Gaussian 09 GINC-KIMIK2077 CBGUSER 000209609 EM64L-G09RevD.01 12-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 274.2087999999998 0 1 AuxInfo=1/0/N:8,9,22,20,21,18,19,14,15,16,17,11,5,7,6,13,10,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3/rA:47OONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s6;s6;;s10;s1;s11;s10;s10;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24448.inp" -scrdir="/scratch/" chk=000209609.chk nprocshared=4 mem=3GB #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 000209609 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 16 16 14 12 12 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 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 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 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 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 7 12 4 38 5 6 27 5 7 23 24 25 8 9 26 28 29 30 31 32 33 34 35 11 14 15 13 36 37 16 17 18 19 16 39 17 40 41 42 20 43 21 44 22 45 22 46 47 1.4464 1.3854 1.4398 0.9884 1.4914 1.4972 1.0247 1.5439 1.537 1.1157 1.1123 1.1114 1.5373 1.5343 1.1227 1.1074 1.1051 1.0946 1.096 1.0951 1.098 1.095 1.095 1.5053 1.4003 1.4082 1.5068 1.1119 1.1124 1.3974 1.4093 1.4043 1.4025 1.3983 1.0896 1.39 1.0903 1.0923 1.0869 1.3961 1.089 1.3983 1.0875 1.3995 1.0886 1.3976 1.0886 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 7 4 5 5 6 2 2 2 5 5 7 3 3 3 4 4 24 3 3 3 8 8 9 1 1 1 4 4 28 6 6 6 30 30 31 6 6 6 33 33 34 11 11 14 10 10 10 13 13 36 1 1 16 11 11 18 10 10 16 10 10 17 12 12 14 12 12 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 38 6 27 27 5 7 23 7 23 23 4 24 25 24 25 25 8 9 26 9 26 26 4 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 13 36 37 36 37 37 16 17 17 18 19 19 16 39 39 17 40 40 14 41 41 15 42 42 20 43 43 21 44 44 22 45 45 22 46 46 21 47 47 118.7519 109.531 114.2028 109.6798 110.3516 110.2843 103.6577 107.7774 112.74 111.2474 110.7679 108.1997 108.6964 113.8622 109.3076 109.7735 106.9282 113.3552 107.4397 107.5222 110.6923 108.7847 108.9209 110.2839 110.7543 100.811 111.1145 113.8495 109.6048 112.1652 110.9521 111.7807 106.9441 107.7019 107.0211 110.9413 112.3449 110.9917 107.166 107.6383 107.5371 120.6061 119.7797 119.6126 112.4378 108.9455 110.8773 110.9489 108.6833 104.6763 125.5766 112.4674 121.9533 120.1078 120.3077 119.5778 120.8463 120.1678 118.9858 120.6404 119.5555 119.8033 118.4027 121.453 120.139 118.5419 119.6851 121.773 120.1108 119.6938 120.1929 120.0526 120.2443 119.7031 120.2339 119.8509 119.9152 120.2755 119.7599 119.9646 119.7491 120.0898 120.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 12 12 12 7 7 38 38 38 6 6 6 27 27 27 5 5 5 27 27 27 2 2 2 7 7 7 23 23 23 2 2 2 5 5 5 23 23 23 3 3 3 9 9 9 26 26 26 3 3 3 8 8 8 26 26 26 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 36 36 37 37 1 1 17 17 1 1 16 16 11 11 19 19 11 11 18 18 10 10 39 39 10 10 40 40 13 13 43 43 13 13 44 44 18 18 45 45 19 19 46 46 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 12 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 28 29 16 17 5 7 23 4 24 25 4 24 25 8 9 26 8 9 26 3 24 25 3 24 25 3 24 25 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 36 37 13 36 37 16 39 16 39 17 40 17 40 18 19 18 19 18 19 14 41 14 41 15 42 15 42 20 43 20 43 21 44 21 44 12 41 12 41 12 42 12 42 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 47 77.3949 -46.0242 -161.979 -6.9626 173.6301 -46.5573 -167.4818 75.0595 84.2896 -157.1097 -38.0434 -151.259 -32.6583 86.408 68.0334 -169.3456 -52.2416 -56.0588 66.5622 -176.3338 62.6278 -55.5837 -172.5718 177.9595 59.748 -57.2401 -56.9074 -175.1189 67.893 -121.8207 1.3887 125.7198 118.9255 -117.8652 6.4659 -6.4681 116.7413 -118.9276 60.6124 -179.852 -60.4755 -60.1889 59.3468 178.7233 -179.832 -60.2964 59.0801 52.7989 -67.1332 172.425 177.0514 57.1192 -63.3226 -63.3874 176.6805 56.2387 -118.6143 117.9691 3.285 61.8497 -61.5669 -176.251 -179.1424 0.9581 0.3944 -179.5051 179.0483 -1.285 -0.4924 179.1743 55.3255 -125.6235 177.6161 -3.3329 -67.8116 111.2394 -179.8071 -0.6363 -0.4527 178.7182 179.7894 -0.1895 0.3575 -179.6214 178.9682 -1.6035 -0.0897 179.3385 -178.903 1.1264 0.153 -179.8176 0.0699 -179.1123 179.9705 0.7884 0.1227 -179.8989 -179.5432 0.4352 -0.054 179.8913 -179.4794 0.4659 -0.0732 179.9689 179.8976 -0.0603 0.1344 -179.9446 -179.8108 0.1102 -0.0707 -179.9917 179.8871 -0.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 13552 LenP2D= 41525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.14D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00247 0.00275 0.00308 0.00385 0.00417 0.00493 0.00686 0.01019 0.01489 0.01523 0.01674 0.01959 0.02040 0.02054 0.02066 0.02081 0.02082 0.02091 0.02097 0.02105 0.02108 0.02114 0.02116 0.02122 0.02124 0.02134 0.02161 0.02595 0.03625 0.03793 0.04583 0.04634 0.04685 0.04968 0.05260 0.05381 0.05504 0.05525 0.05541 0.05772 0.05805 0.05937 0.06003 0.06287 0.07150 0.08709 0.10473 0.11850 0.12407 0.12650 0.13419 0.14237 0.14697 0.15613 0.15744 0.15938 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16015 0.16029 0.16080 0.16095 0.16655 0.18259 0.19065 0.20148 0.21248 0.21916 0.21996 0.22015 0.22715 0.22944 0.23457 0.23669 0.24165 0.24557 0.24998 0.25282 0.26382 0.28427 0.29017 0.29503 0.31356 0.31720 0.31959 0.32059 0.32266 0.32366 0.32417 0.32422 0.32627 0.32917 0.33033 0.33700 0.33947 0.34146 0.34215 0.34249 0.34279 0.34473 0.34666 0.34791 0.34891 0.34939 0.34976 0.35053 0.35114 0.35151 0.35337 0.36910 0.37170 0.40520 0.41265 0.41561 0.41634 0.41673 0.43606 0.44520 0.44866 0.45206 0.45241 0.45591 0.45893 0.45995 0.46193 0.46919 0.47824 0.67365 RFO step: Lambda=-3.17026278D-08. 1 2 0.00097726 0.00000048 0.00000026 0.00000001 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 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.77874 2.66875 2.76526 1.92029 2.80302 2.82535 1.94322 2.95076 2.91139 2.10099 2.09178 2.09943 2.92994 2.91389 2.09308 2.09335 2.08878 2.09225 2.08901 2.08838 2.08580 2.09341 2.08734 2.88592 2.67352 2.68580 2.89082 2.09539 2.09563 2.67225 2.67840 2.68239 2.67912 2.67434 2.07422 2.65830 2.07227 2.06889 2.06862 2.66840 2.07200 2.67250 2.07425 2.67438 2.07170 2.67094 2.07158 2.07107 2.08429 1.78600 2.04737 1.97149 1.94235 1.86571 1.93445 1.92542 1.93627 1.91565 1.88669 1.89075 1.87773 1.99457 1.89987 1.91680 1.88201 1.97629 1.89906 1.85588 1.94100 1.89648 1.89154 2.00017 1.93827 1.79384 1.90057 1.91768 1.90996 1.92845 1.93304 1.95053 1.88237 1.88863 1.87850 1.93350 1.93349 1.93332 1.88836 1.89520 1.87829 2.11336 2.11135 2.05825 2.01624 1.91281 1.89088 1.88994 1.89942 1.84720 2.17705 2.00490 2.10119 2.11233 2.10365 2.06670 2.13008 2.08244 2.07061 2.11375 2.08426 2.08518 2.07193 2.10756 2.10245 2.09097 2.07238 2.11982 2.10835 2.07994 2.09485 2.11179 2.08278 2.08861 2.09954 2.09062 2.09302 2.09581 2.09217 2.09520 2.08416 2.09955 2.09947 1.46314 -0.69951 -2.74029 -0.26370 2.88762 -0.45704 -2.56916 1.62496 1.44498 -2.78700 -0.69794 -2.54334 -0.49212 1.59693 1.21750 -2.89791 -0.86384 -1.09060 1.07719 3.11126 0.69506 -1.34192 2.88450 2.80601 0.76903 -1.28773 -1.39325 2.85295 0.79619 -1.74125 0.44136 2.53304 2.47205 -1.62852 0.46316 0.37085 2.55346 -1.63804 1.13917 -3.05928 -0.96490 -1.00558 1.07916 -3.10965 -3.08617 -1.00144 1.09294 1.00488 -1.09092 3.10919 -3.08977 1.09761 -0.98547 -1.00622 -3.10203 1.09808 -2.25697 1.88614 -0.12161 0.90786 -1.23221 3.04322 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0.00000 -0.00013 -0.00004 0.00000 -0.00003 0.00003 0.00003 0.00004 -0.00004 0.00006 -0.00011 0.00006 0.00001 -0.00004 0.00002 -0.00009 0.00004 0.00001 -0.00006 -0.00007 0.00003 0.00003 0.00007 -0.00005 -0.00006 0.00001 -0.00003 0.00005 0.00010 0.00004 -0.00006 0.00006 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00013 0.00026 0.00016 -0.00058 -0.00035 0.00030 0.00032 0.00041 -0.00142 -0.00137 -0.00133 -0.00150 -0.00144 -0.00141 -0.00064 -0.00064 -0.00062 -0.00057 -0.00058 -0.00056 0.00009 0.00004 0.00003 0.00012 0.00007 0.00006 0.00000 -0.00006 -0.00006 0.00108 0.00094 0.00107 0.00105 0.00091 0.00105 0.00107 0.00093 0.00107 -0.00032 -0.00035 -0.00038 -0.00028 -0.00030 -0.00033 -0.00039 -0.00041 -0.00045 -0.00016 -0.00019 -0.00019 -0.00017 -0.00020 -0.00020 -0.00008 -0.00011 -0.00011 0.00064 0.00065 0.00065 0.00055 0.00055 0.00056 -0.00010 -0.00006 -0.00001 0.00003 0.00005 0.00008 -0.00004 -0.00001 0.00055 0.00058 0.00054 0.00057 0.00055 0.00058 0.00021 0.00021 -0.00003 -0.00004 -0.00023 -0.00017 -0.00002 0.00005 0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00004 0.00005 0.00001 0.00001 0.00005 -0.00002 0.00002 -0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 2.77880 2.66875 2.76510 1.92035 2.80305 2.82540 1.94326 2.95085 2.91150 2.10099 2.09181 2.09940 2.92989 2.91391 2.09308 2.09336 2.08876 2.09226 2.08903 2.08839 2.08581 2.09342 2.08735 2.88593 2.67350 2.68584 2.89083 2.09540 2.09563 2.67227 2.67842 2.68242 2.67911 2.67436 2.07423 2.65829 2.07227 2.06891 2.06864 2.66840 2.07201 2.67253 2.07426 2.67441 2.07171 2.67094 2.07159 2.07108 2.08429 1.78588 2.04734 1.97150 1.94232 1.86574 1.93448 1.92545 1.93623 1.91571 1.88658 1.89081 1.87773 1.99453 1.89989 1.91671 1.88205 1.97630 1.89901 1.85581 1.94102 1.89650 1.89160 2.00012 1.93822 1.79385 1.90054 1.91772 1.91006 1.92849 1.93298 1.95059 1.88237 1.88862 1.87848 1.93350 1.93347 1.93333 1.88839 1.89517 1.87830 2.11341 2.11128 2.05827 2.01624 1.91280 1.89088 1.88994 1.89943 1.84720 2.17703 2.00492 2.10119 2.11231 2.10366 2.06671 2.13004 2.08245 2.07063 2.11376 2.08424 2.08519 2.07196 2.10756 2.10242 2.09094 2.07237 2.11985 2.10835 2.07993 2.09486 2.11178 2.08280 2.08861 2.09953 2.09063 2.09302 2.09581 2.09217 2.09520 2.08417 2.09955 2.09946 1.46328 -0.69925 -2.74013 -0.26428 2.88727 -0.45675 -2.56884 1.62537 1.44355 -2.78836 -0.69927 -2.54484 -0.49357 1.59552 1.21686 -2.89855 -0.86446 -1.09117 1.07661 3.11069 0.69515 -1.34188 2.88453 2.80614 0.76910 -1.28768 -1.39325 2.85290 0.79612 -1.74018 0.44229 2.53411 2.47310 -1.62761 0.46421 0.37192 2.55439 -1.63697 1.13885 -3.05962 -0.96528 -1.00585 1.07886 -3.10998 -3.08657 -1.00185 1.09249 1.00473 -1.09111 3.10900 -3.08994 1.09741 -0.98567 -1.00630 -3.10214 1.09797 -2.25633 1.88679 -0.12096 0.90841 -1.23166 3.04377 -3.11003 0.04274 0.00911 -3.12131 3.10326 -0.04034 -0.01590 3.12368 0.78344 -2.39298 2.93561 -0.24081 -1.34736 1.75941 3.13340 -0.06150 -0.01867 3.06962 -3.13893 -0.00424 0.01215 -3.13635 3.10024 -0.05172 -0.00724 3.12398 -3.10134 0.04102 0.00632 -3.13450 0.00796 -3.08049 3.13845 0.05000 0.00554 -3.12895 -3.13404 0.01465 0.00301 -3.14069 -3.12812 0.01136 -0.00114 -3.13963 3.13968 0.00118 0.00230 3.13922 -3.13717 -0.00026 -0.00323 -3.14014 3.13526 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.004667 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.871429e-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 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 7 12 4 38 5 6 27 5 7 23 24 25 8 9 26 28 29 30 31 32 33 34 35 11 14 15 13 36 37 16 17 18 19 16 39 17 40 41 42 20 43 21 44 22 45 22 46 47 1.4704 1.4122 1.4633 1.0162 1.4833 1.4951 1.0283 1.5615 1.5406 1.1118 1.1069 1.111 1.5505 1.542 1.1076 1.1078 1.1053 1.1072 1.1055 1.1051 1.1038 1.1078 1.1046 1.5272 1.4148 1.4213 1.5298 1.1088 1.109 1.4141 1.4173 1.4195 1.4177 1.4152 1.0976 1.4067 1.0966 1.0948 1.0947 1.4121 1.0965 1.4142 1.0976 1.4152 1.0963 1.4134 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 7 4 5 5 6 2 2 2 5 5 7 3 3 3 4 4 24 3 3 3 8 8 9 1 1 1 4 4 28 6 6 6 30 30 31 6 6 6 33 33 34 11 11 14 10 10 10 13 13 36 1 1 16 11 11 18 10 10 16 10 10 17 12 12 14 12 12 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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119.1717 120.0259 120.9965 119.3348 119.6687 120.2947 119.7839 119.9213 120.0812 119.8722 120.0463 119.4136 120.2954 120.2905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 12 12 12 7 7 38 38 38 6 6 6 27 27 27 5 5 5 27 27 27 2 2 2 7 7 7 23 23 23 2 2 2 5 5 5 23 23 23 3 3 3 9 9 9 26 26 26 3 3 3 8 8 8 26 26 26 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 36 36 37 37 1 1 17 17 1 1 16 16 11 11 19 19 11 11 18 18 10 10 39 39 10 10 40 40 13 13 43 43 13 13 44 44 18 18 45 45 19 19 46 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 12 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 28 29 16 17 5 7 23 4 24 25 4 24 25 8 9 26 8 9 26 3 24 25 3 24 25 3 24 25 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 36 37 13 36 37 16 39 16 39 17 40 17 40 18 19 18 19 18 19 14 41 14 41 15 42 15 42 20 43 20 43 21 44 21 44 12 41 12 41 12 42 12 42 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 83.832 -40.079 -157.0073 -15.1088 165.4486 -26.1867 -147.2018 93.1036 82.791 -159.6831 -39.9888 -145.7226 -28.1967 91.4976 69.7574 -166.0379 -49.4943 -62.4865 61.7182 178.2618 39.824 -76.8864 165.2696 160.7727 44.0623 -73.7817 -79.8274 163.4622 45.6181 -99.7664 25.2878 145.1326 141.6382 -93.3076 26.5373 21.2484 146.3026 -93.8526 65.2697 -175.2836 -55.2849 -57.6153 61.8314 -178.1699 -176.8248 -57.3781 62.6206 57.5756 -62.5053 178.1432 -177.0307 62.8884 -56.4631 -57.6522 -177.7331 62.9153 -129.3148 108.0679 -6.9678 52.0165 -70.6007 174.3636 -178.1858 2.4524 0.5222 -178.8396 177.8009 -2.3161 -0.9086 178.9743 44.8566 -137.1405 168.1672 -13.83 -77.2292 100.7736 179.5184 -3.5356 -1.0679 175.8782 -179.8337 -0.2335 0.6973 -179.7024 177.6298 -2.9654 -0.4143 178.9905 -177.6932 2.3518 0.361 -179.594 0.4536 -176.5017 179.8196 2.8643 0.3143 -179.2748 -179.5686 0.8423 0.1725 -179.95 -179.2272 0.6503 -0.0648 -179.8869 179.8901 0.068 0.1317 179.8633 -179.7457 -0.0141 -0.1849 -179.9165 179.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,9,22,20,21,18,19,14,15,16,17,11,5,7,6,13,10,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3/rA:47OONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s6;s6;;s10;s1;s11;s10;s10;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.384820 0.000000 4.729402 2.892413 0.000000 2.448701 1.439824 2.458885 0.000000 3.561116 2.449072 1.491386 1.543886 0.000000 5.081954 3.895779 1.497230 3.211242 2.509343 0.000000 1.446443 2.341081 3.848486 1.537034 2.565273 4.589202 0.000000 5.630055 5.102940 2.535719 4.144953 3.129525 1.537291 5.254465 0.000000 6.390578 4.688343 2.443947 4.384787 3.808420 1.534338 5.872796 2.526731 0.000000 4.160457 5.582074 7.605896 5.495732 6.984840 7.653927 5.097423 8.589009 8.430939 0.000000 5.664557 6.874989 8.927284 6.912283 8.408725 8.909814 6.579807 9.890821 9.547132 1.505252 0.000000 1.385445 3.671206 5.450580 3.128798 4.516176 5.695558 2.437118 6.450815 6.812576 2.781185 4.286333 0.000000 6.384021 7.661795 9.356622 7.564059 8.977071 9.098863 7.406309 10.007499 9.634613 2.503545 1.506829 5.064058 0.000000 3.712632 4.379138 6.645951 4.548497 6.083307 6.877248 4.294783 7.962327 7.598062 1.400343 2.524503 2.401483 3.578125 0.000000 3.609990 5.849754 7.566332 5.420047 6.794745 7.520974 4.835249 8.231588 8.477823 1.408182 2.520772 2.406306 3.091041 2.427495 0.000000 2.474878 3.205694 5.478812 3.232628 4.769998 5.845418 2.900874 6.875589 6.731628 2.433997 3.813897 1.397427 4.757712 1.398338 2.813263 0.000000 2.323368 5.052574 6.582247 4.391664 5.665247 6.604718 3.667461 7.196151 7.726363 2.431095 3.803319 1.409331 4.391494 2.808650 1.390000 2.454297 0.000000 6.399805 7.318307 8.711706 7.211711 8.534864 8.303383 7.334339 9.240492 8.681594 3.041229 2.523014 5.165048 1.404318 3.768131 3.621684 4.799789 4.678532 0.000000 7.409362 8.983009 10.617679 8.800152 10.188388 10.296216 8.541349 11.105688 10.862777 3.625371 2.523976 6.132408 1.402492 4.849785 3.892878 5.994929 5.234387 2.425581 0.000000 7.429597 8.383693 9.453759 8.181441 9.393030 8.849779 8.408722 9.686100 9.116277 4.361828 3.806389 6.290902 2.426579 5.119924 4.712553 6.052813 5.703248 1.396088 2.797002 0.000000 8.314731 9.868260 11.231587 9.609070 10.915209 10.738339 9.479116 11.475966 11.209126 4.788004 3.808301 7.106444 2.426183 5.960628 4.925300 7.037582 6.168137 2.795945 1.398280 2.419273 0.000000 8.327640 9.605190 10.703063 9.335871 10.556548 10.076976 9.423645 10.817648 10.405746 5.089812 4.311975 7.179353 2.805273 6.076652 5.274859 7.066460 6.376298 2.423860 2.424676 1.399455 1.397622 0.000000 2.457855 2.073336 2.703183 1.115669 2.208332 2.923348 2.196197 3.926342 4.034779 4.957692 6.330323 2.838204 6.802586 4.136365 4.864303 2.972747 3.937737 6.326557 8.031715 7.207431 8.740235 8.377427 0.000000 4.063574 2.671219 2.127225 2.180945 1.112342 3.418557 2.809119 3.929998 4.566735 7.605765 9.038827 5.083553 9.738278 6.625224 7.455813 5.273558 6.302532 9.384190 10.960333 10.318312 11.768137 11.478321 3.118067 0.000000 3.492233 3.401584 2.191011 2.186271 1.111405 2.690500 2.796264 2.766140 4.172193 7.219665 8.677330 4.625318 9.164142 6.497170 6.813559 5.177983 5.581758 8.746508 10.288574 9.530037 10.960545 10.616057 2.599694 1.786745 0.000000 4.386494 3.656432 2.124669 2.851775 2.683129 1.122664 4.159868 2.176037 2.175244 6.654407 7.887188 4.839205 8.018536 5.973633 6.499974 5.022616 5.650696 7.224035 9.194965 7.766909 9.624051 8.976821 2.209571 3.751712 2.804390 0.000000 5.573167 3.602481 1.024722 3.307545 2.074513 2.087801 4.573948 2.732636 2.701680 8.592950 9.919444 6.380854 10.373469 7.598185 8.552179 6.408031 7.532545 9.723993 11.639751 10.455382 12.254339 11.712375 3.697854 2.266881 2.658444 2.987517 0.000000 2.110355 2.305352 4.482638 2.194301 3.299119 5.394707 1.107351 6.199466 6.549235 5.007846 6.423439 2.660322 7.432801 4.062347 4.957436 2.735597 3.960157 7.481588 8.591101 8.666326 9.639917 9.677522 2.925944 3.284459 3.738274 5.000439 5.144227 0.000000 1.978149 3.167094 4.081025 2.226497 2.617014 4.856369 1.105094 5.231158 6.254623 5.993231 7.489589 3.247193 8.299386 5.305956 5.552621 3.931443 4.269105 8.265576 9.363251 9.295942 10.283689 10.256990 2.965070 2.639113 2.532691 4.582444 4.644640 1.807942 0.000000 6.467226 5.641517 2.832023 4.810867 3.559234 2.197958 5.922055 1.094570 2.802358 9.574143 10.890637 7.362634 11.051090 8.875136 9.246088 7.743774 8.178112 10.279239 12.171518 10.734295 12.554954 11.885110 4.773938 4.113151 3.263926 3.107455 2.612028 6.807947 5.795736 0.000000 6.181393 5.907711 3.480681 4.926860 4.105893 2.183914 6.015267 1.096008 2.778036 8.828419 10.055392 6.890036 10.007874 8.326358 8.426198 7.352984 7.473848 9.154197 11.039687 9.444852 11.278457 10.533033 4.500482 4.980165 3.687417 2.519245 3.739864 6.997875 6.044405 1.760275 0.000000 5.018284 5.049880 2.825453 3.881099 2.857824 2.193606 4.721045 1.095119 3.491740 8.309329 9.675856 5.987042 9.853608 7.759087 7.808555 6.601198 6.667580 9.212901 10.901442 9.716131 11.327332 10.778205 3.753380 3.631590 2.138719 2.523251 3.099149 5.737325 4.531461 1.768142 1.761592 0.000000 6.395923 4.273078 2.638885 4.291553 4.000300 2.182692 5.824726 3.488029 1.098025 8.050105 9.091882 6.649528 9.232491 7.118034 8.275081 6.346870 7.639319 8.271701 10.515505 8.771779 10.909020 10.112965 3.946447 4.696858 4.598712 2.540009 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9.405950 1.421262 2.566348 2.443289 3.135740 2.430047 0.000000 2.503975 3.111134 5.612668 3.402227 4.912604 6.270702 2.960136 7.445483 7.026674 2.475680 3.874623 1.414092 4.943276 1.415199 2.831911 0.000000 2.384760 5.019199 7.075832 4.627340 6.058226 7.546881 3.733493 8.395993 8.575806 2.462675 3.863308 1.417348 4.485452 2.811140 1.406713 2.456894 0.000000 6.537034 7.581172 9.849408 7.838205 9.382557 9.928490 7.624879 11.038399 10.408566 3.086286 2.567791 5.277968 1.419461 4.017417 3.477922 5.036568 4.604900 0.000000 7.765922 9.163638 11.609380 9.426445 10.985039 11.899154 8.893739 13.021126 12.454037 3.783378 2.559987 6.431334 1.417728 5.022501 4.135800 6.232045 5.522769 2.437196 0.000000 7.656510 8.775278 10.913310 8.963088 10.480318 10.850503 8.807041 11.889732 11.300062 4.455739 3.867493 6.482893 2.461988 5.410837 4.641305 6.358967 5.705005 1.412054 2.817295 0.000000 8.732978 10.178409 12.529546 10.385156 11.940869 12.683745 9.929914 13.755215 13.213498 4.967781 3.865588 7.455865 2.464768 6.197907 5.155871 7.346373 6.471893 2.821691 1.414229 2.442387 0.000000 8.689805 10.010376 12.216722 10.182544 11.716292 12.207768 9.896429 13.236212 12.687156 5.245396 4.381941 7.483709 2.852782 6.364964 5.372927 7.406068 6.556223 2.452121 2.449799 1.415221 1.413399 0.000000 2.551776 2.123019 2.887124 1.111796 2.201832 3.139008 2.161929 4.028600 4.325258 5.682478 7.118243 3.281486 7.802522 4.818362 5.489769 3.541103 4.423784 7.375697 9.142815 8.389185 9.983064 9.650637 0.000000 4.081672 2.808719 2.101802 2.186460 1.106920 3.431561 2.664856 3.997452 4.570667 7.603700 9.035322 5.077183 10.057505 6.528755 7.514907 5.165295 6.380635 9.927240 11.351968 11.097986 12.393148 12.282425 3.092058 0.000000 3.927931 3.386677 2.188529 2.202066 1.110968 2.761300 2.918409 2.883140 4.247245 7.805822 9.292412 5.114722 10.090707 6.904824 7.495390 5.514089 6.250081 9.760227 11.390251 10.781675 12.281255 12.007734 2.452028 1.792386 0.000000 4.970658 3.223930 2.096100 2.871817 2.689338 1.107611 4.338454 2.174772 2.163643 7.720122 9.029411 5.632488 9.603694 6.743998 7.694343 5.618887 6.747103 8.961279 10.991896 9.833377 11.718867 11.195482 2.424596 3.740317 2.843958 0.000000 5.786042 3.374517 1.028307 3.325060 2.108907 2.099798 4.506240 2.799537 2.705417 8.851872 10.188176 6.598149 11.116679 7.648182 8.957510 6.409829 7.945532 10.787754 12.492528 11.880116 13.451969 13.175737 3.872720 2.274224 2.730124 2.972525 0.000000 2.135354 2.496503 4.180041 2.169341 3.072546 5.289172 1.107754 6.195574 6.337809 5.048336 6.469223 2.683367 7.608685 4.095249 4.973758 2.779258 3.969165 7.738811 8.811669 9.012462 9.952771 10.047843 3.016150 2.854205 3.671858 5.031334 4.732320 0.000000 2.025596 3.349968 4.022097 2.180189 2.572531 4.932195 1.105334 5.417027 6.280115 6.092752 7.601763 3.304271 8.540113 5.374740 5.638033 3.992638 4.344967 8.514378 9.716751 9.652547 10.731886 10.708119 2.731443 2.512105 2.592169 4.680255 4.595873 1.806550 0.000000 7.129388 5.409499 2.856730 4.911614 3.666468 2.198099 6.139097 1.107171 2.788316 10.510851 11.889445 8.116129 12.577573 9.472141 10.399421 8.213061 9.284856 12.010606 13.955023 12.901425 14.733692 14.248744 4.910984 4.225848 3.428698 3.099257 2.697938 6.735223 5.997407 0.000000 6.934448 5.559677 3.492533 4.971164 4.158881 2.200160 6.264096 1.105454 2.825322 10.095429 11.434990 7.833092 11.922344 9.192409 9.912806 8.016927 8.849910 11.190978 13.284571 11.933242 13.920660 13.297226 4.569949 5.038636 3.783375 2.504895 3.817701 7.043198 6.236632 1.788372 0.000000 5.800570 4.879778 2.799422 3.967928 2.907441 2.212570 5.015027 1.105123 3.522716 9.442430 10.880434 6.900185 11.497073 8.560017 9.138116 7.252567 7.940693 10.934305 12.829767 11.791277 13.572285 13.096242 3.765808 3.678576 2.236675 2.553597 3.134034 5.817519 4.764575 1.792166 1.784193 0.000000 6.634669 3.716144 2.708667 4.275707 4.036320 2.191719 5.790840 3.515117 1.103755 8.570410 9.677039 6.986729 10.360829 7.369183 8.932558 6.473408 8.230682 9.761981 11.778276 10.688361 12.562131 12.067902 4.263847 4.715112 4.661761 2.494007 3.038287 6.080830 6.327689 3.817866 3.821109 4.375477 0.000000 7.519234 4.778108 2.750322 5.024630 4.206723 2.194747 6.487148 2.833239 1.107782 10.030031 11.228343 8.130096 11.963729 8.822790 10.271129 7.779371 9.411574 11.394499 13.379745 12.327397 14.187942 13.706006 5.133345 4.730708 4.628623 3.093660 2.551957 6.812359 6.757143 2.616857 3.228127 3.837051 1.791381 0.000000 7.429556 5.036338 3.439058 5.163973 4.695744 2.192206 6.693519 2.780221 1.104575 9.708076 10.861964 7.952464 11.386056 8.634606 9.889587 7.680869 9.089135 10.634185 12.793461 11.412443 13.452725 12.818806 4.887880 5.522372 4.937947 2.528732 3.727294 7.209415 7.048078 3.092440 2.601534 3.812769 1.793202 1.785494 0.000000 6.211724 7.461843 10.031434 7.822700 9.332522 10.604390 7.120602 11.789829 11.214243 2.167392 1.108832 4.840391 2.152686 3.202920 2.941060 4.438308 4.235659 3.450130 2.617574 4.610901 4.027944 4.847104 7.818398 9.499981 9.859769 9.846962 10.810434 6.793755 7.956979 12.612275 12.247706 11.576801 10.519826 12.016845 11.751850 0.000000 6.240943 6.722392 9.309442 7.337571 8.852203 9.786859 6.969403 11.090563 10.189103 2.151227 1.108960 4.837712 2.159853 2.615037 3.456187 4.029005 4.613348 2.979543 3.142146 4.260449 4.379281 4.834571 7.299181 9.109703 9.490021 9.036105 10.088298 6.650383 7.951397 11.897955 11.497437 11.036278 9.394632 10.999716 10.680398 1.769305 0.000000 4.261106 1.016174 1.897539 1.951661 2.260634 2.803726 3.229128 4.212081 3.301950 6.479774 7.734274 4.620830 8.677340 5.213549 6.789168 4.104921 5.999301 8.391165 10.062829 9.542978 11.046509 10.817622 2.540577 2.683105 3.284490 2.774980 2.559490 3.294352 3.921174 4.678072 4.971466 4.445251 2.843048 3.808568 4.239376 8.405526 7.567952 0.000000 4.661741 4.455084 7.071096 5.234246 6.681610 7.673969 5.028794 9.027573 8.078560 2.174161 2.763475 3.423939 3.992495 1.097632 3.427708 2.167149 3.908701 4.295480 5.246537 5.681796 6.435241 6.622869 5.368300 6.896242 7.429443 7.040969 7.798307 4.628601 6.085060 9.754746 9.537403 9.019721 7.290496 8.815650 8.686774 3.409886 2.351274 5.283430 0.000000 4.552110 6.872426 9.092969 6.688185 8.170698 9.480775 5.867852 10.387228 10.382208 2.180280 2.768928 3.434891 2.914967 3.426396 1.096596 3.928438 2.167778 3.352028 3.608944 4.299037 4.504592 4.804275 6.417084 8.501644 8.389391 8.607158 9.981503 5.969752 6.496092 11.316505 10.749502 9.981626 9.932759 11.273701 10.815727 2.956844 3.825838 7.853434 4.337787 0.000000 2.788037 2.152075 4.751252 2.785797 4.207476 5.511418 2.681298 6.777183 6.175610 3.462793 4.746192 2.186684 5.848042 2.184567 3.925433 1.094809 3.451912 5.869750 7.168560 7.181151 8.281066 8.291736 3.140082 4.422654 4.968428 4.982138 5.491826 2.372227 3.776438 7.464461 7.413080 6.684505 5.581118 6.859744 6.909270 5.324117 4.703557 3.119067 2.496812 5.021696 0.000000 2.557949 5.651662 7.430444 4.997870 6.295882 7.844637 4.004899 8.513853 8.998191 3.461448 4.751712 2.167756 5.192247 3.905608 2.187309 3.438201 1.094668 5.256269 6.089044 6.190847 6.914767 6.965339 4.716630 6.628330 6.300385 7.040527 8.297957 4.410044 4.363831 9.419195 8.936447 7.938366 8.773374 9.832024 9.472058 5.034333 5.594237 6.592395 5.003113 2.517611 4.343490 0.000000 5.822617 6.619779 8.828983 6.901643 8.429263 8.866258 6.828267 9.994146 9.320604 2.812672 2.765717 4.615944 2.175852 3.431131 3.271411 4.303235 4.169039 1.096456 3.430407 2.178435 3.918083 3.444965 6.406105 9.021030 8.823795 7.898589 9.773983 6.992581 7.751990 10.962165 10.139630 9.930905 8.678232 10.312684 9.538738 3.810355 3.033847 7.391500 3.721190 3.455640 5.046946 4.895549 0.000000 8.080737 9.542163 12.052512 9.825141 11.369127 12.460283 9.167477 13.597850 13.044918 4.059426 2.756678 6.740344 2.177050 5.290078 4.437109 6.523578 5.832546 3.432956 1.097647 3.914932 2.177527 3.441778 9.648162 11.638661 11.804765 11.601108 12.894393 8.977943 9.962098 14.496487 13.932860 13.376351 12.355434 13.926774 13.456657 2.356819 3.313333 10.469315 5.479050 3.898529 7.461271 6.394947 4.338162 0.000000 7.883779 8.858408 10.823491 9.010638 10.477182 10.611443 9.007735 11.599019 11.008132 5.123438 4.742015 6.818527 3.451517 5.922888 5.244446 6.728125 6.128780 2.175700 3.913577 1.096297 3.437121 2.180029 8.331582 11.184293 10.730303 9.564148 11.809528 9.316092 9.841184 12.631759 11.544903 11.542174 10.434423 12.065608 11.017880 5.579215 5.062861 9.553583 6.193845 4.985138 7.472523 6.559589 2.505298 5.011215 0.000000 9.669830 11.214067 13.583939 11.406526 12.961219 13.759918 10.887120 14.819654 14.304171 5.900197 4.737463 8.401718 3.453818 7.163266 6.037232 8.325579 7.358390 3.917898 2.178555 3.438191 1.096233 2.179681 11.022028 13.385486 13.290188 12.796434 14.500634 10.884506 11.659578 15.799194 14.989269 14.613565 13.651713 15.274969 14.547808 4.705930 5.238760 12.096151 7.388155 5.295989 9.277207 7.737889 5.014269 2.503547 4.346438 0.000000 9.599096 10.939642 13.065147 11.074993 12.589499 12.969367 10.831210 13.951591 13.427432 6.311908 5.477850 8.444313 3.948746 7.417630 6.364197 8.417479 7.489097 3.445868 3.444581 2.183769 2.182076 1.095964 10.480332 13.200867 12.836159 11.931691 14.040088 11.037212 11.619240 14.985025 13.944096 13.817469 12.831724 14.468672 13.488892 5.921958 5.906721 11.720234 7.675575 5.745108 9.292282 7.817542 4.351032 4.348333 2.514936 2.515073 0.000000 0.6005413 0.0837820 0.0790387 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= 250 251 251 251 252 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 12879 LenP2D= 39549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.45D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 249 250 250 250 250 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.521876247591 -942.656499821543 -0.134623573952 -942.907339631350 -0.250839809808 -942.918363712651 -0.011024081300 -942.929807468965 -0.011443756314 -942.931562151768 -0.001754682803 -942.931604029647 -0.000041877879 -942.931611310666 -0.000007281018 -942.931892318703 -0.000281008037 -942.931896281316 -0.000003962613 -942.931895356470 0.000000924846 -942.931896593919 -0.000001237449 -942.931896604287 -0.000000010369 -942.931896604750 -0.000000000462 -942.931896604858 -0.000000000109 -942.931896604868 -0.000000000009 -942.931896605 16 9.389237494496e+02 -5.571860090195e+03 2.001954272629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15538015e+00 9.15568572e-01 3.48917760e-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 44 45 46 47 8 8 7 6 6 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 1 1 1 -0.003884563 0.000640280 -0.013867411 0.000000935 -0.012820809 0.020704363 0.002201565 -0.005329314 -0.011111699 -0.006305982 -0.004388160 -0.002757759 0.003044533 -0.000431031 0.003651667 0.003284768 -0.002557775 0.006383317 -0.002586580 0.004182368 -0.010586923 0.003035705 0.001378941 -0.004692754 0.007758631 -0.000576531 0.001646094 0.005576836 -0.005505988 0.006325787 0.005119609 -0.013360908 0.003348312 -0.000934537 0.005587926 -0.011375212 0.000881967 -0.009213674 -0.001563271 0.002517134 -0.001513654 0.001885142 0.004582454 0.001119882 -0.004390186 -0.009713375 -0.002866947 0.008482145 0.002732230 0.000018229 0.000963550 -0.003780005 0.000393548 0.002944645 0.001436717 -0.001433051 -0.001770190 -0.002870259 0.007761450 0.005963719 0.008932410 0.000744552 -0.006675301 0.005811855 0.008000663 -0.000763053 -0.004867183 0.000035503 -0.007054771 0.004208831 0.000907501 0.000590248 0.000628846 0.000899215 -0.001292412 -0.008744493 0.000754176 0.004069543 -0.004145529 0.002849181 0.004769725 -0.001921746 0.002425917 0.003001206 -0.004782456 -0.000072065 0.006393494 -0.007116539 0.000114349 0.004919394 0.003886030 0.005305441 -0.000849701 -0.000548632 -0.002929321 -0.006109273 0.002226694 -0.003484235 0.001491179 -0.008296488 0.001193750 0.000573656 0.002809425 0.006370317 -0.001085306 0.002298603 0.003799659 0.000219395 -0.003789510 0.001222016 -0.001414717 -0.002630474 0.006351650 0.001592601 0.002366122 -0.001892602 0.003780656 0.003268615 0.000584138 -0.002657927 -0.001826695 0.000903921 0.000848277 -0.002968249 0.001258137 -0.003555855 -0.004209169 -0.000478422 0.002560357 0.000586048 -0.005624728 -0.002773120 -0.001040892 0.004320476 0.002873536 0.004349114 0.000474213 -0.003163385 0.003417678 0.004881817 -0.000471780 0.020704363 0.004937010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.945562609540 -942.945581472636 -0.000018863096 -942.945581396891 0.000000075744 -942.945581552986 -0.000000156094 -942.945581567271 -0.000000014285 -942.945581568737 -0.000000001466 -942.945581568781 -0.000000000044 -942.945581568815 -0.000000000035 -942.945581569 8 9.380569359983e+02 -5.485747926531e+03 1.959481222499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V V V V -18.775282 -18.737809 -14.009775 -9.947830 -9.947301 -9.945538 -9.945378 -9.939118 -9.904745 -9.896910 -9.896668 -9.895944 -9.895595 -9.895193 -9.895122 -9.894016 -9.893833 -9.891073 -9.889042 -9.888593 -9.887192 -9.881343 -0.950288 -0.915114 -0.839637 -0.770260 -0.758337 -0.717051 -0.703893 -0.685659 -0.662822 -0.659557 -0.653694 -0.630267 -0.616711 -0.590559 -0.553692 -0.537296 -0.535483 -0.530020 -0.517887 -0.499477 -0.472765 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0.374730 0.377309 0.381309 0.383022 0.385134 0.393594 0.398982 0.402797 0.411606 0.414983 0.418957 0.425870 0.430293 0.436464 0.443106 0.445427 0.450449 0.454469 0.461682 0.469613 0.473919 0.485791 0.490615 0.501094 0.510403 0.532804 0.537018 0.540729 0.553811 0.561322 0.599623 0.615680 0.622647 0.627140 0.634333 0.637966 0.653062 0.660311 0.665109 0.679570 0.688277 0.718447 0.728238 0.742665 0.753631 0.763732 0.795726 0.809384 0.829411 0.837133 0.866044 0.880019 0.884702 0.893990 0.902871 0.912742 0.922187 0.923595 0.939405 0.950709 0.962563 0.980095 0.983295 0.993754 1.002683 1.021320 1.024467 1.033472 1.039014 1.049485 1.056561 1.064181 1.079834 1.084667 1.096611 1.106038 1.112557 1.122891 1.130230 1.146466 1.163372 1.172724 1.184703 1.191627 1.213802 1.262558 1.267818 1.269903 1.305785 1.352916 1.373739 1.388478 1.424250 1.455702 1.474405 1.498890 1.530698 1.725116 1.826351 22.292543 22.376135 22.460823 22.495849 22.548445 22.559335 22.567155 22.584695 22.598791 22.624251 22.628250 22.644707 22.647005 22.656568 22.688177 22.713806 22.744011 22.786685 22.807800 31.477357 41.539304 41.581745 29.116262 29.118306 22.049488 15.959709 15.957854 15.960916 15.956953 15.957882 15.955962 15.955994 15.956804 15.955858 15.956366 15.956553 15.955703 15.954968 15.955885 15.954647 15.954661 15.954740 15.954431 15.953789 2.507002 2.411012 1.842403 1.473026 1.521270 1.517919 1.525666 1.594004 1.603472 1.604399 1.702241 1.368667 1.597496 1.643788 1.423157 1.424866 1.442041 1.514726 1.494892 1.429504 1.275638 1.168849 1.125824 1.381395 1.187852 1.274776 1.296434 1.267532 1.248864 1.274815 1.314111 1.406866 1.302688 1.311776 1.250295 1.213682 1.222241 1.221917 1.051297 1.213562 1.288895 1.272907 1.210044 1.268049 1.296397 1.169209 1.301754 1.427887 1.445711 1.515318 1.918882 1.871230 1.789718 1.125000 1.357502 1.730142 1.288173 1.969488 1.676469 1.318600 1.404561 1.412077 1.589537 1.264413 1.962281 1.231171 1.225524 1.415485 1.342169 1.400780 1.379479 1.336878 1.330642 1.280917 1.258988 1.510256 1.467739 1.192003 1.148979 1.139480 1.195128 1.190425 1.329836 1.306362 1.379062 1.300049 1.250905 1.228607 1.138367 1.246404 1.311211 1.486103 1.230151 1.174120 1.410290 1.296005 1.367228 1.394450 1.117056 1.585006 1.244928 1.273362 1.173678 1.709235 1.418738 1.272586 1.746825 1.396493 1.175063 1.419602 1.672585 1.362688 1.283873 1.575539 1.593444 1.467651 1.296368 1.495597 1.758980 1.667170 1.856125 1.669125 1.833650 1.971394 1.988442 1.972115 1.581189 1.700044 1.947577 1.611508 1.668957 1.821048 1.875407 1.928971 1.864873 1.812487 1.983191 1.694492 1.850574 2.249732 1.864710 1.914369 2.256292 2.136923 2.151701 1.988614 1.968621 1.781724 1.782755 2.145979 1.954780 2.050936 2.085273 2.027048 2.033068 1.848449 1.808365 2.155329 2.540591 2.294434 2.397384 2.223838 3.076835 2.710859 2.250214 2.289130 1.927427 2.156986 2.630024 2.472169 2.251228 2.357759 2.497768 2.525534 2.363199 2.282182 2.598750 3.009791 2.719317 2.841425 2.855022 2.862534 2.960779 2.961839 2.942477 2.954662 3.043306 2.824194 2.945249 2.935526 2.958836 2.970167 2.767056 2.934730 2.897529 2.861763 2.846251 2.801372 2.900690 2.769699 2.823286 2.754461 2.721270 2.681139 2.712011 2.742629 2.841553 2.652978 2.719139 2.588322 2.736421 2.656611 2.734069 2.801416 2.726603 2.834101 2.766605 2.880304 2.734682 3.333951 2.973782 3.154734 2.900260 3.034109 4.889954 5.332773 57.410022 57.406065 57.414096 57.412234 57.411523 57.406242 57.406190 57.398163 57.408687 57.386479 57.384058 57.402895 57.380886 57.394191 57.394846 57.386940 57.397665 57.380861 57.383552 80.072465 105.848986 105.841206 9.380569359983D+02 PT8669.100S 2017-11-12T02:34:34.000+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 44 45 46 47 O O N C C 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 H H H -0.255056 -0.477321 -0.340492 0.022475 -0.496927 -0.048263 -0.382735 -0.693482 -0.706361 0.530048 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0.88470 0.89399 0.90287 0.91274 0.92219 0.92359 0.93940 0.95071 0.96256 0.98010 0.98330 0.99375 1.00268 1.02132 1.02447 1.03347 1.03901 1.04948 1.05656 1.06418 1.07983 1.08467 1.09661 1.10604 1.11256 1.12289 1.13023 1.14647 1.16337 1.17272 1.18470 1.19163 1.21380 1.26256 1.26782 1.26990 1.30579 1.35292 1.37374 1.38848 1.42425 1.45570 1.47441 1.49889 1.53070 1.72512 1.82635 22.29254 22.37614 22.46082 22.49585 22.54844 22.55933 22.56716 22.58469 22.59879 22.62425 22.62825 22.64471 22.64700 22.65657 22.68818 22.71381 22.74401 22.78669 22.80780 31.47736 41.53930 41.58175 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13231 0.85938 0.94142 0.90738 0.95620 1.28291 1.19404 0.15291 0.46458 0.38512 1.13234 0.85949 0.94019 0.92518 1.20614 1.27003 0.96414 0.45792 0.50793 0.23621 1.15936 0.83107 0.82504 0.77564 1.08019 0.94848 1.01449 0.36936 0.15749 0.24659 1.17445 0.81411 0.74623 0.51439 0.87053 0.90905 0.76513 0.05537 0.14851 -0.01186 1.17433 0.81418 0.72983 0.64553 0.89048 0.90936 0.82917 0.12913 0.19986 0.15371 1.17440 0.81420 0.73433 0.53190 0.91714 0.76354 0.89057 0.14965 0.01689 0.04231 1.17441 0.81411 0.74548 0.64127 0.77518 0.92555 0.88959 0.09153 0.14182 0.15924 1.17426 0.81433 0.72566 0.68269 0.88723 0.90757 0.90901 0.16818 0.20593 0.20014 1.17426 0.81429 0.72593 0.69148 0.92120 0.92062 0.86442 0.21753 0.22506 0.13203 1.17438 0.81402 0.75189 0.39813 0.88957 0.79021 0.90620 -0.11678 0.18509 -0.29342 1.17422 0.81411 0.71890 0.73105 0.86897 0.89864 0.92529 0.11329 0.19587 0.26441 1.17447 0.81402 0.77505 0.32192 0.77903 0.80810 0.94052 -0.06021 0.19844 -0.07709 1.17443 0.81400 0.75758 0.39325 0.88479 0.90855 0.77615 -0.09549 -0.24889 0.14141 1.17440 0.81399 0.74858 0.58129 0.91064 0.77285 0.92542 0.10727 0.25298 0.19039 1.17438 0.81403 0.75072 0.55094 0.92270 0.77249 0.91839 0.11071 0.22799 0.11071 1.17432 0.81406 0.74758 0.55267 0.93698 0.78889 0.91260 0.10670 0.23479 0.09264 1.17434 0.81409 0.74779 0.55633 0.90890 0.79400 0.92522 0.05091 0.25005 0.17431 1.17439 0.81403 0.75172 0.55753 0.91585 0.91449 0.78274 0.16649 0.05830 0.24261 1.17440 0.81406 0.75124 0.55597 0.89291 0.93088 0.78773 0.09797 0.21502 0.22928 1.17442 0.81414 0.75560 0.52187 0.89073 0.93615 0.77627 -0.00458 0.15253 0.20886 1.17442 0.81415 0.75515 0.52078 0.90673 0.91459 0.78134 0.15108 -0.03015 0.23463 1.17442 0.81418 0.75434 0.53384 0.90160 0.91828 0.78333 0.10736 0.04603 0.21845 0.51372 0.27060 0.51404 0.25250 0.51347 0.27714 0.51884 0.25597 0.50200 0.22220 0.50856 0.26585 0.51531 0.26793 0.50931 0.28702 0.50911 0.26999 0.51194 0.26716 0.50959 0.25476 0.50959 0.29134 0.50953 0.27574 0.51103 0.26926 0.51054 0.26381 0.45732 0.16793 0.51676 0.25566 0.51560 0.24442 0.50493 0.16992 0.51282 0.24229 0.51471 0.23880 0.51672 0.25355 0.51649 0.26129 0.51661 0.26118 0.51627 0.25859 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 44 45 46 47 O O N C C 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 H H H -0.276265 -0.499573 -0.407700 0.014089 -0.475599 -0.034942 -0.358186 -0.675008 -0.686824 0.500704 -0.704741 0.325750 0.494224 -0.477817 -0.353067 -0.361230 -0.395946 -0.378138 -0.449464 -0.225997 -0.222720 -0.251840 0.215685 0.233456 0.209392 0.225192 0.275800 0.225593 0.216764 0.203669 0.220896 0.220901 0.235651 0.199069 0.214731 0.219713 0.225653 0.374745 0.227579 0.239979 0.325152 0.244882 0.246491 0.229723 0.222224 0.222215 0.225134 0.00000 -1.97425252e+00 6.94371433e-01 4.75016551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0180 1.7649 1.2074 5.4547 -97.5789 -124.2947 -133.8834 -9.5041 -8.3109 2.6990 21.0067 -5.7090 -15.2977 -9.5041 -8.3109 2.6990 -229.6590 -22.7046 85.7010 -23.3455 14.9083 27.3648 -38.0127 -13.5076 33.8480 -13.0243 -13181.2247 -2103.8687 -1648.3298 1218.6444 788.1375 1313.6257 -479.0999 1401.7299 -502.3980 -2541.8891 -2658.0230 -639.9918 -61.2922 404.2986 414.4258 0 -942.9455816 7.416E-9 8.367E-6 15.6179854,-4.2445209,-11.3734645,-7.0660577,-6.17892,2.0066478 C01 [X(C19H25N1O2)] -1.9742525 0.6943714 0.4750166 @ 0.000014163 -0.000004227 -0.000004487 0.000010150 -0.000002112 -0.000041715 -0.000012146 0.000006514 0.000009109 0.000012720 0.000010473 0.000046063 -0.000015231 -0.000000017 0.000000807 0.000009519 0.000023582 0.000000434 -0.000014436 -0.000012855 -0.000017321 0.000001612 -0.000010876 0.000002373 -0.000003421 -0.000002407 0.000012815 0.000000275 -0.000012294 0.000012457 -0.000002249 0.000003627 -0.000003274 -0.000014730 -0.000002774 0.000000263 -0.000003795 -0.000002222 0.000007347 0.000009574 0.000002833 0.000005515 -0.000011289 0.000006053 -0.000009457 -0.000007225 0.000004200 -0.000007718 0.000013340 -0.000002290 -0.000000893 0.000000234 0.000001705 0.000002691 -0.000006462 -0.000004592 -0.000000695 -0.000001784 -0.000001702 0.000000835 0.000003422 -0.000002568 0.000001227 0.000003812 -0.000005492 0.000000520 0.000009372 0.000001530 -0.000003623 -0.000000479 -0.000010888 -0.000002166 0.000007445 0.000002561 0.000013749 0.000005357 -0.000007511 -0.000007927 -0.000017229 0.000009876 0.000001764 0.000002989 0.000004810 -0.000004611 0.000005521 0.000001593 -0.000007904 -0.000000761 0.000002440 -0.000006002 0.000004485 0.000003841 0.000002474 -0.000000576 0.000004767 -0.000004534 0.000004349 0.000001737 0.000000760 -0.000002156 0.000000013 -0.000001672 0.000002513 -0.000000370 0.000000234 0.000000511 -0.000002798 -0.000001870 -0.000003524 -0.000003384 -0.000000492 -0.000004129 0.000011958 -0.000009329 -0.000002951 -0.000002592 0.000000605 0.000000327 -0.000000917 -0.000000789 -0.000000701 0.000001895 0.000007278 -0.000001129 0.000002862 -0.000002249 0.000000972 -0.000002653 0.000002152 0.000000233 -0.000003085 -0.000000261 0.000001518 -0.000001895 0.000003351 0.000000483 -0.000003787 0.000001062 0.000001505 -0.000002562 0.000003104 274.2087999999998 AuxInfo=1/0/N:8,9,22,20,21,18,19,14,15,16,17,11,5,7,6,13,10,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3/rA:47OONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s6;s6;;s10;s1;s11;s10;s10;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000209609 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:8,9,22,20,21,18,19,14,15,16,17,11,5,7,6,13,10,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3/rA:47OONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s6;s6;;s10;s1;s11;s10;s10;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25466.inp" -scrdir="/scratch/" chk=000209609-Freq.chk nprocshared=4 mem=3GB #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 000209609 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 16 16 14 12 12 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 0 0 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 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 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| 0.000179 0.000049 0.075173 0.025217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.2642269077 270 628 270 81 81 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 47 47 47 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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,9,22,20,21,18,19,14,15,16,17,11,5,7,6,13,10,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3/rA:47OONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s6;s6;;s10;s1;s11;s10;s10;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.380033 0.000000 4.972785 2.633162 0.000000 2.534169 1.463312 2.468869 0.000000 3.784261 2.430582 1.483296 1.561473 0.000000 5.593905 3.504664 1.495112 3.247280 2.543660 0.000000 1.470447 2.473587 3.811581 1.540643 2.555645 4.711857 0.000000 6.328584 4.828331 2.543256 4.219116 3.199362 1.550457 5.487631 0.000000 6.801033 4.182434 2.469727 4.395618 3.839907 1.541964 5.918512 2.551768 0.000000 4.253880 5.522668 8.015524 5.776863 7.318231 8.510380 5.198223 9.658478 9.190852 0.000000 5.780031 6.820796 9.367219 7.219965 8.761529 9.830060 6.695533 11.037438 10.383239 1.527165 0.000000 1.412243 3.629863 5.755986 3.313040 4.779672 6.344209 2.489344 7.286874 7.349315 2.845525 4.372224 0.000000 6.592040 7.795095 10.228871 8.094820 9.656177 10.503659 7.663672 11.651996 11.038750 2.585634 1.529753 5.236155 0.000000 3.764385 4.281279 6.858892 4.764527 6.278230 7.442986 4.365367 8.687743 8.040977 1.414765 2.562218 2.434197 3.741737 0.000000 3.688684 5.802464 8.083880 5.693027 7.197524 8.529606 4.917364 9.500300 9.405950 1.421262 2.566348 2.443288 3.135740 2.430046 0.000000 2.503975 3.111135 5.612668 3.402227 4.912604 6.270702 2.960135 7.445483 7.026674 2.475680 3.874623 1.414092 4.943276 1.415200 2.831911 0.000000 2.384760 5.019198 7.075832 4.627340 6.058226 7.546881 3.733492 8.395993 8.575806 2.462675 3.863308 1.417347 4.485452 2.811140 1.406713 2.456895 0.000000 6.537033 7.581172 9.849408 7.838205 9.382556 9.928489 7.624878 11.038399 10.408566 3.086286 2.567790 5.277968 1.419461 4.017416 3.477922 5.036568 4.604900 0.000000 7.765922 9.163638 11.609379 9.426445 10.985039 11.899154 8.893738 13.021126 12.454037 3.783378 2.559987 6.431333 1.417728 5.022500 4.135800 6.232044 5.522770 2.437196 0.000000 7.656510 8.775278 10.913310 8.963088 10.480318 10.850503 8.807041 11.889732 11.300062 4.455740 3.867493 6.482893 2.461988 5.410837 4.641305 6.358967 5.705006 1.412055 2.817295 0.000000 8.732977 10.178409 12.529546 10.385157 11.940869 12.683744 9.929914 13.755215 13.213498 4.967781 3.865588 7.455864 2.464767 6.197906 5.155870 7.346373 6.471893 2.821691 1.414229 2.442388 0.000000 8.689804 10.010375 12.216721 10.182544 11.716291 12.207768 9.896428 13.236211 12.687156 5.245396 4.381940 7.483708 2.852782 6.364963 5.372926 7.406068 6.556223 2.452120 2.449799 1.415221 1.413400 0.000000 2.551776 2.123019 2.887124 1.111796 2.201832 3.139008 2.161929 4.028600 4.325258 5.682479 7.118243 3.281487 7.802523 4.818363 5.489769 3.541104 4.423784 7.375698 9.142816 8.389186 9.983065 9.650637 0.000000 4.081672 2.808719 2.101802 2.186460 1.106920 3.431561 2.664857 3.997452 4.570667 7.603700 9.035322 5.077184 10.057505 6.528756 7.514907 5.165296 6.380635 9.927240 11.351968 11.097986 12.393147 12.282425 3.092057 0.000000 3.927932 3.386676 2.188528 2.202066 1.110967 2.761300 2.918408 2.883140 4.247246 7.805821 9.292411 5.114722 10.090707 6.904824 7.495390 5.514089 6.250081 9.760227 11.390251 10.781675 12.281255 12.007734 2.452027 1.792386 0.000000 4.970658 3.223929 2.096099 2.871816 2.689338 1.107611 4.338454 2.174772 2.163644 7.720121 9.029410 5.632488 9.603694 6.743998 7.694343 5.618887 6.747103 8.961279 10.991896 9.833377 11.718867 11.195482 2.424595 3.740317 2.843958 0.000000 5.786042 3.374517 1.028308 3.325060 2.108908 2.099799 4.506240 2.799538 2.705417 8.851872 10.188176 6.598150 11.116679 7.648183 8.957511 6.409829 7.945532 10.787754 12.492528 11.880117 13.451970 13.175736 3.872721 2.274223 2.730124 2.972526 0.000000 2.135354 2.496503 4.180041 2.169342 3.072546 5.289172 1.107754 6.195574 6.337809 5.048336 6.469223 2.683367 7.608685 4.095249 4.973758 2.779258 3.969165 7.738811 8.811669 9.012462 9.952770 10.047842 3.016150 2.854205 3.671858 5.031334 4.732320 0.000000 2.025596 3.349968 4.022097 2.180189 2.572531 4.932195 1.105334 5.417028 6.280115 6.092751 7.601762 3.304271 8.540113 5.374740 5.638032 3.992638 4.344966 8.514377 9.716750 9.652547 10.731886 10.708118 2.731443 2.512105 2.592168 4.680254 4.595873 1.806550 0.000000 7.129389 5.409499 2.856730 4.911614 3.666469 2.198100 6.139097 1.107171 2.788316 10.510851 11.889445 8.116129 12.577573 9.472142 10.399421 8.213062 9.284856 12.010606 13.955023 12.901425 14.733693 14.248744 4.910983 4.225848 3.428698 3.099257 2.697938 6.735223 5.997408 0.000000 6.934448 5.559676 3.492533 4.971163 4.158881 2.200160 6.264096 1.105454 2.825322 10.095429 11.434990 7.833092 11.922343 9.192409 9.912806 8.016926 8.849909 11.190977 13.284571 11.933241 13.920659 13.297225 4.569948 5.038636 3.783375 2.504894 3.817701 7.043198 6.236632 1.788372 0.000000 5.800571 4.879778 2.799422 3.967928 2.907441 2.212570 5.015027 1.105122 3.522716 9.442429 10.880434 6.900185 11.497073 8.560017 9.138116 7.252567 7.940693 10.934304 12.829767 11.791277 13.572285 13.096242 3.765808 3.678576 2.236676 2.553597 3.134035 5.817519 4.764575 1.792166 1.784192 0.000000 6.634670 3.716144 2.708667 4.275707 4.036320 2.191719 5.790840 3.515118 1.103755 8.570410 9.677039 6.986730 10.360830 7.369184 8.932558 6.473408 8.230682 9.761981 11.778276 10.688361 12.562131 12.067902 4.263848 4.715113 4.661762 2.494007 3.038288 6.080831 6.327690 3.817867 3.821109 4.375477 0.000000 7.519235 4.778108 2.750322 5.024630 4.206723 2.194747 6.487148 2.833240 1.107782 10.030032 11.228343 8.130097 11.963729 8.822791 10.271130 7.779372 9.411574 11.394499 13.379745 12.327397 14.187942 13.706006 5.133346 4.730708 4.628623 3.093661 2.551958 6.812360 6.757144 2.616857 3.228127 3.837051 1.791381 0.000000 7.429556 5.036338 3.439058 5.163972 4.695744 2.192205 6.693519 2.780222 1.104575 9.708076 10.861964 7.952464 11.386056 8.634607 9.889587 7.680869 9.089135 10.634185 12.793461 11.412443 13.452725 12.818806 4.887880 5.522371 4.937947 2.528733 3.727294 7.209415 7.048078 3.092440 2.601534 3.812768 1.793202 1.785494 0.000000 6.211723 7.461843 10.031434 7.822700 9.332521 10.604390 7.120601 11.789829 11.214243 2.167392 1.108832 4.840391 2.152686 3.202919 2.941060 4.438308 4.235659 3.450130 2.617574 4.610902 4.027943 4.847104 7.818398 9.499981 9.859769 9.846962 10.810434 6.793755 7.956978 12.612275 12.247705 11.576801 10.519826 12.016846 11.751850 0.000000 6.240942 6.722392 9.309442 7.337571 8.852202 9.786859 6.969403 11.090563 10.189103 2.151227 1.108960 4.837712 2.159853 2.615037 3.456187 4.029005 4.613348 2.979542 3.142146 4.260449 4.379280 4.834570 7.299182 9.109703 9.490021 9.036105 10.088298 6.650383 7.951396 11.897956 11.497437 11.036278 9.394632 10.999716 10.680398 1.769304 0.000000 4.261105 1.016174 1.897539 1.951661 2.260634 2.803726 3.229128 4.212081 3.301950 6.479774 7.734274 4.620830 8.677340 5.213550 6.789168 4.104921 5.999300 8.391165 10.062829 9.542979 11.046508 10.817622 2.540578 2.683105 3.284489 2.774980 2.559490 3.294352 3.921174 4.678072 4.971466 4.445251 2.843049 3.808569 4.239376 8.405526 7.567952 0.000000 4.661741 4.455084 7.071095 5.234246 6.681609 7.673968 5.028793 9.027572 8.078559 2.174161 2.763475 3.423938 3.992495 1.097633 3.427708 2.167149 3.908701 4.295479 5.246537 5.681796 6.435241 6.622869 5.368300 6.896242 7.429442 7.040968 7.798307 4.628601 6.085060 9.754746 9.537402 9.019721 7.290496 8.815650 8.686773 3.409886 2.351274 5.283430 0.000000 4.552109 6.872426 9.092969 6.688185 8.170698 9.480775 5.867851 10.387228 10.382208 2.180280 2.768928 3.434890 2.914967 3.426395 1.096596 3.928437 2.167777 3.352028 3.608944 4.299038 4.504592 4.804275 6.417084 8.501644 8.389391 8.607157 9.981503 5.969752 6.496092 11.316505 10.749501 9.981626 9.932759 11.273701 10.815727 2.956845 3.825838 7.853434 4.337787 0.000000 2.788036 2.152075 4.751252 2.785797 4.207475 5.511417 2.681298 6.777183 6.175610 3.462793 4.746192 2.186684 5.848042 2.184568 3.925433 1.094809 3.451912 5.869750 7.168560 7.181151 8.281066 8.291736 3.140082 4.422654 4.968427 4.982138 5.491826 2.372227 3.776438 7.464462 7.413080 6.684505 5.581118 6.859745 6.909270 5.324117 4.703557 3.119067 2.496812 5.021696 0.000000 2.557949 5.651662 7.430444 4.997871 6.295882 7.844637 4.004899 8.513853 8.998191 3.461448 4.751712 2.167756 5.192247 3.905607 2.187309 3.438202 1.094668 5.256269 6.089044 6.190847 6.914767 6.965338 4.716630 6.628330 6.300386 7.040527 8.297958 4.410044 4.363831 9.419196 8.936447 7.938366 8.773374 9.832024 9.472058 5.034333 5.594236 6.592395 5.003113 2.517611 4.343490 0.000000 5.822617 6.619779 8.828983 6.901644 8.429263 8.866258 6.828266 9.994146 9.320605 2.812672 2.765716 4.615943 2.175852 3.431131 3.271411 4.303234 4.169039 1.096455 3.430407 2.178435 3.918082 3.444965 6.406105 9.021030 8.823795 7.898589 9.773984 6.992581 7.751989 10.962166 10.139629 9.930905 8.678232 10.312685 9.538738 3.810355 3.033847 7.391500 3.721190 3.455639 5.046947 4.895548 0.000000 8.080737 9.542163 12.052512 9.825141 11.369126 12.460283 9.167477 13.597850 13.044918 4.059427 2.756678 6.740344 2.177050 5.290078 4.437109 6.523578 5.832546 3.432956 1.097646 3.914932 2.177526 3.441778 9.648162 11.638661 11.804765 11.601108 12.894393 8.977943 9.962098 14.496487 13.932860 13.376351 12.355434 13.926775 13.456657 2.356819 3.313333 10.469315 5.479050 3.898529 7.461271 6.394946 4.338162 0.000000 7.883778 8.858408 10.823491 9.010638 10.477182 10.611443 9.007735 11.599019 11.008132 5.123439 4.742015 6.818527 3.451518 5.922888 5.244446 6.728125 6.128780 2.175701 3.913578 1.096297 3.437121 2.180029 8.331583 11.184294 10.730303 9.564148 11.809528 9.316092 9.841184 12.631759 11.544903 11.542174 10.434423 12.065608 11.017880 5.579215 5.062862 9.553583 6.193846 4.985138 7.472524 6.559589 2.505298 5.011215 0.000000 9.669829 11.214067 13.583938 11.406526 12.961218 13.759917 10.887119 14.819653 14.304171 5.900197 4.737462 8.401717 3.453818 7.163265 6.037232 8.325579 7.358390 3.917898 2.178555 3.438191 1.096233 2.179681 11.022028 13.385486 13.290188 12.796433 14.500634 10.884506 11.659577 15.799194 14.989268 14.613565 13.651713 15.274969 14.547808 4.705929 5.238760 12.096150 7.388155 5.295989 9.277207 7.737889 5.014269 2.503547 4.346438 0.000000 9.599096 10.939642 13.065147 11.074993 12.589499 12.969368 10.831210 13.951592 13.427432 6.311909 5.477851 8.444313 3.948747 7.417630 6.364197 8.417479 7.489097 3.445869 3.444581 2.183770 2.182077 1.095965 10.480333 13.200868 12.836160 11.931691 14.040088 11.037212 11.619240 14.985025 13.944096 13.817469 12.831725 14.468673 13.488892 5.921958 5.906721 11.720234 7.675575 5.745109 9.292282 7.817542 4.351032 4.348333 2.514936 2.515073 0.000000 C19H25NO2 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 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,9,22,20,21,18,19,14,15,16,17,11,5,7,6,13,10,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,19.3/rA:47OONCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s6;s6;;s10;s1;s11;s10;s10;s12s14;s12s15;s13;s13;s18;s19;s20s21;s4;s5;s5;s6;s3;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s2;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005413 0.0837820 0.0790387 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= 16653 NPrTT= 83973 LenC2= 12879 LenP2D= 39549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.45D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 249 250 250 250 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.563250411742 -942.686407026993 -0.123156615251 -942.919833099802 -0.233426072809 -942.932926315625 -0.013093215823 -942.943530403185 -0.010604087560 -942.945246253651 -0.001715850466 -942.945309077248 -0.000062823597 -942.945317147692 -0.000008070444 -942.945528080766 -0.000210933074 -942.945531130650 -0.000003049884 -942.945529805734 0.000001324916 -942.945531646073 -0.000001840339 -942.945531655896 -0.000000009823 -942.945531656838 -0.000000000941 -942.945531656927 -0.000000000090 -942.945531656925 0.000000000002 -942.945531657 16 9.380572366256e+02 -5.485748515366e+03 1.959481520176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241036 IEndB= 241036 NGot= 402653184 MDV= 402501959 LenX= 402501959 LenY= 402428618 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 142 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.45D+02 9.74D+00. AX will form 142 AO Fock derivatives at one time. 142 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.15D+02 1.71D+00. 142 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.72D-01 4.53D-02. 141 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.00D-04 5.44D-04. 75 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.36D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.16D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.35D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 647 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.139 6.236 180.095 -4.174 -5.458 174.214 474.854 4.607 304.600 -12.363 -11.732 341.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5592.400S 2017-11-12T02:58:54.000+01:00 -18.77527 -18.73781 -14.00978 -9.94782 -9.94729 -9.94554 -9.94537 -9.93911 -9.90475 -9.89691 -9.89667 -9.89595 -9.89559 -9.89520 -9.89511 -9.89402 -9.89383 -9.89108 -9.88903 -9.88858 -9.88719 -9.88133 -0.95028 -0.91511 -0.83963 -0.77026 -0.75834 -0.71705 -0.70389 -0.68566 -0.66282 -0.65955 -0.65369 -0.63026 -0.61671 -0.59056 -0.55369 -0.53729 -0.53548 -0.53002 -0.51789 -0.49948 -0.47276 -0.45132 -0.44821 -0.44112 -0.43300 -0.41529 -0.41187 -0.40410 -0.39866 -0.39570 -0.38613 -0.37691 -0.37373 -0.36859 -0.36404 -0.36189 -0.35625 -0.35306 -0.35098 -0.34514 -0.33609 -0.32362 -0.32005 -0.31365 -0.31043 -0.30536 -0.30094 -0.29637 -0.28914 -0.28209 -0.27060 -0.26379 -0.25112 -0.21589 -0.21187 -0.21009 -0.20583 -0.20089 -0.17467 -0.03064 -0.02705 -0.01858 -0.01047 0.04300 0.05569 0.07825 0.08474 0.09459 0.09705 0.09958 0.10261 0.10537 0.11209 0.11323 0.11965 0.12384 0.12748 0.13141 0.13637 0.14077 0.14394 0.14528 0.15333 0.15482 0.15678 0.16276 0.16368 0.16929 0.17351 0.17557 0.17949 0.18105 0.18475 0.19001 0.19409 0.19746 0.20176 0.21673 0.21920 0.22774 0.23194 0.23311 0.24751 0.24920 0.25880 0.26637 0.27059 0.27424 0.28125 0.28802 0.29670 0.30082 0.30361 0.30834 0.31663 0.31734 0.32780 0.32875 0.33010 0.33540 0.33879 0.34749 0.35209 0.35338 0.35610 0.36551 0.36632 0.37475 0.37731 0.38133 0.38302 0.38514 0.39360 0.39904 0.40277 0.41165 0.41499 0.41897 0.42587 0.43028 0.43652 0.44311 0.44543 0.45048 0.45450 0.46170 0.46963 0.47398 0.48580 0.49062 0.50111 0.51040 0.53281 0.53704 0.54073 0.55379 0.56130 0.59962 0.61569 0.62265 0.62713 0.63434 0.63796 0.65305 0.66027 0.66510 0.67954 0.68827 0.71844 0.72825 0.74265 0.75366 0.76374 0.79572 0.80940 0.82941 0.83715 0.86604 0.88006 0.88471 0.89397 0.90289 0.91274 0.92219 0.92359 0.93940 0.95072 0.96257 0.98010 0.98330 0.99376 1.00269 1.02132 1.02448 1.03346 1.03901 1.04947 1.05656 1.06419 1.07984 1.08465 1.09662 1.10604 1.11257 1.12289 1.13024 1.14648 1.16337 1.17272 1.18470 1.19162 1.21383 1.26257 1.26782 1.26991 1.30579 1.35293 1.37376 1.38848 1.42426 1.45570 1.47440 1.49890 1.53067 1.72512 1.82634 22.29255 22.37614 22.46083 22.49585 22.54845 22.55934 22.56715 22.58470 22.59880 22.62426 22.62825 22.64471 22.64701 22.65657 22.68817 22.71381 22.74402 22.78668 22.80781 31.47735 41.53931 41.58176 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 44 45 46 47 O O N C C 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 H H H -0.276246 -0.499647 -0.407767 0.014433 -0.475540 -0.034876 -0.358362 -0.675010 -0.686797 0.501057 -0.704879 0.325672 0.494397 -0.477877 -0.353226 -0.361139 -0.395991 -0.378299 -0.449484 -0.225962 -0.222731 -0.251805 0.215582 0.233425 0.209353 0.225152 0.275806 0.225605 0.216759 0.203665 0.220881 0.220891 0.235642 0.199078 0.214736 0.219726 0.225655 0.374761 0.227574 0.239985 0.325119 0.244910 0.246467 0.229740 0.222203 0.222227 0.225136 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 22 O O N C C C C C C C C C C C C C C C C C C C -0.276246 -0.124886 -0.131961 0.230015 -0.032762 0.190276 0.084003 -0.029574 -0.037342 0.501057 -0.259498 0.325672 0.494397 -0.250303 -0.113241 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