Gaussian 09 GINC-KIMIK2028 CBGUSER 000211353 EM64L-G09RevD.01 19-Nov-2017 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 271.63699999999983 0 1 AuxInfo=1/0/N:17,14,19,20,12,16,18,10,9,5,6,7,8,13,15,11,1,3,4,2/E:(10,11)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43ClO1NNCCCCCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s2s4;s11;s10;s12;s1s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9057.inp" -scrdir="/scratch/" chk=000211353.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 000211353 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 15 11 5 6 9 7 8 11 7 21 22 8 23 24 25 26 27 28 10 29 30 13 31 32 12 14 33 34 15 16 17 35 36 18 19 37 38 39 40 20 41 20 42 43 1.7286 1.2214 1.501 1.5007 1.4999 1.491 1.4841 1.4144 1.542 1.1122 1.1119 1.5452 1.1105 1.1114 1.1157 1.1126 1.1173 1.1073 1.5419 1.1118 1.1118 1.4995 1.1114 1.1112 1.5148 1.5357 1.1081 1.1095 1.4034 1.4045 1.5245 1.1098 1.1097 1.3966 1.3971 1.0899 1.0956 1.0958 1.097 1.3973 1.09 1.3993 1.0894 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 3 10 10 29 9 9 9 13 13 31 2 2 4 11 11 11 14 14 33 10 10 15 12 12 12 17 17 35 1 1 13 13 13 19 14 14 14 38 38 39 15 15 20 16 16 20 18 18 19 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 6 9 9 8 11 11 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 4 12 12 14 33 34 33 34 34 15 16 16 17 35 36 35 36 36 13 18 18 19 37 37 38 39 40 39 40 40 20 41 41 20 42 42 19 43 43 110.3078 111.0281 110.6721 111.6028 117.7616 123.191 109.7647 108.0157 113.0418 109.2503 109.9022 106.7505 108.8311 113.1714 108.1225 110.1967 109.18 107.2485 111.3449 109.3831 107.7975 110.0645 110.4726 107.6784 111.2277 107.4336 111.415 109.437 110.4751 106.6848 108.4923 109.1973 113.3126 108.9927 110.1447 106.6191 110.7415 109.1892 110.3425 111.1724 110.7279 104.4931 119.009 123.3979 117.3806 110.6926 110.1039 110.1322 109.7975 109.6775 106.343 121.7033 120.583 117.7136 111.7048 109.4802 109.5462 110.4346 110.4842 104.9716 119.6495 118.0517 122.2988 120.7303 119.4884 119.7813 111.9054 111.8525 110.8351 107.594 107.2173 107.1874 118.925 120.4168 120.6582 120.3806 119.7757 119.8436 119.9511 119.8804 120.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 9 9 31 31 32 32 2 2 2 4 4 4 11 11 11 33 33 33 34 34 34 10 10 16 16 10 10 15 15 12 12 12 35 35 35 36 36 36 1 1 13 13 13 13 37 37 15 15 41 41 16 16 42 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 21 22 7 21 22 8 23 24 8 23 24 10 29 30 10 29 30 5 25 26 5 25 26 6 27 28 6 27 28 2 12 2 12 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 13 31 32 13 31 32 13 31 32 15 16 15 16 15 16 14 33 34 14 33 34 17 35 36 17 35 36 17 35 36 1 18 1 18 19 37 19 37 38 39 40 38 39 40 38 39 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 -59.3048 -178.3341 63.7829 177.6339 58.6045 -59.2785 60.068 -62.8025 178.5479 -176.6632 60.4663 -58.1833 -79.3172 162.0091 43.3358 157.8315 39.1578 -79.5156 -54.4999 -176.3678 66.8216 96.4056 -25.4623 -142.2729 55.751 -63.9951 179.4916 -93.3072 146.9467 30.4334 13.7396 -171.3748 161.0399 -24.0745 55.9038 177.3757 -63.844 174.1711 -64.3569 54.4234 -69.0148 52.4571 171.2374 -58.1207 60.4278 177.6055 66.5199 -174.9315 -57.7539 -175.9334 -57.3848 59.7928 -175.3131 -52.5803 61.728 -56.5102 66.2227 -179.4691 60.1336 -177.1335 -62.8253 -80.3819 99.5165 158.0449 -22.0568 42.3533 -137.7483 2.4383 -119.1491 123.8938 -172.2036 66.2091 -50.748 -179.3486 58.0087 -56.5967 -57.581 179.7763 65.1709 58.9282 -63.7145 -178.3199 0.1902 -179.7967 -179.711 0.3021 179.8476 -0.091 -0.25 179.8113 60.5438 -60.2715 -179.8273 -177.3603 61.8244 -57.7314 -61.6714 177.5133 57.9575 179.8457 -0.1892 -0.1672 179.7979 0.0699 -179.8767 -179.9916 0.0618 -0.025 179.9427 -179.99 -0.0223 0.0719 -179.8956 -179.9815 0.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 11928 LenP2D= 36977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00184 0.00243 0.00342 0.00445 0.00493 0.00570 0.00734 0.00762 0.00996 0.01517 0.01601 0.01720 0.02052 0.02080 0.02104 0.02109 0.02116 0.02121 0.02129 0.02174 0.02603 0.03412 0.03561 0.03992 0.04212 0.04335 0.04445 0.04531 0.04816 0.04838 0.05315 0.05363 0.05398 0.05442 0.05513 0.05547 0.05593 0.06027 0.06148 0.07825 0.08276 0.08682 0.08837 0.08908 0.08955 0.09053 0.09198 0.09293 0.09396 0.09969 0.12096 0.12642 0.12694 0.12750 0.13057 0.15207 0.15949 0.15968 0.15981 0.16000 0.16001 0.16007 0.16020 0.16202 0.18072 0.19060 0.21561 0.21880 0.22012 0.22177 0.22276 0.22850 0.23678 0.24958 0.25019 0.25115 0.26043 0.27024 0.27193 0.28478 0.28722 0.28893 0.30058 0.30478 0.30912 0.31412 0.31829 0.32039 0.32221 0.32317 0.32356 0.32395 0.32424 0.32437 0.32446 0.32453 0.32514 0.32567 0.32607 0.32646 0.32657 0.32799 0.32849 0.33239 0.33643 0.33888 0.34058 0.34164 0.34339 0.34828 0.34843 0.34912 0.35020 0.38628 0.41652 0.42166 0.45202 0.45677 0.45876 0.46565 0.49991 0.89033 RFO step: Lambda=-3.04370719D-08. 1 2 3 0.00182586 0.00000185 0.00000000 0.00000113 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.47221 2.40492 2.81175 2.80377 2.80221 2.79480 2.78598 2.63537 2.90867 2.08602 2.11486 2.91892 2.11791 2.09019 2.08249 2.09497 2.09697 2.07935 2.93633 2.09132 2.11171 2.86758 2.08690 2.08710 2.90851 2.91461 2.09761 2.09672 2.67605 2.68627 2.91592 2.08865 2.08814 2.66059 2.66755 2.07252 2.09209 2.09205 2.08857 2.67060 2.06712 2.67138 2.06957 2.06937 1.92321 1.97450 1.96484 1.98345 2.09436 2.20530 1.92751 1.90827 1.93979 1.89981 1.90762 1.87983 1.92605 1.95284 1.89833 1.89799 1.90288 1.88477 1.92855 1.87679 1.90648 1.94289 1.90422 1.90441 1.92597 1.90851 1.92853 1.89308 1.91468 1.89239 1.95565 1.88559 1.95371 1.89031 1.90736 1.86797 1.94820 1.88449 1.90911 1.92634 1.91622 1.87787 2.11308 2.12248 2.04763 1.95959 1.91170 1.91378 1.90983 1.91222 1.85371 2.14903 2.10462 2.02914 1.95448 1.90355 1.90332 1.92683 1.92809 1.84410 2.08631 2.04582 2.15102 2.12801 2.06280 2.09236 1.94364 1.94392 1.93762 1.87865 1.87844 1.87853 2.07550 2.09713 2.11055 2.09267 2.09384 2.09666 2.09003 2.08752 2.10562 -1.03224 -3.12223 1.08805 3.03425 0.94425 -1.12865 1.03450 -1.08138 3.12117 -3.02662 1.14069 -0.93995 -1.33299 2.86925 0.81691 2.75563 0.67468 -1.37766 -0.93712 -3.06081 1.15783 2.21627 0.09258 -1.97196 0.93873 -1.14220 3.05936 -2.21555 1.98670 -0.09493 -0.01960 3.11988 3.13541 -0.00829 0.96709 3.05126 -1.12922 3.06218 -1.13683 0.96586 -1.17214 0.91203 3.01473 -0.97476 1.11550 -3.10358 1.17342 -3.01950 -0.95539 -3.05868 -0.96841 1.09569 -3.14047 -1.02018 1.01851 -1.06231 1.05798 3.09668 0.96689 3.08718 -1.15731 -1.45870 1.65125 2.72862 -0.44462 0.66138 -2.51185 0.04189 -2.08358 2.17187 -3.09758 1.06013 -0.96761 -3.13774 1.00751 -0.99836 -1.01120 3.13405 1.12817 1.01458 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-0.00144 -0.00155 -0.00160 -0.00149 -0.00160 -0.00165 -0.00045 -0.00051 -0.00044 -0.00018 -0.00024 -0.00017 -0.00032 -0.00039 -0.00032 -0.00008 0.00007 -0.00007 0.00008 0.00006 0.00001 0.00005 0.00001 0.00059 0.00053 0.00058 0.00060 0.00055 0.00059 0.00056 0.00050 0.00055 0.00003 0.00002 -0.00011 -0.00012 -0.00014 -0.00005 -0.00010 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00010 0.00012 0.00002 0.00003 3.47226 2.40481 2.81173 2.80380 2.80222 2.79472 2.78597 2.63534 2.90870 2.08605 2.11484 2.91894 2.11784 2.09020 2.08250 2.09498 2.09697 2.07936 2.93636 2.09132 2.11167 2.86753 2.08690 2.08711 2.90848 2.91465 2.09760 2.09675 2.67601 2.68630 2.91585 2.08865 2.08816 2.66060 2.66755 2.07251 2.09209 2.09205 2.08858 2.67063 2.06710 2.67137 2.06958 2.06937 1.92332 1.97440 1.96499 1.98328 2.09438 2.20547 1.92749 1.90823 1.93986 1.89983 1.90763 1.87978 1.92591 1.95290 1.89828 1.89803 1.90294 1.88480 1.92851 1.87681 1.90646 1.94288 1.90426 1.90441 1.92603 1.90840 1.92858 1.89298 1.91487 1.89229 1.95555 1.88568 1.95370 1.89039 1.90731 1.86797 1.94818 1.88454 1.90902 1.92641 1.91635 1.87771 2.11307 2.12254 2.04758 1.95960 1.91194 1.91374 1.90978 1.91211 1.85366 2.14905 2.10460 2.02913 1.95449 1.90352 1.90335 1.92689 1.92808 1.84404 2.08629 2.04579 2.15108 2.12797 2.06287 2.09233 1.94371 1.94392 1.93761 1.87866 1.87840 1.87850 2.07545 2.09717 2.11056 2.09271 2.09384 2.09662 2.09003 2.08758 2.10556 -1.03216 -3.12215 1.08818 3.03412 0.94413 -1.12873 1.03436 -1.08151 3.12100 -3.02669 1.14063 -0.94005 -1.33362 2.86853 0.81613 2.75481 0.67378 -1.37862 -0.93741 -3.06108 1.15756 2.21497 0.09129 -1.97326 0.93908 -1.14169 3.06002 -2.21411 1.98830 -0.09317 -0.01884 3.12069 3.13501 -0.00864 0.96719 3.05137 -1.12910 3.06224 -1.13677 0.96595 -1.17212 0.91206 3.01478 -0.97487 1.11524 -3.10391 1.17333 -3.01975 -0.95572 -3.05868 -0.96857 1.09546 -3.14086 -1.02045 1.01803 -1.06260 1.05781 3.09630 0.96662 3.08703 -1.15767 -1.45929 1.65065 2.72792 -0.44532 0.66075 -2.51249 0.04045 -2.08513 2.17026 -3.09907 1.05853 -0.96926 -3.13819 1.00699 -0.99881 -1.01138 3.13380 1.12801 1.01426 -1.12375 -3.12955 -0.03713 3.11313 3.13485 0.00192 -3.11134 0.03650 0.00070 -3.13464 1.05162 -1.04576 -3.13879 -3.10692 1.07889 -1.01415 -1.07364 3.11217 1.01913 -3.13683 0.00276 -0.00371 3.13588 -0.00145 -3.13753 3.13379 -0.00229 0.00285 3.14042 -3.13673 0.00085 -0.00038 -3.13791 3.13570 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000008 0.007405 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.373071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 15 11 5 6 9 7 8 11 7 21 22 8 23 24 25 26 27 28 10 29 30 13 31 32 12 14 33 34 15 16 17 35 36 18 19 37 38 39 40 20 41 20 42 43 1.8374 1.2726 1.4879 1.4837 1.4829 1.4789 1.4743 1.3946 1.5392 1.1039 1.1191 1.5446 1.1207 1.1061 1.102 1.1086 1.1097 1.1003 1.5538 1.1067 1.1175 1.5175 1.1043 1.1044 1.5391 1.5423 1.11 1.1095 1.4161 1.4215 1.543 1.1053 1.105 1.4079 1.4116 1.0967 1.1071 1.1071 1.1052 1.4132 1.0939 1.4136 1.0952 1.0951 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 3 3 3 10 10 29 9 9 9 13 13 31 2 2 4 11 11 11 14 14 33 10 10 15 12 12 12 17 17 35 1 1 13 13 13 19 14 14 14 38 38 39 15 15 20 16 16 20 18 18 19 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 6 9 9 8 11 11 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 4 12 12 14 33 34 33 34 34 15 16 16 17 35 36 35 36 36 13 18 18 19 37 37 38 39 40 39 40 40 20 41 41 20 42 42 19 43 43 110.1918 113.1303 112.5771 113.6436 119.9982 126.3543 110.4379 109.3356 111.1418 108.8508 109.2986 107.7065 110.3544 111.8897 108.766 108.7468 109.0268 107.9895 110.4976 107.532 109.2334 111.3194 109.1037 109.1146 110.3498 109.3494 110.4964 108.4657 109.7033 108.4257 112.0506 108.0364 111.9392 108.307 109.2835 107.0266 111.6236 107.9731 109.3841 110.3714 109.791 107.594 121.0704 121.6089 117.3206 112.2762 109.5324 109.6515 109.4252 109.562 106.2099 123.1301 120.5857 116.2612 111.9837 109.0654 109.052 110.3991 110.4715 105.659 119.5369 117.2171 123.2443 121.9258 118.1898 119.8835 111.3623 111.3783 111.0174 107.639 107.6265 107.6317 118.9174 120.1568 120.9256 119.901 119.9683 120.13 119.7501 119.6063 120.6433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 9 9 31 31 32 32 2 2 2 4 4 4 11 11 11 33 33 33 34 34 34 10 10 16 16 10 10 15 15 12 12 12 35 35 35 36 36 36 1 1 13 13 13 13 37 37 15 15 41 41 16 16 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 21 22 7 21 22 8 23 24 8 23 24 10 29 30 10 29 30 5 25 26 5 25 26 6 27 28 6 27 28 2 12 2 12 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 13 31 32 13 31 32 13 31 32 15 16 15 16 15 16 14 33 34 14 33 34 17 35 36 17 35 36 17 35 36 1 18 1 18 19 37 19 37 38 39 40 38 39 40 38 39 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 -59.1429 -178.8907 62.3405 173.8495 54.1017 -64.6671 59.2723 -61.9583 178.8298 -173.4126 65.3568 -53.8551 -76.375 164.3958 46.8053 157.8858 38.6565 -78.9339 -53.6932 -175.3715 66.3387 126.9829 5.3047 -112.9851 53.7852 -65.4431 175.2882 -126.9419 113.8298 -5.439 -1.1233 178.7559 179.6459 -0.475 55.4101 174.8245 -64.6998 175.4498 -65.1358 55.3399 -67.1588 52.2556 172.7313 -55.8499 63.9135 -177.8221 67.2322 -173.0044 -54.74 -175.2494 -55.486 62.7784 -179.9359 -58.452 58.3566 -60.866 60.618 177.4266 55.3985 176.8825 -66.309 -83.5776 94.6095 156.3383 -25.4746 37.8944 -143.9185 2.4001 -119.3805 124.4388 -177.4784 60.7411 -55.4397 -179.7793 57.7259 -57.2021 -57.9376 179.5676 64.6396 58.1311 -64.3637 -179.2917 -2.1228 178.3652 179.6174 0.1055 -178.2699 2.0907 0.0372 -179.6022 60.2194 -59.948 -179.873 -178.0481 61.7845 -58.1404 -61.5471 178.2854 58.3605 -179.7289 0.1569 -0.2064 179.6795 -0.0748 -179.7641 179.5586 -0.1307 0.1621 179.9329 -179.7228 0.048 -0.0275 -179.7959 179.6613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:17,14,19,20,12,16,18,10,9,5,6,7,8,13,15,11,1,3,4,2/E:(10,11)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43ClO1NNCCCCCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s2s4;s11;s10;s12;s1s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.333129 0.000000 4.530641 4.589527 0.000000 6.795982 2.273301 2.905985 0.000000 4.377216 3.599843 1.501035 2.504948 0.000000 5.646689 4.307282 1.500693 2.500126 2.463487 0.000000 5.862190 2.727738 2.489245 1.491043 1.542017 2.910327 0.000000 6.861273 3.624960 2.477203 1.484089 2.901441 1.545161 2.460718 0.000000 3.453625 5.739314 1.499913 4.317252 2.473577 2.468005 3.831842 3.821173 0.000000 3.054904 6.694685 2.468661 5.273318 3.119356 3.775784 4.432561 4.903993 1.541902 0.000000 7.366746 1.221367 3.993095 1.414434 3.373539 3.407732 2.487677 2.549789 5.237315 6.322485 0.000000 8.408176 2.413095 4.886272 2.503168 4.607751 3.875915 3.864026 2.974589 6.043625 7.304763 1.514769 0.000000 2.712461 7.976392 3.802882 6.661216 4.471180 4.923670 5.873235 6.214441 2.502727 1.499505 7.625585 8.527616 0.000000 9.297609 2.761851 6.225045 3.814380 5.741836 5.291679 4.994298 4.492239 7.298332 8.565800 2.509347 1.535690 9.744006 0.000000 1.728575 8.303204 4.623176 7.325647 4.984541 5.717915 6.483540 7.057428 3.267253 2.535681 8.110145 9.043457 1.403358 10.114689 0.000000 4.002023 9.094515 4.665857 7.566619 5.588496 5.618053 6.890833 6.901941 3.425836 2.522750 8.619081 9.410143 1.404516 10.707640 2.403196 0.000000 10.454548 4.277123 7.294230 5.027714 7.020835 6.156838 6.338148 5.388662 8.299152 9.660997 3.869078 2.532564 10.774568 1.524453 11.172480 11.642920 0.000000 2.684965 9.619239 5.942559 8.673210 6.364625 6.939920 7.872414 8.339637 4.520866 3.829212 9.424004 10.293074 2.452432 11.335872 1.396601 2.803496 12.334643 0.000000 4.499780 10.311119 5.968974 8.874587 6.845397 6.850932 8.208717 8.202354 4.628222 3.809422 9.864454 10.615093 2.435180 11.868305 2.771397 1.397133 12.762068 2.421309 0.000000 3.984866 10.549111 6.513578 9.369185 7.178681 7.433873 8.640950 8.846690 5.078901 4.322020 10.228223 11.019367 2.822520 12.158930 2.406362 2.426409 13.085209 1.397282 1.399294 0.000000 3.861316 4.369975 2.126687 3.455737 1.112217 3.416537 2.178472 3.888083 2.686212 2.751241 4.331338 5.652686 4.077053 6.725817 4.522996 5.265095 8.057707 5.914516 6.497586 6.773699 0.000000 4.123679 3.300272 2.189934 2.837113 1.111865 2.791501 2.186632 3.372233 2.768782 3.627584 3.253543 4.423606 4.763547 5.361730 5.003177 5.980288 6.643228 6.324115 7.122014 7.271895 1.784959 0.000000 5.552105 4.098136 2.190180 2.816355 2.784794 1.110530 3.358161 2.192177 2.772385 4.255664 3.274058 3.569991 5.233978 4.819943 5.799224 6.022515 5.628696 6.959064 7.141405 7.557242 3.798305 2.654425 0.000000 6.064634 5.357890 2.127207 3.450206 3.416863 1.111445 3.902556 2.179739 2.677139 3.919220 4.376398 4.611299 4.892437 6.055931 5.826565 5.319694 6.732051 6.937844 6.507941 7.231232 4.236952 3.801632 1.789012 0.000000 6.129260 2.297612 3.459455 2.138268 2.191590 3.908647 1.115694 3.421603 4.655883 5.158983 2.578131 4.085207 6.549682 4.925671 6.992303 7.671714 6.383666 8.374836 8.949698 9.261902 2.549367 2.482160 4.166733 4.951511 0.000000 6.312539 3.627732 2.780511 2.115457 2.194486 3.347629 1.112585 2.743728 4.152732 4.476881 3.314508 4.583197 5.972170 5.786501 6.745863 6.862091 7.075324 8.135490 8.228083 8.790989 2.489093 3.109315 4.059965 4.147708 1.799033 0.000000 7.237001 4.370310 2.723388 2.108153 3.288863 2.187400 2.714521 1.117253 4.098063 4.910040 3.372924 3.859489 6.271433 5.368551 7.271429 6.826588 6.238789 8.558174 8.175653 8.954538 4.072522 4.030365 3.110549 2.495543 3.732735 2.522087 0.000000 7.737605 3.936838 3.446650 2.151465 3.921009 2.193345 3.432707 1.107343 4.647393 5.846333 2.729398 2.543458 7.071988 4.061870 7.904239 7.678890 4.691569 9.133016 8.932441 9.593813 4.952331 4.223669 2.524307 2.522217 4.271641 3.745708 1.784619 0.000000 4.159307 6.413397 2.140698 4.831300 3.412276 2.554395 4.615872 4.016129 1.111818 2.174727 5.750815 6.324940 2.715324 7.632162 3.608372 3.221782 8.468568 4.653443 4.347983 4.955895 3.751899 3.682942 2.848053 2.296118 5.535319 4.881853 4.257442 4.658744 0.000000 2.832593 5.623435 2.192202 4.605554 2.658490 2.931128 4.137803 4.318316 1.111803 2.189600 5.266356 6.060157 2.762136 7.153443 3.029251 3.869982 8.161420 4.235018 4.867340 5.020044 2.883654 2.491720 2.811828 3.305377 4.781898 4.690343 4.816255 5.071743 1.783067 0.000000 4.112653 7.008401 2.643692 5.327635 3.479786 3.895760 4.515324 4.824496 2.176992 1.111428 6.536372 7.496804 2.165098 8.853757 3.428739 2.655980 9.925240 4.597313 4.039052 4.833933 3.133982 4.234955 4.615984 3.887759 5.339654 4.297647 4.581332 5.771109 2.542794 3.102333 0.000000 2.741864 6.368877 2.735643 5.193741 2.819483 4.196653 4.102207 5.135083 2.191646 1.111155 6.185754 7.339918 2.159308 8.511786 2.754985 3.346738 9.727231 4.110156 4.521952 4.828914 2.098046 3.320608 4.636782 4.585447 4.634082 4.151571 5.157543 6.162061 3.102470 2.553956 1.757292 0.000000 8.054176 3.122614 4.609899 2.844078 4.586701 3.404570 4.181918 2.860139 5.588793 6.974180 2.162497 1.108128 8.080984 2.176934 8.583133 8.899778 2.763037 9.763901 10.041112 10.437090 5.686440 4.324662 2.901290 4.009200 4.585196 4.946036 3.870908 2.290922 5.723051 5.556124 7.221770 7.148046 0.000000 9.130761 3.147868 5.235074 2.737677 5.118156 4.158489 4.193503 2.961831 6.497529 7.702310 2.163888 1.109497 8.979510 2.176416 9.633362 9.757689 2.772400 10.899669 11.006723 11.531963 6.144844 5.145206 4.090167 4.737624 4.518992 4.677505 3.606073 2.313924 6.696480 6.681518 7.740577 7.791804 1.775062 0.000000 9.786727 2.696752 6.701505 4.035499 6.057680 5.915136 5.091535 4.940465 7.879410 9.033202 2.736850 2.174076 10.288941 1.109768 10.673314 11.291166 2.176437 11.941863 12.497950 12.799184 6.954954 5.758208 5.579099 6.739454 4.844111 5.792506 5.681732 4.614641 8.308776 7.782161 9.270176 8.872980 3.093021 2.532490 0.000000 8.789500 2.649470 6.224900 4.101852 5.610075 5.415801 5.071904 4.880776 7.150645 8.420167 2.726605 2.174878 9.516110 1.109703 9.737023 10.561481 2.177018 10.917603 11.660597 11.826145 6.545727 5.033700 4.783612 6.255783 4.891151 6.000924 5.852152 4.607709 7.551688 6.843115 8.840261 8.309451 2.544364 3.093544 1.760490 0.000000 4.871628 9.126652 4.563677 7.391823 5.654157 5.425417 6.798369 6.592947 3.557053 2.725495 8.545831 9.283181 2.160425 10.662148 3.395225 1.089856 11.555192 3.893323 2.156934 3.411412 5.407415 6.202222 5.989379 4.989734 7.671624 6.635468 6.371127 7.335753 3.206416 4.257783 2.422477 3.645854 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1.17431 0.81418 0.72928 0.66324 0.89610 0.81629 0.92323 0.10401 0.11754 0.18331 1.17437 0.81414 0.73404 0.63213 0.79914 0.94591 0.87440 0.01966 0.23635 0.12792 1.17423 0.81411 0.72017 0.68940 0.85807 0.94189 0.88744 0.06730 0.28312 0.15107 1.17452 0.81407 0.79158 0.23669 0.82954 0.86354 0.80549 0.08885 0.04000 0.11922 1.17424 0.81416 0.72522 0.63827 0.88763 0.90283 0.90010 0.12118 0.17512 0.16373 1.17435 0.81389 0.75562 0.34001 0.89758 0.89513 0.80922 -0.06770 -0.29893 0.04979 1.17427 0.81427 0.72354 0.60834 0.87032 0.89087 0.90223 0.10390 0.11950 0.14845 1.17435 0.81378 0.74446 0.70374 0.88637 0.83314 0.88268 0.10198 0.01806 0.23052 1.17437 0.81402 0.75396 0.53572 0.89619 0.91710 0.81355 0.09476 0.18991 0.23240 1.17422 0.81434 0.72540 0.67675 0.90818 0.90978 0.90335 0.19761 0.20577 0.18674 1.17435 0.81404 0.75325 0.50482 0.88200 0.93435 0.81436 0.02052 0.14398 0.19373 1.17438 0.81413 0.75504 0.50756 0.90074 0.92104 0.80216 0.08975 0.10585 0.16561 1.17438 0.81414 0.75537 0.52268 0.91103 0.90122 0.80965 0.15738 -0.01787 0.20223 0.51370 0.27615 0.51210 0.27241 0.51346 0.29536 0.51318 0.27380 0.50116 0.24691 0.51065 0.26828 0.50815 0.26730 0.51476 0.26220 0.51408 0.26541 0.51287 0.26529 0.50924 0.25536 0.50963 0.25417 0.51062 0.27135 0.50852 0.26157 0.51085 0.27001 0.51062 0.26958 0.51844 0.23439 0.51540 0.27754 0.51532 0.27620 0.51452 0.25991 0.51449 0.23164 0.51860 0.24904 0.51816 0.24536 2.1865 -3.8628 1.3489 4.6391 -124.9087 -128.9096 -127.5055 8.1530 -1.3409 1.2547 2.1992 -1.8017 -0.3975 8.1530 -1.3409 1.2547 104.3966 -60.7436 -23.3272 24.5266 -80.0632 53.6068 -2.4099 -5.6411 -2.9428 0.1370 -11923.5269 -1189.9252 -871.8521 -51.8417 185.8969 -140.9842 -14.3359 -21.9191 -28.4854 -2294.2154 -2262.7680 -341.6171 90.7409 -11.7131 -41.5817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:17,14,19,20,12,16,18,10,9,5,6,7,8,13,15,11,1,3,4,2/E:(10,11)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43ClO1NNCCCCCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s2s4;s11;s10;s12;s1s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.002127 0.000000 4.647786 4.931089 0.000000 6.864149 2.323001 2.882560 0.000000 4.439636 3.981804 1.487915 2.480051 0.000000 5.803158 4.658154 1.483693 2.478541 2.437050 0.000000 5.890946 2.797412 2.486459 1.478942 1.539202 2.897941 0.000000 6.994557 3.707253 2.486259 1.474275 2.899057 1.544629 2.471763 0.000000 3.657013 6.236375 1.482868 4.304024 2.479157 2.467714 3.827792 3.823753 0.000000 3.168723 7.128518 2.518606 5.294873 3.169259 3.815030 4.466446 4.954410 1.553840 0.000000 7.849278 1.272629 4.208037 1.394580 3.606183 3.656330 2.488879 2.560436 5.566602 6.603747 0.000000 9.001980 2.457980 5.125639 2.506794 4.846791 4.170120 3.883351 2.980368 6.425909 7.629113 1.539116 0.000000 2.819025 8.485726 3.857995 6.690622 4.513342 4.979318 5.909381 6.280515 2.540651 1.517460 7.966226 8.933388 0.000000 10.147020 2.812313 6.559497 3.839832 6.093861 5.666138 5.045967 4.510855 7.843861 9.029961 2.558792 1.542343 10.329144 0.000000 1.837414 8.923749 4.694410 7.374093 5.038475 5.804394 6.525832 7.145830 3.363374 2.580105 8.539780 9.561859 1.416105 10.866444 0.000000 4.118756 9.571744 4.728205 7.606221 5.645591 5.662787 6.953919 6.970746 3.432669 2.553145 8.932326 9.775468 1.421513 11.234182 2.409858 0.000000 11.351999 4.347015 7.621315 5.060945 7.357961 6.527496 6.394383 5.401752 8.848876 10.129808 3.931908 2.557650 11.379478 1.543037 11.959761 12.182599 0.000000 2.779331 10.267859 6.013767 8.720532 6.418213 7.021938 7.919019 8.426638 4.611586 3.885475 9.871696 10.839279 2.484675 12.140519 1.407924 2.818591 13.185815 0.000000 4.632345 10.843591 6.037754 8.919580 6.910007 6.900900 8.279613 8.275000 4.658199 3.861992 10.217478 11.030190 2.477017 12.475114 2.795497 1.411607 13.390700 2.445039 0.000000 4.103307 11.159838 6.587651 9.418511 7.241803 7.502392 8.704937 8.929691 5.144681 4.385098 10.643522 11.519214 2.868095 12.895211 2.429750 2.445510 13.860284 1.413221 1.413634 0.000000 3.848550 4.672374 2.126048 3.423715 1.103874 3.394129 2.164636 3.891703 2.685611 2.805336 4.497292 5.838148 4.117028 7.020098 4.553431 5.343286 8.346606 5.954023 6.584669 6.843909 0.000000 4.243951 3.894602 2.160448 2.790844 1.119134 2.730715 2.181788 3.328184 2.802148 3.704844 3.622367 4.790942 4.824025 5.918921 5.089518 6.032890 7.167805 6.397995 7.179653 7.337895 1.795122 0.000000 5.724715 4.605145 2.167328 2.783138 2.738414 1.120748 3.326047 2.180523 2.806045 4.307839 3.665200 4.058384 5.296305 5.443842 5.896010 6.063803 6.256772 7.044883 7.184852 7.621613 3.749016 2.553775 0.000000 6.243235 5.658075 2.116754 3.425066 3.392401 1.106079 3.891436 2.173306 2.661294 3.953965 4.571873 4.854630 4.954673 6.375508 5.921508 5.366698 7.055235 7.031182 6.560503 7.307781 4.223670 3.739601 1.801442 0.000000 6.142002 2.283425 3.449286 2.093704 2.194750 3.871694 1.102004 3.395222 4.660817 5.208502 2.515228 4.048299 6.595022 4.928303 7.040835 7.744977 6.395994 8.426272 9.030892 9.333309 2.552914 2.485321 4.099477 4.916209 0.000000 6.284395 3.483305 2.767140 2.120495 2.171424 3.335876 1.108611 2.777772 4.105427 4.465477 3.162331 4.460167 5.972823 5.637024 6.744031 6.908505 6.943808 8.146840 8.285071 8.832768 2.458796 3.093494 4.034497 4.142005 1.800983 0.000000 7.373831 4.296838 2.752048 2.118709 3.323585 2.168647 2.771674 1.109669 4.086059 4.965291 3.229450 3.660544 6.345579 5.145296 7.365050 6.909965 5.996128 8.654613 8.263908 9.051620 4.128459 4.025129 3.089092 2.459002 3.763765 2.617169 0.000000 7.851677 3.954535 3.435279 2.126093 3.882857 2.177771 3.420049 1.100343 4.633768 5.885767 2.689763 2.491403 7.125863 4.012154 7.974129 7.736892 4.643916 9.198591 8.989141 9.656131 4.924067 4.119266 2.471717 2.521233 4.207614 3.783544 1.792759 0.000000 4.422800 6.885314 2.107095 4.796647 3.400195 2.543497 4.589450 3.990809 1.106681 2.172429 6.059370 6.700253 2.775883 8.172014 3.748653 3.223819 9.022801 4.795103 4.384968 5.055404 3.739839 3.697067 2.902436 2.263500 5.515507 4.810305 4.190770 4.630500 0.000000 3.063949 6.285886 2.164684 4.613337 2.679484 2.916693 4.158653 4.322083 1.117468 2.193172 5.718990 6.577087 2.751967 7.899371 3.095714 3.810748 8.911692 4.279772 4.824424 5.019052 2.890444 2.544281 2.819241 3.260872 4.816042 4.669686 4.810906 5.038864 1.788216 0.000000 4.203378 7.360279 2.736892 5.391904 3.576269 3.958432 4.604592 4.912501 2.166326 1.104337 6.762864 7.744432 2.165396 9.191267 3.447791 2.678334 10.256761 4.630673 4.077321 4.877788 3.253108 4.340031 4.685814 3.938313 5.445558 4.352559 4.679272 5.856112 2.480306 3.090752 0.000000 2.765357 6.767666 2.758267 5.196520 2.857847 4.206771 4.120786 5.163976 2.184807 1.104444 6.431194 7.621444 2.158102 8.932778 2.765041 3.386708 10.149855 4.144390 4.584924 4.888555 2.149283 3.399613 4.651661 4.592194 4.680024 4.122063 5.206281 6.173699 3.085499 2.560552 1.782331 0.000000 8.729811 3.166033 4.957154 2.804742 4.851380 3.812165 4.211801 2.934403 6.101950 7.444375 2.177930 1.110005 8.636457 2.179375 9.222334 9.436182 2.783644 10.430953 10.621971 11.079885 5.917054 4.644651 3.473569 4.411945 4.498881 4.910487 3.807591 2.246488 6.267590 6.154407 7.640774 7.545586 0.000000 9.492565 3.193750 5.272385 2.769927 5.213195 4.256695 4.176272 2.869436 6.620479 7.771972 2.179118 1.109539 9.112865 2.180795 9.883322 9.835862 2.787140 11.167807 11.124661 11.739533 6.189207 5.362646 4.378989 4.759950 4.515901 4.507786 3.262159 2.248695 6.785826 6.938942 7.734017 7.846836 1.775051 0.000000 10.542734 2.733025 6.941549 4.084193 6.368117 6.200473 5.128082 4.912795 8.307376 9.366414 2.777602 2.171200 10.736899 1.105268 11.305238 11.665688 2.188947 12.625331 12.953806 13.398798 7.197130 6.314482 6.125471 6.944805 4.892302 5.572505 5.375405 4.559750 8.707568 8.438006 9.459813 9.184174 3.088456 2.532654 0.000000 9.862714 2.696110 6.703690 4.104276 6.073591 5.903999 5.152524 4.948443 7.900217 9.094738 2.773154 2.170824 10.335087 1.104994 10.732849 11.330004 2.189663 11.979860 12.524827 12.825834 6.961766 5.717966 5.517355 6.710971 4.871864 5.896397 5.717998 4.557518 8.310396 7.807300 9.380664 8.925929 2.532399 3.088904 1.761227 0.000000 4.984765 9.516217 4.614303 7.422384 5.704947 5.448639 6.860678 6.647899 3.521925 2.733227 8.788442 9.558754 2.167132 11.059496 3.404047 1.096733 11.953318 3.915305 2.176731 3.439001 5.491060 6.240233 6.008832 5.010660 7.745301 6.690181 6.441844 7.387011 3.132318 4.166885 2.429996 3.678126 9.257826 9.497376 11.460988 11.261671 0.000000 11.175604 4.811500 7.554513 5.257824 7.402543 6.352022 6.639235 5.424300 8.661375 10.036111 4.260802 2.830659 11.192073 2.202529 11.731825 11.957600 1.107087 12.893459 13.101285 13.540226 8.442361 7.109771 5.939363 6.806383 6.725501 7.282246 6.134359 4.566663 8.752381 8.646893 10.224760 10.135929 2.600805 3.156449 3.115659 2.561146 11.760807 0.000000 11.786290 4.831759 7.766333 5.239389 7.647056 6.629123 6.617734 5.387979 9.036507 10.283421 4.261931 2.828754 11.566367 2.202713 12.262306 12.277336 1.107064 13.500997 13.514494 14.088786 8.637915 7.602478 6.513065 7.036715 6.738867 7.016256 5.808062 4.565306 9.132357 9.225597 10.295208 10.364566 3.149537 2.602680 2.561947 3.116238 11.951006 1.787177 0.000000 12.188399 4.928749 8.612236 5.980477 8.243587 7.568543 7.236531 6.444052 9.842782 11.107255 4.748671 3.520674 12.360934 2.196762 12.889670 13.207417 1.105222 14.117494 14.412087 14.839676 9.195626 8.005002 7.260921 8.134739 7.112148 7.794947 7.031954 5.728964 10.060339 9.859511 11.260578 11.071327 3.800383 3.802540 2.532472 2.534817 13.005092 1.785549 1.785589 0.000000 2.881206 10.709743 6.755145 9.333240 6.990322 7.752844 8.501838 9.152199 5.395190 4.753618 10.404789 11.399939 3.465703 12.629969 2.173981 3.912309 13.698496 1.093872 3.443211 2.186935 6.494731 6.837244 7.663552 7.848179 8.901556 8.809373 9.460348 9.913425 5.663993 4.893881 5.581583 4.850136 10.975875 11.812848 13.126713 12.381009 5.008998 13.386910 14.086598 14.588369 0.000000 5.727490 11.687955 6.804190 9.674103 7.791114 7.567957 9.104421 8.914281 5.475946 4.729000 10.994758 11.733174 3.462836 13.209442 3.890632 2.176349 14.059526 3.439067 1.095169 2.179909 7.510926 8.111987 7.901792 7.096448 9.912235 9.047894 8.828675 9.576906 5.047454 5.733778 4.761862 5.520048 11.308563 11.752247 13.696726 13.317865 2.505103 13.752604 14.121560 15.104151 4.353108 0.000000 4.952986 12.203196 7.657063 10.479906 8.307611 8.524656 9.782792 9.974267 6.201229 5.480142 11.689451 12.539363 3.963138 13.906206 3.422755 3.442240 14.844923 2.173812 2.185301 1.095061 7.910024 8.356856 8.597185 8.294307 10.396024 9.925662 10.109877 10.668857 6.060908 6.021097 5.952972 5.964022 12.062875 12.770811 14.435900 13.815069 4.349576 14.486999 15.085522 15.821181 2.516428 2.521517 0.000000 0.8424026 0.0942935 0.0896367 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 11695 LenP2D= 36258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1266.68056797615 -1266.69813649562 -0.017568519471 -1266.96630541456 -0.268168918944 -1266.81950230302 0.146803111541 -1267.08990529273 -0.270402989706 -1267.10314402834 -0.013238735614 -1267.10550299231 -0.002358963968 -1267.10560793317 -0.000104940858 -1267.10561785357 -0.000009920399 -1267.10577560397 -0.000157750403 -1267.10577569972 -0.000000095750 -1267.10577600410 -0.000000304383 -1267.10577613134 -0.000000127242 -1267.10577617354 -0.000000042193 -1267.10577617526 -0.000000001719 -1267.10577617541 -0.000000000153 -1267.10577617542 -0.000000000005 -1267.10577618 17 1.262255275018e+03 -6.231110270720e+03 2.071517346535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60225427e-01 -1.51972935e+00 5.30691295e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025906758 0.039961834 -0.000016645 -0.014173990 0.068353574 -0.007719416 -0.002395940 0.004605644 0.018381899 0.008370369 -0.000517586 0.010230199 0.004365098 -0.005458904 -0.009015501 0.003964349 -0.005845496 -0.011369314 -0.005820582 0.004460996 -0.009457315 -0.004816967 -0.006452692 -0.005737917 -0.005134056 -0.006990365 -0.009727874 -0.001716187 -0.001022510 -0.010291009 0.019485321 -0.057438113 -0.007354809 -0.004730854 -0.003456414 0.004564366 -0.002745793 -0.000700239 -0.008094606 0.000308856 0.006589726 -0.002250031 0.018091655 -0.022702174 0.001851694 -0.000053430 -0.004296687 -0.001024315 -0.004700780 0.001601040 0.002584358 0.004029357 0.005325276 0.004192709 0.007125129 -0.010226699 0.000816707 0.009049706 -0.000219746 0.004258076 -0.004295555 -0.001736557 0.001583459 -0.001495393 -0.000688761 0.004313292 -0.001746091 0.004570928 0.003049475 -0.000806289 0.002432079 -0.001274493 0.001078024 -0.008279419 0.004779322 0.001593795 0.000860379 0.004361479 0.001335287 0.003015449 0.005766632 0.001057222 0.003930708 -0.001417238 -0.001695945 0.001375365 -0.003595849 -0.002315643 0.001750377 0.000340461 -0.000357132 -0.000030177 0.006461396 0.000248083 -0.000749955 0.004805394 -0.000009448 -0.000310353 0.000923299 0.001163016 0.000210969 0.000065203 0.001682742 -0.001568694 0.001378996 -0.000147087 -0.002487568 -0.001117380 -0.002100854 -0.002735139 -0.002625381 0.004284670 -0.002418191 0.005521203 -0.002539942 -0.005826999 -0.003462875 -0.004374419 0.003068184 0.002136196 0.000352252 0.002802051 0.001129241 0.002674400 -0.003281801 0.000084650 0.003819803 0.000526655 0.001972264 0.068353574 0.010519144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1267.12110939787 -1267.12114584042 -0.000036442542 -1267.12123948332 -0.000093642903 -1267.12123268036 0.000006802962 -1267.12124043943 -0.000007759077 -1267.12124055378 -0.000000114348 -1267.12124061906 -0.000000065279 -1267.12124062045 -0.000000001393 -1267.12124062085 -0.000000000393 -1267.12124062082 0.000000000032 -1267.12124062085 -0.000000000033 -1267.12124062 11 1.261650478731e+03 -6.169638211672e+03 2.041085511266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706058 -18.718163 -14.023799 -13.997277 -9.987884 -9.970523 -9.939449 -9.934668 -9.930790 -9.927198 -9.924565 -9.923113 -9.922301 -9.921908 -9.920454 -9.919311 -9.906742 -9.902043 -9.884585 -9.878910 -9.185055 -7.010566 -6.997248 -6.996890 -0.932934 -0.866273 -0.829971 -0.814150 -0.762884 -0.725056 -0.713575 -0.701223 -0.680294 -0.671037 -0.643242 -0.621727 -0.588733 -0.575540 -0.557608 -0.543172 -0.529793 -0.516110 -0.483756 -0.467174 -0.447619 -0.439326 -0.429970 -0.423692 -0.418932 -0.417695 -0.409896 -0.405909 -0.397251 -0.387940 -0.376807 -0.368210 -0.366165 -0.362739 -0.350790 -0.348650 -0.338800 -0.329758 -0.328515 -0.323747 -0.319224 -0.314262 -0.307849 -0.301157 -0.297557 -0.295582 -0.290491 -0.287779 -0.278357 -0.271504 -0.236559 -0.224550 -0.197255 -0.190142 -0.173213 -0.052731 -0.049848 -0.020548 -0.012337 0.072883 0.074131 0.077904 0.084666 0.090105 0.091865 0.098375 0.106420 0.115068 0.117282 0.118012 0.123108 0.124053 0.129257 0.134472 0.137483 0.143069 0.148849 0.153253 0.155566 0.162309 0.169378 0.171363 0.175530 0.178714 0.183582 0.189549 0.192081 0.196052 0.201018 0.207877 0.209714 0.215828 0.225715 0.229825 0.233829 0.238284 0.246867 0.247511 0.254023 0.254768 0.269159 0.271329 0.274917 0.282041 0.289020 0.297659 0.308830 0.316529 0.321892 0.325084 0.327536 0.331570 0.334466 0.337382 0.348073 0.349033 0.353966 0.356193 0.360529 0.366275 0.374088 0.386184 0.392499 0.399152 0.405018 0.408330 0.419830 0.423095 0.427691 0.438759 0.446572 0.460200 0.462471 0.471741 0.480752 0.494866 0.512587 0.514385 0.520658 0.525039 0.530594 0.533188 0.535673 0.554879 0.573341 0.601153 0.607880 0.631148 0.640281 0.652939 0.670604 0.680527 0.702888 0.715654 0.731775 0.745086 0.771220 0.782567 0.807945 0.825950 0.832868 0.853089 0.868458 0.870234 0.895131 0.905420 0.914650 0.921567 0.925150 0.941695 0.948010 0.956782 0.964452 0.979359 1.001103 1.021560 1.028979 1.033614 1.047753 1.057871 1.075948 1.086447 1.091473 1.100258 1.117780 1.120928 1.135370 1.139752 1.149064 1.164893 1.172743 1.190271 1.193202 1.226098 1.230768 1.246347 1.286101 1.292231 1.301363 1.397676 1.413539 1.463132 1.500146 1.507624 1.555266 1.691768 5.886121 5.911538 5.934329 8.832747 22.299115 22.427113 22.495456 22.517794 22.558790 22.562332 22.567519 22.588379 22.617089 22.640697 22.650234 22.655647 22.669742 22.675624 22.678341 22.766709 31.512667 31.539496 41.570395 217.737586 137.016877 29.117788 22.046250 22.049228 15.958515 15.955402 15.957389 15.955172 15.957739 15.958256 15.954680 15.957246 15.957386 15.956115 15.954872 15.955934 15.956075 15.956389 15.958498 15.957708 21.398165 20.479498 20.497313 20.497323 2.388413 1.839874 1.969352 1.865307 2.313098 1.518052 1.391828 1.488871 1.669916 1.878044 1.609492 1.487141 1.507656 1.571236 1.497434 1.494072 1.486708 1.354402 1.254154 1.181781 1.249079 1.230113 1.283585 1.113918 1.466014 1.097395 1.226437 1.316664 1.185469 1.523950 1.308439 1.258357 1.251720 1.122375 1.238013 1.078803 1.634605 1.326457 1.415900 1.463908 1.182016 1.529140 1.496936 1.349896 1.558713 1.492645 1.597100 1.360293 1.096567 2.353293 1.222612 1.609418 1.982327 2.350155 1.676274 1.418070 1.534287 2.657027 2.086500 1.407603 1.166996 1.595747 1.425182 1.138403 1.162796 1.257892 1.355502 1.255137 1.222959 1.246544 1.234354 1.172217 1.248425 1.267792 1.098068 1.220954 1.279597 1.147584 1.310279 1.343181 1.379608 1.210807 1.305699 1.124468 1.143008 1.415995 1.454593 1.273420 1.350394 1.277969 1.241491 1.580486 1.299839 1.381888 1.312319 1.403571 1.553679 1.360262 1.597569 1.445032 1.513338 1.456852 1.455500 1.459427 1.418046 1.543157 1.488891 1.518031 1.509533 1.515453 1.756627 1.727845 1.734220 1.800762 1.946265 1.812131 1.870135 1.900131 1.594238 1.753524 1.453259 2.140446 1.941470 2.133771 2.090843 1.959148 1.591086 2.027717 2.264587 2.152976 2.142253 2.173305 2.695532 2.081944 2.212494 1.868231 2.285094 2.030275 2.778527 2.260292 2.277929 2.231457 2.388873 1.907460 2.064779 2.572620 2.661822 1.925840 2.317688 2.266058 2.339844 3.053649 2.402585 2.520254 2.410183 2.591617 2.391791 2.565565 2.804292 2.564896 2.835773 2.849948 2.602967 2.782927 2.881260 2.991675 2.982522 2.898526 2.882207 2.936744 2.886864 2.914652 2.891554 2.828477 2.962269 2.955358 2.994699 2.994536 2.689697 2.735655 2.899506 2.696693 2.694013 2.623207 2.726044 2.622057 2.787819 2.758662 2.890512 2.750154 2.634289 2.821385 2.784388 2.849294 2.743253 2.925704 2.919188 2.813240 2.716693 2.866272 3.034339 3.059834 3.462281 3.265846 3.705496 5.172821 16.517191 16.578863 16.512388 34.873536 57.407374 57.407923 57.403847 57.408077 57.406002 57.408499 57.412817 57.400035 57.386104 57.393928 57.396808 57.397288 57.389482 57.378886 57.379185 57.383231 80.072449 80.072614 105.845277 561.954558 1.261650478731D+03 PT4449.200S 2017-11-19T19:57:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.012677 -0.238982 -0.080798 -0.131652 -0.345784 -0.356443 -0.423850 -0.421487 -0.358074 -0.586799 0.236504 -0.502491 0.631035 -0.355700 -0.389074 -0.421983 -0.702138 -0.235382 -0.236260 -0.230208 0.210148 0.215498 0.191180 0.213023 0.251926 0.221067 0.224548 0.223036 0.220510 0.221842 0.235393 0.236209 0.218029 0.229903 0.219138 0.219798 0.247173 0.207060 0.208481 0.225572 0.253869 0.232363 0.236477 0.00000 -9.97052 -9.93945 -9.93467 -9.93079 -9.92720 -9.92457 -9.92311 -9.92230 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97467 1.01014 1.08695 0.93058 1.79771 1.78739 1.80242 0.22778 0.22857 0.22777 0.85791 0.72703 0.91437 0.87451 0.67808 0.97691 1.13251 0.85922 0.96999 0.86670 1.25168 1.03277 1.09490 0.43860 0.25693 0.38671 1.15941 0.83088 0.83055 0.75909 0.89496 0.99709 1.11602 0.06038 0.13104 0.30059 1.15920 0.83109 0.82003 0.69174 0.98898 0.98913 1.09991 0.13289 0.11348 0.30288 1.17432 0.81418 0.73177 0.62927 0.89392 0.81580 0.92628 0.07394 0.09503 0.18972 1.17434 0.81418 0.73253 0.62078 0.84870 0.91421 0.86644 0.05957 0.17455 0.14499 1.17428 0.81419 0.73054 0.64394 0.84294 0.93621 0.86996 0.05676 0.18890 0.14067 1.17429 0.81418 0.73093 0.65091 0.90078 0.81246 0.93232 0.08541 0.10817 0.18566 1.17436 0.81416 0.73408 0.62728 0.79086 0.94895 0.88067 0.01318 0.22886 0.13448 1.17425 0.81412 0.72137 0.69051 0.84661 0.94778 0.88699 0.06439 0.28243 0.14723 1.17458 0.81414 0.78972 0.24844 0.83875 0.84223 0.78747 0.06972 0.05997 0.13522 1.17427 0.81417 0.72448 0.64757 0.87885 0.89801 0.89856 0.11870 0.17696 0.16701 1.17440 0.81393 0.75582 0.37154 0.89603 0.89105 0.79269 -0.08370 -0.32534 0.10471 1.17428 0.81428 0.72432 0.61089 0.84529 0.89866 0.91349 0.07362 0.13189 0.16762 1.17451 0.81379 0.74243 0.74632 0.88015 0.78679 0.85992 0.09303 0.00119 0.23275 1.17440 0.81404 0.75377 0.54927 0.89656 0.91507 0.79682 0.09470 0.17382 0.23609 1.17426 0.81437 0.72391 0.68803 0.90168 0.90005 0.89837 0.19778 0.20030 0.19277 1.17438 0.81407 0.75432 0.51861 0.87868 0.93868 0.79817 0.01989 0.12912 0.20383 1.17441 0.81416 0.75515 0.51919 0.89650 0.92492 0.78556 0.07168 0.10198 0.19033 1.17442 0.81417 0.75557 0.53592 0.91248 0.89855 0.79242 0.15686 -0.02726 0.21756 0.51642 0.27112 0.50953 0.28970 0.50949 0.30673 0.51527 0.27214 0.50486 0.23498 0.51210 0.26873 0.51135 0.26702 0.51690 0.25523 0.51638 0.26875 0.51138 0.27438 0.51202 0.25914 0.51141 0.25225 0.50978 0.27160 0.51014 0.26888 0.51228 0.26813 0.51205 0.26563 0.51521 0.24497 0.51101 0.28555 0.51106 0.28526 0.51111 0.26596 0.51157 0.23297 0.51525 0.25350 0.51479 0.24992 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.070647 -0.289992 -0.080004 -0.129327 -0.344242 -0.350282 -0.398384 -0.395105 -0.346907 -0.575669 0.239745 -0.498578 0.608878 -0.354329 -0.330874 -0.404561 -0.691513 -0.229741 -0.233885 -0.230682 0.212464 0.200769 0.183772 0.212588 0.260158 0.219166 0.221636 0.227879 0.214874 0.214245 0.228838 0.236337 0.218617 0.220981 0.219589 0.222314 0.239817 0.203440 0.203684 0.222939 0.255455 0.231241 0.235296 0.00000 1.16106215e+00 -1.79655452e+00 6.49961462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9511 -4.5664 1.6520 5.6825 -126.7830 -129.5863 -128.7034 8.4531 -2.5448 2.0273 1.5745 -1.2287 -0.3459 8.4531 -2.5448 2.0273 141.2545 -71.2942 -10.5854 22.8411 -102.1095 66.5249 -14.2325 -12.0020 1.7366 -5.1887 -13245.4764 -1230.1800 -620.2891 -0.2478 296.9512 -161.6386 66.4146 104.8051 53.0456 -2566.9062 -2503.8816 -312.7364 137.8866 26.3588 -37.3128 0 -1267.1212406 2.891E-9 1.635E-5 1.1706268,-0.9134925,-0.2571343,6.2846739,-1.8920218,1.5072702 C01 [X(C16H23Cl1N2O1)] 1.1610622 -1.7965545 0.6499615 @ 0.000002415 -0.000003639 -0.000003676 0.000029150 -0.000081524 0.000026942 -0.000008792 0.000000543 0.000012980 -0.000016892 -0.000019605 0.000005733 -0.000000169 -0.000015904 0.000009313 0.000008806 0.000003784 0.000006933 -0.000000579 -0.000013166 0.000027428 0.000008379 0.000035592 -0.000005921 -0.000013119 0.000003025 0.000005412 0.000038333 -0.000008926 0.000010938 -0.000034986 0.000090527 -0.000063313 0.000046032 0.000000578 -0.000000894 -0.000013709 0.000019424 0.000004786 -0.000026083 -0.000013006 0.000015498 -0.000011359 -0.000007969 -0.000004735 -0.000005761 -0.000013701 -0.000002881 0.000023037 0.000010955 -0.000012995 0.000003335 0.000013936 0.000003852 -0.000005126 0.000003775 0.000007132 0.000003866 0.000004126 0.000003297 0.000004958 0.000002112 -0.000000271 0.000002405 0.000003991 -0.000005853 0.000000642 -0.000005394 -0.000011450 0.000004039 -0.000001597 0.000000648 -0.000003170 -0.000001323 -0.000007614 -0.000001670 -0.000004333 -0.000007264 0.000003995 -0.000003322 0.000001222 -0.000006165 -0.000005120 -0.000001539 -0.000000943 0.000006611 0.000008467 0.000003439 -0.000002096 -0.000008605 -0.000000965 0.000007655 -0.000011474 -0.000017712 -0.000003340 -0.000004150 -0.000008761 -0.000008601 0.000003505 -0.000007666 -0.000000726 -0.000001179 0.000000646 0.000005142 -0.000004693 0.000001222 0.000004151 -0.000004007 0.000005476 -0.000000155 0.000004648 -0.000005679 0.000003617 0.000002526 -0.000000878 -0.000002279 0.000000797 -0.000004816 -0.000000338 -0.000004092 -0.000000208 0.000000284 -0.000002672 0.000003510 -0.000000037 0.000007085 0.000001524 -0.000003726 0.000000137 271.63699999999983 AuxInfo=1/0/N:17,14,19,20,12,16,18,10,9,5,6,7,8,13,15,11,1,3,4,2/E:(10,11)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43ClO1NNCCCCCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s2s4;s11;s10;s12;s1s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000211353 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63699999999983 0 1 AuxInfo=1/0/N:17,14,19,20,12,16,18,10,9,5,6,7,8,13,15,11,1,3,4,2/E:(10,11)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43ClO1NNCCCCCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s2s4;s11;s10;s12;s1s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18369.inp" -scrdir="/scratch/" chk=000211353-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 000211353 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000252 0.000056 0.094402 0.026009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.109704e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.7809922066 254 584 254 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:17,14,19,20,12,16,18,10,9,5,6,7,8,13,15,11,1,3,4,2/E:(10,11)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43ClO1NNCCCCCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s2s4;s11;s10;s12;s1s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.002127 0.000000 4.647785 4.931088 0.000000 6.864149 2.323002 2.882560 0.000000 4.439636 3.981804 1.487915 2.480051 0.000000 5.803158 4.658154 1.483693 2.478540 2.437050 0.000000 5.890945 2.797412 2.486458 1.478942 1.539202 2.897940 0.000000 6.994557 3.707254 2.486259 1.474275 2.899058 1.544629 2.471763 0.000000 3.657013 6.236374 1.482868 4.304024 2.479157 2.467715 3.827791 3.823753 0.000000 3.168723 7.128518 2.518607 5.294874 3.169260 3.815030 4.466446 4.954410 1.553840 0.000000 7.849278 1.272629 4.208036 1.394580 3.606183 3.656330 2.488879 2.560436 5.566602 6.603748 0.000000 9.001980 2.457980 5.125639 2.506794 4.846792 4.170120 3.883351 2.980369 6.425910 7.629114 1.539116 0.000000 2.819024 8.485725 3.857995 6.690622 4.513341 4.979318 5.909380 6.280515 2.540651 1.517459 7.966225 8.933388 0.000000 10.147020 2.812313 6.559497 3.839832 6.093861 5.666138 5.045967 4.510856 7.843861 9.029962 2.558792 1.542343 10.329144 0.000000 1.837413 8.923749 4.694411 7.374093 5.038475 5.804395 6.525832 7.145831 3.363374 2.580105 8.539780 9.561860 1.416105 10.866445 0.000000 4.118756 9.571744 4.728205 7.606220 5.645591 5.662787 6.953918 6.970745 3.432669 2.553144 8.932326 9.775468 1.421513 11.234182 2.409859 0.000000 11.351999 4.347015 7.621315 5.060945 7.357961 6.527496 6.394383 5.401752 8.848876 10.129808 3.931908 2.557650 11.379478 1.543037 11.959762 12.182598 0.000000 2.779331 10.267859 6.013767 8.720532 6.418213 7.021938 7.919018 8.426639 4.611586 3.885474 9.871696 10.839279 2.484676 12.140520 1.407924 2.818591 13.185815 0.000000 4.632345 10.843591 6.037754 8.919580 6.910007 6.900900 8.279613 8.275000 4.658199 3.861991 10.217478 11.030190 2.477017 12.475115 2.795497 1.411608 13.390700 2.445040 0.000000 4.103307 11.159838 6.587651 9.418510 7.241803 7.502392 8.704937 8.929691 5.144681 4.385097 10.643522 11.519214 2.868096 12.895211 2.429750 2.445510 13.860284 1.413221 1.413634 0.000000 3.848550 4.672373 2.126048 3.423715 1.103874 3.394129 2.164636 3.891703 2.685611 2.805337 4.497292 5.838148 4.117028 7.020098 4.553432 5.343286 8.346606 5.954023 6.584669 6.843909 0.000000 4.243951 3.894602 2.160448 2.790844 1.119134 2.730714 2.181787 3.328184 2.802148 3.704844 3.622366 4.790942 4.824024 5.918921 5.089518 6.032889 7.167805 6.397995 7.179653 7.337894 1.795122 0.000000 5.724714 4.605144 2.167328 2.783138 2.738414 1.120748 3.326046 2.180523 2.806045 4.307839 3.665200 4.058384 5.296304 5.443842 5.896010 6.063803 6.256772 7.044883 7.184852 7.621612 3.749016 2.553774 0.000000 6.243234 5.658075 2.116753 3.425065 3.392401 1.106080 3.891436 2.173306 2.661294 3.953964 4.571873 4.854631 4.954673 6.375509 5.921508 5.366698 7.055235 7.031182 6.560503 7.307780 4.223670 3.739600 1.801442 0.000000 6.142003 2.283425 3.449286 2.093705 2.194750 3.871694 1.102004 3.395222 4.660817 5.208503 2.515228 4.048299 6.595022 4.928303 7.040836 7.744977 6.395994 8.426272 9.030893 9.333309 2.552915 2.485321 4.099477 4.916209 0.000000 6.284395 3.483305 2.767140 2.120494 2.171423 3.335875 1.108611 2.777772 4.105427 4.465478 3.162331 4.460167 5.972822 5.637024 6.744031 6.908505 6.943808 8.146839 8.285071 8.832768 2.458796 3.093494 4.034497 4.142004 1.800983 0.000000 7.373832 4.296839 2.752048 2.118709 3.323586 2.168647 2.771675 1.109669 4.086059 4.965291 3.229450 3.660544 6.345579 5.145297 7.365051 6.909965 5.996128 8.654613 8.263909 9.051620 4.128459 4.025128 3.089092 2.459002 3.763765 2.617169 0.000000 7.851677 3.954535 3.435279 2.126093 3.882857 2.177770 3.420050 1.100343 4.633768 5.885767 2.689763 2.491404 7.125863 4.012155 7.974129 7.736891 4.643917 9.198591 8.989140 9.656130 4.924067 4.119266 2.471717 2.521233 4.207614 3.783545 1.792759 0.000000 4.422800 6.885314 2.107096 4.796647 3.400195 2.543497 4.589450 3.990809 1.106681 2.172428 6.059370 6.700254 2.775883 8.172015 3.748654 3.223818 9.022801 4.795103 4.384968 5.055403 3.739840 3.697067 2.902437 2.263500 5.515508 4.810305 4.190771 4.630500 0.000000 3.063949 6.285886 2.164684 4.613337 2.679484 2.916693 4.158652 4.322083 1.117468 2.193171 5.718990 6.577088 2.751967 7.899372 3.095715 3.810747 8.911692 4.279772 4.824424 5.019052 2.890443 2.544281 2.819241 3.260872 4.816042 4.669686 4.810906 5.038864 1.788216 0.000000 4.203377 7.360279 2.736892 5.391904 3.576270 3.958432 4.604592 4.912501 2.166326 1.104337 6.762864 7.744432 2.165395 9.191268 3.447791 2.678333 10.256762 4.630673 4.077320 4.877788 3.253108 4.340031 4.685814 3.938312 5.445559 4.352559 4.679272 5.856112 2.480306 3.090752 0.000000 2.765357 6.767666 2.758266 5.196519 2.857847 4.206770 4.120785 5.163975 2.184806 1.104444 6.431193 7.621444 2.158101 8.932778 2.765041 3.386708 10.149854 4.144390 4.584924 4.888555 2.149283 3.399613 4.651660 4.592193 4.680023 4.122063 5.206281 6.173698 3.085498 2.560551 1.782331 0.000000 8.729811 3.166033 4.957153 2.804741 4.851380 3.812164 4.211801 2.934403 6.101949 7.444375 2.177929 1.110005 8.636457 2.179376 9.222334 9.436182 2.783644 10.430952 10.621971 11.079884 5.917054 4.644651 3.473568 4.411945 4.498881 4.910486 3.807591 2.246488 6.267590 6.154407 7.640774 7.545584 0.000000 9.492565 3.193750 5.272385 2.769928 5.213195 4.256695 4.176273 2.869436 6.620479 7.771972 2.179118 1.109539 9.112865 2.180796 9.883322 9.835862 2.787140 11.167807 11.124661 11.739533 6.189208 5.362646 4.378989 4.759950 4.515901 4.507787 3.262160 2.248696 6.785827 6.938942 7.734017 7.846836 1.775051 0.000000 10.542734 2.733025 6.941549 4.084194 6.368117 6.200473 5.128083 4.912796 8.307376 9.366415 2.777602 2.171200 10.736899 1.105268 11.305239 11.665688 2.188948 12.625331 12.953807 13.398799 7.197130 6.314482 6.125471 6.944806 4.892302 5.572505 5.375406 4.559751 8.707568 8.438007 9.459813 9.184174 3.088456 2.532655 0.000000 9.862714 2.696110 6.703690 4.104277 6.073591 5.903999 5.152524 4.948443 7.900217 9.094739 2.773154 2.170824 10.335087 1.104994 10.732850 11.330004 2.189664 11.979860 12.524827 12.825834 6.961766 5.717966 5.517355 6.710972 4.871864 5.896397 5.717999 4.557519 8.310397 7.807300 9.380665 8.925929 2.532399 3.088905 1.761228 0.000000 4.984765 9.516217 4.614304 7.422384 5.704947 5.448640 6.860677 6.647899 3.521925 2.733226 8.788442 9.558754 2.167132 11.059496 3.404048 1.096732 11.953318 3.915305 2.176731 3.439001 5.491060 6.240233 6.008832 5.010659 7.745301 6.690181 6.441844 7.387011 3.132318 4.166885 2.429996 3.678126 9.257826 9.497376 11.460988 11.261671 0.000000 11.175603 4.811500 7.554512 5.257824 7.402543 6.352022 6.639235 5.424301 8.661376 10.036111 4.260801 2.830659 11.192073 2.202529 11.731825 11.957600 1.107087 12.893459 13.101285 13.540226 8.442361 7.109770 5.939363 6.806383 6.725501 7.282245 6.134359 4.566664 8.752382 8.646893 10.224760 10.135929 2.600805 3.156449 3.115659 2.561146 11.760807 0.000000 11.786290 4.831760 7.766333 5.239389 7.647056 6.629123 6.617735 5.387980 9.036508 10.283421 4.261931 2.828754 11.566367 2.202713 12.262307 12.277336 1.107064 13.500997 13.514494 14.088786 8.637916 7.602478 6.513065 7.036716 6.738867 7.016256 5.808062 4.565307 9.132358 9.225598 10.295209 10.364566 3.149538 2.602680 2.561947 3.116239 11.951006 1.787177 0.000000 12.188400 4.928750 8.612235 5.980477 8.243587 7.568543 7.236531 6.444052 9.842782 11.107255 4.748671 3.520674 12.360934 2.196762 12.889671 13.207416 1.105223 14.117494 14.412087 14.839676 9.195626 8.005002 7.260921 8.134740 7.112148 7.794947 7.031954 5.728965 10.060340 9.859512 11.260578 11.071327 3.800383 3.802540 2.532472 2.534818 13.005092 1.785549 1.785589 0.000000 2.881206 10.709743 6.755146 9.333240 6.990322 7.752844 8.501838 9.152199 5.395190 4.753618 10.404789 11.399939 3.465703 12.629970 2.173981 3.912310 13.698497 1.093872 3.443211 2.186936 6.494731 6.837244 7.663552 7.848179 8.901556 8.809372 9.460348 9.913425 5.663993 4.893881 5.581582 4.850136 10.975875 11.812849 13.126714 12.381010 5.008998 13.386910 14.086598 14.588369 0.000000 5.727490 11.687955 6.804190 9.674103 7.791114 7.567957 9.104420 8.914281 5.475946 4.728999 10.994758 11.733174 3.462836 13.209442 3.890632 2.176349 14.059526 3.439067 1.095169 2.179909 7.510926 8.111987 7.901792 7.096447 9.912235 9.047893 8.828675 9.576905 5.047453 5.733778 4.761862 5.520048 11.308563 11.752247 13.696726 13.317865 2.505103 13.752604 14.121560 15.104150 4.353109 0.000000 4.952986 12.203196 7.657064 10.479906 8.307610 8.524656 9.782791 9.974266 6.201229 5.480141 11.689450 12.539363 3.963138 13.906206 3.422755 3.442240 14.844923 2.173812 2.185301 1.095061 7.910024 8.356856 8.597184 8.294307 10.396024 9.925662 10.109877 10.668856 6.060908 6.021097 5.952971 5.964022 12.062874 12.770811 14.435901 13.815069 4.349576 14.486999 15.085522 15.821181 2.516428 2.521517 0.000000 C16H23ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:17,14,19,20,12,16,18,10,9,5,6,7,8,13,15,11,1,3,4,2/E:(10,11)(12,13)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,20.1/rA:43ClO1NNCCCCCCC3CC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s2s4;s11;s10;s12;s1s13;s13;s14;s15;s16;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8424027 0.0942935 0.0896367 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= 14535 NPrTT= 72119 LenC2= 11695 LenP2D= 36258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 236 237 237 237 237 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1266.70937026490 -1265.96720861914 0.742161645757 -1266.76410887600 -0.796900256855 -1267.04045763113 -0.276348755130 -1267.06338472698 -0.022927095853 -1267.11722216849 -0.053837441509 -1267.12061073225 -0.003388563755 -1267.12111099744 -0.000500265191 -1267.12120211844 -0.000091121001 -1267.12120534085 -0.000003222414 -1267.12117315251 0.000032188345 -1267.12117244776 0.000000704747 -1267.12117357833 -0.000001130569 -1267.12117362423 -0.000000045905 -1267.12117370431 -0.000000080081 -1267.12117370602 -0.000000001703 -1267.12117370613 -0.000000000112 -1267.12117370613 -0.000000000004 -1267.12117371 18 1.261650825025e+03 -6.169638739947e+03 2.041085749009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713587. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.08D+02 8.09D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 7.66D+01 2.08D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.03D-01 4.90D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.55D-05 5.91D-04. 74 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.36D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 9.71D-13 7.89D-08. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.99D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 597 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.038 20.927 190.188 8.390 -6.680 137.468 370.572 54.791 380.582 30.025 -26.436 238.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3452.800S 2017-11-19T20:19:19.000+01:00 -100.70606 -18.71817 -14.02379 -13.99726 -9.98789 -9.97052 -9.93945 -9.93466 -9.93079 -9.92719 -9.92456 -9.92311 -9.92230 -9.92190 -9.92044 -9.91930 -9.90673 -9.90204 -9.88459 -9.87891 -9.18506 -7.01057 -6.99725 -6.99689 -0.93294 -0.86627 -0.82997 -0.81415 -0.76288 -0.72505 -0.71358 -0.70123 -0.68029 -0.67104 -0.64324 -0.62173 -0.58873 -0.57554 -0.55760 -0.54317 -0.52979 -0.51611 -0.48375 -0.46717 -0.44762 -0.43932 -0.42997 -0.42369 -0.41893 -0.41769 -0.40989 -0.40591 -0.39725 -0.38794 -0.37681 -0.36821 -0.36616 -0.36274 -0.35079 -0.34865 -0.33880 -0.32976 -0.32851 -0.32374 -0.31923 -0.31426 -0.30785 -0.30116 -0.29756 -0.29558 -0.29049 -0.28778 -0.27836 -0.27150 -0.23656 -0.22455 -0.19725 -0.19014 -0.17321 -0.05273 -0.04985 -0.02054 -0.01234 0.07288 0.07414 0.07790 0.08466 0.09010 0.09186 0.09838 0.10643 0.11507 0.11729 0.11801 0.12311 0.12406 0.12926 0.13448 0.13748 0.14307 0.14885 0.15326 0.15557 0.16231 0.16938 0.17137 0.17553 0.17871 0.18358 0.18955 0.19207 0.19606 0.20102 0.20788 0.20971 0.21583 0.22572 0.22983 0.23383 0.23829 0.24687 0.24749 0.25402 0.25477 0.26917 0.27135 0.27499 0.28204 0.28902 0.29767 0.30884 0.31654 0.32190 0.32506 0.32754 0.33156 0.33445 0.33739 0.34808 0.34906 0.35397 0.35620 0.36051 0.36627 0.37412 0.38620 0.39255 0.39915 0.40503 0.40834 0.41982 0.42308 0.42768 0.43873 0.44658 0.46020 0.46247 0.47174 0.48075 0.49482 0.51258 0.51435 0.52066 0.52505 0.53059 0.53320 0.53566 0.55490 0.57334 0.60112 0.60784 0.63115 0.64028 0.65294 0.67060 0.68052 0.70289 0.71565 0.73175 0.74506 0.77123 0.78256 0.80797 0.82598 0.83287 0.85310 0.86845 0.87024 0.89514 0.90543 0.91465 0.92157 0.92515 0.94171 0.94802 0.95678 0.96446 0.97937 1.00110 1.02156 1.02898 1.03361 1.04775 1.05787 1.07594 1.08644 1.09147 1.10026 1.11779 1.12093 1.13537 1.13976 1.14906 1.16489 1.17275 1.19027 1.19319 1.22610 1.23078 1.24636 1.28611 1.29222 1.30137 1.39769 1.41353 1.46313 1.50016 1.50761 1.55529 1.69178 5.88610 5.91154 5.93439 8.83276 22.29912 22.42711 22.49546 22.51780 22.55880 22.56234 22.56752 22.58839 22.61709 22.64070 22.65024 22.65565 22.66974 22.67563 22.67835 22.76672 31.51267 31.53951 41.57040 217.73759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.070555 -0.289966 -0.079925 -0.129365 -0.344225 -0.350543 -0.398280 -0.394906 -0.346781 -0.575724 0.239716 -0.498558 0.608972 -0.354410 -0.331162 -0.404526 -0.691387 -0.229605 -0.233951 -0.230660 0.212505 0.200714 0.183793 0.212637 0.260106 0.219133 0.221609 0.227849 0.214862 0.214209 0.228821 0.236349 0.218615 0.220977 0.219599 0.222323 0.239785 0.203410 0.203653 0.222915 0.255415 0.231265 0.235294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N C C C C C C C C C C C C C C C C -0.070555 -0.289966 -0.079925 -0.129365 0.068995 0.045888 0.080959 0.054553 0.082291 -0.110555 0.239716 -0.058966 0.608972 0.087512 -0.331162 -0.164740 -0.061409 0.025810 -0.002686 0.004634 0.00000 -1.10299707e+00 -1.90522028e+00 -3.89581315e-01 2.67037907e+02 2.09272085e+01 1.90187982e+02 8.39026592e+00 -6.67988694e+00 1.37468403e+02 -19.1656 -6.9755 -4.8778 -0.0015 0.0010 0.0025 9.5606 13.2164 24.5203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8197 12.8996 24.5159 47.4729 55.5182 60.1151 71.6195 97.2964 118.3051 134.9696 148.6826 207.5601 212.6033 219.3380 239.9926 257.6390 298.4116 306.8656 325.5237 353.4609 356.0851 385.0061 407.3405 424.4690 448.1449 467.5230 480.5531 527.2038 545.8134 563.4408 600.3228 629.4790 661.6309 723.0357 741.1973 753.8017 758.8773 767.2259 790.1621 829.8334 838.4120 869.3485 876.6380 885.7513 932.7915 946.4341 955.7971 985.3573 996.1084 1006.3674 1025.5605 1039.1572 1039.6475 1043.3336 1051.1335 1055.7260 1085.4331 1090.4579 1114.7206 1121.1626 1135.0709 1139.9570 1171.2719 1179.2299 1194.5448 1213.1466 1214.4728 1220.5931 1229.2775 1263.6673 1273.7124 1282.7699 1288.3221 1289.0788 1292.1709 1306.4229 1332.0462 1339.0310 1348.4477 1359.2611 1359.8250 1374.6372 1387.2760 1389.8951 1416.6699 1425.7877 1446.9920 1454.4233 1459.0483 1462.0430 1462.2916 1466.2653 1469.2132 1470.2370 1476.9108 1483.7088 1483.8832 1574.2358 1582.2732 1605.8295 2850.5719 2868.5640 2887.5440 2958.4602 2968.7992 2969.4010 2981.2146 3007.5285 3011.3198 3011.9282 3019.3843 3030.9148 3046.4140 3053.7362 3072.3677 3075.7434 3079.6574 3091.4494 3099.6981 3125.1584 3141.7122 3158.5527 3174.3308 4.3924 4.7251 5.6307 2.4971 2.1539 5.9514 3.6257 4.5595 3.4494 2.6093 4.8371 2.5745 3.3854 1.1341 3.3655 3.8387 3.4642 2.3300 2.8829 3.6623 4.3456 4.1068 2.1271 4.0596 3.2292 2.6898 4.5524 3.4875 3.0060 3.7457 5.0559 2.2657 6.2292 4.1170 1.1600 2.5072 1.6401 2.6292 1.3334 2.8526 1.7222 1.4676 1.3537 2.2866 2.0831 1.4705 2.4146 1.3378 2.6217 2.8789 3.0906 2.2248 2.6876 2.1000 1.8866 2.5829 1.9741 1.7164 2.0832 2.2741 2.1100 2.3400 1.1065 1.6194 1.0883 2.0375 1.6203 1.3358 2.2493 1.4972 1.3919 1.3853 1.4554 1.1364 1.2635 1.3329 1.2652 1.3261 1.5370 1.4465 1.3415 6.6914 1.4118 1.2193 2.6555 2.1708 1.1101 1.0890 1.0784 1.1983 2.0043 1.1137 1.0589 1.1423 1.0433 1.0784 1.0906 6.1026 7.8429 7.2071 1.0703 1.0708 1.0689 1.0591 1.0405 1.0645 1.0667 1.0987 1.0609 1.0618 1.0888 1.0891 1.0997 1.0892 1.0982 1.1032 1.1029 1.0953 1.0923 1.0875 1.0893 1.0947 1.0997 0.0001 0.0005 0.0020 0.0033 0.0039 0.0127 0.0110 0.0254 0.0284 0.0280 0.0630 0.0653 0.0902 0.0321 0.1142 0.1501 0.1818 0.1293 0.1800 0.2696 0.3246 0.3587 0.2079 0.4309 0.3821 0.3464 0.6194 0.5711 0.5276 0.7006 1.0735 0.5290 1.6066 1.2681 0.3755 0.8394 0.5565 0.9118 0.4905 1.1574 0.7133 0.6535 0.6129 1.0570 1.0679 0.7761 1.2997 0.7653 1.5326 1.7179 1.9152 1.4155 1.7116 1.3468 1.2281 1.6961 1.3703 1.2025 1.5252 1.6842 1.6017 1.7916 0.8944 1.3268 0.9150 1.7668 1.4080 1.1726 2.0026 1.4086 1.3304 1.3430 1.4232 1.1126 1.2429 1.3403 1.3226 1.4009 1.6466 1.5746 1.4615 7.4498 1.6009 1.3878 3.1400 2.6001 1.3695 1.3573 1.3526 1.5092 2.5251 1.4107 1.3467 1.4548 1.3409 1.3987 1.4148 8.9105 11.5688 10.9499 5.1239 5.1916 5.2511 5.4617 5.4030 5.5303 5.5858 5.8552 5.6683 5.6754 5.8481 5.8946 6.0133 5.9844 6.1080 6.1492 6.1628 6.1673 6.1835 6.2577 6.3347 6.4347 6.5288 0.4420 0.0565 0.2153 0.1168 0.0870 3.0455 0.2971 0.2047 0.9714 1.7054 0.4240 7.9764 2.6627 0.0375 1.0442 0.5566 2.4614 6.8216 5.1816 12.9774 3.9168 2.0217 1.1392 2.6166 12.7295 0.3927 0.2663 6.4294 1.3725 5.5498 5.2913 4.5801 16.6456 2.5066 12.2431 15.1908 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