 3.705216 3.096129 1.786648 0.000000 9.529671 7.927200 5.672887 7.560586 2.908443 4.327284 2.764624 5.323313 5.379044 4.227299 2.219380 3.505456 1.103899 7.036117 9.016687 9.759686 3.300155 4.467639 4.870194 2.178714 2.856658 6.285263 5.659939 6.342489 4.614522 4.525414 2.494792 3.705993 4.383932 3.878935 1.788838 1.781395 0.000000 5.047555 3.246300 1.020612 2.528637 3.568852 3.177262 2.803661 2.157507 3.046294 2.639290 4.497059 5.660017 5.402276 2.098354 3.987679 4.813222 4.429165 2.674973 4.208048 3.726841 2.224016 2.961738 4.024692 3.376835 2.750266 3.710609 4.113588 6.452294 5.529834 6.226712 5.961194 6.249448 5.066336 0.000000 2.904402 3.255610 2.550800 1.021395 5.794193 5.138049 5.084458 4.028367 4.865295 4.794861 6.551825 7.606473 7.496679 2.119735 2.133109 2.829986 6.689065 4.391395 6.008665 5.933699 4.350772 4.421330 5.890353 4.736995 4.633711 5.828965 5.942630 8.303135 7.300437 8.290964 8.168146 8.222636 7.099385 2.305492 0.000000 3.804935 2.307560 3.875535 2.065205 7.427664 6.351715 6.988285 4.915940 5.497895 6.209820 8.482255 9.249756 9.640771 2.498851 1.107480 2.151562 8.079561 5.858527 6.981400 7.956457 6.606020 4.717321 6.307800 4.870523 6.179976 6.959494 8.076346 10.103069 8.720276 9.751437 10.132464 10.457995 9.430886 4.393469 2.983551 0.000000 3.000666 3.659942 4.389214 2.122337 7.708174 6.668605 7.291976 5.703825 6.203675 6.856808 8.484225 9.257224 9.641502 3.264667 1.106565 2.168535 8.540604 5.911695 7.284102 8.249348 6.665923 5.819151 7.178467 5.630866 6.821770 7.769106 7.864338 9.965513 8.700841 9.934104 10.303596 10.322546 9.395574 4.522643 2.533887 1.794654 0.000000 2.433866 4.524423 5.619568 3.456615 9.313553 8.454123 8.583437 6.834482 7.712023 7.840332 10.266004 11.220407 11.249701 4.417672 2.198113 1.100359 10.049062 7.849394 9.205732 9.409061 8.023149 6.636795 8.552423 7.246142 7.498015 8.675068 9.729773 11.989459 10.786065 11.812231 11.824766 12.030570 10.840666 5.867592 3.841804 2.535577 2.510725 0.000000 2.436512 3.620057 4.433638 2.756140 8.160056 7.497245 7.252604 5.546496 6.668149 6.378080 9.221953 10.306457 10.070863 3.412389 2.198295 1.099342 8.823907 7.027276 8.370491 7.989935 6.780899 5.286186 7.439522 6.408530 5.904076 7.174693 8.797188 11.123909 10.012517 10.817751 10.559032 10.929455 9.592408 4.729663 3.122745 2.546909 3.102362 1.818416 0.000000 0.8518972 0.1558963 0.1459745 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= 207 207 207 207 207 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 52407 LenC2= 9303 LenP2D= 29548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.47D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1114.51183461274 -1114.51944176893 -0.007607156183 -1114.81093693204 -0.291495163117 -1114.69043332957 0.120503602477 -1114.90655086174 -0.216117532179 -1114.92543862283 -0.018887761082 -1114.92579892867 -0.000360305843 -1114.92584905243 -0.000050123757 -1114.92585491597 -0.000005863546 -1114.92640467290 -0.000549756928 -1114.92640600797 -0.000001335068 -1114.92640584546 0.000000162514 -1114.92640638446 -0.000000539000 -1114.92640641234 -0.000000027880 -1114.92640641510 -0.000000002767 -1114.92640641550 -0.000000000399 -1114.92640641555 -0.000000000049 -1114.92640642 17 1.110649993210e+03 -5.119425712779e+03 1.642868350793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.43427786e-01 4.66187990e-01 -2.35035486e-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 17 8 7 7 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 0.005089340 0.036969219 0.010162946 0.017755084 -0.059613084 0.007925286 0.001772226 -0.011857258 -0.005462291 0.003216975 -0.008432182 0.008017673 -0.000221576 0.007599984 -0.004935275 -0.004876036 -0.005482562 -0.001759633 -0.005077407 -0.001362651 0.005993238 0.012745808 -0.003173183 0.010301374 0.004017968 -0.008422956 -0.005019939 0.002976244 -0.003105642 0.009189406 -0.001311146 -0.001151596 0.000851695 0.000964110 0.001982537 -0.005054923 0.000814953 0.005477610 0.000395361 -0.018018840 0.061824659 -0.009213381 -0.006469551 -0.007430727 -0.014915062 0.002309619 -0.034683398 -0.000594933 0.000909043 0.001539598 -0.000938407 0.001351632 0.003949252 -0.000413740 0.002149464 -0.000376195 0.001580756 0.002339147 -0.001100172 -0.000115449 0.000915600 0.003096972 -0.003385864 -0.004136398 0.011468990 -0.006989583 -0.001790396 0.000409116 0.001611282 0.001276301 0.000451574 0.001818318 0.001505036 -0.001468882 -0.001311738 -0.001886158 -0.000379296 -0.001311761 -0.000767083 -0.002976225 0.001824964 -0.004433889 0.004876182 -0.002408177 0.001651120 -0.001373487 -0.005103097 -0.003268250 -0.005695905 0.004446305 -0.003217718 -0.006667505 0.003019552 -0.004392408 0.004146573 -0.003389530 0.001746928 0.003860609 0.003681341 0.002182634 0.004628257 -0.001295334 -0.003432081 0.002162029 -0.000840269 -0.002314593 0.009913129 0.004615463 0.000781929 -0.002648976 0.005789570 -0.002307465 0.001244708 -0.001311915 -0.000550166 0.001800885 -0.005454230 0.061824659 0.010580662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1114.93902222359 -1114.93915234795 -0.000130124354 -1114.93915187191 0.000000476033 -1114.93961817920 -0.000466307288 -1114.93961785560 0.000000323605 -1114.93961880767 -0.000000952077 -1114.93962012648 -0.000001318802 -1114.93962017465 -0.000000048170 -1114.93962017739 -0.000000002739 -1114.93962017752 -0.000000000131 -1114.93962017754 -0.000000000026 -1114.93962017753 0.000000000015 -1114.93962018 12 1.110218860361e+03 -5.082629631058e+03 1.624752419630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689076 -18.717320 -14.017784 -14.013124 -10.016624 -9.959875 -9.943934 -9.931131 -9.901340 -9.898319 -9.896026 -9.895383 -9.886806 -9.884939 -9.880928 -9.879887 -9.167759 -6.993166 -6.980268 -6.979765 -0.946647 -0.846387 -0.831451 -0.766551 -0.752919 -0.712349 -0.674834 -0.669645 -0.649588 -0.611232 -0.582480 -0.555626 -0.548086 -0.538266 -0.513433 -0.503201 -0.492664 -0.450992 -0.430456 -0.418425 -0.403511 -0.399393 -0.394128 -0.387954 -0.385106 -0.372068 -0.366769 -0.364790 -0.348045 -0.342760 -0.335180 -0.332723 -0.328111 -0.323074 -0.314977 -0.303094 -0.299755 -0.296336 -0.285963 -0.271382 -0.260457 -0.255997 -0.255461 -0.253374 -0.211055 -0.203916 -0.199352 -0.033054 0.015386 0.039316 0.080299 0.083851 0.087093 0.097766 0.101623 0.103168 0.106752 0.113081 0.119314 0.125390 0.126801 0.138377 0.139033 0.148081 0.151234 0.153263 0.163156 0.165022 0.167994 0.172390 0.173438 0.182864 0.188517 0.189738 0.192613 0.196328 0.200974 0.212042 0.216041 0.224004 0.226455 0.230945 0.240699 0.246014 0.251263 0.263323 0.274554 0.281636 0.286402 0.290296 0.296352 0.307322 0.310739 0.321128 0.329699 0.332865 0.341425 0.344967 0.349182 0.369895 0.375647 0.379413 0.380146 0.390014 0.395925 0.405413 0.425195 0.437490 0.441508 0.460703 0.472626 0.488944 0.496416 0.501823 0.507370 0.514568 0.523049 0.536615 0.552438 0.570014 0.588048 0.602587 0.623471 0.663625 0.674057 0.698878 0.699957 0.714206 0.728651 0.746912 0.780130 0.792651 0.797468 0.811298 0.821312 0.848154 0.868598 0.882743 0.891333 0.914965 0.942436 0.953944 0.962707 0.990747 0.995569 1.021692 1.026847 1.043271 1.051163 1.068687 1.079610 1.089966 1.097370 1.102678 1.115820 1.126041 1.130096 1.137935 1.149244 1.168111 1.180665 1.194647 1.208187 1.226932 1.264940 1.299756 1.314240 1.323287 1.372024 1.422022 1.463682 1.489476 1.556206 1.706081 5.900292 5.910911 5.923268 8.637979 22.382079 22.460152 22.480690 22.556934 22.596706 22.618945 22.622109 22.644890 22.671066 22.684177 22.694325 22.708041 31.478804 31.520855 41.568371 217.508494 137.017173 29.118212 22.046392 22.045761 15.960526 15.958041 15.958511 15.959821 15.959763 15.959107 15.957150 15.957423 15.957454 15.957029 15.956887 15.956915 21.398267 20.480187 20.496862 20.497647 2.311424 2.206638 1.844350 2.366567 1.462917 1.448442 1.920336 1.385944 1.608242 1.338433 1.686721 1.467645 1.391135 1.613548 1.390971 1.427801 1.151206 1.177597 1.006183 1.186353 1.317327 1.278287 1.070911 1.097163 1.168461 1.191925 1.208251 1.158407 1.479311 1.985473 1.117010 1.120671 1.388768 1.668855 1.252262 1.239338 1.202896 1.238306 1.168190 1.099271 2.286465 1.599483 2.154075 1.397727 2.116190 2.220995 1.891829 2.407337 2.259734 1.306694 1.297056 1.078001 1.167678 1.142669 1.191685 1.285328 1.088667 1.089081 1.118167 1.324128 1.359327 0.914786 1.077390 1.127454 1.262607 1.360494 1.074884 1.400943 1.314020 1.452658 1.293661 1.232155 1.267531 1.050310 1.249735 1.138349 1.394697 1.486696 1.431068 1.331530 1.238194 1.713876 1.410474 1.300575 1.269462 1.417221 1.517666 1.624708 1.547112 1.435214 1.661887 1.388153 1.514317 1.699635 1.444925 1.723406 1.316347 1.614033 1.774383 1.874804 2.115669 2.360242 1.903008 2.095428 1.952281 2.421101 2.010254 2.292330 2.361680 2.304376 2.351538 2.501701 2.362779 1.931267 2.822235 2.849752 2.105473 2.047203 2.178733 2.119762 2.292524 2.860215 2.227098 2.311791 2.139613 2.417696 2.631035 2.628346 2.045654 2.495630 2.409918 2.645685 2.568837 2.586348 2.987197 2.704443 2.983794 2.912053 2.870526 2.959503 3.122654 3.006820 2.996192 2.960889 3.052758 2.937575 3.040582 2.940290 2.614569 2.889809 2.819505 2.748814 2.663365 2.648177 2.823919 2.737139 2.771056 2.598192 2.622993 2.782112 2.731209 2.825207 2.677174 2.743083 2.673037 2.786252 2.698975 2.715929 3.069449 3.646716 3.207873 3.039386 3.434216 5.104552 16.522449 16.540520 16.547519 34.750208 57.396376 57.419459 57.408350 57.415131 57.381820 57.412679 57.405388 57.399319 57.364441 57.391633 57.378484 57.388985 80.073040 80.074669 105.845985 561.684392 1.110218860361D+03 PT4064S 2018-03-25T09:06:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O N N 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 -0.030087 -0.269855 -0.411617 -0.381292 0.050319 -0.495128 -0.505727 -0.069276 -0.447528 -0.456190 -0.034384 -0.751821 -0.753169 0.270283 -0.379374 -0.596116 0.197417 0.196047 0.217499 0.222459 0.188553 0.254063 0.202234 0.233260 0.217688 0.201535 0.195184 0.215256 0.226691 0.211652 0.212049 0.215623 0.226226 0.282391 0.283903 0.257265 0.244686 0.265331 0.293953 0.00000 -9.95987 -9.94393 -9.93113 -9.90134 -9.89832 -9.89603 -9.89538 -9.88681 -9.88494 -9.88093 -9.87989 -9.16776 -6.99317 -6.98027 -6.97976 -0.94665 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-0.16843 0.33071 0.15201 -0.83842 -0.36600 1.10906 -0.09996 -0.37123 -1.49645 -0.48401 -0.96238 0.55668 -0.98894 0.12169 -0.01114 -0.25179 -0.36087 0.31622 0.15923 -0.08420 -0.20003 0.30557 0.04773 0.35403 -0.05786 0.48907 0.28936 0.17345 0.20524 0.07865 0.17380 -0.10075 0.02673 0.02500 -0.04771 -0.03203 -0.13316 0.00762 0.10599 -0.02237 -0.01512 -0.00152 -0.00245 -0.00753 -0.00291 -0.00240 -0.00996 -0.04447 0.00759 0.00706 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 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74382 1.22405 0.97380 1.01276 1.07814 0.93206 1.80237 1.78234 1.80279 0.22792 0.22938 0.22799 0.91185 0.65843 0.91648 0.99020 0.58128 0.99594 1.13250 0.85924 0.96856 0.85744 1.24629 1.02626 1.11505 0.44069 0.24848 0.42788 1.15911 0.83122 0.81759 0.71508 0.98200 0.97129 1.16936 0.19074 0.15130 0.44496 1.15910 0.83127 0.81644 0.70333 0.98112 0.96434 1.17976 0.19082 0.13941 0.43869 1.17437 0.81411 0.72267 0.56394 0.86995 0.87226 0.85932 0.04059 0.03853 0.00062 1.17428 0.81419 0.72020 0.64520 0.88562 0.88894 0.88520 0.14414 0.16897 0.15845 1.17429 0.81418 0.72013 0.64683 0.88139 0.87850 0.89581 0.14557 0.15216 0.18461 1.17437 0.81414 0.73052 0.59044 0.84547 0.86327 0.87536 0.03911 0.05933 0.03853 1.17430 0.81416 0.72219 0.64420 0.88801 0.88213 0.88896 0.12740 0.15064 0.14496 1.17428 0.81417 0.71977 0.66087 0.89187 0.88694 0.88397 0.13307 0.14983 0.15056 1.17437 0.81412 0.72373 0.56333 0.86950 0.86972 0.85870 0.05869 0.07900 0.02647 1.17426 0.81430 0.72420 0.70241 0.89479 0.90878 0.89754 0.20320 0.21300 0.20254 1.17426 0.81430 0.72398 0.70401 0.89939 0.90559 0.89648 0.20966 0.22358 0.18722 1.17449 0.81449 0.79283 0.11465 0.84783 0.85880 0.78656 0.10207 0.05160 0.15405 1.17428 0.81432 0.73190 0.60501 0.77573 0.96874 0.90434 0.02057 0.20841 0.13097 1.17451 0.81409 0.73998 0.75619 0.94748 0.66333 0.95948 0.18829 0.08332 0.22164 0.51466 0.29644 0.51289 0.29050 0.51701 0.26844 0.51665 0.25816 0.51490 0.31030 0.51391 0.22725 0.51308 0.29224 0.51264 0.25234 0.51330 0.27212 0.51256 0.28703 0.51608 0.29161 0.51124 0.27855 0.51369 0.26129 0.50996 0.28344 0.51004 0.28226 0.51105 0.27813 0.51422 0.26158 0.49865 0.21524 0.49391 0.21406 0.49987 0.23240 0.51183 0.24914 0.50977 0.22587 0.50889 0.21095 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 Cl O N N 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 -0.091599 -0.322391 -0.432641 -0.404293 0.043668 -0.485196 -0.493465 -0.030549 -0.436957 -0.465342 -0.037637 -0.735024 -0.738482 0.302633 -0.334271 -0.548317 0.188900 0.196611 0.214542 0.225194 0.174801 0.258846 0.194685 0.235018 0.214575 0.200404 0.192314 0.210214 0.225019 0.206600 0.207703 0.210827 0.224205 0.286101 0.292026 0.267727 0.239032 0.264354 0.280165 0.00000 -7.63766494e-01 5.84987645e-01 8.85934847e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9413 1.4869 0.0225 2.4454 -105.7624 -115.8699 -105.2039 -2.1320 -3.7665 -1.6390 3.1830 -6.9245 3.7415 -2.1320 -3.7665 -1.6390 -67.2967 -50.5771 8.4216 -75.7988 -70.4599 -13.2865 -23.8804 -22.2287 3.9271 2.0798 -7971.9645 -1223.0154 -670.7979 -530.2172 4.3567 -184.5900 -9.6601 88.6779 -1.4354 -1748.9989 -1445.9709 -307.5327 -16.2880 39.0922 -63.2268 0 -1114.9396202 2.476E-9 2.983E-5 2.3664796,-5.1482012,2.7817217,-1.585091,-2.8003046,-1.2185621 C01 [X(C12H23Cl1N2O1)] -0.7637665 0.5849876 0.0088593 @ 0.000000671 -0.000068095 0.000010737 0.000030469 -0.000138028 -0.000020546 -0.000005235 -0.000040287 0.000008315 0.000048181 0.000007657 -0.000046360 -0.000015689 0.000020686 -0.000015958 -0.000029499 0.000012957 -0.000020599 -0.000006033 0.000002599 0.000011490 0.000006311 -0.000017502 -0.000021840 0.000030144 -0.000028703 -0.000011783 0.000019024 -0.000028491 0.000016146 0.000028532 -0.000016218 0.000030178 -0.000014835 0.000017434 -0.000006689 -0.000002452 0.000017355 0.000039218 -0.000061228 0.000150192 -0.000003100 -0.000021583 -0.000036459 -0.000009452 0.000023418 0.000112713 0.000016747 -0.000000908 -0.000009343 -0.000000651 0.000006907 0.000024297 0.000002448 0.000001564 0.000020636 -0.000003828 0.000007577 -0.000026426 0.000013646 0.000002986 -0.000006228 0.000009434 -0.000000342 -0.000000613 -0.000021060 -0.000008327 0.000006181 -0.000026081 -0.000011526 0.000011915 -0.000030234 0.000007413 -0.000026293 -0.000007699 0.000000837 -0.000024099 -0.000023424 -0.000003490 0.000015684 0.000022607 -0.000004561 0.000034231 0.000022708 0.000000576 0.000027504 0.000005211 -0.000004608 0.000009930 0.000012281 0.000001658 -0.000019333 0.000023482 0.000000884 0.000005686 0.000026485 0.000010388 -0.000008367 0.000035520 0.000023969 0.000015453 0.000019829 -0.000035827 0.000003860 -0.000004027 -0.000004016 0.000010639 -0.000024244 -0.000008498 0.000023044 0.000014028 -0.000006891 -0.000025214 -0.000019258 -0.000005960 -0.000030953 -0.000023678 223.5941999999999 AuxInfo=1/0/N:12,13,6,7,9,10,16,15,11,5,8,14,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:12.3,16.1/rA:39ClO1NNCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s11;s11;s2s3s4;s4;s1s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000278589 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H23ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:12,13,6,7,9,10,16,15,11,5,8,14,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:12.3,16.1/rA:39ClO1NNCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s11;s11;s2s3s4;s4;s1s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15833.inp" -scrdir="/scratch/" chk=000278589-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 000278589 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 35 16 14 14 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 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 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 2 2 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 (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| 0.000259 0.000061 0.087052 0.027541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.524857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.7186963677 214 488 214 67 67 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 39 39 39 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 0 223.5941999999999 AuxInfo=1/0/N:12,13,6,7,9,10,16,15,11,5,8,14,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:12.3,16.1/rA:39ClO1NNCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s11;s11;s2s3s4;s4;s1s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202884 0.000000 5.225032 2.339922 0.000000 3.235079 2.343757 2.354685 0.000000 8.598499 5.652859 3.755221 5.895755 0.000000 8.033860 4.643580 3.133600 5.054133 1.553881 0.000000 7.685829 5.268469 3.117820 5.296674 1.554692 2.536655 0.000000 6.624494 2.857925 1.479529 3.741618 3.048414 2.574626 2.580632 0.000000 7.644396 3.481347 2.514993 4.520318 2.581217 1.545941 2.975580 1.551622 0.000000 7.264307 4.267078 2.479399 4.776134 2.582063 2.967585 1.549945 1.545769 2.536511 0.000000 9.308934 6.937101 4.929224 6.820350 1.563160 2.586454 2.592258 4.501425 3.971231 3.976767 0.000000 10.437593 7.700242 5.964101 7.772379 2.579451 3.072966 3.968128 5.440609 4.505806 5.161334 1.550574 0.000000 10.091918 8.056582 5.912714 7.867461 2.586828 3.968760 3.040686 5.428500 5.167551 4.497882 1.549811 2.527392 0.000000 4.488103 1.273719 1.389334 1.403257 5.032850 4.152434 4.504978 2.501809 3.322685 3.739889 6.182649 7.090414 7.254644 0.000000 2.822377 2.831771 3.715354 1.460542 7.287890 6.328659 6.738957 4.986412 5.681684 6.122182 8.216953 9.085344 9.309220 2.488579 0.000000 1.906882 3.805017 4.610870 2.498310 8.298984 7.518602 7.516690 5.867904 6.819919 6.804199 9.249447 10.259618 10.190780 3.498383 1.529329 0.000000 9.473352 6.115095 4.438368 6.693294 1.114738 2.171310 2.168151 3.409107 2.822204 2.823778 2.173567 2.783792 2.834287 5.679211 8.051224 9.047509 0.000000 7.288007 4.488494 2.860639 4.421628 2.183824 1.111330 2.825409 2.866761 2.184472 3.388493 2.802600 3.400105 4.233398 3.785449 5.696616 6.919805 3.088786 0.000000 8.909284 5.321336 4.115449 5.864808 2.196785 1.104928 3.503404 3.517070 2.170368 3.969788 2.825354 2.704608 4.280638 4.976338 7.040146 8.327301 2.503735 1.774799 0.000000 8.368901 6.236577 4.093172 6.222940 2.199641 3.504166 1.105408 3.517463 3.971281 2.170520 2.844603 4.266673 2.685349 5.475845 7.667157 8.324564 2.494305 3.844388 4.358185 0.000000 6.904724 5.194846 2.875596 4.739096 2.183878 2.839941 1.113396 2.902950 3.423468 2.204074 2.792180 4.251171 3.305336 4.219476 6.199529 6.945308 3.085806 2.675634 3.849880 1.769603 0.000000 6.744164 2.482010 2.074908 3.941561 4.022043 3.512149 3.528964 1.104858 2.172974 2.187520 5.529906 6.399705 6.402127 2.581955 4.976778 5.743028 4.185817 3.874077 4.324314 4.337699 3.920299 0.000000 8.601695 4.143985 3.443027 5.496479 2.860684 2.181809 3.384918 2.169613 1.109481 2.813890 4.297811 4.666965 5.354682 4.209188 6.599247 7.684908 2.648968 3.097849 2.487742 4.197303 4.097843 2.437293 0.000000 7.448816 2.988510 2.715592 4.223023 3.539956 2.197089 3.978925 2.177898 1.105428 3.490220 4.778452 5.134771 6.097665 3.062649 5.189287 6.452731 3.833361 2.510580 2.516052 5.018995 4.251078 2.511224 1.779981 0.000000 6.789024 4.414120 2.680211 4.700078 3.540173 3.976812 2.197520 2.186070 3.500731 1.107076 4.784070 6.094536 5.106105 3.816594 6.004196 6.445369 3.830362 4.221749 5.021286 2.508343 2.529416 2.547190 3.821388 4.334564 0.000000 8.255064 4.845818 3.412915 5.715493 2.847220 3.365525 2.172595 2.159562 2.800689 1.107996 4.290273 5.311116 4.675127 4.556421 6.995929 7.672739 2.635545 4.057606 4.187518 2.471239 3.102851 2.449677 2.622366 3.803909 1.780713 0.000000 8.632072 6.789856 4.715471 6.322666 2.172556 2.791157 2.842652 4.632315 4.227034 4.260419 1.113021 2.169173 2.168118 5.897631 7.698061 8.724973 3.078971 2.546435 3.138532 3.230798 2.588785 5.723391 4.798560 4.897581 4.947847 4.817432 0.000000 11.066652 8.671437 6.862948 8.557509 3.540162 4.096243 4.781229 6.448945 5.572648 6.097438 2.197972 1.105753 2.710854 7.989096 9.866802 11.028471 3.780998 4.257554 3.730331 4.945481 4.933752 7.440746 5.771125 6.170853 6.962856 6.284331 2.543549 0.000000 10.157808 7.275989 5.757741 7.386080 2.884809 2.777048 4.340561 5.330175 4.205085 5.369566 2.221793 1.103953 3.508327 6.732279 8.609698 9.882066 3.205010 2.985339 2.133462 4.871633 4.531938 6.263924 4.458128 4.617498 6.351508 5.593301 2.508901 1.781066 0.000000 11.151963 8.017813 6.399223 8.371377 2.818689 3.411848 4.254632 5.634562 4.626007 5.283499 2.199066 1.107621 2.833872 7.539704 9.682389 10.850577 2.563996 4.026326 2.938576 4.445701 4.784415 6.484660 4.518942 5.312099 6.266526 5.199475 3.097486 1.786956 1.788192 0.000000 10.789872 8.367229 6.331464 8.450166 2.816435 4.279724 3.322556 5.604938 5.301967 4.570169 2.201092 2.850773 1.107715 7.688549 9.891495 10.763638 2.613486 4.789608 4.514080 2.811790 3.890042 6.469063 5.259408 6.295913 5.216715 4.480035 3.097656 3.139927 3.888504 2.711167 0.000000 10.773954 8.982733 6.829385 8.653458 3.543735 4.776486 4.084509 6.442948 6.097086 5.575423 2.196160 2.696734 1.105916 8.138567 10.077879 10.982137 3.807985 4.926117 4.940507 3.737828 4.195410 7.445312 6.311906 6.959417 6.161711 5.779294 2.552269 2.408813 3.705216 3.096129 1.786648 0.000000 9.529672 7.927200 5.672887 7.560586 2.908443 4.327285 2.764625 5.323313 5.379044 4.227298 2.219380 3.505456 1.103899 7.036118 9.016688 9.759686 3.300156 4.467640 4.870194 2.178714 2.856658 6.285263 5.659939 6.342489 4.614521 4.525414 2.494792 3.705993 4.383932 3.878935 1.788838 1.781395 0.000000 5.047556 3.246300 1.020611 2.528637 3.568852 3.177262 2.803660 2.157507 3.046293 2.639289 4.497059 5.660016 5.402276 2.098355 3.987679 4.813223 4.429165 2.674973 4.208048 3.726841 2.224016 2.961737 4.024692 3.376834 2.750265 3.710609 4.113589 6.452294 5.529833 6.226711 5.961194 6.249448 5.066336 0.000000 2.904401 3.255610 2.550800 1.021394 5.794194 5.138050 5.084458 4.028368 4.865295 4.794861 6.551825 7.606473 7.496679 2.119735 2.133109 2.829986 6.689066 4.391395 6.008666 5.933699 4.350772 4.421330 5.890353 4.736996 4.633710 5.828966 5.942631 8.303135 7.300437 8.290964 8.168146 8.222636 7.099386 2.305493 0.000000 3.804935 2.307560 3.875534 2.065205 7.427664 6.351715 6.988285 4.915940 5.497894 6.209820 8.482254 9.249756 9.640771 2.498850 1.107479 2.151562 8.079561 5.858527 6.981400 7.956456 6.606020 4.717321 6.307800 4.870523 6.179976 6.959494 8.076346 10.103068 8.720276 9.751436 10.132464 10.457995 9.430886 4.393469 2.983551 0.000000 3.000666 3.659942 4.389214 2.122337 7.708174 6.668605 7.291975 5.703825 6.203674 6.856807 8.484224 9.257224 9.641502 3.264666 1.106565 2.168535 8.540604 5.911694 7.284102 8.249348 6.665923 5.819151 7.178467 5.630866 6.821770 7.769106 7.864338 9.965512 8.700840 9.934103 10.303596 10.322546 9.395574 4.522643 2.533887 1.794654 0.000000 2.433866 4.524423 5.619568 3.456616 9.313553 8.454123 8.583436 6.834482 7.712022 7.840331 10.266004 11.220407 11.249701 4.417672 2.198113 1.100359 10.049062 7.849394 9.205732 9.409061 8.023149 6.636795 8.552423 7.246142 7.498015 8.675068 9.729773 11.989459 10.786065 11.812231 11.824766 12.030570 10.840666 5.867593 3.841803 2.535577 2.510725 0.000000 2.436512 3.620057 4.433638 2.756140 8.160056 7.497245 7.252604 5.546496 6.668149 6.378080 9.221952 10.306457 10.070863 3.412388 2.198295 1.099341 8.823907 7.027276 8.370491 7.989935 6.780899 5.286186 7.439523 6.408529 5.904076 7.174693 8.797188 11.123909 10.012516 10.817751 10.559032 10.929455 9.592408 4.729663 3.122745 2.546909 3.102362 1.818416 0.000000 C12H23ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:12,13,6,7,9,10,16,15,11,5,8,14,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:12.3,16.1/rA:39ClO1NNCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3;s6s8;s7s8;s5;s11;s11;s2s3s4;s4;s1s15;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8518972 0.1558963 0.1459745 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= 10731 NPrTT= 52407 LenC2= 9303 LenP2D= 29548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.47D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1114.53002724214 -1114.46793898248 0.062088259666 -1114.78577948064 -0.317840498165 -1114.65941798305 0.126361497591 -1114.89637224866 -0.236954265610 -1114.93811018949 -0.041737940835 -1114.93871097107 -0.000600781577 -1114.93890087690 -0.000189905832 -1114.93892764375 -0.000026766843 -1114.93949724435 -0.000569600608 -1114.93949719107 0.000000053280 -1114.93949817185 -0.000000980770 -1114.93949918993 -0.000001018085 -1114.93949935722 -0.000000167292 -1114.93949936039 -0.000000003168 -1114.93949936100 -0.000000000615 -1114.93949936103 -0.000000000025 -1114.93949936104 -0.000000000008 -1114.93949936 18 1.110219252777e+03 -5.082629755923e+03 1.624752307417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606975. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 1.76D+02 5.39D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 5.24D+01 1.98D+00. 117 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.88D-01 4.15D-02. 117 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.13D-04 8.31D-04. 53 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 4.97D-09 4.90D-06. 4 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 1.50D-13 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 525 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.145 -2.883 150.888 -3.671 1.738 125.821 243.995 1.230 279.309 -13.920 -2.833 199.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2550.200S 2018-03-25T09:17:13.000+02:00 -100.68908 -18.71733 -14.01779 -14.01314 -10.01664 -9.95988 -9.94394 -9.93112 -9.90133 -9.89831 -9.89602 -9.89537 -9.88680 -9.88492 -9.88092 -9.87988 -9.16777 -6.99317 -6.98028 -6.97977 -0.94665 -0.84639 -0.83146 -0.76655 -0.75291 -0.71234 -0.67484 -0.66964 -0.64959 -0.61123 -0.58248 -0.55563 -0.54808 -0.53827 -0.51344 -0.50320 -0.49266 -0.45099 -0.43045 -0.41842 -0.40351 -0.39939 -0.39412 -0.38795 -0.38510 -0.37207 -0.36677 -0.36478 -0.34805 -0.34276 -0.33518 -0.33272 -0.32811 -0.32308 -0.31498 -0.30309 -0.29975 -0.29633 -0.28596 -0.27138 -0.26046 -0.25600 -0.25546 -0.25337 -0.21106 -0.20392 -0.19936 -0.03306 0.01538 0.03931 0.08030 0.08386 0.08710 0.09777 0.10162 0.10316 0.10676 0.11308 0.11932 0.12539 0.12680 0.13838 0.13903 0.14808 0.15124 0.15326 0.16316 0.16502 0.16799 0.17239 0.17344 0.18286 0.18852 0.18974 0.19261 0.19633 0.20098 0.21204 0.21605 0.22400 0.22646 0.23094 0.24070 0.24601 0.25125 0.26331 0.27455 0.28164 0.28641 0.29029 0.29635 0.30733 0.31075 0.32113 0.32970 0.33287 0.34143 0.34498 0.34919 0.36990 0.37564 0.37941 0.38015 0.39000 0.39593 0.40541 0.42521 0.43750 0.44151 0.46071 0.47262 0.48895 0.49643 0.50179 0.50737 0.51457 0.52307 0.53663 0.55245 0.57003 0.58806 0.60258 0.62347 0.66361 0.67406 0.69888 0.69997 0.71420 0.72866 0.74692 0.78015 0.79267 0.79748 0.81130 0.82131 0.84817 0.86860 0.88274 0.89134 0.91496 0.94244 0.95395 0.96271 0.99075 0.99558 1.02172 1.02685 1.04328 1.05117 1.06869 1.07960 1.08997 1.09737 1.10268 1.11582 1.12604 1.13010 1.13794 1.14924 1.16812 1.18067 1.19465 1.20818 1.22693 1.26494 1.29976 1.31426 1.32328 1.37200 1.42199 1.46367 1.48948 1.55620 1.70607 5.90028 5.91092 5.92326 8.63797 22.38207 22.46016 22.48069 22.55694 22.59671 22.61896 22.62211 22.64489 22.67107 22.68419 22.69433 22.70805 31.47880 31.52084 41.56836 217.50849 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 Cl O N N 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 -0.091594 -0.322326 -0.432806 -0.404222 0.043951 -0.485365 -0.493406 -0.030258 -0.436778 -0.465460 -0.037727 -0.734878 -0.738421 0.302501 -0.334290 -0.548362 0.188827 0.196597 0.214538 0.225160 0.174744 0.258831 0.194615 0.234981 0.214548 0.200396 0.192311 0.210190 0.224976 0.206558 0.207663 0.210828 0.224193 0.286125 0.292028 0.267754 0.239032 0.264365 0.280180 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 Cl O N N C C C C C C C C C C C C -0.091594 -0.322326 -0.146681 -0.112194 0.232778 -0.074231 -0.093502 0.228573 -0.007182 -0.050516 0.154584 -0.093153 -0.095737 0.302501 0.172496 -0.003816 0.00000 -7.30267420e-01 6.25538233e-01 -2.85721276e-02 1.86144698e+02 -2.88338531e+00 1.50887689e+02 -3.67051020e+00 1.73829016e+00 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