Gaussian 09 GINC-KIMIK2033 CBGUSER 000223920 EM64L-G09RevD.01 3-Dec-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 264.1940999999998 0 1 AuxInfo=1/0/N:21,19,20,12,17,18,5,15,13,7,14,6,10,8,9,16,11,4,3,2,1/CRV:1.3,3.3,5.3,6.3,9.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:43O1O1NNCCCC3C3CC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3s8;;s1s3s4;s10;s8;s9;s10;s2s4s10;s13;s14s17;s12;s15;s20;s5;s5;s6;s6;s7;s7;s10;s12;s12;s13;s14;s15;s15;s4;s17;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13943.inp" -scrdir="/scratch/" chk=000223920.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 000223920 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 7 7 8 8 9 10 10 10 10 12 12 12 13 13 14 14 15 15 15 17 17 18 19 19 19 20 20 21 21 11 16 6 9 11 11 16 35 6 7 22 23 24 25 8 26 27 9 13 14 12 15 16 28 19 29 30 17 31 18 32 20 33 34 18 36 37 38 39 40 21 41 42 43 1.2203 1.2143 1.4932 1.4505 1.3992 1.4576 1.4145 1.03 1.5315 1.5307 1.1155 1.1046 1.11 1.1155 1.5043 1.1112 1.1107 1.4154 1.4024 1.4059 1.5382 1.539 1.5321 1.1247 1.5245 1.1078 1.1101 1.3961 1.0893 1.3949 1.0952 1.5017 1.1092 1.1126 1.3977 1.088 1.089 1.0971 1.0982 1.0969 1.3311 1.0929 1.081 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 11 11 16 6 6 6 7 7 22 3 3 3 5 5 24 5 5 5 8 8 26 7 7 9 3 3 8 12 12 12 15 15 16 1 1 3 10 10 10 19 19 29 8 8 17 9 9 18 10 10 10 20 20 33 2 2 4 13 13 18 14 14 17 12 12 12 38 38 39 15 15 21 20 20 42 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 9 11 11 16 35 35 7 22 23 22 23 23 5 24 25 24 25 25 8 26 27 26 27 27 9 13 13 8 14 14 15 16 28 16 28 28 3 4 4 19 29 30 29 30 30 17 31 31 18 32 32 20 33 34 33 34 34 4 10 10 18 36 36 17 37 37 38 39 40 39 40 40 21 41 41 42 43 43 114.5607 123.5291 119.7464 126.5716 112.3997 117.7907 110.287 109.268 110.4173 110.4657 110.7599 105.5371 109.9877 111.2862 106.7909 111.1874 110.8283 106.6279 113.4169 109.8352 109.3064 108.6522 109.6174 105.7255 122.865 118.5173 118.6098 119.7762 119.9003 120.2957 111.4799 112.3777 108.1565 110.1077 108.7899 105.6863 123.8616 115.9934 119.5758 112.2605 110.8097 108.7255 109.9273 109.5394 105.3322 121.0356 119.4882 119.4756 119.9134 120.2419 119.8391 111.9828 110.413 109.2555 111.1278 108.6517 105.1527 121.6679 122.4293 115.8816 119.8827 119.987 120.1301 120.262 119.5776 120.1605 111.9956 112.2184 111.195 107.003 107.2354 106.8866 123.4704 114.8387 121.6891 123.0668 124.1306 112.8013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 11 11 6 6 11 11 6 6 9 9 16 16 35 35 11 11 35 35 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 26 26 27 27 7 7 13 13 7 7 9 9 3 3 8 8 15 15 15 16 16 16 28 28 28 12 12 12 16 16 16 28 28 28 12 12 15 15 28 28 10 10 10 29 29 29 30 30 30 8 8 31 31 9 9 32 32 10 10 33 33 34 34 13 13 36 36 15 15 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 20 20 20 20 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 18 18 18 18 21 21 21 21 5 24 25 5 24 25 8 14 8 14 1 4 1 4 1 3 1 3 2 10 2 10 3 24 25 3 24 25 3 24 25 8 26 27 8 26 27 8 26 27 9 13 9 13 9 13 3 14 3 14 17 31 17 31 18 32 18 32 19 29 30 19 29 30 19 29 30 20 33 34 20 33 34 20 33 34 2 4 2 4 2 4 38 39 40 38 39 40 38 39 40 18 36 18 36 17 37 17 37 21 41 21 41 21 41 14 37 14 37 42 43 42 43 -52.8758 -176.5488 67.4529 110.3063 -13.3668 -129.365 21.8812 -156.2082 -141.9903 39.9203 171.4594 0.4669 -26.184 162.8236 127.81 -60.5064 -31.2102 140.4734 6.6788 -174.9558 164.7049 -16.9297 61.3076 -174.9618 -56.549 -60.3006 63.4299 -178.1572 -175.9525 -52.2219 66.1909 -38.8171 82.9678 -161.4594 82.078 -156.1371 -40.5644 -161.3561 -39.5711 76.0016 8.5804 -172.4583 -113.8625 65.0988 131.0506 -49.9881 0.8429 178.9246 -178.1175 -0.0358 -179.1923 1.0889 -0.1861 -179.9049 178.3393 -2.5228 0.2599 179.3979 178.5788 55.2432 -60.0662 54.4161 -68.9194 175.7711 -61.862 174.8025 59.493 178.2155 -57.3832 57.7951 -56.352 68.0493 -176.7724 59.0322 -176.5665 -61.3882 -123.7979 57.8504 111.2824 -67.0693 -6.0457 175.6026 54.9483 -65.4274 174.9072 178.7772 58.4015 -61.2639 -65.939 173.6853 54.0199 0.1835 -179.7229 179.9024 -0.0041 -0.2648 179.6888 -179.4062 0.5474 135.4264 -45.0472 11.4239 -169.0496 -103.8026 75.7239 0.0451 -179.9083 179.9514 -0.002 178.7996 -0.7569 -0.6954 179.7482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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= 73660 LenC2= 12881 LenP2D= 40824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.89D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00262 0.00299 0.00427 0.00474 0.00553 0.00757 0.00881 0.01120 0.01367 0.01445 0.01549 0.01636 0.01683 0.01848 0.02075 0.02094 0.02113 0.02120 0.02132 0.02155 0.02990 0.03009 0.03238 0.03268 0.03357 0.03561 0.03650 0.04115 0.04402 0.04678 0.04705 0.04873 0.05052 0.05414 0.05530 0.05579 0.05686 0.05729 0.05952 0.06363 0.07694 0.07726 0.08537 0.09103 0.09414 0.09469 0.10351 0.12008 0.12370 0.12914 0.14837 0.15450 0.15950 0.15992 0.15999 0.16000 0.16000 0.16002 0.16006 0.16015 0.16064 0.18312 0.18440 0.18904 0.19940 0.21857 0.21967 0.22000 0.22143 0.22682 0.23183 0.24387 0.24718 0.24884 0.25044 0.26038 0.28103 0.28390 0.28676 0.28931 0.29391 0.30056 0.30720 0.31080 0.31820 0.32042 0.32063 0.32339 0.32444 0.32469 0.32517 0.32609 0.32736 0.32798 0.32923 0.33182 0.33608 0.33890 0.34014 0.34049 0.34465 0.34516 0.34885 0.34928 0.35048 0.35706 0.35908 0.35932 0.39258 0.40977 0.42067 0.42774 0.43684 0.44199 0.45477 0.45817 0.46315 0.59316 0.63567 0.82279 0.96271 1.05233 RFO step: Lambda=-8.97107744D-08. 1 2 0.00110836 0.00000086 0.00000045 0.00000009 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 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 2.39834 2.38437 2.82419 2.74104 2.62199 2.74121 2.66084 1.93800 2.89928 2.90679 2.08337 2.08923 2.07008 2.09797 2.88532 2.09758 2.09049 2.70643 2.67511 2.69091 2.93827 2.95355 2.91097 2.09166 2.91633 2.09957 2.09431 2.66171 2.07412 2.66186 2.05915 2.86204 2.09327 2.09829 2.66870 2.06979 2.07044 2.08894 2.08815 2.08757 2.56372 2.08090 2.07062 2.07411 2.01260 2.12113 2.14662 2.24236 1.92167 2.01733 1.89896 1.88653 1.91262 1.95452 1.93016 1.88032 1.92838 1.91133 1.87222 1.94495 1.91941 1.88564 1.96536 1.90989 1.92993 1.89505 1.90751 1.85235 2.15184 2.06252 2.06882 2.06884 2.13072 2.08362 1.94305 1.97209 1.89079 1.94082 1.89242 1.81821 2.20431 2.03149 2.04672 1.98388 1.92502 1.87709 1.91483 1.91483 1.84250 2.13220 2.06135 2.08961 2.10408 2.07926 2.09984 1.97780 1.92490 1.86572 1.91902 1.91034 1.86171 2.14960 2.13923 1.99424 2.07360 2.10171 2.10787 2.10404 2.07776 2.10138 1.93642 1.94711 1.93476 1.87811 1.88574 1.87911 2.18435 2.01893 2.07990 2.12227 2.12234 2.03856 -0.92813 -3.07690 1.16401 2.29190 0.14312 -1.89916 0.36171 -2.77788 -2.85959 0.28401 2.78200 -0.31858 -0.27505 2.90756 2.19988 -0.97862 -0.44328 2.66141 0.28340 -2.87461 2.90402 -0.25399 1.10859 -3.04549 -0.95491 -1.01758 1.11153 -3.08109 -3.06226 -0.93315 1.15742 -0.73520 1.37408 -2.87477 1.34907 -2.82484 -0.79050 -2.83674 -0.72747 1.30687 0.20760 -2.93626 -1.91015 1.22918 2.35972 -0.78415 0.00124 3.14089 -3.13808 0.00157 3.14142 0.00797 -0.00233 -3.13578 -3.14145 -0.00417 0.00216 3.13944 -3.11725 1.00709 -0.99391 0.96728 -1.19157 3.09061 -1.03793 3.08641 1.08540 3.06686 -1.05653 0.96087 -1.00049 1.15931 -3.10648 0.98851 -3.13488 -1.11748 -2.11777 1.04014 1.96557 -1.15972 -0.06940 3.08850 0.99273 -1.10115 3.08802 -3.12609 1.06322 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0.00070 0.00088 0.00086 -0.00005 -0.00008 -0.00017 -0.00020 -0.00002 -0.00014 0.00000 -0.00012 0.00004 0.00005 0.00012 0.00001 -0.00009 0.00015 0.00014 -0.00009 0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00004 0.00003 0.00000 0.00007 0.00002 0.00003 0.00002 0.00008 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00009 -0.00001 0.00008 0.00000 0.00009 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 0.00007 -0.00001 0.00005 0.00000 0.00004 -0.00006 -0.00001 -0.00034 0.00009 0.00020 0.00008 -0.00028 0.00005 0.00004 0.00002 0.00008 -0.00002 0.00001 0.00001 -0.00026 0.00016 0.00012 0.00007 -0.00001 -0.00002 -0.00005 0.00008 -0.00007 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00010 0.00009 0.00002 -0.00011 -0.00003 -0.00007 0.00004 0.00002 -0.00006 -0.00005 0.00001 0.00012 -0.00005 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00004 0.00004 0.00000 0.00013 -0.00006 0.00003 -0.00015 -0.00003 -0.00003 0.00007 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00010 -0.00002 -0.00004 -0.00006 0.00001 -0.00006 0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00032 0.00018 0.00031 0.00064 0.00049 0.00035 -0.00008 0.00002 -0.00041 -0.00091 -0.00092 -0.00057 -0.00058 0.00029 0.00030 0.00031 0.00033 -0.00036 -0.00012 -0.00042 -0.00018 -0.00023 -0.00041 -0.00033 -0.00016 -0.00034 -0.00026 -0.00013 -0.00031 -0.00022 0.00008 0.00005 -0.00006 -0.00019 -0.00022 -0.00032 -0.00005 -0.00007 -0.00018 0.00021 0.00018 0.00022 0.00018 0.00029 0.00025 -0.00045 -0.00003 -0.00041 0.00001 0.00011 0.00019 0.00007 0.00015 0.00033 0.00025 -0.00010 -0.00019 -0.00062 -0.00051 -0.00055 -0.00061 -0.00051 -0.00054 -0.00058 -0.00048 -0.00051 0.00093 0.00088 0.00078 0.00103 0.00098 0.00088 0.00087 0.00082 0.00072 0.00066 0.00042 0.00056 0.00032 0.00068 0.00045 0.00013 0.00014 0.00015 0.00006 0.00007 0.00008 0.00000 0.00001 0.00002 -0.00006 0.00004 -0.00014 -0.00004 0.00012 0.00021 0.00020 0.00029 0.00049 0.00049 0.00051 0.00050 0.00071 0.00070 -0.00003 -0.00013 -0.00014 -0.00023 -0.00004 -0.00012 -0.00003 -0.00011 2.39838 2.38442 2.82431 2.74105 2.62190 2.74135 2.66098 1.93791 2.89933 2.90679 2.08335 2.08921 2.07008 2.09793 2.88528 2.09761 2.09048 2.70650 2.67513 2.69094 2.93829 2.95363 2.91095 2.09160 2.91634 2.09956 2.09430 2.66181 2.07411 2.66194 2.05915 2.86214 2.09330 2.09831 2.66869 2.06982 2.07046 2.08894 2.08818 2.08760 2.56379 2.08089 2.07066 2.07411 2.01265 2.12108 2.14661 2.24202 1.92177 2.01753 1.89904 1.88625 1.91267 1.95456 1.93018 1.88040 1.92836 1.91134 1.87223 1.94469 1.91956 1.88576 1.96543 1.90988 1.92991 1.89500 1.90759 1.85228 2.15184 2.06252 2.06883 2.06881 2.13075 2.08362 1.94315 1.97218 1.89081 1.94071 1.89239 1.81814 2.20434 2.03151 2.04666 1.98383 1.92503 1.87721 1.91478 1.91485 1.84247 2.13219 2.06139 2.08958 2.10407 2.07922 2.09988 1.97785 1.92489 1.86586 1.91897 1.91037 1.86156 2.14957 2.13920 1.99431 2.07361 2.10173 2.10784 2.10403 2.07777 2.10137 1.93643 1.94711 1.93486 1.87809 1.88570 1.87904 2.18436 2.01887 2.07995 2.12225 2.12237 2.03854 -0.92814 -3.07658 1.16418 2.29221 0.14376 -1.89866 0.36206 -2.77796 -2.85956 0.28360 2.78109 -0.31950 -0.27562 2.90698 2.20016 -0.97832 -0.44297 2.66173 0.28305 -2.87472 2.90360 -0.25417 1.10836 -3.04590 -0.95524 -1.01775 1.11118 -3.08135 -3.06239 -0.93346 1.15720 -0.73512 1.37412 -2.87483 1.34888 -2.82506 -0.79083 -2.83679 -0.72754 1.30669 0.20781 -2.93609 -1.90993 1.22936 2.36000 -0.78389 0.00079 3.14086 -3.13849 0.00158 3.14152 0.00816 -0.00226 -3.13563 -3.14111 -0.00391 0.00206 3.13926 -3.11787 1.00658 -0.99446 0.96667 -1.19207 3.09007 -1.03852 3.08593 1.08489 3.06779 -1.05565 0.96164 -0.99945 1.16029 -3.10560 0.98938 -3.13406 -1.11677 -2.11710 1.04056 1.96612 -1.15940 -0.06871 3.08895 0.99285 -1.10101 3.08817 -3.12603 1.06329 -1.03071 -1.10948 3.07984 0.98584 -0.00073 -3.13954 3.13251 -0.00630 -0.00514 -3.14148 3.14089 0.00455 2.20361 -0.93574 0.04062 -3.09873 -1.99881 1.14502 0.00444 3.14071 -3.13994 -0.00367 3.12985 -0.00404 -0.01405 3.13524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.006211 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326031e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 10 10 12 12 12 13 13 14 14 15 15 15 17 17 18 19 19 19 20 20 21 21 11 16 6 9 11 11 16 35 6 7 22 23 24 25 8 26 27 9 13 14 12 15 16 28 19 29 30 17 31 18 32 20 33 34 18 36 37 38 39 40 21 41 42 43 1.2691 1.2618 1.4945 1.4505 1.3875 1.4506 1.4081 1.0255 1.5342 1.5382 1.1025 1.1056 1.0954 1.1102 1.5268 1.11 1.1062 1.4322 1.4156 1.424 1.5549 1.563 1.5404 1.1069 1.5433 1.111 1.1083 1.4085 1.0976 1.4086 1.0897 1.5145 1.1077 1.1104 1.4122 1.0953 1.0956 1.1054 1.105 1.1047 1.3567 1.1012 1.0957 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 11 11 16 6 6 6 7 7 22 3 3 3 5 5 24 5 5 5 8 8 26 7 7 9 3 3 8 12 12 12 15 15 16 1 1 3 10 10 10 19 19 29 8 8 17 9 9 18 10 10 10 20 20 33 2 2 4 13 13 18 14 14 17 12 12 12 38 38 39 15 15 21 20 20 42 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 9 11 11 16 35 35 7 22 23 22 23 23 5 24 25 24 25 25 8 26 27 26 27 27 9 13 13 8 14 14 15 16 28 16 28 28 3 4 4 19 29 30 29 30 30 17 31 31 18 32 32 20 33 34 33 34 34 4 10 10 18 36 36 17 37 37 38 39 40 39 40 40 21 41 41 42 43 43 115.3137 121.532 122.9924 128.4778 110.1038 115.5843 108.8025 108.09 109.5853 111.9856 110.5899 107.7342 110.4879 109.5112 107.2702 111.4376 109.9739 108.0391 112.6067 109.4286 110.5769 108.5784 109.2926 106.1319 123.2914 118.1736 118.5349 118.5359 122.0814 119.3826 111.3288 112.9927 108.3344 111.2008 108.4275 104.176 126.2974 116.3959 117.2682 113.6681 110.2955 107.5491 109.7117 109.7119 105.5676 122.1662 118.1064 119.7257 120.5547 119.133 120.3118 113.3198 110.2885 106.898 109.9519 109.4547 106.6681 123.1628 122.5689 114.2614 118.8084 120.4193 120.7721 120.5525 119.0467 120.4002 110.9489 111.5609 110.8536 107.6075 108.0449 107.6649 125.1541 115.6761 119.1697 121.5968 121.601 116.8008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 9 9 9 11 11 11 6 6 11 11 6 6 9 9 16 16 35 35 11 11 35 35 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 26 26 27 27 7 7 13 13 7 7 9 9 3 3 8 8 15 15 15 16 16 16 28 28 28 12 12 12 16 16 16 28 28 28 12 12 15 15 28 28 10 10 10 29 29 29 30 30 30 8 8 31 31 9 9 32 32 10 10 33 33 34 34 13 13 36 36 15 15 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 20 20 20 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 18 18 18 18 21 21 21 5 24 25 5 24 25 8 14 8 14 1 4 1 4 1 3 1 3 2 10 2 10 3 24 25 3 24 25 3 24 25 8 26 27 8 26 27 8 26 27 9 13 9 13 9 13 3 14 3 14 17 31 17 31 18 32 18 32 19 29 30 19 29 30 19 29 30 20 33 34 20 33 34 20 33 34 2 4 2 4 2 4 38 39 40 38 39 40 38 39 40 18 36 18 36 17 37 17 37 21 41 21 41 21 41 14 37 14 37 42 43 42 -53.1778 -176.2937 66.6926 131.3159 8.2001 -108.8137 20.7246 -159.1608 -163.8422 16.2724 159.3967 -18.2532 -15.7593 166.5909 126.0436 -56.0709 -25.3982 152.4873 16.2379 -164.7029 166.3882 -14.5526 63.5174 -174.4936 -54.7126 -58.3033 63.6857 -176.5333 -175.4546 -53.4656 66.3154 -42.1237 78.7287 -164.7122 77.2959 -161.8516 -45.2925 -162.5334 -41.6809 74.8782 11.8945 -168.2355 -109.4434 70.4266 135.2017 -44.9282 0.0711 179.9596 -179.7985 0.0901 179.9899 0.4567 -0.1337 -179.667 -179.9917 -0.2387 0.1238 179.8769 -178.6054 57.7021 -56.9471 55.4208 -68.2717 177.0792 -59.4693 176.8383 62.1891 175.7182 -60.5348 55.0536 -57.3236 66.4235 -177.9882 56.6376 -179.6154 -64.027 -121.3391 59.5954 112.6186 -66.4469 -3.9762 176.9583 56.8792 -63.0911 176.9305 -179.1115 60.9182 -59.0602 -63.5682 176.4616 56.4832 -0.0381 -179.8846 179.4878 -0.3587 -0.3014 -180.0056 179.9485 0.2442 126.2293 -53.642 2.2983 -177.5729 -114.564 65.5648 0.2566 179.9568 -179.8975 -0.1973 179.3297 -0.2249 -0.8032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,12,17,18,5,15,13,7,14,6,10,8,9,16,11,4,3,2,1/CRV:1.3,3.3,5.3,6.3,9.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:43O1O1NNCCCC3C3CC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3s8;;s1s3s4;s10;s8;s9;s10;s2s4s10;s13;s14s17;s12;s15;s20;s5;s5;s6;s6;s7;s7;s10;s12;s12;s13;s14;s15;s15;s4;s17;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.909707 0.000000 2.312931 3.181756 0.000000 2.274333 2.297623 2.468927 0.000000 4.590705 2.956256 2.477647 3.896674 0.000000 3.674756 2.978949 1.493232 2.943557 1.531526 0.000000 5.026346 4.242414 2.952072 4.974221 1.530740 2.512853 0.000000 4.193204 4.651294 2.479143 4.809248 2.536996 2.820010 1.504300 0.000000 2.855844 4.236373 1.450473 3.781446 2.895243 2.476722 2.564556 1.415359 0.000000 4.657580 2.411897 4.651771 2.498053 5.012137 4.492759 6.414506 6.713046 5.982930 0.000000 1.220273 2.926531 1.399231 1.457564 3.518404 2.548679 4.193367 3.666840 2.464890 3.898453 0.000000 4.771346 3.515980 5.452755 3.032704 6.253056 5.639005 7.542362 7.612497 6.708312 1.538165 4.378069 0.000000 5.115015 5.944790 3.752319 6.082791 3.829396 4.201932 2.498845 1.402449 2.423030 8.051533 4.830324 8.875643 0.000000 2.754516 5.290997 2.472586 4.418894 4.299403 3.747425 3.845312 2.446955 1.405943 6.812189 2.964365 7.286843 2.796209 0.000000 5.305098 3.401644 5.021531 3.074098 5.350222 4.595525 6.813345 7.192935 6.455570 1.538969 4.459401 2.543224 8.580577 7.321821 0.000000 3.472708 1.214319 3.218131 1.414541 3.704530 3.205782 5.006084 5.206531 4.489031 1.532094 2.565609 2.551007 6.529731 5.369283 2.517325 0.000000 5.058690 6.730588 4.250492 6.494646 4.970180 5.051772 3.795855 2.436202 2.800378 8.679886 5.100961 9.315791 1.396145 2.421580 9.244738 7.158040 0.000000 4.035394 6.448941 3.749723 5.780355 5.155616 4.866613 4.318990 2.815579 2.424515 8.129254 4.327112 8.596600 2.418076 1.394861 8.683834 6.655463 1.397660 0.000000 4.744914 3.621975 5.695585 3.507935 6.485675 6.100686 7.619103 7.590324 6.736828 2.542971 4.554769 1.524510 8.734372 7.215334 3.906329 2.992636 9.103581 8.409571 0.000000 5.814861 3.407710 4.898850 3.616945 4.643558 4.047429 6.145034 6.780175 6.283884 2.520695 4.759977 3.882165 8.181275 7.346926 1.501742 2.948618 9.017725 8.648209 5.063328 0.000000 6.054960 4.220188 4.879981 4.083954 4.668898 3.875259 6.059686 6.686450 6.217723 3.665204 4.983884 4.945384 8.058965 7.270193 2.496354 3.788987 8.891197 8.541673 6.169226 1.331062 0.000000 4.422749 2.175504 2.724374 3.614885 1.115543 2.171995 2.186713 2.990582 3.211832 4.480725 3.394471 5.652456 4.228664 4.534767 5.109458 3.160118 5.296603 5.418562 5.695513 4.589217 4.925437 0.000000 5.567347 3.381900 3.439578 4.561223 1.104597 2.178539 2.182190 3.467739 3.942394 5.240654 4.429710 6.626943 4.658161 5.347129 5.393326 4.154184 5.887828 6.170517 6.986747 4.420950 4.367848 1.767684 0.000000 3.884827 2.585909 2.159889 2.494643 2.192339 1.109957 3.487322 3.903681 3.432091 3.620337 2.684526 4.863989 5.296095 4.600081 3.536480 2.564685 6.113240 5.821759 5.534505 2.952499 2.838955 2.549262 2.490651 0.000000 4.282364 4.066711 2.106281 3.777353 2.191983 1.115488 2.746702 2.996469 2.765675 5.372332 3.283392 6.517877 4.234333 3.909880 5.225256 4.196441 5.053271 4.917971 7.095105 4.544059 4.039657 3.108612 2.576729 1.784634 0.000000 5.825533 5.105116 3.628425 5.731774 2.175406 2.955745 1.111242 2.137062 3.231058 7.142664 4.974731 8.349342 2.816322 4.421534 7.345455 5.804638 4.123185 4.773255 8.555479 6.514033 6.223038 3.076246 2.404563 3.901811 2.777122 0.000000 5.687183 4.540286 3.818247 5.637726 2.168180 3.452180 1.110685 2.149057 3.337504 6.866331 4.911248 7.979033 2.727871 4.510574 7.418562 5.482176 4.073101 4.797396 7.892610 6.753549 6.809729 2.400315 2.623651 4.321444 3.816806 1.771301 0.000000 5.497608 2.490513 5.292523 3.400052 5.175873 4.969948 6.606364 7.090368 6.545734 1.124673 4.685888 2.170019 8.413966 7.482801 2.179063 2.131655 9.155347 8.738941 2.791486 2.759565 4.053011 4.516888 5.260126 4.130331 5.899429 7.345292 6.905762 0.000000 4.331791 4.021584 5.293075 2.833988 6.490398 5.643242 7.708284 7.608634 6.551374 2.191796 4.107479 1.107821 8.846646 6.971957 2.767434 2.889535 9.158753 8.307638 2.168555 4.183465 5.024040 6.019653 6.951564 4.901642 6.417807 8.478601 8.260735 3.102758 0.000000 5.852425 4.393740 6.486654 4.066744 7.143338 6.552919 8.496306 8.652286 7.777394 2.166677 5.452058 1.110061 9.937149 8.379654 2.774102 3.496082 10.410187 9.698434 2.165263 4.156394 5.269297 6.548178 7.404414 5.689262 7.393109 9.266626 8.916794 2.479241 1.763471 0.000000 6.136973 6.521223 4.632982 6.936522 4.181232 4.834204 2.683046 2.158071 3.412403 8.738127 5.768891 9.650085 1.089256 3.885432 9.262462 7.234878 2.152275 3.402190 9.489640 8.738300 8.604293 4.598271 4.831012 5.920829 4.823210 2.773351 2.587259 8.995809 9.703045 10.687500 0.000000 2.138275 5.421636 2.699034 4.119520 4.927777 4.116271 4.735296 3.440673 2.174215 6.594384 2.714507 6.878692 3.891374 1.095211 7.078101 5.263671 3.412481 2.159943 6.841947 7.297422 7.245258 5.088846 5.967476 4.773726 4.311325 5.330262 5.447343 7.381350 6.424588 7.957877 4.980576 0.000000 4.883901 3.897561 4.813495 2.849774 5.594553 4.568380 6.963240 7.153686 6.257326 2.188486 4.162059 2.778633 8.514862 6.974169 1.109184 2.836790 9.050635 8.362965 4.196025 2.164792 2.645340 5.482843 5.759680 3.558309 5.068743 7.459475 7.688010 3.107945 2.540745 3.111310 9.282111 6.605200 0.000000 6.284733 4.320198 6.130073 4.092358 6.385831 5.689012 7.872067 8.294261 7.562760 2.176123 5.512841 2.765132 9.682641 8.406559 1.112558 3.479644 10.349751 9.773586 4.194571 2.135812 3.101470 6.105408 6.347304 4.615831 6.290087 8.389610 8.438218 2.512004 3.065860 2.530903 10.350514 8.121992 1.764428 0.000000 2.451692 3.182376 3.260431 1.029979 4.896531 3.825927 5.944943 5.671733 4.520204 2.626579 2.080747 2.704420 6.894206 4.930731 3.048268 2.102466 7.167295 6.303240 3.344292 3.923637 4.376465 4.644355 5.532692 3.305641 4.524616 6.667213 6.640232 3.685098 2.156505 3.682545 7.802792 4.416782 2.552529 3.926271 0.000000 6.049501 7.755119 5.338487 7.565747 5.938310 6.105868 4.655323 3.418847 3.888387 9.742826 6.164303 10.355473 2.156716 3.407304 10.329790 8.217935 1.088014 2.159602 10.082270 10.089468 9.948869 6.257763 6.805525 7.179416 6.059736 4.875889 4.787650 10.195610 10.199174 11.453955 2.475918 4.309492 10.137063 11.434057 8.223237 0.000000 4.474165 7.316906 4.622473 6.451646 6.214452 5.832479 5.407941 3.904600 3.409688 8.856599 5.000374 9.180875 3.406371 2.152024 9.423122 7.427820 2.160762 1.089024 8.944369 9.496142 9.387955 6.441919 7.238840 6.734557 5.858745 5.838615 5.863456 9.522804 8.805685 10.280970 4.302155 2.477362 9.023888 10.492287 6.847439 2.490957 0.000000 5.462807 3.586766 6.127959 4.122852 6.520346 6.377444 7.673088 7.805513 7.123155 2.781872 5.142883 2.186490 8.940845 7.728276 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-0.00294 1.17434 0.81388 0.75722 0.37814 0.80174 0.89802 0.89003 -0.05244 0.07773 0.02033 1.17430 0.81401 0.72341 0.60134 0.84931 0.87307 0.91238 0.04982 0.02408 0.15072 1.17442 0.81421 0.78844 0.18280 0.84081 0.85099 0.81672 0.10200 0.10653 0.14563 1.17428 0.81423 0.72287 0.62566 0.91033 0.86033 0.89323 0.20187 0.06085 0.13569 1.17434 0.81402 0.75056 0.54918 0.91267 0.85258 0.87182 0.06673 0.17605 0.21626 1.17434 0.81400 0.75400 0.53946 0.92090 0.84560 0.86815 0.02308 0.17541 0.20828 1.17426 0.81416 0.72534 0.66076 0.91739 0.86792 0.89414 0.22043 0.07278 0.14411 1.17453 0.81392 0.79255 0.28858 0.92317 0.73180 0.83548 0.05993 0.13979 0.07007 1.17437 0.81412 0.75400 0.51608 0.93042 0.83975 0.85635 0.16218 0.11878 0.08928 1.17437 0.81411 0.75334 0.53079 0.91552 0.84992 0.86170 0.03735 0.19513 0.12741 1.17420 0.81434 0.72396 0.68835 0.92949 0.89169 0.90636 0.22050 0.16227 0.18673 1.17445 0.81407 0.76194 0.43665 0.77867 0.87920 0.93273 0.16616 0.01637 0.06664 1.17440 0.81421 0.75500 0.58307 0.79694 0.91223 0.93123 0.25133 0.20134 0.20098 0.50184 0.21575 0.51408 0.28639 0.50956 0.22599 0.51096 0.26453 0.51118 0.26948 0.51055 0.25963 0.50516 0.25684 0.51633 0.29946 0.51224 0.27258 0.52003 0.24367 0.50627 0.20434 0.51183 0.28462 0.50788 0.27085 0.48848 0.18917 0.52025 0.25130 0.51925 0.24990 0.51303 0.26415 0.51304 0.24695 0.51395 0.26411 0.51702 0.24132 0.51971 0.25768 0.52005 0.25182 -2.8681 -2.3713 0.5919 3.7682 -108.3920 -125.6768 -125.0963 -5.2861 -7.5804 0.6777 11.3297 -5.9551 -5.3746 -5.2861 -7.5804 0.6777 -20.4816 9.4700 -127.0852 -2.6846 40.3562 -50.5188 -8.0169 4.2878 -51.4075 5.6685 -6533.8969 -1860.7613 -883.3202 -69.2885 117.2951 -123.3535 -109.5784 133.0730 -102.8757 -1486.5609 -1294.5291 -464.5562 63.1021 79.5668 -25.5899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,12,17,18,5,15,13,7,14,6,10,8,9,16,11,4,3,2,1/CRV:1.3,3.3,5.3,6.3,9.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:43O1O1NNCCCC3C3CC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3s8;;s1s3s4;s10;s8;s9;s10;s2s4s10;s13;s14s17;s12;s15;s20;s5;s5;s6;s6;s7;s7;s10;s12;s12;s13;s14;s15;s15;s4;s17;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.064069 0.000000 2.370812 3.129239 0.000000 2.313406 2.349110 2.423549 0.000000 4.791651 3.152586 2.488467 3.981013 0.000000 3.692810 2.995239 1.494498 2.862733 1.534231 0.000000 5.236107 4.474315 2.963179 5.054374 1.538208 2.498243 0.000000 4.362765 4.787858 2.477870 4.855436 2.550093 2.814577 1.526847 0.000000 2.950930 4.263882 1.450495 3.777689 2.925303 2.488216 2.604414 1.432181 0.000000 4.605355 2.461190 4.631862 2.477494 5.250074 4.562148 6.642121 6.832998 5.994518 0.000000 1.269147 3.017773 1.387497 1.450585 3.648299 2.515464 4.320028 3.755446 2.494167 3.873377 0.000000 4.629170 3.571338 5.376040 3.044618 6.459914 5.665359 7.728578 7.667798 6.640256 1.554867 4.303315 0.000000 5.295672 6.092841 3.766613 6.145714 3.848106 4.215971 2.525115 1.415606 2.447864 8.175040 4.928767 8.923858 0.000000 2.803128 5.277679 2.515086 4.423957 4.344522 3.798193 3.892316 2.465773 1.423971 6.765476 2.981563 7.130289 2.807065 0.000000 5.291725 3.493032 5.154456 3.079161 5.647604 4.785513 7.086856 7.401947 6.599563 1.562951 4.501188 2.574536 8.795712 7.440837 0.000000 3.512765 1.261752 3.161358 1.408054 3.879608 3.201883 5.186038 5.303171 4.489541 1.540416 2.574597 2.581016 6.636894 5.334865 2.560674 0.000000 5.228814 6.842881 4.300613 6.569119 5.013963 5.104151 3.843683 2.472021 2.850376 8.758230 5.202803 9.298267 1.408518 2.449662 9.444439 7.238942 0.000000 4.134489 6.480337 3.799210 5.818718 5.201067 4.923370 4.368238 2.842945 2.459912 8.119102 4.382865 8.472715 2.428028 1.408593 8.827589 6.662926 1.412213 0.000000 4.660591 3.704352 5.578121 3.592014 6.702312 6.113162 7.832500 7.641571 6.631701 2.593412 4.516291 1.543255 8.773466 6.981679 3.969287 3.072504 9.045984 8.213044 0.000000 5.945318 3.550357 5.182745 3.674823 5.049512 4.390556 6.539369 7.139276 6.594042 2.571136 4.924361 3.935969 8.554772 7.650356 1.514529 3.039106 9.392227 8.979269 5.160945 0.000000 6.135025 4.262096 5.133093 4.065817 4.906920 4.134887 6.285238 6.940000 6.481171 3.696729 5.083144 5.009347 8.332283 7.575153 2.549594 3.799112 9.207834 8.861228 6.258727 1.356661 0.000000 4.726174 2.451876 2.697175 3.813105 1.102474 2.149359 2.202564 2.973027 3.195844 4.800962 3.610453 5.956639 4.208699 4.521367 5.464361 3.432538 5.287446 5.402557 6.011883 5.006725 5.158749 0.000000 5.719943 3.589683 3.441932 4.602840 1.105572 2.171020 2.187350 3.487241 3.972159 5.508095 4.515781 6.870373 4.689530 5.396079 5.696163 4.327634 5.942504 6.224616 7.254826 4.824182 4.560296 1.783333 0.000000 3.840490 2.504725 2.127694 2.346791 2.186864 1.095439 3.467345 3.880584 3.411845 3.662061 2.595156 4.880864 5.290782 4.618537 3.731124 2.487634 6.141130 5.849250 5.525645 3.301384 3.123167 2.524872 2.484767 0.000000 4.160715 4.063601 2.109790 3.588422 2.179465 1.110196 2.694081 2.977581 2.778079 5.381035 3.135638 6.467366 4.246712 3.979068 5.352680 4.130544 5.118086 4.996819 7.038818 4.855537 4.292846 3.075475 2.552930 1.784859 0.000000 5.881826 5.291335 3.590984 5.682264 2.175784 2.894827 1.109991 2.154824 3.238759 7.299212 4.969952 8.450743 2.877711 4.448797 7.538976 5.902071 4.195712 4.826137 8.697728 6.853564 6.385107 3.091570 2.412739 3.839784 2.662834 0.000000 6.031275 4.892498 3.855553 5.839532 2.187686 3.456511 1.106238 2.161278 3.386946 7.223403 5.147789 8.315692 2.712876 4.553513 7.785333 5.788290 4.079117 4.822808 8.279303 7.202267 7.049307 2.470319 2.635808 4.328197 3.766467 1.771495 0.000000 5.452372 2.491828 5.235431 3.356074 5.424144 5.031691 6.863639 7.214719 6.536566 1.106860 4.651409 2.173819 8.545011 7.399607 2.182122 2.105504 9.222630 8.698269 2.820680 2.782584 4.059093 4.831751 5.571462 4.152528 5.928284 7.564113 7.301943 0.000000 4.116943 4.073875 5.211892 2.834643 6.649984 5.639482 7.828553 7.615235 6.457569 2.202378 3.992844 1.111047 8.842283 6.803135 2.806770 2.909326 9.103220 8.163937 2.184652 4.245961 5.100603 6.284765 7.129944 4.905185 6.315702 8.489551 8.523796 3.100503 0.000000 5.691683 4.438517 6.420090 4.057399 7.363344 6.593284 8.696474 8.717281 7.717222 2.164491 5.370424 1.108261 9.995197 8.228394 2.756342 3.510574 10.397972 9.576767 2.182575 4.150181 5.304148 6.860765 7.669794 5.725447 7.360738 9.387135 9.269567 2.487897 1.767366 0.000000 6.339217 6.701898 4.636797 7.006364 4.174837 4.827697 2.680355 2.161615 3.435754 8.900267 5.877691 9.749081 1.097576 3.904599 9.492886 7.370029 2.172951 3.425295 9.600101 9.113708 8.848717 4.565283 4.837768 5.899300 4.809924 2.833745 2.522173 9.180742 9.738141 10.799281 0.000000 2.062558 5.334919 2.738915 4.089343 4.967032 4.164985 4.773228 3.449538 2.173898 6.464821 2.671433 6.622904 3.896715 1.089655 7.142873 5.159099 3.437316 2.172742 6.479789 7.551811 7.543410 5.071163 6.007980 4.791514 4.382105 5.337555 5.491162 7.201083 6.172818 7.707147 4.994237 0.000000 4.831784 3.976280 4.943011 2.844801 5.815079 4.704824 7.147151 7.303771 6.376996 2.206917 4.176193 2.830176 8.670568 7.096170 1.107711 2.866882 9.214901 8.499347 4.280048 2.160037 2.674861 5.777166 5.954832 3.710836 5.115581 7.530422 7.960192 3.104858 2.607932 3.119289 9.436864 6.702237 0.000000 6.206243 4.383435 6.240442 4.072576 6.701569 5.890591 8.162919 8.495899 7.680720 2.164396 5.514515 2.733536 9.886821 8.480480 1.110365 3.494019 10.520786 9.872626 4.178222 2.155670 3.224413 6.465182 6.697715 4.830419 6.449064 8.618818 8.826205 2.500420 3.054238 2.448822 10.582008 8.128885 1.779187 0.000000 2.417851 3.213674 3.240834 1.025543 4.972640 3.754681 6.008455 5.708695 4.518982 2.546139 2.044164 2.674378 6.947375 4.945241 2.971763 2.069185 7.238861 6.346812 3.412582 3.896517 4.311282 4.838421 5.560795 3.190496 4.326993 6.585164 6.828780 3.590486 2.125830 3.623508 7.860123 4.407766 2.477373 3.822009 0.000000 6.233596 7.882521 5.395800 7.654115 5.982665 6.163207 4.703605 3.460106 3.945642 9.833400 6.278407 10.347997 2.178491 3.445119 10.538279 8.313329 1.095288 2.185576 10.036034 10.473767 10.272086 6.249533 6.861921 7.213444 6.131544 4.960956 4.784622 10.277726 10.151141 11.450913 2.507342 4.346924 10.307726 11.613445 8.308875 0.000000 4.532118 7.317382 4.676419 6.479817 6.264645 5.896514 5.463856 3.938498 3.445199 8.800832 5.037739 8.993860 3.427378 2.164060 9.536576 7.404898 2.181903 1.095631 8.663727 9.807393 9.713934 6.426486 7.298402 6.768062 5.951492 5.899549 5.896169 9.428003 8.606674 10.091585 4.339858 2.490563 9.144254 10.549272 6.883816 2.527025 0.000000 5.466214 3.698021 6.054234 4.229925 6.807400 6.445584 7.981723 7.939829 7.082422 2.838025 5.168599 2.196235 9.069481 7.551551 4.281172 3.377851 9.443912 8.735280 1.105417 5.292095 6.497015 5.999736 7.277955 5.846265 7.443359 8.886063 8.304382 2.615811 3.109667 2.557742 9.810721 7.171360 4.831075 4.406167 4.243119 10.417224 9.248703 0.000000 3.797330 3.293677 4.775304 3.095294 6.064315 5.495585 7.057700 6.735134 5.701643 2.895242 3.730116 2.203640 7.801134 5.974373 4.336356 2.782340 8.009209 7.164837 1.105002 5.398161 6.360950 5.369948 6.745180 5.076880 6.438134 7.963121 7.496491 3.239158 2.550789 3.111579 8.652591 5.489463 4.532448 4.787585 3.071008 8.980701 7.601303 1.783807 0.000000 5.160590 4.787185 6.414779 4.424514 7.724169 7.070599 8.794023 8.486985 7.398482 3.547796 5.249412 2.194483 9.556096 7.579562 4.765412 4.104017 9.702971 8.771454 1.104695 6.074551 7.159721 7.046133 8.317451 6.509712 7.956589 9.665381 9.250498 3.813385 2.528098 2.510438 10.426512 6.964585 4.956734 4.823835 4.062845 10.660897 9.106204 1.788528 1.783877 0.000000 6.604481 3.545331 5.671422 4.306726 5.139924 4.799501 6.670780 7.424507 7.025516 2.858329 5.526890 4.291765 8.826278 8.161919 2.225213 3.360902 9.752906 9.445211 5.338351 1.101165 2.123523 4.958044 4.794455 3.768766 5.372491 7.033737 7.186605 2.622820 4.837189 4.424675 9.297387 8.149909 3.122349 2.607288 4.658206 10.816024 10.319203 5.238554 5.626970 6.300905 0.000000 6.908923 4.774971 5.595152 4.903063 4.903928 4.380506 6.230335 7.085721 6.839374 4.582551 5.782563 5.983985 8.443161 8.036651 3.545588 4.559499 9.436587 9.244858 7.158921 2.144490 1.095723 5.254879 4.327450 3.494797 4.428040 6.200644 6.927498 4.776122 6.148128 6.270693 8.835484 8.135118 3.767578 4.146867 5.274042 10.467554 10.159403 7.299400 7.226797 8.106801 2.467656 0.000000 5.788270 4.717224 4.998688 3.947712 5.190534 4.145067 6.441079 6.914167 6.327177 4.035506 4.858128 5.146290 8.274439 7.298220 2.820200 4.059233 9.038950 8.594578 6.457562 2.146090 1.097572 5.564114 4.979874 3.214386 4.112168 6.472530 7.322405 4.638772 4.996830 5.490494 8.865330 7.180813 2.486323 3.523405 4.028723 10.100566 9.383078 6.867634 6.502996 7.276745 3.112801 1.868097 0.000000 0.5602826 0.1792138 0.1528198 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= 246 246 246 246 246 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 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= 73660 LenC2= 12820 LenP2D= 40459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.06D-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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.240738795744 -919.137237842727 0.103500953016 -919.569858095409 -0.432620252682 -919.612720395881 -0.042862300472 -919.731010141846 -0.118289745965 -919.742899188464 -0.011889046618 -919.744410604276 -0.001511415811 -919.744576830089 -0.000166225814 -919.744592537169 -0.000015707080 -919.744502394509 0.000090142660 -919.744502488595 -0.000000094086 -919.744503074683 -0.000000586087 -919.744503240712 -0.000000166029 -919.744503292292 -0.000000051580 -919.744503296321 -0.000000004029 -919.744503296530 -0.000000000209 -919.744503296568 -0.000000000038 -919.744503296588 -0.000000000020 -919.744503297 18 9.158952100596e+02 -5.551184306996e+03 2.011080587405e+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. -1.12841528e+00 -9.32932692e-01 2.32889839e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018099449 0.058805120 0.025627126 0.028236979 -0.012491946 -0.061636812 -0.010895209 -0.001572939 -0.015189027 -0.004677370 -0.010078773 -0.002453139 -0.006345206 0.003504642 -0.011248834 -0.005219529 -0.002533944 0.005658475 -0.000312187 -0.010069617 -0.008624077 -0.002383710 -0.002981147 -0.001043235 -0.010062478 -0.001913963 0.006920290 -0.007355046 0.002258952 -0.004637808 -0.018363920 -0.048000552 -0.010420003 -0.006075070 0.000945710 0.001595756 0.003216351 0.000414030 -0.000810489 -0.002631020 0.008036126 0.011540211 -0.007633816 -0.000853342 0.006165368 -0.021731695 0.012518988 0.054557274 0.011347110 0.001257907 -0.003628337 0.003804890 0.006594722 0.004658349 0.000780170 0.008816693 -0.001657748 -0.009902509 0.014121232 -0.005081349 0.011460397 -0.021013343 0.007343726 0.003404511 -0.004926352 0.007795782 0.000618192 -0.002389684 0.001366423 0.007161746 0.004628919 0.000092122 -0.000797211 0.002394468 -0.003107374 0.000006948 0.000508657 0.000013492 0.000558737 -0.000652639 0.002192468 0.006138539 0.001853872 0.008751841 0.000657581 -0.000227881 0.001777361 0.001146818 -0.001224143 0.000028107 0.001279893 -0.003185008 -0.004184210 0.001562562 -0.003080071 -0.003179914 0.001391535 -0.001427175 -0.001309994 0.000245194 0.002721155 -0.002335046 0.003415522 -0.000819527 -0.004070924 0.005255666 0.000965532 -0.000974033 0.001947754 0.002862906 0.002695882 -0.002019718 -0.002338320 -0.004866674 0.004768256 -0.000137718 0.000535762 -0.002590308 0.004647843 0.001951967 0.000422909 -0.003563879 -0.004522609 0.002543966 -0.009101929 -0.007803147 -0.000475673 0.006726417 0.011517001 0.061636812 0.012209396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.761223976702 -919.761236910195 -0.000012933493 -919.761236863620 0.000000046574 -919.761236952619 -0.000000088999 -919.761236965125 -0.000000012506 -919.761236967235 -0.000000002109 -919.761236967544 -0.000000000310 -919.761236967556 -0.000000000012 -919.761236968 8 9.151086879516e+02 -5.507855904384e+03 1.989795041634e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749095 -18.744147 -14.051152 -14.043924 -10.037736 -10.014626 -9.946923 -9.933375 -9.926502 -9.918844 -9.916929 -9.914795 -9.912665 -9.902166 -9.899912 -9.897844 -9.897321 -9.896672 -9.890910 -9.890730 -9.889620 -0.976979 -0.954755 -0.875191 -0.846760 -0.769828 -0.756152 -0.727155 -0.711317 -0.680403 -0.668491 -0.659472 -0.627401 -0.606741 -0.581156 -0.568227 -0.559720 -0.542382 -0.524313 -0.508782 -0.495327 -0.478342 -0.449178 -0.444162 -0.432282 -0.420011 -0.417870 -0.414756 -0.400435 -0.399447 -0.388633 -0.384670 -0.380279 -0.373163 -0.368677 -0.364593 -0.360868 -0.352896 -0.343584 -0.338160 -0.331561 -0.321834 -0.316682 -0.312921 -0.311040 -0.303854 -0.297252 -0.296859 -0.292597 -0.285852 -0.255564 -0.252767 -0.237380 -0.218764 -0.211766 -0.207596 -0.190442 -0.062076 -0.035698 -0.031715 -0.029765 -0.001170 0.040566 0.084292 0.087647 0.090443 0.091749 0.092985 0.105263 0.109777 0.112726 0.115849 0.121257 0.124685 0.133589 0.139026 0.140355 0.143845 0.145267 0.156203 0.157891 0.162973 0.166322 0.167604 0.172544 0.174488 0.178511 0.179704 0.183199 0.187813 0.197857 0.201070 0.208943 0.216538 0.220450 0.225197 0.233923 0.245194 0.248500 0.250355 0.258495 0.260437 0.272161 0.278998 0.286486 0.293135 0.294709 0.298168 0.302919 0.308339 0.312454 0.320959 0.326905 0.328866 0.340655 0.347666 0.350108 0.350954 0.354055 0.364313 0.369523 0.373926 0.378976 0.383441 0.394188 0.394598 0.402207 0.407333 0.415229 0.416806 0.421406 0.432347 0.439859 0.444058 0.449231 0.460124 0.465574 0.477316 0.480522 0.487651 0.497917 0.503549 0.512397 0.524212 0.532395 0.544746 0.552333 0.564231 0.577866 0.584156 0.612313 0.619332 0.628010 0.630348 0.639833 0.660923 0.671311 0.675526 0.697887 0.728021 0.739009 0.744498 0.774368 0.786047 0.791788 0.811966 0.820331 0.846705 0.856382 0.867507 0.883168 0.906539 0.922963 0.929593 0.943597 0.945799 0.961144 0.971246 0.988616 0.996521 1.008658 1.019647 1.029467 1.036452 1.048734 1.065257 1.080050 1.084979 1.094932 1.104919 1.117459 1.127736 1.146844 1.162279 1.170181 1.181237 1.206085 1.214127 1.236893 1.262364 1.268297 1.289621 1.301518 1.354927 1.357288 1.378291 1.419765 1.450742 1.461654 1.497935 1.537626 1.712212 1.760377 22.318482 22.375767 22.431061 22.464004 22.538373 22.561531 22.579415 22.592468 22.611802 22.626478 22.641000 22.667027 22.685565 22.686180 22.693275 22.712502 22.792231 31.483967 31.528924 41.546840 41.576248 29.116506 29.117211 22.045928 22.044260 15.958718 15.957051 15.955998 15.957597 15.956914 15.957176 15.956829 15.958383 15.954974 15.956813 15.956676 15.954397 15.955497 15.955680 15.956747 15.953773 15.957232 2.308816 2.590037 2.083301 2.160279 1.529578 1.426975 1.452619 1.462274 1.620359 1.624514 1.504750 1.670276 1.600404 1.527436 1.526744 1.480048 1.371910 1.457295 1.275212 1.481750 1.358782 1.324221 1.319024 1.138009 1.152206 1.092362 1.188171 1.356022 1.364202 1.411881 1.422071 1.393103 1.421911 1.247599 1.356662 1.651625 1.569471 1.421381 1.301075 1.394680 1.296348 1.280289 1.222498 1.361887 1.127797 1.393489 1.317494 1.238295 1.454859 1.557640 2.036971 1.192623 2.220725 1.226297 2.378484 1.625250 2.072881 1.338242 1.553652 1.656141 2.041792 1.386297 1.486023 1.099325 1.399678 1.180293 1.243370 1.388695 1.252442 1.324811 1.233453 1.588053 1.412250 1.394450 1.276508 1.180916 1.402365 1.219606 1.281566 1.344088 1.384863 1.166180 1.316321 1.319821 1.319127 1.160413 1.297849 1.258781 1.393064 1.566806 1.545282 1.606550 1.264406 1.062465 1.482724 1.473346 1.245918 1.326505 1.315668 1.498756 1.374106 1.320558 1.546261 1.347602 1.710511 1.915380 1.467325 1.783491 1.515207 1.401664 1.651198 1.908162 1.391151 1.830424 1.858018 1.869799 1.930102 1.740698 1.785411 1.768791 2.015810 1.744169 1.700043 1.622107 2.203697 2.133663 1.804921 1.686984 1.817919 1.925440 2.070874 2.208528 2.216534 1.983482 2.222433 2.036278 2.321407 2.737204 2.204575 2.339839 2.434975 2.211896 2.013972 1.958352 1.762705 1.908871 2.412923 2.659284 1.987133 1.928561 2.143737 2.924629 2.492226 2.466276 2.172017 2.202669 2.046464 2.414757 2.633116 2.447856 2.288346 2.378814 2.328861 2.525852 2.543156 2.447954 2.934129 2.784672 2.718455 2.805188 3.035521 2.975316 2.924279 2.981195 2.902134 2.806872 2.945362 3.034985 3.000997 2.805065 2.990136 2.907759 2.857868 2.820111 2.745298 2.823452 2.902102 2.674319 2.682490 2.591748 2.708969 2.684624 2.695128 2.672306 2.652912 2.685219 2.892745 2.818808 2.690788 2.773659 3.141102 2.922921 2.937367 2.845494 2.908188 3.010762 3.050266 3.094892 3.183202 4.025235 5.066754 5.202029 57.409448 57.403691 57.393735 57.398780 57.413463 57.408424 57.411004 57.404450 57.407284 57.400046 57.387310 57.374218 57.396265 57.394153 57.392992 57.387901 57.382803 80.075146 80.071010 105.845070 105.842091 9.151086879516D+02 PT6124.200S Sun Dec 3 01:04:20 2017 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.226392 -0.190143 -0.212882 -0.453487 -0.414301 -0.441616 -0.533119 0.347451 0.241013 -0.172436 0.177457 -0.399344 -0.384196 -0.323217 -0.491301 0.170179 -0.255324 -0.259623 -0.697885 -0.026882 -0.620731 0.282410 0.199531 0.264444 0.224510 0.219347 0.229823 0.238003 0.184210 0.215172 0.236297 0.289389 0.203555 0.221263 0.322349 0.228447 0.230849 0.222822 0.240008 0.221944 0.241656 0.222613 0.228135 0.00000 -10.01463 -9.94692 -9.93337 -9.92650 -9.91884 -9.91693 -9.91480 -9.91267 -9.90217 -9.89991 -9.89784 -9.89732 -9.89667 -9.89091 -9.89073 -9.88962 -0.97698 -0.95475 -0.87519 -0.84676 -0.76983 -0.75615 -0.72715 -0.71132 -0.68040 -0.66849 -0.65947 -0.62740 -0.60674 -0.58116 -0.56823 -0.55972 -0.54238 -0.52431 -0.50878 -0.49533 -0.47834 -0.44918 -0.44416 -0.43228 -0.42001 -0.41787 -0.41476 -0.40043 -0.39945 -0.38863 -0.38467 -0.38028 -0.37316 -0.36868 -0.36459 -0.36087 -0.35290 -0.34358 -0.33816 -0.33156 -0.32183 -0.31668 -0.31292 -0.31104 -0.30385 -0.29725 -0.29686 -0.29260 -0.28585 -0.25556 -0.25277 -0.23738 -0.21876 -0.21177 -0.20760 -0.19044 -0.06208 -0.03570 -0.03172 -0.02976 -0.00117 0.04057 0.08429 0.08765 0.09044 0.09175 0.09299 0.10526 0.10978 0.11273 0.11585 0.12126 0.12469 0.13359 0.13903 0.14036 0.14385 0.14527 0.15620 0.15789 0.16297 0.16632 0.16760 0.17254 0.17449 0.17851 0.17970 0.18320 0.18781 0.19786 0.20107 0.20894 0.21654 0.22045 0.22520 0.23392 0.24519 0.24850 0.25035 0.25849 0.26044 0.27216 0.27900 0.28649 0.29313 0.29471 0.29817 0.30292 0.30834 0.31245 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85919 0.97142 0.86416 1.30129 1.04307 1.03731 0.43144 0.28023 0.34794 1.13250 0.85916 0.97235 0.86727 1.28817 1.01292 1.08043 0.38500 0.37207 0.25078 1.15917 0.83106 0.81917 0.72480 0.97065 0.97581 1.13546 0.10369 0.10209 0.36991 1.15923 0.83101 0.82748 0.75203 0.95205 1.15100 0.99878 0.15234 0.45978 0.15518 1.17424 0.81423 0.72161 0.63159 0.86925 0.93924 0.86853 0.06854 0.23347 0.09512 1.17432 0.81417 0.73366 0.66111 0.97107 0.75480 0.90897 0.21693 0.07056 0.11663 1.17424 0.81418 0.72206 0.64845 0.88154 0.88854 0.91068 0.11889 0.15387 0.21424 1.17437 0.81394 0.75248 0.39903 0.91239 0.85356 0.82192 -0.12712 0.02359 0.05219 1.17437 0.81392 0.75700 0.38778 0.79388 0.90560 0.87298 -0.05433 0.03407 0.07657 1.17433 0.81401 0.72383 0.60869 0.84283 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0.51240 0.25524 0.51130 0.24453 0.51498 0.29958 0.51287 0.27423 0.51667 0.25433 0.50560 0.18660 0.51249 0.28799 0.50869 0.27604 0.49113 0.18386 0.51633 0.25717 0.51605 0.25692 0.50974 0.27202 0.51011 0.25166 0.51050 0.27056 0.51415 0.25935 0.51257 0.26773 0.51251 0.26957 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.268556 -0.220650 -0.191798 -0.438883 -0.415828 -0.422223 -0.526682 0.323637 0.238162 -0.182397 0.190250 -0.389399 -0.379809 -0.326920 -0.478429 0.161073 -0.256276 -0.250127 -0.682519 -0.023248 -0.596837 0.275177 0.201057 0.268887 0.229214 0.218623 0.232367 0.244169 0.185437 0.212898 0.228999 0.307799 0.199512 0.215276 0.325013 0.226500 0.227028 0.218237 0.238225 0.218937 0.226495 0.219696 0.217913 0.00000 -9.81905500e-01 -9.70249310e-01 1.99245980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4958 -2.4661 0.5064 3.5450 -107.3658 -123.7383 -128.6762 -5.6672 -7.6836 0.2774 12.5610 -3.8115 -8.7494 -5.6672 -7.6836 0.2774 -15.6756 13.5240 -131.9313 4.2453 40.8712 -52.9606 -9.0078 0.2184 -52.6094 4.3298 -6711.5702 -1960.0048 -879.5293 -141.8844 171.6639 -161.6828 -115.7266 186.0521 -143.6642 -1522.1061 -1349.5425 -492.1308 66.9848 113.1572 -55.9444 0 -919.761237 9.543E-9 2.067E-5 9.33878,-2.8337857,-6.5049943,-4.2134612,-5.7125816,0.2062497 C01 [X(C17H22N2O2)] -0.9819055 -0.9702493 0.199246 @ 0.000017486 0.000020237 0.000018492 0.000023837 -0.000002709 -0.000028591 -0.000025852 0.000050752 0.000012926 -0.000080636 -0.000008969 0.000087503 -0.000002763 -0.000022090 -0.000025166 -0.000014522 -0.000046083 0.000030922 -0.000007659 0.000018918 0.000006516 -0.000003125 -0.000018145 -0.000022763 -0.000008223 0.000003178 0.000014540 -0.000001710 0.000050645 -0.000015577 0.000092243 -0.000019171 -0.000038556 -0.000012860 -0.000015880 -0.000002205 -0.000008058 -0.000035404 -0.000020083 -0.000021435 0.000008410 0.000003061 0.000005275 0.000002834 -0.000016415 -0.000017355 -0.000044402 -0.000037655 0.000007463 0.000018288 0.000009646 0.000027048 0.000007180 -0.000018025 -0.000006640 -0.000014561 0.000008330 0.000002495 -0.000005499 -0.000010357 0.000000440 -0.000002216 0.000029467 -0.000013135 0.000003356 0.000018979 -0.000000726 0.000002110 0.000004982 -0.000010481 0.000010405 -0.000024503 -0.000004380 0.000015701 0.000000127 0.000006953 -0.000006927 -0.000002982 -0.000006644 -0.000012966 -0.000003222 0.000006371 -0.000004552 0.000018190 -0.000005724 0.000009557 0.000002652 0.000004834 0.000011237 0.000006797 -0.000000147 0.000000345 -0.000006674 -0.000005376 0.000002252 -0.000009984 -0.000000631 0.000005978 0.000011186 -0.000007928 -0.000001025 0.000020070 0.000032326 -0.000002430 -0.000017982 0.000007275 0.000002843 -0.000010549 0.000006127 0.000000419 -0.000002368 -0.000003131 0.000001873 -0.000004622 0.000010099 0.000005695 -0.000002468 0.000004413 0.000015749 -0.000004786 0.000002767 0.000010635 0.000006289 0.000003352 -0.000015629 0.000004357 0.000008341 0.000000061 0.000010503 264.1940999999998 AuxInfo=1/0/N:21,19,20,12,17,18,5,15,13,7,14,6,10,8,9,16,11,4,3,2,1/CRV:1.3,3.3,5.3,6.3,9.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:43O1O1NNCCCC3C3CC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3s8;;s1s3s4;s10;s8;s9;s10;s2s4s10;s13;s14s17;s12;s15;s20;s5;s5;s6;s6;s7;s7;s10;s12;s12;s13;s14;s15;s15;s4;s17;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000223920 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,19,20,12,17,18,5,15,13,7,14,6,10,8,9,16,11,4,3,2,1/CRV:1.3,3.3,5.3,6.3,9.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:43O1O1NNCCCC3C3CC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3s8;;s1s3s4;s10;s8;s9;s10;s2s4s10;s13;s14s17;s12;s15;s20;s5;s5;s6;s6;s7;s7;s10;s12;s12;s13;s14;s15;s15;s4;s17;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9778.inp" -scrdir="/scratch/" chk=000223920-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 000223920 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000047 0.082218 0.026370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.1909261386 254 592 254 77 77 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 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,12,17,18,5,15,13,7,14,6,10,8,9,16,11,4,3,2,1/CRV:1.3,3.3,5.3,6.3,9.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:43O1O1NNCCCC3C3CC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3s8;;s1s3s4;s10;s8;s9;s10;s2s4s10;s13;s14s17;s12;s15;s20;s5;s5;s6;s6;s7;s7;s10;s12;s12;s13;s14;s15;s15;s4;s17;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.064069 0.000000 2.370812 3.129239 0.000000 2.313406 2.349110 2.423549 0.000000 4.791651 3.152586 2.488467 3.981013 0.000000 3.692810 2.995239 1.494498 2.862733 1.534231 0.000000 5.236106 4.474315 2.963179 5.054374 1.538209 2.498243 0.000000 4.362764 4.787858 2.477869 4.855435 2.550093 2.814576 1.526846 0.000000 2.950930 4.263882 1.450495 3.777689 2.925304 2.488216 2.604414 1.432181 0.000000 4.605354 2.461190 4.631862 2.477493 5.250073 4.562148 6.642121 6.832997 5.994518 0.000000 1.269147 3.017773 1.387497 1.450585 3.648299 2.515465 4.320028 3.755445 2.494167 3.873377 0.000000 4.629170 3.571338 5.376041 3.044618 6.459914 5.665360 7.728579 7.667798 6.640257 1.554868 4.303315 0.000000 5.295671 6.092841 3.766613 6.145713 3.848106 4.215971 2.525114 1.415606 2.447864 8.175039 4.928767 8.923858 0.000000 2.803127 5.277679 2.515086 4.423957 4.344523 3.798193 3.892316 2.465774 1.423971 6.765476 2.981563 7.130290 2.807065 0.000000 5.291725 3.493031 5.154456 3.079161 5.647604 4.785513 7.086857 7.401946 6.599563 1.562952 4.501188 2.574536 8.795712 7.440837 0.000000 3.512765 1.261752 3.161358 1.408054 3.879608 3.201883 5.186038 5.303171 4.489541 1.540416 2.574597 2.581017 6.636893 5.334866 2.560674 0.000000 5.228814 6.842881 4.300613 6.569119 5.013963 5.104152 3.843682 2.472021 2.850377 8.758230 5.202803 9.298268 1.408519 2.449663 9.444439 7.238943 0.000000 4.134489 6.480337 3.799210 5.818718 5.201068 4.923370 4.368238 2.842945 2.459911 8.119101 4.382865 8.472715 2.428029 1.408593 8.827589 6.662926 1.412214 0.000000 4.660591 3.704352 5.578121 3.592014 6.702313 6.113162 7.832500 7.641570 6.631702 2.593412 4.516290 1.543254 8.773466 6.981679 3.969286 3.072504 9.045985 8.213044 0.000000 5.945318 3.550357 5.182745 3.674823 5.049513 4.390557 6.539371 7.139276 6.594043 2.571136 4.924362 3.935969 8.554772 7.650356 1.514528 3.039106 9.392227 8.979270 5.160945 0.000000 6.135025 4.262096 5.133093 4.065817 4.906919 4.134887 6.285239 6.939999 6.481171 3.696730 5.083144 5.009348 8.332283 7.575153 2.549595 3.799113 9.207834 8.861228 6.258728 1.356662 0.000000 4.726174 2.451876 2.697175 3.813105 1.102475 2.149359 2.202564 2.973027 3.195845 4.800962 3.610453 5.956640 4.208698 4.521367 5.464361 3.432538 5.287447 5.402557 6.011883 5.006725 5.158749 0.000000 5.719942 3.589683 3.441932 4.602840 1.105572 2.171020 2.187351 3.487242 3.972159 5.508095 4.515781 6.870374 4.689530 5.396080 5.696163 4.327634 5.942505 6.224616 7.254827 4.824182 4.560296 1.783333 0.000000 3.840489 2.504725 2.127694 2.346791 2.186863 1.095439 3.467346 3.880584 3.411845 3.662061 2.595157 4.880864 5.290781 4.618537 3.731124 2.487634 6.141130 5.849250 5.525645 3.301385 3.123168 2.524872 2.484767 0.000000 4.160714 4.063601 2.109789 3.588422 2.179465 1.110196 2.694081 2.977581 2.778079 5.381034 3.135638 6.467367 4.246712 3.979068 5.352680 4.130544 5.118086 4.996819 7.038818 4.855537 4.292846 3.075475 2.552930 1.784859 0.000000 5.881825 5.291335 3.590984 5.682264 2.175784 2.894827 1.109992 2.154824 3.238759 7.299211 4.969952 8.450743 2.877710 4.448798 7.538975 5.902071 4.195713 4.826138 8.697728 6.853564 6.385106 3.091570 2.412739 3.839784 2.662834 0.000000 6.031275 4.892498 3.855552 5.839531 2.187686 3.456511 1.106237 2.161278 3.386946 7.223402 5.147789 8.315693 2.712876 4.553513 7.785333 5.788290 4.079117 4.822808 8.279303 7.202267 7.049307 2.470319 2.635808 4.328196 3.766467 1.771495 0.000000 5.452372 2.491827 5.235431 3.356074 5.424143 5.031691 6.863639 7.214718 6.536566 1.106860 4.651408 2.173819 8.545010 7.399606 2.182121 2.105504 9.222630 8.698269 2.820681 2.782584 4.059093 4.831751 5.571461 4.152528 5.928284 7.564112 7.301942 0.000000 4.116944 4.073875 5.211892 2.834643 6.649984 5.639482 7.828554 7.615235 6.457569 2.202378 3.992844 1.111047 8.842283 6.803136 2.806770 2.909326 9.103221 8.163937 2.184653 4.245961 5.100603 6.284765 7.129944 4.905186 6.315702 8.489551 8.523796 3.100503 0.000000 5.691684 4.438517 6.420090 4.057399 7.363344 6.593284 8.696474 8.717280 7.717223 2.164491 5.370424 1.108260 9.995196 8.228394 2.756342 3.510574 10.397973 9.576767 2.182574 4.150181 5.304149 6.860765 7.669794 5.725448 7.360738 9.387134 9.269567 2.487898 1.767366 0.000000 6.339216 6.701897 4.636796 7.006363 4.174837 4.827696 2.680354 2.161615 3.435754 8.900266 5.877691 9.749082 1.097576 3.904599 9.492885 7.370028 2.172951 3.425295 9.600101 9.113708 8.848717 4.565283 4.837768 5.899299 4.809923 2.833745 2.522173 9.180741 9.738141 10.799281 0.000000 2.062559 5.334920 2.738915 4.089344 4.967033 4.164985 4.773228 3.449538 2.173898 6.464821 2.671434 6.622905 3.896715 1.089655 7.142873 5.159100 3.437316 2.172742 6.479789 7.551811 7.543411 5.071164 6.007980 4.791514 4.382105 5.337556 5.491162 7.201083 6.172819 7.707147 4.994237 0.000000 4.831784 3.976279 4.943011 2.844801 5.815079 4.704824 7.147151 7.303770 6.376995 2.206918 4.176193 2.830176 8.670567 7.096170 1.107711 2.866882 9.214901 8.499347 4.280048 2.160037 2.674862 5.777166 5.954832 3.710836 5.115581 7.530421 7.960192 3.104858 2.607931 3.119290 9.436863 6.702237 0.000000 6.206242 4.383435 6.240442 4.072575 6.701568 5.890591 8.162919 8.495898 7.680720 2.164396 5.514515 2.733536 9.886821 8.480480 1.110364 3.494019 10.520786 9.872625 4.178222 2.155669 3.224413 6.465181 6.697715 4.830419 6.449063 8.618817 8.826204 2.500420 3.054238 2.448822 10.582008 8.128885 1.779187 0.000000 2.417852 3.213674 3.240834 1.025544 4.972640 3.754681 6.008455 5.708695 4.518983 2.546138 2.044164 2.674378 6.947375 4.945242 2.971763 2.069185 7.238862 6.346812 3.412582 3.896516 4.311282 4.838422 5.560795 3.190496 4.326993 6.585164 6.828781 3.590486 2.125830 3.623507 7.860123 4.407767 2.477372 3.822008 0.000000 6.233595 7.882521 5.395800 7.654114 5.982665 6.163207 4.703604 3.460107 3.945642 9.833400 6.278407 10.347997 2.178492 3.445119 10.538279 8.313329 1.095287 2.185576 10.036034 10.473768 10.272086 6.249533 6.861922 7.213444 6.131544 4.960956 4.784623 10.277725 10.151141 11.450912 2.507343 4.346923 10.307725 11.613445 8.308875 0.000000 4.532118 7.317382 4.676420 6.479817 6.264645 5.896514 5.463856 3.938499 3.445199 8.800832 5.037739 8.993861 3.427379 2.164060 9.536577 7.404898 2.181904 1.095632 8.663727 9.807393 9.713935 6.426487 7.298403 6.768063 5.951492 5.899549 5.896169 9.428003 8.606675 10.091585 4.339858 2.490563 9.144254 10.549272 6.883816 2.527025 0.000000 5.466214 3.698021 6.054234 4.229925 6.807399 6.445584 7.981723 7.939828 7.082422 2.838025 5.168598 2.196235 9.069480 7.551551 4.281172 3.377851 9.443912 8.735280 1.105417 5.292095 6.497015 5.999736 7.277955 5.846265 7.443358 8.886063 8.304382 2.615811 3.109667 2.557742 9.810720 7.171360 4.831075 4.406167 4.243119 10.417223 9.248703 0.000000 3.797330 3.293677 4.775304 3.095294 6.064316 5.495585 7.057700 6.735134 5.701643 2.895242 3.730115 2.203640 7.801133 5.974373 4.336356 2.782340 8.009209 7.164836 1.105003 5.398162 6.360951 5.369948 6.745180 5.076880 6.438134 7.963121 7.496490 3.239159 2.550791 3.111579 8.652590 5.489463 4.532448 4.787586 3.071008 8.980700 7.601303 1.783807 0.000000 5.160590 4.787185 6.414780 4.424514 7.724170 7.070600 8.794024 8.486985 7.398483 3.547796 5.249412 2.194484 9.556097 7.579563 4.765412 4.104017 9.702972 8.771454 1.104696 6.074552 7.159722 7.046133 8.317451 6.509713 7.956589 9.665381 9.250498 3.813386 2.528098 2.510438 10.426512 6.964586 4.956734 4.823835 4.062846 10.660897 9.106205 1.788528 1.783878 0.000000 6.604480 3.545330 5.671422 4.306725 5.139923 4.799501 6.670780 7.424506 7.025516 2.858329 5.526889 4.291766 8.826278 8.161918 2.225213 3.360902 9.752906 9.445211 5.338351 1.101166 2.123524 4.958043 4.794455 3.768766 5.372491 7.033736 7.186604 2.622820 4.837189 4.424674 9.297386 8.149909 3.122349 2.607287 4.658206 10.816023 10.319203 5.238553 5.626970 6.300905 0.000000 6.908922 4.774971 5.595152 4.903063 4.903928 4.380506 6.230336 7.085720 6.839374 4.582552 5.782564 5.983986 8.443161 8.036651 3.545588 4.559499 9.436588 9.244858 7.158921 2.144491 1.095723 5.254879 4.327450 3.494797 4.428040 6.200644 6.927498 4.776122 6.148128 6.270693 8.835483 8.135119 3.767578 4.146867 5.274042 10.467554 10.159403 7.299400 7.226798 8.106801 2.467657 0.000000 5.788270 4.717224 4.998688 3.947712 5.190534 4.145067 6.441079 6.914167 6.327177 4.035507 4.858129 5.146290 8.274439 7.298221 2.820200 4.059233 9.038950 8.594578 6.457562 2.146090 1.097572 5.564113 4.979874 3.214386 4.112168 6.472530 7.322405 4.638772 4.996829 5.490494 8.865329 7.180813 2.486324 3.523405 4.028722 10.100566 9.383078 6.867634 6.502997 7.276746 3.112801 1.868096 0.000000 C17H22N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,19,20,12,17,18,5,15,13,7,14,6,10,8,9,16,11,4,3,2,1/CRV:1.3,3.3,5.3,6.3,9.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:43O1O1NNCCCC3C3CC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s3s8;;s1s3s4;s10;s8;s9;s10;s2s4s10;s13;s14s17;s12;s15;s20;s5;s5;s6;s6;s7;s7;s10;s12;s12;s13;s14;s15;s15;s4;s17;s18;s19;s19;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5602826 0.1792138 0.1528198 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= 73660 LenC2= 12820 LenP2D= 40459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.06D-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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -919.264510020853 -919.073714956901 0.190795063952 -919.570907277441 -0.497192320539 -919.643502794659 -0.072595517218 -919.744296168580 -0.100793373921 -919.759112403881 -0.014816235301 -919.761094184344 -0.001981780463 -919.761268552221 -0.000174367878 -919.761306348274 -0.000037796052 -919.761190281505 0.000116066768 -919.761190195150 0.000000086356 -919.761190687901 -0.000000492751 -919.761190752274 -0.000000064374 -919.761190811967 -0.000000059693 -919.761190816929 -0.000000004962 -919.761190817052 -0.000000000123 -919.761190817099 -0.000000000047 -919.761190817068 0.000000000031 -919.761190817 18 9.151088509426e+02 -5.507856131156e+03 1.989795163257e+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=532713489. 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= 1.36D-14 1.00D-09 XBig12= 3.97D+02 1.02D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.39D+02 2.09D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.98D-01 6.32D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.62D-04 8.03D-04. 74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.92D-08 2.03D-05. 6 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.65D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 9.55D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.703 2.481 202.855 2.407 15.239 145.482 408.916 16.769 380.969 9.558 65.236 288.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4318.600S Sun Dec 3 01:22:41 2017 -18.74908 -18.74415 -14.05114 -14.04391 -10.03774 -10.01462 -9.94692 -9.93337 -9.92650 -9.91884 -9.91694 -9.91479 -9.91266 -9.90218 -9.89991 -9.89784 -9.89732 -9.89668 -9.89091 -9.89073 -9.88962 -0.97698 -0.95475 -0.87519 -0.84676 -0.76982 -0.75615 -0.72715 -0.71132 -0.68040 -0.66849 -0.65947 -0.62740 -0.60674 -0.58115 -0.56823 -0.55972 -0.54238 -0.52431 -0.50879 -0.49533 -0.47834 -0.44918 -0.44416 -0.43228 -0.42001 -0.41787 -0.41475 -0.40044 -0.39944 -0.38863 -0.38467 -0.38028 -0.37316 -0.36868 -0.36459 -0.36087 -0.35289 -0.34359 -0.33816 -0.33156 -0.32184 -0.31668 -0.31292 -0.31104 -0.30386 -0.29725 -0.29686 -0.29260 -0.28585 -0.25556 -0.25276 -0.23739 -0.21876 -0.21176 -0.20759 -0.19044 -0.06207 -0.03571 -0.03171 -0.02976 -0.00117 0.04057 0.08428 0.08765 0.09045 0.09176 0.09298 0.10526 0.10979 0.11272 0.11585 0.12126 0.12469 0.13359 0.13902 0.14035 0.14385 0.14527 0.15621 0.15789 0.16297 0.16632 0.16760 0.17255 0.17448 0.17852 0.17971 0.18319 0.18782 0.19787 0.20107 0.20894 0.21654 0.22044 0.22521 0.23392 0.24520 0.24850 0.25033 0.25851 0.26045 0.27215 0.27898 0.28647 0.29315 0.29472 0.29818 0.30293 0.30828 0.31243 0.32095 0.32690 0.32885 0.34067 0.34766 0.35011 0.35094 0.35406 0.36432 0.36955 0.37392 0.37899 0.38344 0.39421 0.39461 0.40220 0.40731 0.41520 0.41679 0.42134 0.43236 0.43981 0.44407 0.44925 0.46013 0.46558 0.47732 0.48052 0.48768 0.49793 0.50355 0.51240 0.52424 0.53239 0.54480 0.55232 0.56425 0.57788 0.58416 0.61232 0.61934 0.62801 0.63036 0.63985 0.66092 0.67131 0.67552 0.69792 0.72804 0.73903 0.74454 0.77437 0.78601 0.79178 0.81194 0.82035 0.84671 0.85639 0.86751 0.88317 0.90654 0.92297 0.92960 0.94359 0.94580 0.96115 0.97125 0.98862 0.99651 1.00866 1.01966 1.02946 1.03646 1.04872 1.06525 1.08005 1.08498 1.09492 1.10492 1.11744 1.12773 1.14684 1.16228 1.17018 1.18123 1.20608 1.21415 1.23691 1.26237 1.26830 1.28962 1.30151 1.35494 1.35729 1.37829 1.41975 1.45074 1.46167 1.49794 1.53760 1.71219 1.76039 22.31848 22.37576 22.43106 22.46400 22.53838 22.56153 22.57942 22.59247 22.61180 22.62648 22.64100 22.66703 22.68555 22.68618 22.69328 22.71251 22.79223 31.48398 31.52894 41.54684 41.57626 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.268555 -0.220702 -0.191725 -0.438971 -0.415931 -0.422050 -0.526775 0.323847 0.238098 -0.181975 0.190352 -0.389600 -0.379802 -0.327096 -0.478618 0.161051 -0.256249 -0.250095 -0.682461 -0.023322 -0.596900 0.275202 0.201077 0.268805 0.229185 0.218652 0.232365 0.244080 0.185469 0.212903 0.229034 0.307801 0.199534 0.215276 0.324979 0.226473 0.227018 0.218228 0.238217 0.218924 0.226584 0.219715 0.217959 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 21 O O N N C C C C C C C C C C C C C C C C C -0.268555 -0.220702 -0.191725 -0.113992 0.060348 0.075939 -0.075758 0.323847 0.238098 0.062105 0.190352 0.008772 -0.150768 -0.019294 -0.063808 0.161051 -0.029776 -0.023076 -0.007092 0.203262 -0.159227 0.00000 -1.03191697e+00 8.71369611e-01 -3.48760313e-01 2.60702893e+02 2.48076879e+00 2.02854533e+02 2.40692284e+00 1.52389367e+01 1.45481543e+02 -8.3110 -2.5792 -0.0006 -0.0005 0.0005 6.5562 20.8888 26.9053 40.7662 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 20.0193 26.7988 40.7470 63.1008 69.2223 86.2039 92.5106 108.2208 123.8851 148.8545 152.6129 171.6704 184.3721 199.4582 229.7696 238.6599 304.8979 334.4620 350.2578 358.7939 366.2686 388.2388 422.2822 439.3424 449.1568 464.4118 492.1908 523.3151 538.9566 561.2490 592.2870 625.6460 629.2868 663.4261 676.3988 702.0887 721.0057 744.4972 767.8645 781.2275 797.0778 856.2623 870.1674 886.4631 888.6416 900.9981 916.0680 922.3359 949.2551 960.6063 961.8281 983.4289 995.2570 1006.5764 1026.0862 1038.8984 1046.0557 1047.2866 1071.4783 1083.2940 1089.7611 1114.5686 1122.2813 1135.4539 1171.1643 1178.5014 1189.7776 1195.6236 1214.7117 1224.5083 1229.4991 1252.6056 1256.4377 1259.1241 1287.9008 1293.1982 1312.5579 1324.1523 1333.2697 1336.0115 1343.3916 1353.9646 1367.7378 1379.3477 1399.9282 1427.1473 1435.0200 1441.4162 1451.4396 1455.0331 1474.1106 1474.8761 1478.2104 1482.4330 1488.6012 1493.8088 1585.8289 1605.1002 1618.0335 1631.4365 1658.2012 2957.6898 2961.5839 2961.9997 2971.0323 2983.5649 3007.8804 3016.1687 3016.9793 3029.3041 3035.1791 3079.9783 3081.1829 3082.7496 3091.2669 3093.6420 3113.7850 3134.8065 3151.2026 3158.5422 3195.0798 3203.5376 3498.5070 4.3677 4.6674 5.7956 3.2070 3.6690 2.9092 2.9920 6.6303 3.4535 2.3355 2.6675 1.8751 2.8541 5.2121 1.9249 2.6443 3.3528 3.2346 3.1015 3.7134 3.2088 3.0720 4.9733 2.5102 2.9744 3.4176 3.4718 3.6593 4.3251 3.6425 3.0450 2.2899 1.8139 2.4796 2.8069 3.5771 2.9603 3.8768 1.4772 2.1755 1.7453 1.4662 2.4912 1.9605 1.7059 2.0515 1.7948 2.6474 1.3538 1.5032 2.0329 2.3192 1.3047 1.1812 3.2028 1.7468 2.1858 2.1338 1.7400 1.9421 2.4450 2.1663 2.6574 2.2145 1.2482 1.3709 1.7048 1.5814 1.9263 1.7340 2.0999 1.3861 1.4561 1.2248 1.5112 1.2280 1.2845 1.3601 1.6406 1.6247 1.5805 1.5911 1.6519 6.5328 1.2051 1.1843 1.9072 2.2141 1.1207 1.1615 1.0909 1.0468 1.0548 1.6444 1.1133 1.2895 6.6105 5.4728 7.5075 5.5279 4.7136 1.0623 1.0622 1.0653 1.0726 1.0362 1.0893 1.0665 1.0973 1.0924 1.0941 1.0994 1.0673 1.0997 1.1006 1.0875 1.0877 1.0895 1.0902 1.0988 1.1143 1.0937 1.0753 0.0010 0.0020 0.0057 0.0075 0.0104 0.0127 0.0151 0.0458 0.0312 0.0305 0.0366 0.0326 0.0572 0.1222 0.0599 0.0887 0.1836 0.2132 0.2242 0.2816 0.2536 0.2728 0.5225 0.2855 0.3535 0.4343 0.4955 0.5904 0.7402 0.6760 0.6294 0.5281 0.4232 0.6430 0.7566 1.0389 0.9067 1.2660 0.5132 0.7823 0.6533 0.6334 1.1114 0.9077 0.7937 0.9812 0.8874 1.3269 0.7187 0.8173 1.1081 1.3215 0.7614 0.7051 1.9868 1.1108 1.4092 1.3789 1.1770 1.3428 1.7107 1.5856 1.9720 1.6821 1.0087 1.1218 1.4219 1.3320 1.6747 1.5319 1.8702 1.2813 1.3543 1.1441 1.4768 1.2100 1.3039 1.4051 1.7182 1.7086 1.6806 1.7186 1.8207 7.3232 1.3915 1.4212 2.3140 2.7104 1.3910 1.4488 1.3967 1.3417 1.3580 2.1292 1.4535 1.6954 9.7948 8.3074 11.5804 8.6686 7.6363 5.4752 5.4891 5.5067 5.5783 5.4343 5.8066 5.7165 5.8847 5.9065 5.9387 6.1446 5.9700 6.1576 6.1965 6.1321 6.2133 6.3083 6.3782 6.4586 6.7023 6.6130 7.7542 0.6930 0.4818 2.3387 0.1376 0.1116 0.5932 1.8193 9.0959 0.9994 0.1161 0.3304 1.1558 2.4699 5.0699 1.5993 3.6100 2.8315 0.4097 0.8654 1.6263 2.2304 3.6447 5.5842 1.2494 8.5990 2.3595 0.7811 3.7464 3.5892 3.7070 1.2980 34.9731 33.5401 9.0385 22.7676 4.7947 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