Gaussian 09 GINC-KIMIK2065 CBGUSER 000264941 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.2273999999999 0 1 AuxInfo=1/0/N:20,17,9,22,21,6,19,18,12,11,10,16,13,5,15,14,4,3,8,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NNC3C3C3CC3C3CC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s1;s2s7;s6;s3s5;s4;s5s11;s7;s13;s14;s8s15;s9;s14;s15;s17;s18;s19s21;s6;s6;s9;s9;s10;s1;s2;s11;s12;s13;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8848.inp" -scrdir="/scratch/" chk=000264941.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 000264941 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 14 14 12 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 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 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 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 3 7 28 4 8 29 4 10 11 6 10 12 9 23 24 8 13 16 17 25 26 27 12 30 31 14 32 15 18 16 19 33 20 34 35 21 36 22 37 38 39 40 22 41 42 1.4142 1.4145 1.0127 1.4184 1.4102 1.0119 1.4313 1.3969 1.3966 1.5045 1.4084 1.3964 1.537 1.109 1.1089 1.4625 1.3734 1.3748 1.5343 1.1076 1.1074 1.0872 1.4022 1.0879 1.0881 1.4367 1.087 1.4187 1.4239 1.436 1.4242 1.0867 1.5269 1.1077 1.1076 1.3784 1.0883 1.3783 1.0882 1.0961 1.0961 1.0958 1.4184 1.0881 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 4 4 8 1 1 4 2 2 3 6 6 10 5 5 5 9 9 23 1 1 8 2 2 7 6 6 6 17 17 25 3 3 5 4 4 12 5 5 11 7 7 14 13 13 15 14 14 16 8 8 15 9 9 9 20 20 34 14 14 21 15 15 22 17 17 17 38 38 39 18 18 22 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 7 28 28 8 29 29 4 10 10 3 11 11 10 12 12 9 23 24 23 24 24 8 13 13 7 16 16 17 25 26 25 26 26 5 27 27 12 30 30 11 31 31 14 32 32 15 18 18 16 19 19 15 33 33 20 34 35 34 35 35 21 36 36 22 37 37 38 39 40 39 40 40 22 41 41 21 42 42 121.4915 119.3087 119.1996 121.4114 119.1211 119.4675 119.5463 120.5667 119.887 119.6366 120.8471 119.5163 119.6141 120.4841 119.9005 110.7402 110.4668 110.429 109.933 110.0248 105.1062 118.9215 121.0226 120.0559 118.9925 121.1116 119.8959 111.5147 109.7002 109.757 110.0581 110.0738 105.5665 119.9758 120.4893 119.5347 119.9712 120.5359 119.493 120.7488 120.1936 119.0575 120.4563 121.4161 118.1276 119.5236 121.1908 119.2856 119.579 119.2253 121.1957 120.4893 121.3581 118.1526 111.5826 109.9305 109.9486 109.69 109.7019 105.8249 120.4107 118.9721 120.6172 120.4116 118.9542 120.6342 111.6331 111.6511 111.1958 107.319 107.3987 107.4089 120.3145 120.6405 119.045 120.3523 120.6214 119.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 7 7 28 28 3 3 28 28 8 8 29 29 4 4 29 29 1 1 10 10 1 1 4 4 2 2 3 3 10 10 10 12 12 12 6 6 12 12 6 6 10 10 5 5 5 23 23 23 24 24 24 1 1 13 13 1 1 8 8 2 2 7 7 6 6 6 25 25 25 26 26 26 4 4 30 30 7 7 32 32 13 13 18 18 13 13 15 15 14 14 19 19 14 14 16 16 9 9 9 34 34 34 35 35 35 14 14 36 36 15 15 37 37 18 18 41 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 4 4 4 4 10 10 10 10 11 11 11 11 6 6 6 6 6 6 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 10 4 10 8 13 8 13 3 11 3 11 7 16 7 16 2 11 2 11 5 27 5 27 12 30 12 30 9 23 24 9 23 24 3 27 3 27 11 31 11 31 17 25 26 17 25 26 17 25 26 2 16 2 16 14 32 14 32 15 33 15 33 20 34 35 20 34 35 20 34 35 5 31 5 31 15 18 15 18 16 19 16 19 21 36 21 36 8 33 8 33 22 37 22 37 38 39 40 38 39 40 38 39 40 22 41 22 41 21 42 21 42 19 42 19 42 -0.1106 179.9056 -179.9557 0.0605 0.0711 -179.9452 179.9164 -0.0999 -0.0542 179.9453 179.9791 -0.0214 0.0151 -179.9892 179.9816 -0.0227 0.1007 -179.8989 -179.9154 0.0851 -179.9596 0.2068 0.0567 -179.777 179.93 -0.0791 -0.0705 179.9204 87.3749 -150.5902 -34.7505 -92.2069 29.828 145.6677 -179.7975 0.0378 -0.2132 179.622 179.8103 -0.0759 0.2297 -179.6565 -179.8748 57.9353 -57.6257 57.7782 -64.4116 -179.9727 -57.5133 -179.7032 64.7357 -0.0225 179.9818 179.9937 -0.002 -179.9783 0.0203 0.0051 -179.9963 -179.9973 0.0003 -0.0017 179.996 179.9966 -58.0754 58.0408 -58.02 63.9081 -179.9757 57.93 179.8581 -64.0257 -0.0868 179.8006 179.9221 -0.1904 -0.0046 179.9963 179.9968 -0.0023 0.0009 -179.9987 180.0 0.0003 179.9989 -0.0003 -0.0002 -179.9993 0.0022 -179.9956 -179.9982 0.0041 -0.0003 179.9989 -179.9999 -0.0008 60.1117 -60.0201 -179.9668 -61.955 177.9132 57.9665 -177.7903 62.0778 -57.8688 0.0 -179.9994 179.9991 -0.0002 0.0001 179.9995 -179.9991 0.0003 0.0001 -179.9993 179.9994 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 250 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 11918 LenP2D= 37622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.45D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00282 0.00324 0.00411 0.01467 0.01500 0.01502 0.01522 0.01561 0.01680 0.01684 0.01730 0.01752 0.01764 0.01792 0.01814 0.01831 0.01969 0.01973 0.02023 0.02049 0.02075 0.02076 0.02080 0.02091 0.02105 0.02109 0.02112 0.02147 0.02155 0.02236 0.03445 0.03501 0.04052 0.04749 0.04826 0.05476 0.05488 0.05573 0.08342 0.08381 0.09263 0.12204 0.12236 0.12864 0.13846 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16016 0.16198 0.16237 0.21628 0.21802 0.21972 0.22000 0.22338 0.22602 0.23390 0.23605 0.23776 0.24039 0.24290 0.24551 0.24680 0.24895 0.24998 0.25031 0.28576 0.29166 0.29797 0.32408 0.32710 0.32746 0.32847 0.32855 0.32875 0.32978 0.33330 0.34118 0.34177 0.34275 0.35015 0.35018 0.35028 0.35041 0.35053 0.35103 0.35155 0.35187 0.35898 0.36997 0.38134 0.38162 0.39522 0.39599 0.39682 0.40827 0.41387 0.42637 0.42942 0.43311 0.44145 0.44546 0.45456 0.45584 0.45708 0.46362 0.47238 0.47603 0.48234 0.49510 0.52323 RFO step: Lambda=-3.98875150D-08. 1 2 0.00137854 0.00000087 0.00000044 0.00000004 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 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 D114 D115 D116 D117 2.66654 2.66281 1.92654 2.66829 2.66103 1.92646 2.69941 2.66267 2.66231 2.87467 2.68516 2.67286 2.93829 2.09338 2.09568 2.74153 2.63442 2.63527 2.91994 2.09514 2.09577 2.07558 2.67634 2.07314 2.07095 2.71471 2.07421 2.73755 2.70214 2.71439 2.70250 2.07410 2.91793 2.09638 2.09682 2.64910 2.07304 2.64900 2.07305 2.09061 2.09077 2.08929 2.69681 2.07050 2.07054 2.16043 2.06285 2.05989 2.15926 2.06275 2.06117 2.06413 2.12972 2.08932 2.06706 2.13609 2.08003 2.10166 2.11736 2.06361 1.97261 1.91701 1.92300 1.89580 1.89122 1.86055 2.05804 2.13553 2.08961 2.05743 2.13701 2.08875 1.96978 1.90385 1.90562 1.91444 1.91261 1.85390 2.11960 2.08036 2.08322 2.10420 2.08461 2.09436 2.10960 2.08847 2.08511 2.12067 2.08827 2.07424 2.07306 2.13340 2.07673 2.07363 2.07609 2.13346 2.12065 2.08850 2.07404 1.96916 1.90624 1.90582 1.91281 1.91224 1.85399 2.11031 2.07652 2.09635 2.11035 2.07678 2.09606 1.93716 1.93672 1.94639 1.87747 1.88170 1.88164 2.09624 2.09671 2.09024 2.09665 2.09647 2.09006 0.00555 -3.14011 -3.13998 -0.00246 -0.00446 3.13707 3.14107 -0.00058 -0.00446 -3.14072 3.14029 0.00404 0.00551 -3.13654 -3.13924 0.00189 -0.00107 3.13536 -3.13869 -0.00226 -3.13782 -0.00056 -0.00035 3.13691 3.13795 0.00136 0.00173 -3.13486 1.44241 -2.72065 -0.67615 -1.66260 0.45753 2.50202 -3.10269 0.04325 0.00343 -3.13382 3.10182 -0.04217 -0.00396 3.13524 -3.12903 1.02151 -0.99746 1.02211 -1.11054 -3.12951 -0.99262 -3.12526 1.13895 -0.00104 3.14099 3.14061 -0.00054 -3.14125 0.00017 0.00029 -3.14149 -3.14080 0.00087 0.00032 -3.14118 3.13731 -1.01403 1.00649 -1.01919 1.11266 3.13317 1.00967 3.14152 -1.12115 0.00143 -3.13778 3.13799 -0.00121 0.00018 3.14135 -3.14123 -0.00007 -0.00040 3.14098 -3.14157 -0.00020 -3.14080 0.00079 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0.00000 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00022 0.00021 0.00021 0.00021 0.00020 0.00020 0.00020 0.00019 0.00019 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00008 0.00000 0.00003 -0.00002 -0.00006 0.00003 0.00002 0.00000 -0.00002 0.00009 0.00001 0.00000 -0.00023 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00017 0.00011 0.00002 0.00012 0.00001 -0.00006 0.00002 0.00001 -0.00010 0.00000 -0.00011 0.00000 0.00002 0.00003 0.00001 0.00013 0.00001 0.00001 0.00010 -0.00002 -0.00008 0.00010 -0.00006 -0.00004 -0.00003 0.00006 -0.00003 -0.00006 0.00002 0.00004 -0.00007 0.00006 0.00001 0.00019 -0.00015 -0.00018 0.00008 0.00006 0.00000 -0.00006 0.00002 0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00005 0.00006 0.00001 -0.00006 -0.00005 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00007 0.00008 -0.00001 0.00004 -0.00009 0.00005 0.00006 0.00004 -0.00011 -0.00006 0.00008 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00008 -0.00008 0.00016 -0.00007 -0.00008 0.00015 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00020 -0.00023 0.00003 0.00020 -0.00023 -0.00080 -0.00057 -0.00009 0.00015 0.00074 0.00065 0.00003 -0.00007 0.00063 0.00053 0.00001 -0.00009 -0.00069 -0.00053 -0.00006 0.00009 0.00011 0.00021 -0.00012 -0.00002 -0.00029 -0.00015 -0.00006 0.00008 0.00018 0.00003 0.00008 -0.00007 -0.00216 -0.00203 -0.00223 -0.00229 -0.00217 -0.00236 -0.00006 -0.00020 0.00007 -0.00007 0.00012 0.00020 -0.00001 0.00008 0.00043 0.00038 0.00038 0.00044 0.00040 0.00039 0.00036 0.00032 0.00032 0.00000 -0.00015 0.00010 -0.00005 0.00016 0.00012 0.00006 0.00002 -0.00016 -0.00012 0.00000 0.00004 0.00023 0.00026 0.00024 0.00029 0.00033 0.00030 0.00020 0.00024 0.00021 -0.00007 -0.00015 0.00008 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00052 0.00052 0.00053 0.00048 0.00048 0.00049 0.00049 0.00049 0.00050 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 2.66646 2.66281 1.92656 2.66827 2.66097 1.92649 2.69943 2.66267 2.66229 2.87476 2.68517 2.67286 2.93805 2.09339 2.09570 2.74156 2.63440 2.63527 2.91997 2.09516 2.09579 2.07561 2.67636 2.07315 2.07095 2.71474 2.07421 2.73738 2.70225 2.71441 2.70262 2.07411 2.91788 2.09640 2.09683 2.64900 2.07303 2.64889 2.07304 2.09063 2.09081 2.08930 2.69694 2.07051 2.07055 2.16053 2.06283 2.05982 2.15936 2.06269 2.06113 2.06410 2.12979 2.08929 2.06700 2.13610 2.08007 2.10159 2.11741 2.06363 1.97280 1.91685 1.92282 1.89588 1.89127 1.86055 2.05798 2.13555 2.08965 2.05739 2.13706 2.08874 1.96978 1.90390 1.90568 1.91445 1.91254 1.85385 2.11959 2.08033 2.08326 2.10417 2.08463 2.09437 2.10961 2.08849 2.08509 2.12060 2.08835 2.07424 2.07310 2.13331 2.07678 2.07370 2.07613 2.13335 2.12058 2.08857 2.07403 1.96915 1.90627 1.90580 1.91283 1.91225 1.85397 2.11024 2.07644 2.09650 2.11027 2.07670 2.09621 1.93718 1.93674 1.94638 1.87745 1.88169 1.88163 2.09626 2.09691 2.09001 2.09668 2.09667 2.08983 0.00475 -3.14068 -3.14007 -0.00231 -0.00372 3.13772 3.14110 -0.00065 -0.00383 -3.14019 3.14030 0.00395 0.00483 -3.13707 -3.13930 0.00199 -0.00096 3.13557 -3.13881 -0.00228 -3.13811 -0.00071 -0.00041 3.13699 3.13813 0.00139 0.00181 -3.13493 1.44025 -2.72268 -0.67838 -1.66489 0.45536 2.49967 -3.10275 0.04305 0.00350 -3.13389 3.10194 -0.04196 -0.00397 3.13531 -3.12860 1.02189 -0.99708 1.02254 -1.11014 -3.12912 -0.99226 -3.12494 1.13927 -0.00104 3.14085 3.14070 -0.00060 -3.14109 0.00028 0.00035 -3.14147 -3.14096 0.00076 0.00032 -3.14114 3.13754 -1.01376 1.00673 -1.01890 1.11299 3.13348 1.00987 -3.14143 -1.12094 0.00136 -3.13793 3.13807 -0.00121 0.00017 3.14131 -3.14120 -0.00006 -0.00045 3.14096 3.14159 -0.00019 -3.14078 0.00079 0.00036 -3.14126 0.00020 -3.14152 -3.14120 0.00026 -0.00019 3.14156 3.14121 -0.00023 1.04361 -1.04306 -3.14113 -1.08459 3.11193 1.01386 -3.11240 1.08412 -1.01395 -0.00014 3.14158 3.14148 0.00001 0.00041 -3.14119 -3.14134 0.00025 -0.00025 3.14135 3.14122 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.005508 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.657991e-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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 3 7 28 4 8 29 4 10 11 6 10 12 9 23 24 8 13 16 17 25 26 27 12 30 31 14 32 15 18 16 19 33 20 34 35 21 36 22 37 38 39 40 22 41 42 1.4111 1.4091 1.0195 1.412 1.4082 1.0194 1.4285 1.409 1.4088 1.5212 1.4209 1.4144 1.5549 1.1078 1.109 1.4508 1.3941 1.3945 1.5452 1.1087 1.109 1.0983 1.4163 1.0971 1.0959 1.4366 1.0976 1.4486 1.4299 1.4364 1.4301 1.0976 1.5441 1.1094 1.1096 1.4018 1.097 1.4018 1.097 1.1063 1.1064 1.1056 1.4271 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 4 4 8 1 1 4 2 2 3 6 6 10 5 5 5 9 9 23 1 1 8 2 2 7 6 6 6 17 17 25 3 3 5 4 4 12 5 5 11 7 7 14 13 13 15 14 14 16 8 8 15 9 9 9 20 20 34 14 14 21 15 15 22 17 17 17 38 38 39 18 18 22 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 7 28 28 8 29 29 4 10 10 3 11 11 10 12 12 9 23 24 23 24 24 8 13 13 7 16 16 17 25 26 25 26 26 5 27 27 12 30 30 11 31 31 14 32 32 15 18 18 16 19 19 15 33 33 20 34 35 34 35 35 21 36 36 22 37 37 38 39 40 39 40 40 22 41 41 21 42 42 123.7838 118.1927 118.0232 123.7163 118.1869 118.0966 118.2661 122.0242 119.7093 118.4336 122.3888 119.1769 120.4162 121.3156 118.2362 113.0223 109.8363 110.1798 108.6211 108.3588 106.6017 117.9169 122.3571 119.726 117.882 122.4415 119.6765 112.8603 109.0825 109.1841 109.6896 109.5843 106.2206 121.444 119.1956 119.3599 120.5619 119.4396 119.9979 120.8713 119.6604 119.4681 121.5055 119.649 118.8455 118.7775 122.2349 118.9876 118.8105 118.9514 122.2381 121.5041 119.662 118.8339 112.8246 109.2197 109.1952 109.5958 109.5635 106.226 120.9121 118.9761 120.1118 120.9139 118.9907 120.0953 110.9908 110.9659 111.5199 107.571 107.8132 107.8102 120.1056 120.1324 119.762 120.1293 120.1192 119.7516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 7 7 28 28 3 3 28 28 8 8 29 29 4 4 29 29 1 1 10 10 1 1 4 4 2 2 3 3 10 10 10 12 12 12 6 6 12 12 6 6 10 10 5 5 5 23 23 23 24 24 24 1 1 13 13 1 1 8 8 2 2 7 7 6 6 6 25 25 25 26 26 26 4 4 30 30 7 7 32 32 13 13 18 18 13 13 15 15 14 14 19 19 14 14 16 16 9 9 9 34 34 34 35 35 35 14 14 36 36 15 15 37 37 18 18 41 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 4 4 4 4 10 10 10 10 11 11 11 11 6 6 6 6 6 6 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 10 4 10 8 13 8 13 3 11 3 11 7 16 7 16 2 11 2 11 5 27 5 27 12 30 12 30 9 23 24 9 23 24 3 27 3 27 11 31 11 31 17 25 26 17 25 26 17 25 26 2 16 2 16 14 32 14 32 15 33 15 33 20 34 35 20 34 35 20 34 35 5 31 5 31 15 18 15 18 16 19 16 19 21 36 21 36 8 33 8 33 22 37 22 37 38 39 40 38 39 40 38 39 40 22 41 22 41 21 42 21 42 19 42 19 0.3182 -179.9149 -179.9078 -0.1408 -0.2557 179.7409 179.9699 -0.0335 -0.2557 -179.9499 179.9255 0.2314 0.3159 -179.7104 -179.8652 0.1086 -0.061 179.6432 -179.8336 -0.1294 -179.7838 -0.032 -0.0201 179.7316 179.7913 0.0779 0.0993 -179.614 82.644 -155.8817 -38.7406 -95.2599 26.2143 143.3555 -177.7708 2.4779 0.1967 -179.5546 177.7214 -2.4159 -0.2269 179.6358 -179.2802 58.5281 -57.1503 58.5624 -63.6293 -179.3077 -56.8727 -179.0643 65.2573 -0.0598 179.9656 179.9435 -0.031 -179.9802 0.0096 0.0164 -179.9939 -179.9547 0.0501 0.0186 -179.9766 179.7546 -58.0994 57.6676 -58.3953 63.7506 179.5176 57.8499 -180.0042 -64.2372 0.0817 -179.7813 179.7934 -0.0696 0.0104 179.9858 -179.9794 -0.004 -0.0227 179.965 180.0011 -0.0112 -179.9543 0.0454 0.021 -179.9793 0.0082 -179.9965 -179.979 0.0162 -0.0115 179.9975 179.9757 -0.0152 59.7645 -59.7925 -180.0035 -62.1697 178.2734 58.0623 -178.3558 62.0872 -58.1239 -0.0081 179.9992 179.9922 -0.0005 0.0248 -179.9769 -179.9844 0.0139 -0.015 179.9867 179.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:20,17,9,22,21,6,19,18,12,11,10,16,13,5,15,14,4,3,8,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NNC3C3C3CC3C3CC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s1;s2s7;s6;s3s5;s4;s5s11;s7;s13;s14;s8s15;s9;s14;s15;s17;s18;s19s21;s6;s6;s9;s9;s10;s1;s2;s11;s12;s13;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830068 0.000000 1.414214 2.463396 0.000000 2.458617 1.418445 1.431262 0.000000 3.727365 4.232215 2.429145 2.813837 0.000000 4.959326 5.736702 3.802834 4.318327 1.504496 0.000000 1.414483 2.475245 2.467925 2.859162 4.897069 6.240035 0.000000 2.477994 1.410217 2.861462 2.466930 5.103068 6.573595 1.462478 0.000000 5.595929 6.440474 4.534881 5.067849 2.502710 1.536973 6.869220 7.239735 0.000000 2.441440 3.738318 1.396909 2.447933 1.408360 2.518153 3.742001 4.258327 3.307194 0.000000 3.730300 2.448271 2.443081 1.396610 2.432730 3.812127 4.255678 3.742545 4.577371 2.815403 0.000000 4.216564 3.727480 2.802402 2.423474 1.396393 2.518920 5.093165 4.890401 3.354006 2.427776 1.402181 0.000000 2.426825 3.728017 3.723421 4.232572 6.127580 7.386055 1.373423 2.457057 7.961913 4.868264 5.629101 6.435161 0.000000 3.744106 4.244125 4.907253 5.109303 7.336364 8.669000 2.439443 2.834282 9.248956 6.158826 6.476212 7.462865 1.436730 0.000000 4.246592 3.741335 5.110503 4.907132 7.471712 8.905391 2.832471 2.440377 9.519627 6.476267 6.161463 7.330514 2.466963 1.418732 0.000000 3.731398 2.425330 4.236200 3.725492 6.447592 7.929623 2.456236 1.374774 8.577202 5.633084 4.873591 6.125067 2.835575 2.467033 1.436008 0.000000 6.971303 7.947644 5.972989 6.558706 3.868294 2.538918 8.295149 8.735269 1.534317 4.665097 6.011462 4.704519 9.332524 10.660905 10.997153 10.083531 0.000000 4.918882 5.667889 6.187522 6.504056 8.606713 9.878129 3.742716 4.257899 10.421076 7.360316 7.881382 8.824861 2.492076 1.423856 2.452847 3.765526 11.786267 0.000000 5.670733 4.917147 6.506085 6.188781 8.835230 10.287159 4.256462 3.744107 10.894120 7.882433 7.365372 8.603175 3.765626 2.452425 1.424243 2.491845 12.384062 2.810611 0.000000 7.854353 8.837440 6.939327 7.511481 5.034343 3.898060 9.133714 9.584886 2.531639 5.721778 6.995002 5.780520 10.114330 11.419573 11.773331 10.896125 1.526929 12.501832 13.136689 0.000000 6.149449 6.465437 7.339187 7.475945 9.768301 11.093657 4.871331 5.081286 11.644030 8.579242 8.811270 9.862352 3.749375 2.431938 2.816008 4.251946 13.043390 1.378402 2.426379 13.747634 0.000000 6.467608 6.147182 7.476626 7.339337 9.870432 11.279419 5.079440 4.872534 11.860237 8.809916 8.582719 9.762710 4.251735 2.815078 2.432205 3.748946 13.319697 2.426001 1.378308 14.042933 1.418387 0.000000 5.797820 6.214738 4.551701 4.819874 2.158742 1.108986 7.008166 7.188622 2.180441 3.390259 4.048326 2.668654 8.210680 9.442604 9.573798 8.510318 2.770682 10.694304 10.923841 4.192633 11.871358 11.976078 0.000000 4.997120 6.210821 4.046612 4.820524 2.158178 1.108873 6.352754 6.882232 2.181533 2.680167 4.543270 3.369384 7.379830 8.726066 9.107703 8.251451 2.769972 9.850443 10.513432 4.192720 11.117362 11.419401 1.760797 0.000000 5.880070 6.279926 4.719829 4.971044 2.734600 2.176385 7.029124 7.203816 1.107560 3.703506 4.295260 3.137366 8.193743 9.391947 9.519966 8.485251 2.178641 10.621449 10.845768 2.768308 11.778431 11.880862 2.544005 3.096719 0.000000 5.088385 6.273412 4.231575 4.969247 2.732966 2.176991 6.372015 6.894803 1.107393 3.063750 4.763374 3.751128 7.356829 8.667174 9.047413 8.222303 2.178717 9.767064 10.428655 2.767775 11.013932 11.315622 3.096366 2.548241 1.763885 0.000000 2.682439 4.622013 2.162018 3.439063 2.162151 2.712010 4.093275 4.905643 3.350142 1.087153 3.902493 3.409045 4.998579 6.386318 6.919576 6.259593 4.508977 7.452683 8.343366 5.530033 8.747069 9.143647 3.710017 2.484183 4.004192 2.901561 0.000000 1.012664 3.842727 2.104181 3.372110 4.040145 5.047631 2.103295 3.394922 5.615807 2.639751 4.541455 4.799695 2.632699 4.062581 4.836646 4.550591 6.873040 5.028086 6.239857 7.724776 6.349866 6.870786 5.972843 4.895052 6.057778 4.994082 2.449766 0.000000 3.841938 1.011906 3.374284 2.105462 4.812749 6.298472 3.393295 2.101581 6.992300 4.547427 2.645829 4.039707 4.549478 4.837561 4.063971 2.635041 8.492612 6.240698 5.031081 9.365301 6.872929 6.352377 6.647280 6.872301 6.704584 6.925540 5.501530 4.854587 0.000000 4.617464 2.691338 3.436528 2.162859 3.411924 4.674803 4.906577 4.097409 5.381550 3.903197 1.087899 2.156763 6.260282 6.924857 6.394494 5.008755 6.766378 8.348147 7.463898 7.698114 9.151320 8.757032 4.733872 5.477381 4.940981 5.656536 4.990227 5.498497 2.459282 0.000000 5.304655 4.597775 3.890516 3.402692 2.159231 2.730182 6.153669 5.850591 3.447726 3.416334 2.152258 1.088129 7.505160 8.495634 8.285766 7.022048 4.598084 9.872065 9.513031 5.652805 10.877121 10.714158 2.471003 3.698094 3.042560 4.102870 4.309938 5.874124 4.736272 2.466267 0.000000 2.684126 4.622085 4.093892 4.890944 6.371530 7.484978 2.150387 3.457382 8.011080 5.014745 6.265256 6.891655 1.086985 2.172145 3.438502 3.922317 9.287872 2.699069 4.621989 10.039177 4.071965 4.866512 8.378504 7.341450 8.364491 7.321082 4.906269 2.458772 5.510254 7.008765 7.978636 0.000000 4.625074 2.683518 4.895357 4.097409 6.906344 8.409624 3.456327 2.150741 9.063326 6.271235 5.023141 6.372473 3.922009 3.438321 2.171518 1.086669 10.583527 4.621803 2.698998 11.392492 4.866766 4.071765 8.890464 8.829179 8.862526 8.798109 7.010118 5.511464 2.462626 4.919905 7.159214 5.008569 0.000000 7.591136 8.299028 6.475868 6.899144 4.167037 2.771769 8.887614 9.206914 2.177121 5.188682 6.163601 4.786198 9.998197 11.299108 11.545010 10.546078 1.107710 12.478510 12.917632 2.167557 13.711077 13.914515 2.540950 3.091886 2.542847 3.096104 5.172117 7.579271 8.753957 6.806695 4.448665 10.022457 10.969093 0.000000 6.994838 8.294308 6.128576 6.897993 4.165829 2.771744 8.376812 8.966993 2.177294 4.752335 6.499195 5.209902 9.323611 10.703402 11.158122 10.335587 1.107631 11.758746 12.569140 2.167650 13.059286 13.434544 3.094010 2.540245 3.096205 2.544007 4.372788 6.757902 8.924861 7.343710 5.232600 9.168243 10.917317 1.767210 0.000000 5.030025 6.276185 6.394892 6.930161 8.756725 9.925590 4.076639 4.891205 10.431851 7.433320 8.326100 9.139050 2.709263 2.170919 3.433643 4.634716 11.723295 1.088284 3.898885 12.413815 2.147638 3.418334 10.796834 9.794810 10.727458 9.713890 7.365884 4.917649 6.958023 8.903177 10.212258 2.459633 5.570209 12.469985 11.608172 0.000000 6.279166 5.028880 6.933192 6.397341 9.151603 10.637296 4.889829 4.077782 11.256726 8.329166 7.440659 8.755919 4.634720 3.433227 2.171027 2.708978 12.769991 3.898829 1.088228 13.527129 3.418648 2.147685 11.197125 10.949590 11.118550 10.865863 8.900555 6.957762 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0.83810 -0.05450 -0.08129 0.17921 1.17429 0.81400 0.75998 0.30351 0.84553 0.91684 0.84333 -0.07677 -0.06008 0.18423 1.17435 0.81395 0.75508 0.37000 0.90896 0.91092 0.78334 -0.22116 -0.26137 0.16049 1.17424 0.81414 0.72087 0.69198 0.88136 0.91958 0.88532 0.11483 0.23719 0.14643 1.17432 0.81394 0.76215 0.29470 0.85356 0.91507 0.82754 -0.05800 -0.09727 0.17997 1.17432 0.81394 0.76238 0.29401 0.89951 0.86659 0.83118 -0.08292 -0.06344 0.17659 1.17432 0.81421 0.72826 0.60032 0.87381 0.90825 0.87335 0.08735 0.18729 0.11384 1.17425 0.81400 0.73938 0.57295 0.91142 0.92518 0.82759 0.14019 0.27437 0.27544 1.17427 0.81407 0.74314 0.54597 0.91910 0.92098 0.81502 0.06815 0.17322 0.26484 1.17432 0.81405 0.74705 0.54190 0.92272 0.91808 0.80017 0.18501 0.11713 0.24963 1.17422 0.81401 0.73640 0.59095 0.91377 0.92186 0.83409 0.21462 0.22036 0.27648 1.17431 0.81383 0.75471 0.42014 0.92103 0.91433 0.79174 -0.09306 -0.29351 0.16440 1.17431 0.81383 0.75489 0.42033 0.92572 0.90970 0.79123 -0.08078 -0.30808 0.16548 1.17421 0.81401 0.73634 0.58972 0.91182 0.92295 0.83544 0.19905 0.23497 0.27573 1.17429 0.81428 0.72505 0.59854 0.87299 0.90693 0.88154 0.09630 0.16673 0.10813 1.17433 0.81401 0.75184 0.52800 0.92613 0.92575 0.78445 0.08083 0.20105 0.25513 1.17433 0.81401 0.75181 0.52793 0.91903 0.93333 0.78403 0.07134 0.21123 0.25428 1.17423 0.81434 0.72626 0.67387 0.91553 0.91612 0.88745 0.21653 0.22210 0.16204 1.17437 0.81413 0.75256 0.51801 0.93696 0.91325 0.77722 0.08624 0.05069 0.23136 1.17437 0.81413 0.75266 0.51810 0.94114 0.90889 0.77703 0.14009 -0.00906 0.23672 0.51351 0.27956 0.51387 0.28383 0.51394 0.27607 0.51470 0.27842 0.52000 0.23774 0.49863 0.19996 0.49902 0.20232 0.51954 0.25225 0.52002 0.24036 0.51940 0.24155 0.51948 0.24177 0.51488 0.28762 0.51500 0.28898 0.52136 0.23824 0.52135 0.23811 0.51486 0.27012 0.51497 0.27111 0.51557 0.26572 0.52035 0.25249 0.52031 0.25269 -1.9463 0.1434 -0.0637 1.9526 -128.4364 -111.4592 -137.6686 2.4574 2.1093 7.3590 -2.5817 14.3955 -11.8138 2.4574 2.1093 7.3590 61.0960 27.4784 -6.6042 39.4851 11.4187 0.2008 10.8232 1.8487 -0.7043 5.8342 -13581.6983 -1221.0582 -415.8884 -158.9105 166.6130 -107.8357 56.5887 17.8033 2.8291 -2453.6302 -2563.7878 -310.2402 77.5710 13.3830 -7.8056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:20,17,9,22,21,6,19,18,12,11,10,16,13,5,15,14,4,3,8,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NNC3C3C3CC3C3CC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s1;s2s7;s6;s3s5;s4;s5s11;s7;s13;s14;s8s15;s9;s14;s15;s17;s18;s19s21;s6;s6;s9;s9;s10;s1;s2;s11;s12;s13;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769014 0.000000 1.411072 2.440288 0.000000 2.437364 1.412000 1.428466 0.000000 3.768665 4.269866 2.468451 2.858359 0.000000 5.020023 5.790290 3.857428 4.378984 1.521208 0.000000 1.409100 2.449149 2.487561 2.872415 4.955969 6.311807 0.000000 2.450402 1.408156 2.875049 2.486766 5.164545 6.648378 1.450757 0.000000 5.649465 6.524129 4.598216 5.161310 2.565498 1.554874 6.935813 7.326758 0.000000 2.466800 3.730076 1.409024 2.453750 1.420927 2.553776 3.775047 4.284048 3.348934 0.000000 3.723321 2.471783 2.446940 1.408834 2.462125 3.862508 4.281147 3.777118 4.688143 2.813602 0.000000 4.236231 3.760588 2.825480 2.453500 1.414415 2.559543 5.137976 4.940246 3.468442 2.433369 1.416257 0.000000 2.455945 3.724455 3.763919 4.266474 6.204975 7.474756 1.394073 2.460451 8.033123 4.922372 5.675219 6.500444 0.000000 3.773137 4.271592 4.957420 5.160859 7.425837 8.768057 2.469871 2.864367 9.334092 6.219844 6.541108 7.543309 1.436562 0.000000 4.271839 3.773048 5.162410 4.956838 7.566474 9.013084 2.863620 2.470097 9.627705 6.540846 6.223382 7.410282 2.483142 1.448650 0.000000 3.725674 2.456504 4.269544 3.764656 6.529382 8.025003 2.460220 1.394522 8.684964 5.678555 4.928052 6.194750 2.832442 2.483420 1.436393 0.000000 7.043242 8.043841 6.052276 6.664981 3.941666 2.582998 8.375030 8.834418 1.545166 4.727702 6.133623 4.826883 9.415456 10.755367 11.116314 10.202932 0.000000 4.965773 5.701447 6.247675 6.562788 8.703971 9.984468 3.784538 4.293982 10.505151 7.432289 7.953036 8.912832 2.509920 1.429912 2.480113 3.785177 11.878449 0.000000 5.701875 4.966374 6.564836 6.248009 8.938247 10.403010 4.293416 3.785027 11.011773 7.953554 7.438020 8.692277 3.784934 2.479814 1.430102 2.509977 12.512089 2.833880 0.000000 7.929339 8.961125 7.033099 7.646008 5.138882 3.963446 9.216552 9.698964 2.573486 5.799068 7.160718 5.948632 10.189614 11.507754 11.897011 11.029804 1.544105 12.579779 13.269670 0.000000 6.214746 6.525119 7.420993 7.556315 9.889425 11.224671 4.933464 5.139579 11.756654 8.673348 8.904778 9.972642 3.788268 2.463602 2.852844 4.288922 13.163862 1.401842 2.451507 13.855829 0.000000 6.524957 6.214975 7.557428 7.420538 9.993922 11.414300 5.138793 4.933830 11.987650 8.902951 8.677566 9.873936 4.288498 2.852254 2.463743 3.788243 13.456035 2.451263 1.401788 14.175993 1.427091 0.000000 5.868059 6.275129 4.611894 4.880585 2.164460 1.107771 7.092360 7.272619 2.178250 3.429906 4.087952 2.686159 8.316139 9.559235 9.693641 8.615582 2.804375 10.820413 11.052362 4.243333 12.021231 12.126856 0.000000 5.083161 6.263691 4.114684 4.882637 2.169755 1.108985 6.442265 6.965714 2.175706 2.734266 4.584659 3.394981 7.489543 8.842086 9.229982 8.355173 2.787347 9.977059 10.642614 4.227928 11.267507 11.569951 1.777362 0.000000 5.921825 6.378457 4.779267 5.073705 2.799598 2.184957 7.091530 7.295811 1.108703 3.735129 4.427939 3.274899 8.258152 9.474629 9.628205 8.599178 2.184296 10.700175 10.965511 2.810127 11.887015 12.007961 2.525959 3.090094 0.000000 5.125148 6.344291 4.281063 5.054026 2.790648 2.186523 6.419810 6.966847 1.109033 3.091965 4.870769 3.862372 7.404508 8.728880 9.138077 8.314631 2.183185 9.825751 10.528824 2.804330 11.102580 11.422319 3.092710 2.535481 1.773728 0.000000 2.703506 4.606488 2.168303 3.445989 2.180776 2.752954 4.111087 4.918320 3.372053 1.098350 3.911924 3.429929 5.033793 6.425829 6.969190 6.291032 4.557115 7.503206 8.398995 5.580274 8.820866 9.218352 3.765008 2.552748 4.013583 2.894992 0.000000 1.019478 3.788491 2.095165 3.354387 4.070497 5.097052 2.091594 3.369228 5.642924 2.656438 4.535575 4.816175 2.648775 4.078646 4.858100 4.543150 6.920344 5.064495 6.267355 7.765398 6.407101 6.921901 6.037845 4.975020 6.070200 4.996906 2.457873 0.000000 3.788447 1.019439 3.356567 2.095911 4.852589 6.357311 3.368625 2.091486 7.092829 4.542907 2.664146 4.071165 4.543069 4.859465 4.080466 2.650921 8.606665 6.268748 5.067318 9.514877 6.924170 6.409620 6.709063 6.927214 6.824791 7.016395 5.493963 4.807921 0.000000 4.604201 2.714758 3.441583 2.169714 3.452857 4.740318 4.922121 4.121002 5.519627 3.910647 1.097056 2.182414 6.295593 6.979016 6.439928 5.049515 6.918080 8.408521 7.520568 7.902804 9.231259 8.836862 4.786329 5.529084 5.109691 5.791976 5.008963 5.490332 2.474093 0.000000 5.331975 4.643803 3.921337 3.440203 2.176160 2.769639 6.205617 5.908683 3.587433 3.430708 2.175735 1.095897 7.577729 8.584056 8.372286 7.100045 4.746629 9.967763 9.609446 5.861098 10.994965 10.832948 2.471447 3.713395 3.223422 4.239823 4.341070 5.899466 4.781491 2.503868 0.000000 2.701557 4.606188 4.110800 4.906140 6.418808 7.540846 2.159194 3.457928 8.037672 5.042449 6.291356 6.932530 1.097622 2.188593 3.474530 3.930064 9.325087 2.740066 4.664230 10.060384 4.135910 4.927352 8.455127 7.421317 8.382422 7.319870 4.911680 2.458607 5.497524 7.029634 8.027280 0.000000 4.607854 2.703282 4.910352 4.113334 6.966990 8.485817 3.457868 2.159689 9.162643 6.297557 5.052002 6.416887 3.930008 3.474571 2.188267 1.097566 10.695194 4.664236 2.739850 11.526710 4.927494 4.135635 8.971928 8.912212 8.970835 8.887091 7.028602 5.498160 2.462299 4.932192 7.210953 5.027630 0.000000 7.667421 8.397629 6.556091 7.002752 4.229467 2.808216 8.974827 9.310769 2.178710 5.249823 6.276888 4.894179 10.092925 11.406290 11.672124 10.671289 1.109359 12.585735 13.054303 2.182644 13.845979 14.062573 2.573159 3.107979 2.536921 3.096145 5.227170 7.636006 8.868179 6.949165 4.579103 10.074962 11.082867 0.000000 7.066986 8.368662 6.198828 6.985253 4.219473 2.804507 8.451040 9.052313 2.178565 4.809592 6.593528 5.301788 9.404371 10.792037 11.268450 10.440505 1.109590 11.848591 12.687018 2.182399 13.176065 13.563301 3.126084 2.550051 3.096772 2.538568 4.422639 6.810720 9.013537 7.462203 5.340323 9.206936 11.012405 1.774762 0.000000 5.092299 6.313029 6.463185 6.995967 8.858419 10.034886 4.128409 4.933790 10.509597 7.513103 8.404261 9.233313 2.739536 2.183548 3.471677 4.663402 11.807973 1.097003 3.930884 12.476440 2.170621 3.447633 10.928390 9.926805 10.797313 9.763149 7.422681 4.968398 6.991543 8.971672 10.314273 2.511002 5.619868 12.572315 11.693540 0.000000 6.314150 5.093793 6.999199 6.464925 9.263555 10.763289 4.933638 4.129262 11.393085 8.407353 7.521678 8.852899 4.663418 3.471599 2.183884 2.739946 12.917423 3.930890 1.097009 13.686237 3.447693 2.170401 11.333225 11.086029 11.260172 10.987202 8.965343 6.990966 4.972215 7.443358 9.692686 5.620053 2.511179 13.393696 13.162378 5.027893 0.000000 8.171441 8.905023 7.199884 7.635992 5.304462 4.288657 9.381296 9.724475 2.839751 6.075181 7.041253 5.884097 10.413470 11.668487 11.945657 11.011525 2.198184 12.788197 13.279787 1.106302 14.012503 14.240699 4.466476 4.796599 2.624452 3.164148 6.030709 8.124308 9.366298 7.669687 5.688900 10.381059 11.424467 2.549248 3.108706 12.762904 13.624952 0.000000 7.607588 8.877721 6.874277 7.619954 5.296309 4.285866 8.878689 9.476050 2.839624 5.696739 7.326597 6.229128 9.743766 11.065445 11.549473 10.786950 2.197935 12.059333 12.917075 1.106390 13.347280 13.745278 4.807761 4.452783 3.172064 2.617855 5.344092 7.349369 9.505023 8.140151 6.321164 9.535977 11.355984 3.108646 2.548014 11.893221 13.396597 1.785224 0.000000 8.925110 10.012790 8.041342 8.677391 6.076539 4.781500 10.239075 10.752891 3.537438 6.761168 8.159201 6.895780 11.190207 12.529746 12.952372 12.095196 2.204334 13.578999 14.334187 1.105606 14.873515 15.225989 4.931605 4.912261 3.826311 3.821622 6.479484 8.712853 10.566316 8.888124 6.735085 11.015643 12.599931 2.530471 2.530474 13.436639 14.763318 1.787350 1.787387 0.000000 7.130677 7.603499 8.389617 8.600315 10.853472 12.150422 5.908661 6.210254 12.655638 9.597435 9.962411 10.998166 4.676466 3.456152 3.948471 5.384581 14.030997 2.169727 3.440116 14.692093 1.095659 2.188469 12.975711 12.143363 12.822365 11.958361 9.668441 7.222783 8.018528 10.313725 12.033148 4.840706 6.006164 14.747937 14.000716 2.502217 4.347775 14.880917 14.136588 15.693026 0.000000 7.603400 7.131052 8.601642 8.389499 11.020944 12.457925 6.209471 5.908984 13.031944 9.961111 9.602707 10.840196 5.384178 3.947903 3.456234 4.676355 14.511226 3.439908 2.169554 15.220810 2.188374 1.095680 13.147869 12.634677 13.019473 12.477753 10.301239 8.016301 7.225538 9.685967 11.771462 6.006067 4.840300 15.104819 14.637893 4.347827 2.501685 15.257884 14.793376 16.277805 2.514694 0.000000 0.9103139 0.0970536 0.0903409 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14878 NPrTT= 75988 LenC2= 11846 LenP2D= 37345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.52D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -882.037208457509 -882.082211536619 -0.045003079111 -882.292407549137 -0.210196012517 -881.862979396464 0.429428152673 -882.440151938477 -0.577172542013 -882.467403557240 -0.027251618763 -882.468292897726 -0.000889340486 -882.468350801754 -0.000057904028 -882.468359732573 -0.000008930819 -882.468265819782 0.000093912791 -882.468278523229 -0.000012703447 -882.468276025074 0.000002498155 -882.468278772436 -0.000002747362 -882.468278866357 -0.000000093921 -882.468278867628 -0.000000001271 -882.468278867788 -0.000000000160 -882.468278867789 -0.000000000001 -882.468278868 17 8.785549908565e+02 -5.217874189460e+03 1.872628259095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. -7.65739653e-01 5.64370572e-02 -2.50781175e-02 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 7 7 6 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 0.004136013 0.020335613 0.005369534 -0.006113353 -0.020452319 -0.005834156 0.009728181 -0.004672947 0.000815875 0.011078025 0.000937935 0.001522083 -0.007569504 -0.004828200 -0.009210681 -0.001280891 0.001516747 -0.004701044 -0.015902072 0.006304428 -0.000270258 -0.014942456 -0.000768277 -0.001962290 -0.004323546 -0.001370354 -0.001445954 -0.000856035 0.006236550 0.001934593 -0.001160273 0.001267306 0.001068363 -0.002343582 0.007285209 0.001971739 0.016636008 0.000948151 0.002164671 -0.005763208 -0.016882362 -0.004797831 0.000422514 0.017755462 0.004410354 0.014572649 -0.007180443 -0.000085760 -0.001042374 -0.000370551 0.000242710 -0.011324210 -0.003554044 -0.002159546 -0.009521860 0.007457359 0.000720715 -0.005557862 -0.002421944 0.000984741 0.014846602 -0.000380734 0.001619801 0.014114513 -0.005061233 0.000380628 -0.000296888 0.000222377 0.002685015 -0.000122897 -0.001973379 0.001906407 -0.000569482 0.001196981 -0.000337476 0.000373402 -0.001219854 -0.000683659 -0.000092758 -0.006332303 -0.002283542 -0.000645204 -0.004590011 -0.001226330 0.001189951 0.005114061 0.001389921 0.002796064 0.005257874 0.001510859 -0.004753485 0.002546703 -0.000694986 -0.002895567 -0.005798332 -0.001763218 -0.000688934 0.006689335 0.001557209 0.000353033 0.001480039 -0.000142134 0.001207656 -0.000763167 -0.000794123 -0.000909346 -0.005448272 -0.001448236 0.001025187 0.005462896 0.001453853 0.000176831 0.005136452 0.004241328 0.004200114 -0.004960086 0.001722712 -0.006538186 -0.002498706 -0.000399657 0.003709856 -0.003740553 -0.000494168 0.004647373 0.002116594 0.001061937 0.020452319 0.006029007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.475391347417 -882.475456026403 -0.000064678986 -882.475455559428 0.000000466976 -882.475456196642 -0.000000637215 -882.475456225408 -0.000000028765 -882.475456230272 -0.000000004864 -882.475456230694 -0.000000000422 -882.475456230706 -0.000000000012 -882.475456230763 -0.000000000057 -882.475456231 9 8.778400722355e+02 -5.190760234617e+03 1.859427420393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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 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 -14.035825 -14.035216 -9.955666 -9.955449 -9.952627 -9.951056 -9.906983 -9.906765 -9.905538 -9.903454 -9.900519 -9.897934 -9.897600 -9.895705 -9.893645 -9.893180 -9.893030 -9.892763 -9.892669 -9.889529 -9.888245 -9.880100 -0.904493 -0.854962 -0.790532 -0.769942 -0.736101 -0.716342 -0.698948 -0.685647 -0.675976 -0.655837 -0.641748 -0.631716 -0.596224 -0.579475 -0.563337 -0.544381 -0.533016 -0.516273 -0.510658 -0.495190 -0.489938 -0.480633 -0.455233 -0.442469 -0.421832 -0.406416 -0.400390 -0.396509 -0.392469 -0.390068 -0.383432 -0.381682 -0.376431 -0.365570 -0.360933 -0.352555 -0.341602 -0.338222 -0.332357 -0.323172 -0.316929 -0.315492 -0.304550 -0.298879 -0.296070 -0.289970 -0.285664 -0.279544 -0.275859 -0.253037 -0.244173 -0.218589 -0.211372 -0.173238 -0.142099 -0.054370 -0.040028 -0.027232 -0.001228 -0.000366 0.048989 0.057689 0.066786 0.085197 0.089060 0.097015 0.105802 0.112671 0.115204 0.117444 0.125040 0.132221 0.135936 0.140121 0.141057 0.143643 0.145660 0.156582 0.163513 0.166089 0.168914 0.172910 0.179077 0.181989 0.186651 0.196601 0.198741 0.205971 0.212306 0.223415 0.227564 0.230863 0.234578 0.240553 0.243194 0.252314 0.257761 0.260503 0.263184 0.269353 0.276392 0.278031 0.279799 0.282806 0.292547 0.298753 0.310059 0.313188 0.315821 0.322040 0.326859 0.334300 0.337211 0.342633 0.347097 0.349301 0.353951 0.361414 0.368451 0.369377 0.375674 0.377641 0.386343 0.389245 0.395179 0.397547 0.400095 0.403596 0.410160 0.412792 0.413662 0.421566 0.422365 0.425722 0.429208 0.437096 0.444477 0.455344 0.456895 0.461872 0.472760 0.481289 0.488527 0.493066 0.500544 0.507720 0.516050 0.536191 0.556394 0.565328 0.570176 0.577535 0.587799 0.588822 0.609378 0.625519 0.626512 0.639387 0.645004 0.659180 0.668938 0.690486 0.697242 0.710030 0.718181 0.724159 0.749916 0.775566 0.778973 0.818042 0.827145 0.849016 0.861591 0.870402 0.908545 0.919269 0.925753 0.934849 0.950325 0.958917 0.973059 0.979286 0.988412 0.997621 1.008202 1.009983 1.022626 1.025598 1.043922 1.053583 1.065098 1.076480 1.082226 1.098260 1.100939 1.119483 1.137212 1.143766 1.156083 1.175765 1.176338 1.196660 1.203131 1.204171 1.213437 1.281069 1.302792 1.318250 1.355625 1.377538 1.417001 1.421648 1.475603 1.492379 1.506747 1.552784 22.274408 22.343735 22.475367 22.519053 22.561886 22.572889 22.587620 22.597455 22.611891 22.625092 22.661098 22.674740 22.687218 22.692124 22.716035 22.724283 22.764120 22.776668 22.797963 22.804230 31.523464 31.547358 22.045161 22.045173 15.955634 15.954243 15.954791 15.954832 15.954456 15.953429 15.955640 15.954567 15.953652 15.953257 15.953387 15.955104 15.956919 15.955761 15.953864 15.956113 15.955522 15.959002 15.958284 15.957721 1.781683 1.993461 1.519269 1.514616 1.525282 1.418033 1.606941 1.561815 1.641961 1.602784 1.668611 1.577322 1.394563 1.576537 1.572317 1.549978 1.320672 1.377392 1.446457 1.397397 1.558226 1.371692 1.549835 1.190041 1.069937 1.213268 1.431369 1.236822 1.072999 1.263662 1.379863 1.366113 1.040622 1.452636 1.245628 1.112780 1.265154 1.012655 1.389018 1.187657 1.393207 1.308121 1.152519 1.386456 1.300340 1.229587 1.400872 1.331603 1.051118 1.173341 1.128122 1.211545 1.240963 1.333853 1.624809 1.472464 1.511498 1.478958 1.629510 1.377816 1.384301 1.205941 1.742155 1.111060 0.975048 1.190060 1.470070 1.624596 1.146127 1.174416 1.104894 1.182916 1.333906 1.283964 1.093124 1.688964 1.284381 1.299213 1.200859 1.427345 1.367588 1.539282 1.292044 1.117269 1.312002 1.455967 1.104099 1.439341 1.374783 1.203059 1.078011 1.217822 1.417299 1.312019 1.440198 1.439437 1.704570 1.400563 1.423820 1.363683 1.278682 1.290288 1.696122 1.317617 1.344923 1.303910 1.555371 1.357710 1.776906 1.538126 1.550784 1.464012 1.660199 1.824424 1.857642 1.668504 1.750900 1.792100 1.597978 2.004860 1.679263 1.603732 1.934601 2.090004 1.989997 1.734850 1.680599 1.707551 1.571051 1.952296 1.708012 2.219878 2.295700 2.054305 2.325667 1.943927 1.835396 2.032988 1.844396 2.261037 2.224537 1.921225 2.096715 1.974953 2.070879 1.743139 2.034504 1.563943 1.780149 2.580472 2.086857 2.353497 1.772344 2.272116 2.291287 2.177319 2.451257 2.689631 2.727832 2.933306 2.488573 2.652730 2.775875 2.116615 2.406630 2.446348 2.250345 2.180581 2.133500 2.785779 2.406174 2.892723 2.979899 2.637179 2.794653 2.775322 3.053001 2.844419 2.829128 2.844012 2.959854 2.916672 2.811181 2.852081 2.743721 2.865515 2.930487 2.548941 2.939757 2.839253 2.929913 2.790404 2.762250 2.711438 2.716264 2.815939 2.640454 2.626490 2.685895 2.749913 2.871718 2.649255 2.613175 2.592868 2.714210 3.027696 2.718972 2.680846 2.825645 2.818473 2.949406 2.853300 2.897632 2.971385 3.769494 4.187563 57.410593 57.411172 57.407945 57.416828 57.412377 57.413928 57.400517 57.409411 57.402697 57.402261 57.392263 57.380926 57.384085 57.401634 57.404216 57.399784 57.401445 57.389964 57.384840 57.378376 80.070655 80.069220 8.778400722355D+02 PT3243.900S Mon Mar 5 19:41:48 2018 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 N N C 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 -0.507869 -0.488395 0.324479 0.295146 0.605439 -0.585924 0.334027 0.327849 -0.360994 -0.654764 -0.438751 -0.470065 -0.696763 0.432075 0.433372 -0.694245 -0.344774 -0.441523 -0.441323 -0.708463 -0.254787 -0.254064 0.206938 0.202299 0.209986 0.206874 0.242254 0.301401 0.298669 0.228210 0.239625 0.239051 0.238749 0.197498 0.196013 0.240400 0.240537 0.215023 0.213923 0.218708 0.227155 0.227004 0.00000 -9.95106 -9.90698 -9.90676 -9.90554 -9.90345 -9.90052 -9.89793 -9.89760 -9.89570 -9.89364 -9.89318 -9.89303 -9.89276 -9.89267 -9.88953 -9.88825 -9.88010 -0.90449 -0.85496 -0.79053 -0.76994 -0.73610 -0.71634 -0.69895 -0.68565 -0.67598 -0.65584 -0.64175 -0.63172 -0.59622 -0.57948 -0.56334 -0.54438 -0.53302 -0.51627 -0.51066 -0.49519 -0.48994 -0.48063 -0.45523 -0.44247 -0.42183 -0.40642 -0.40039 -0.39651 -0.39247 -0.39007 -0.38343 -0.38168 -0.37643 -0.36557 -0.36093 -0.35256 -0.34160 -0.33822 -0.33236 -0.32317 -0.31693 -0.31549 -0.30455 -0.29888 -0.29607 -0.28997 -0.28566 -0.27954 -0.27586 -0.25304 -0.24417 -0.21859 -0.21137 -0.17324 -0.14210 -0.05437 -0.04003 -0.02723 -0.00123 -0.00037 0.04899 0.05769 0.06679 0.08520 0.08906 0.09702 0.10580 0.11267 0.11520 0.11744 0.12504 0.13222 0.13594 0.14012 0.14106 0.14364 0.14566 0.15658 0.16351 0.16609 0.16891 0.17291 0.17908 0.18199 0.18665 0.19660 0.19874 0.20597 0.21231 0.22341 0.22756 0.23086 0.23458 0.24055 0.24319 0.25231 0.25776 0.26050 0.26318 0.26935 0.27639 0.27803 0.27980 0.28281 0.29255 0.29875 0.31006 0.31319 0.31582 0.32204 0.32686 0.33430 0.33721 0.34263 0.34710 0.34930 0.35395 0.36141 0.36845 0.36938 0.37567 0.37764 0.38634 0.38924 0.39518 0.39755 0.40009 0.40360 0.41016 0.41279 0.41366 0.42157 0.42237 0.42572 0.42921 0.43710 0.44448 0.45534 0.45689 0.46187 0.47276 0.48129 0.48853 0.49307 0.50054 0.50772 0.51605 0.53619 0.55639 0.56533 0.57018 0.57754 0.58780 0.58882 0.60938 0.62552 0.62651 0.63939 0.64500 0.65918 0.66894 0.69049 0.69724 0.71003 0.71818 0.72416 0.74992 0.77557 0.77897 0.81804 0.82714 0.84902 0.86159 0.87040 0.90855 0.91927 0.92575 0.93485 0.95033 0.95892 0.97306 0.97929 0.98841 0.99762 1.00820 1.00998 1.02263 1.02560 1.04392 1.05358 1.06510 1.07648 1.08223 1.09826 1.10094 1.11948 1.13721 1.14377 1.15608 1.17576 1.17634 1.19666 1.20313 1.20417 1.21344 1.28107 1.30279 1.31825 1.35563 1.37754 1.41700 1.42165 1.47560 1.49238 1.50675 1.55278 22.27441 22.34373 22.47537 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.15902 0.83124 0.80893 0.76732 0.95895 0.98865 1.19414 0.11109 0.20981 0.46905 1.15902 0.83125 0.80892 0.76468 0.95902 0.98798 1.19552 0.10664 0.19631 0.46910 1.17430 0.81397 0.76131 0.28574 0.88845 0.87331 0.83757 -0.05929 -0.07101 0.18257 1.17429 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0.90233 0.91853 0.83324 0.19812 0.22446 0.27906 1.17431 0.81429 0.72470 0.60593 0.86812 0.90318 0.87844 0.09906 0.15934 0.11313 1.17436 0.81404 0.75046 0.54802 0.91622 0.92065 0.78070 0.08329 0.19511 0.25931 1.17436 0.81404 0.75045 0.54792 0.91009 0.92729 0.78022 0.06996 0.20954 0.25809 1.17426 0.81436 0.72479 0.68528 0.90960 0.90822 0.88131 0.21508 0.21704 0.16558 1.17440 0.81416 0.75243 0.52946 0.92639 0.90903 0.77184 0.08510 0.05129 0.23708 1.17440 0.81416 0.75249 0.52951 0.93253 0.90243 0.77212 0.13824 -0.00751 0.24246 0.51368 0.28298 0.51304 0.28875 0.51323 0.28134 0.51401 0.28447 0.51546 0.25411 0.49629 0.20213 0.49638 0.20407 0.51542 0.26431 0.51632 0.24943 0.51499 0.25562 0.51494 0.25584 0.51407 0.29040 0.51406 0.29278 0.51729 0.24630 0.51726 0.24624 0.51080 0.27732 0.51087 0.27876 0.51133 0.27281 0.51669 0.26056 0.51669 0.26061 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 N N C 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 -0.498199 -0.478429 0.313078 0.279756 0.593876 -0.572894 0.309832 0.304766 -0.355092 -0.630307 -0.420408 -0.463394 -0.680453 0.449456 0.450105 -0.677870 -0.340508 -0.442166 -0.441956 -0.695527 -0.251189 -0.250828 0.203339 0.198207 0.205425 0.201520 0.230433 0.301587 0.299558 0.220269 0.234246 0.229394 0.229220 0.195531 0.193163 0.236407 0.236492 0.211887 0.210376 0.215861 0.222744 0.222690 0.00000 -8.04166183e-01 6.96000658e-02 -2.70079775e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0440 0.1769 -0.0686 2.0528 -128.3885 -111.6303 -138.5400 2.7615 2.0791 7.0110 -2.2023 14.5560 -12.3537 2.7615 2.0791 7.0110 52.6971 25.7893 -5.1625 39.3116 9.5501 2.8523 9.2090 0.5744 -0.7405 5.7264 -13786.2899 -1279.4182 -420.1639 -152.2960 156.1735 -109.8047 72.4222 4.7309 24.3953 -2501.6043 -2623.5440 -325.6531 81.7905 12.2307 -5.2387 0 -882.4754562 6.064E-9 2.193E-5 -1.6373321,10.8220221,-9.18469,2.053097,1.5457602,5.2124943 C01 [X(C20H20N2)] -0.8041662 0.0696001 -0.027008 @ -0.000019647 0.000052830 0.000042127 -0.000002745 -0.000063351 0.000009165 0.000026287 -0.000042899 -0.000024096 -0.000003059 0.000026951 -0.000001655 0.000021161 -0.000004044 -0.000010160 -0.000050066 -0.000035092 0.000050601 0.000010263 -0.000012527 -0.000010122 -0.000013789 0.000030106 -0.000008979 0.000024080 0.000020980 -0.000044374 -0.000011786 0.000018192 -0.000002772 -0.000000474 0.000001670 -0.000006778 0.000004536 0.000001111 -0.000001858 -0.000003498 -0.000013315 -0.000004132 -0.000008994 0.000070736 0.000015994 -0.000045564 -0.000060712 -0.000015391 0.000013498 0.000008594 0.000000546 -0.000012361 -0.000007323 0.000005655 0.000058638 -0.000018538 0.000004130 0.000065050 -0.000005047 0.000007779 0.000005938 0.000007106 -0.000013050 -0.000053735 -0.000055624 -0.000016342 -0.000033210 0.000074466 0.000012614 0.000004293 0.000007954 0.000000735 0.000012218 0.000000213 -0.000002160 -0.000000979 0.000001783 0.000005402 0.000001489 -0.000003531 0.000002666 0.000003332 -0.000010323 -0.000001329 0.000001352 -0.000012018 -0.000002520 0.000002206 0.000012249 0.000001410 0.000002630 0.000003640 -0.000000558 -0.000000826 0.000003052 0.000000142 0.000000307 -0.000003495 -0.000000078 0.000001940 0.000004505 -0.000000543 -0.000002064 0.000003425 -0.000003072 -0.000001155 -0.000001672 -0.000002773 -0.000012270 0.000001543 0.000002022 -0.000012123 0.000003589 -0.000000402 -0.000001842 0.000005030 0.000004739 0.000005712 -0.000003920 0.000004332 -0.000001910 -0.000001800 -0.000002911 0.000016668 0.000014407 0.000007830 0.000010501 -0.000018899 -0.000001834 268.2273999999999 AuxInfo=1/0/N:20,17,9,22,21,6,19,18,12,11,10,16,13,5,15,14,4,3,8,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NNC3C3C3CC3C3CC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s1;s2s7;s6;s3s5;s4;s5s11;s7;s13;s14;s8s15;s9;s14;s15;s17;s18;s19s21;s6;s6;s9;s9;s10;s1;s2;s11;s12;s13;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000264941 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:20,17,9,22,21,6,19,18,12,11,10,16,13,5,15,14,4,3,8,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NNC3C3C3CC3C3CC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s1;s2s7;s6;s3s5;s4;s5s11;s7;s13;s14;s8s15;s9;s14;s15;s17;s18;s19s21;s6;s6;s9;s9;s10;s1;s2;s11;s12;s13;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10390.inp" -scrdir="/scratch/" chk=000264941-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 000264941 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 14 14 12 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 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 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 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000023 0.007291 0.001755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.713951e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.0172919124 260 608 260 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:20,17,9,22,21,6,19,18,12,11,10,16,13,5,15,14,4,3,8,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NNC3C3C3CC3C3CC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s1;s2s7;s6;s3s5;s4;s5s11;s7;s13;s14;s8s15;s9;s14;s15;s17;s18;s19s21;s6;s6;s9;s9;s10;s1;s2;s11;s12;s13;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769014 0.000000 1.411071 2.440288 0.000000 2.437364 1.412000 1.428466 0.000000 3.768665 4.269866 2.468451 2.858359 0.000000 5.020022 5.790290 3.857427 4.378984 1.521208 0.000000 1.409101 2.449149 2.487562 2.872416 4.955969 6.311807 0.000000 2.450402 1.408156 2.875050 2.486766 5.164545 6.648377 1.450757 0.000000 5.649464 6.524128 4.598216 5.161310 2.565498 1.554874 6.935813 7.326758 0.000000 2.466800 3.730076 1.409023 2.453750 1.420927 2.553775 3.775047 4.284048 3.348934 0.000000 3.723320 2.471783 2.446940 1.408834 2.462126 3.862508 4.281147 3.777118 4.688143 2.813603 0.000000 4.236230 3.760587 2.825480 2.453499 1.414415 2.559542 5.137976 4.940246 3.468442 2.433369 1.416257 0.000000 2.455945 3.724455 3.763920 4.266474 6.204975 7.474756 1.394073 2.460451 8.033123 4.922372 5.675219 6.500444 0.000000 3.773136 4.271592 4.957420 5.160859 7.425837 8.768056 2.469871 2.864367 9.334091 6.219843 6.541107 7.543308 1.436561 0.000000 4.271839 3.773047 5.162410 4.956837 7.566474 9.013083 2.863620 2.470097 9.627704 6.540846 6.223382 7.410281 2.483141 1.448650 0.000000 3.725675 2.456504 4.269545 3.764656 6.529383 8.025003 2.460221 1.394523 8.684964 5.678556 4.928052 6.194750 2.832442 2.483421 1.436393 0.000000 7.043242 8.043842 6.052276 6.664982 3.941667 2.582999 8.375031 8.834419 1.545167 4.727703 6.133624 4.826884 9.415457 10.755367 11.116314 10.202933 0.000000 4.965773 5.701446 6.247675 6.562787 8.703971 9.984467 3.784538 4.293981 10.505150 7.432289 7.953036 8.912831 2.509919 1.429912 2.480113 3.785176 11.878449 0.000000 5.701875 4.966374 6.564836 6.248008 8.938247 10.403009 4.293416 3.785027 11.011773 7.953553 7.438019 8.692277 3.784933 2.479814 1.430102 2.509977 12.512089 2.833880 0.000000 7.929340 8.961125 7.033099 7.646009 5.138882 3.963447 9.216552 9.698964 2.573486 5.799069 7.160718 5.948633 10.189615 11.507754 11.897011 11.029805 1.544104 12.579779 13.269670 0.000000 6.214746 6.525119 7.420993 7.556315 9.889425 11.224671 4.933464 5.139579 11.756654 8.673348 8.904778 9.972641 3.788268 2.463603 2.852844 4.288922 13.163862 1.401843 2.451507 13.855830 0.000000 6.524958 6.214975 7.557428 7.420539 9.993922 11.414300 5.138794 4.933830 11.987650 8.902951 8.677566 9.873936 4.288498 2.852255 2.463744 3.788243 13.456035 2.451264 1.401788 14.175994 1.427091 0.000000 5.868059 6.275128 4.611893 4.880585 2.164460 1.107772 7.092360 7.272619 2.178250 3.429906 4.087952 2.686159 8.316139 9.559235 9.693641 8.615582 2.804376 10.820412 11.052362 4.243333 12.021231 12.126856 0.000000 5.083161 6.263691 4.114684 4.882637 2.169756 1.108986 6.442265 6.965715 2.175706 2.734267 4.584660 3.394981 7.489543 8.842086 9.229981 8.355173 2.787347 9.977059 10.642614 4.227928 11.267507 11.569951 1.777362 0.000000 5.921824 6.378457 4.779267 5.073705 2.799598 2.184957 7.091530 7.295811 1.108703 3.735129 4.427939 3.274899 8.258152 9.474628 9.628205 8.599179 2.184297 10.700175 10.965511 2.810128 11.887015 12.007961 2.525959 3.090094 0.000000 5.125148 6.344291 4.281063 5.054026 2.790648 2.186523 6.419811 6.966847 1.109032 3.091965 4.870769 3.862372 7.404508 8.728880 9.138076 8.314632 2.183185 9.825751 10.528824 2.804330 11.102581 11.422320 3.092710 2.535481 1.773728 0.000000 2.703506 4.606489 2.168303 3.445989 2.180777 2.752954 4.111087 4.918321 3.372053 1.098350 3.911925 3.429929 5.033794 6.425828 6.969190 6.291033 4.557116 7.503205 8.398994 5.580274 8.820867 9.218353 3.765008 2.552748 4.013583 2.894992 0.000000 1.019478 3.788491 2.095166 3.354387 4.070497 5.097052 2.091593 3.369228 5.642925 2.656438 4.535575 4.816174 2.648775 4.078645 4.858099 4.543150 6.920345 5.064494 6.267354 7.765399 6.407101 6.921901 6.037845 4.975020 6.070201 4.996907 2.457874 0.000000 3.788447 1.019440 3.356567 2.095911 4.852589 6.357310 3.368625 2.091486 7.092829 4.542907 2.664146 4.071165 4.543070 4.859465 4.080466 2.650921 8.606666 6.268748 5.067317 9.514878 6.924170 6.409621 6.709063 6.927215 6.824791 7.016395 5.493963 4.807921 0.000000 4.604201 2.714758 3.441582 2.169714 3.452857 4.740318 4.922121 4.121002 5.519628 3.910647 1.097056 2.182414 6.295593 6.979016 6.439928 5.049514 6.918081 8.408520 7.520568 7.902804 9.231258 8.836862 4.786329 5.529085 5.109691 5.791976 5.008964 5.490332 2.474092 0.000000 5.331975 4.643803 3.921337 3.440203 2.176160 2.769639 6.205616 5.908683 3.587433 3.430709 2.175735 1.095897 7.577729 8.584055 8.372285 7.100045 4.746630 9.967762 9.609445 5.861099 10.994965 10.832948 2.471447 3.713396 3.223422 4.239823 4.341071 5.899466 4.781490 2.503868 0.000000 2.701557 4.606188 4.110800 4.906140 6.418808 7.540845 2.159193 3.457927 8.037671 5.042448 6.291356 6.932529 1.097622 2.188592 3.474529 3.930064 9.325087 2.740065 4.664229 10.060384 4.135910 4.927352 8.455127 7.421317 8.382422 7.319870 4.911680 2.458607 5.497524 7.029634 8.027280 0.000000 4.607854 2.703282 4.910353 4.113334 6.966990 8.485817 3.457868 2.159690 9.162643 6.297557 5.052002 6.416887 3.930008 3.474571 2.188267 1.097566 10.695195 4.664236 2.739850 11.526710 4.927494 4.135636 8.971928 8.912213 8.970835 8.887092 7.028602 5.498160 2.462299 4.932192 7.210953 5.027629 0.000000 7.667421 8.397630 6.556092 7.002752 4.229467 2.808216 8.974828 9.310769 2.178711 5.249823 6.276889 4.894180 10.092925 11.406290 11.672125 10.671290 1.109359 12.585735 13.054303 2.182644 13.845980 14.062574 2.573160 3.107979 2.536921 3.096145 5.227171 7.636007 8.868180 6.949166 4.579103 10.074963 11.082867 0.000000 7.066986 8.368662 6.198828 6.985253 4.219473 2.804507 8.451039 9.052313 2.178565 4.809592 6.593529 5.301788 9.404371 10.792036 11.268449 10.440505 1.109590 11.848591 12.687017 2.182399 13.176065 13.563300 3.126085 2.550051 3.096772 2.538567 4.422638 6.810720 9.013537 7.462203 5.340324 9.206935 11.012405 1.774763 0.000000 5.092300 6.313030 6.463186 6.995968 8.858420 10.034886 4.128409 4.933790 10.509597 7.513103 8.404262 9.233313 2.739537 2.183548 3.471678 4.663403 11.807974 1.097004 3.930884 12.476440 2.170622 3.447633 10.928390 9.926806 10.797313 9.763150 7.422682 4.968398 6.991544 8.971672 10.314273 2.511002 5.619869 12.572316 11.693540 0.000000 6.314151 5.093793 6.999200 6.464926 9.263556 10.763289 4.933638 4.129262 11.393085 8.407353 7.521678 8.852899 4.663418 3.471600 2.183885 2.739946 12.917423 3.930889 1.097010 13.686238 3.447692 2.170401 11.333225 11.086030 11.260172 10.987202 8.965343 6.990966 4.972215 7.443358 9.692686 5.620052 2.511179 13.393697 13.162378 5.027893 0.000000 8.171441 8.905023 7.199884 7.635993 5.304462 4.288657 9.381296 9.724475 2.839752 6.075181 7.041254 5.884098 10.413470 11.668487 11.945657 11.011525 2.198184 12.788197 13.279786 1.106302 14.012503 14.240700 4.466476 4.796598 2.624453 3.164148 6.030708 8.124309 9.366298 7.669687 5.688900 10.381059 11.424468 2.549247 3.108705 12.762904 13.624952 0.000000 7.607588 8.877721 6.874277 7.619955 5.296309 4.285867 8.878689 9.476050 2.839624 5.696739 7.326598 6.229129 9.743767 11.065444 11.549472 10.786951 2.197935 12.059333 12.917075 1.106391 13.347280 13.745278 4.807761 4.452783 3.172065 2.617855 5.344092 7.349369 9.505023 8.140152 6.321164 9.535977 11.355985 3.108646 2.548013 11.893222 13.396597 1.785224 0.000000 8.925110 10.012790 8.041341 8.677391 6.076539 4.781500 10.239075 10.752891 3.537438 6.761168 8.159201 6.895780 11.190208 12.529745 12.952372 12.095196 2.204334 13.578999 14.334187 1.105606 14.873516 15.225990 4.931605 4.912261 3.826312 3.821622 6.479484 8.712854 10.566316 8.888124 6.735086 11.015644 12.599931 2.530471 2.530474 13.436639 14.763318 1.787349 1.787387 0.000000 7.130677 7.603499 8.389617 8.600315 10.853472 12.150422 5.908661 6.210254 12.655637 9.597435 9.962411 10.998165 4.676466 3.456153 3.948471 5.384581 14.030997 2.169727 3.440116 14.692093 1.095659 2.188469 12.975711 12.143363 12.822364 11.958361 9.668440 7.222782 8.018528 10.313724 12.033147 4.840706 6.006164 14.747937 14.000715 2.502216 4.347775 14.880917 14.136588 15.693026 0.000000 7.603400 7.131052 8.601643 8.389499 11.020944 12.457925 6.209472 5.908984 13.031944 9.961111 9.602707 10.840196 5.384178 3.947904 3.456235 4.676356 14.511227 3.439909 2.169555 15.220811 2.188374 1.095680 13.147870 12.634678 13.019473 12.477753 10.301239 8.016301 7.225538 9.685967 11.771462 6.006067 4.840300 15.104819 14.637893 4.347827 2.501685 15.257884 14.793376 16.277806 2.514695 0.000000 C20H20N2 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 0 268.2273999999999 AuxInfo=1/0/N:20,17,9,22,21,6,19,18,12,11,10,16,13,5,15,14,4,3,8,7,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42NNC3C3C3CC3C3CC3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s1;s2s7;s6;s3s5;s4;s5s11;s7;s13;s14;s8s15;s9;s14;s15;s17;s18;s19s21;s6;s6;s9;s9;s10;s1;s2;s11;s12;s13;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9103139 0.0970536 0.0903409 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= 14878 NPrTT= 75988 LenC2= 11846 LenP2D= 37345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.52D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 244 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -882.069406216113 -882.103251710251 -0.033845494137 -882.292957611130 -0.189705900880 -881.930584130366 0.362373480764 -882.454537677726 -0.523953547360 -882.474536779267 -0.019999101541 -882.475530797105 -0.000994017837 -882.475620711125 -0.000089914020 -882.475626763860 -0.000006052735 -882.475445941372 0.000180822488 -882.475456243246 -0.000010301874 -882.475453917539 0.000002325707 -882.475456459654 -0.000002542114 -882.475456543389 -0.000000083735 -882.475456544074 -0.000000000685 -882.475456544200 -0.000000000126 -882.475456544190 0.000000000010 -882.475456544 17 8.778400629994e+02 -5.190760099054e+03 1.859427287598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 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= 670000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.86D+03 3.34D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 3.32D+02 2.53D+00. 126 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.02D+00 1.16D-01. 126 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.06D-04 2.85D-03. 79 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.49D-07 3.50D-05. 13 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.01D-11 4.74D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 6.97D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 598 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 511.858 -38.874 221.673 24.750 19.033 119.345 967.417 -108.397 482.267 70.438 64.046 196.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4832.800S Mon Mar 5 20:02:12 2018 -14.03583 -14.03522 -9.95567 -9.95545 -9.95263 -9.95106 -9.90698 -9.90677 -9.90554 -9.90345 -9.90052 -9.89794 -9.89760 -9.89571 -9.89365 -9.89318 -9.89303 -9.89276 -9.89267 -9.88953 -9.88825 -9.88010 -0.90449 -0.85496 -0.79053 -0.76994 -0.73610 -0.71634 -0.69895 -0.68565 -0.67598 -0.65584 -0.64175 -0.63172 -0.59622 -0.57948 -0.56334 -0.54438 -0.53302 -0.51627 -0.51066 -0.49519 -0.48994 -0.48063 -0.45523 -0.44247 -0.42183 -0.40642 -0.40039 -0.39651 -0.39247 -0.39007 -0.38343 -0.38168 -0.37643 -0.36557 -0.36093 -0.35256 -0.34160 -0.33822 -0.33236 -0.32317 -0.31693 -0.31549 -0.30455 -0.29888 -0.29607 -0.28997 -0.28567 -0.27954 -0.27586 -0.25304 -0.24417 -0.21859 -0.21137 -0.17324 -0.14210 -0.05437 -0.04003 -0.02724 -0.00123 -0.00037 0.04899 0.05769 0.06678 0.08519 0.08906 0.09701 0.10580 0.11267 0.11520 0.11744 0.12504 0.13222 0.13594 0.14012 0.14106 0.14364 0.14566 0.15658 0.16351 0.16609 0.16891 0.17291 0.17908 0.18199 0.18665 0.19660 0.19873 0.20597 0.21230 0.22340 0.22756 0.23086 0.23457 0.24055 0.24318 0.25231 0.25776 0.26047 0.26317 0.26935 0.27638 0.27803 0.27979 0.28280 0.29253 0.29875 0.31005 0.31317 0.31582 0.32204 0.32686 0.33429 0.33720 0.34262 0.34710 0.34929 0.35394 0.36141 0.36845 0.36938 0.37567 0.37763 0.38634 0.38925 0.39517 0.39753 0.40009 0.40359 0.41015 0.41278 0.41366 0.42156 0.42237 0.42572 0.42921 0.43708 0.44447 0.45534 0.45690 0.46188 0.47275 0.48129 0.48853 0.49307 0.50054 0.50772 0.51606 0.53620 0.55640 0.56534 0.57018 0.57753 0.58781 0.58883 0.60940 0.62552 0.62651 0.63940 0.64501 0.65918 0.66895 0.69049 0.69724 0.71005 0.71819 0.72417 0.74993 0.77557 0.77899 0.81805 0.82716 0.84902 0.86159 0.87041 0.90854 0.91927 0.92575 0.93484 0.95032 0.95891 0.97304 0.97925 0.98841 0.99761 1.00820 1.00997 1.02261 1.02560 1.04391 1.05358 1.06507 1.07648 1.08223 1.09825 1.10094 1.11948 1.13720 1.14376 1.15607 1.17576 1.17632 1.19665 1.20313 1.20417 1.21343 1.28107 1.30277 1.31825 1.35561 1.37752 1.41701 1.42165 1.47560 1.49238 1.50673 1.55279 22.27441 22.34373 22.47536 22.51905 22.56188 22.57289 22.58762 22.59745 22.61189 22.62509 22.66110 22.67474 22.68722 22.69212 22.71603 22.72428 22.76412 22.77667 22.79796 22.80423 31.52346 31.54736 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 N N C 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 -0.498184 -0.478403 0.313052 0.279769 0.593876 -0.572858 0.309843 0.304725 -0.355082 -0.630313 -0.420452 -0.463362 -0.680479 0.449457 0.450102 -0.677862 -0.340505 -0.442187 -0.441957 -0.695517 -0.251194 -0.250811 0.203328 0.198195 0.205417 0.201514 0.230441 0.301588 0.299558 0.220283 0.234237 0.229408 0.229228 0.195528 0.193160 0.236417 0.236497 0.211884 0.210372 0.215859 0.222746 0.222685 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 N N C C C C C C C C C C C C C C C C C C C C -0.196597 -0.178845 0.313052 0.279769 0.593876 -0.171336 0.309843 0.304725 0.051849 -0.399873 -0.200169 -0.229125 -0.451072 0.449457 0.450102 -0.448634 0.048183 -0.205771 -0.205460 -0.057402 -0.028448 -0.028127 0.00000 -8.02947608e-01 8.25701810e-02 -2.79577324e-02 5.11857870e+02 -3.88739044e+01 2.21672613e+02 2.47495474e+01 1.90332057e+01 1.19344785e+02 -6.5582 -3.9036 -0.0009 -0.0004 0.0008 11.5541 25.3626 29.1535 55.1704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3058 28.0791 55.1554 61.9186 87.8328 110.1718 125.6831 144.4903 166.7710 208.2633 219.5852 227.7341 265.5338 273.6808 308.8109 319.0658 348.4659 351.7629 412.8040 423.4250 445.3596 461.2291 470.3932 491.9751 504.0984 523.3744 537.5582 560.1448 584.8200 608.1496 626.7459 631.1486 704.2415 726.1384 731.6494 737.2605 743.3878 748.3522 758.5171 770.3002 787.1824 806.5166 816.6773 833.1314 855.6707 862.3711 868.4812 894.5777 897.6382 903.8185 916.9872 921.3509 945.1845 960.7837 975.4644 1011.0011 1026.0763 1068.1243 1078.6181 1105.1662 1111.6807 1138.9260 1167.0957 1169.1612 1192.8997 1204.3702 1206.5563 1231.1696 1250.8750 1256.1692 1271.1617 1272.3387 1278.0539 1284.7093 1289.2758 1299.4844 1323.1993 1325.6731 1347.9166 1375.1389 1387.6087 1390.7987 1408.7738 1428.5938 1442.9739 1465.6896 1467.4556 1469.8886 1476.6747 1480.3302 1488.4618 1502.8704 1513.7325 1527.4734 1541.4540 1597.1174 1605.1893 1614.0158 1618.9122 1644.4954 2961.7963 2966.0963 2973.0010 2975.7841 3000.7379 3017.9611 3043.8534 3070.0238 3071.3846 3106.4419 3111.6974 3114.0277 3114.7346 3116.2930 3119.1595 3137.6006 3143.5055 3158.9099 3568.8435 3570.3144 4.1454 4.5305 2.9503 1.8320 3.9114 2.5315 5.4288 3.5305 4.0397 3.5818 1.6635 2.0053 3.5436 3.8138 4.3262 4.0520 4.6269 3.3881 2.7713 2.8092 2.7750 3.8743 2.5531 1.3259 5.3512 1.5081 6.3099 3.4395 6.3657 6.1178 6.3141 4.8029 4.3388 3.5856 1.1114 6.0121 4.3821 1.2424 4.9543 2.2013 1.2772 1.5206 3.4317 1.4218 1.4713 1.5909 3.5540 2.1028 2.0356 2.8977 1.4562 1.3181 1.4091 3.2103 1.3290 3.8069 2.2373 2.5409 1.3947 2.1998 1.9744 1.4136 1.6119 1.1789 1.6570 1.4274 1.4392 1.8572 1.7791 1.6313 1.3444 1.9415 2.8759 1.1258 1.5871 1.7627 1.6924 1.4914 1.5734 6.6259 1.8188 1.2146 9.2845 3.4771 3.2209 1.0859 2.1768 1.0773 1.0424 1.0712 1.0908 2.7714 6.8261 2.9207 3.7222 6.6612 5.3061 5.8282 5.7576 7.4962 1.0586 1.0597 1.0375 1.0590 1.0984 1.1015 1.1045 1.1006 1.0994 1.0909 1.0899 1.0868 1.0912 1.0876 1.0887 1.0937 1.0959 1.1002 1.0767 1.0765 0.0016 0.0021 0.0053 0.0041 0.0178 0.0181 0.0505 0.0434 0.0662 0.0915 0.0473 0.0613 0.1472 0.1683 0.2431 0.2430 0.3310 0.2470 0.2782 0.2968 0.3243 0.4856 0.3328 0.1891 0.8012 0.2434 1.0743 0.6358 1.2827 1.3331 1.4613 1.1272 1.2678 1.1139 0.3505 1.9254 1.4268 0.4099 1.6794 0.7696 0.4663 0.5828 1.3485 0.5815 0.6347 0.6971 1.5794 0.9915 0.9664 1.3946 0.7214 0.6592 0.7417 1.7460 0.7451 2.2926 1.3878 1.7079 0.9560 1.5830 1.4376 1.0804 1.2936 0.9495 1.3892 1.2199 1.2344 1.6587 1.6402 1.5166 1.2799 1.8518 2.7677 1.0947 1.5544 1.7538 1.7459 1.5442 1.6843 7.3822 2.0634 1.3843 10.8565 4.1810 3.9514 1.3745 2.7619 1.3713 1.3392 1.3830 1.4238 3.6879 9.2156 4.0150 5.2109 10.0110 8.0552 8.9454 8.8908 11.9442 5.4714 5.4931 5.4031 5.5253 5.8272 5.9110 6.0290 6.1120 6.1103 6.2022 6.2175 6.2091 6.2375 6.2231 6.2409 6.3438 6.3807 6.4682 8.0797 8.0849 0.0347 0.0178 0.0006 0.0029 0.0344 0.0475 1.4856 0.0184 0.5491 0.9485 0.7654 1.0099 0.2792 0.4389 1.9381 2.0618 1.9270 1.5331 10.1625 21.8889 14.4863 0.9622 7.5751 2.9511 0.5815 143.0397 5.3330 0.0090 1.4522 11.4021 3.5075 13.1172 0.1171 0.6342 5.9033 1.3213 2.7191 46.1414 0.4435 0.0058 4.3005 40.5115 4.8389 0.0329 104.2777 21.2052 0.5108 0.0006 5.3539 3.0697 0.6146 0.3310 11.8870 6.2460 0.0004 3.5233 10.2763 3.3115 2.1077 28.7761 1.4966 13.8277 11.1595 4.5747 4.5690 0.2496 1.9369 0.6605 3.1022 3.9980 0.8552 0.6514 1.4057 1.1270 2.7296 5.7407 0.2022 1.9969 2.5394 367.6053 11.2523 11.5210 3.1249 7.3223 1.0036 1.8497 77.3054 0.5420 12.4981 3.1706 17.6696 17.7442 1011.8138 206.2684 33.5723 115.8602 4.1076 0.0435 6.7369 11.6863 15.9056 3.8864 41.9903 116.0366 4.0528 0.9923 44.1484 81.4368 65.0442 15.4322 9.4265 22.0165 9.2934 19.0531 1.9126 36.5039 21.2135 54.1823 38.6399 8.9801 7 7 6 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 -0.04 -0.01 0.18 0.02 0.03 0.00 -0.02 0.02 0.11 0.01 0.04 0.03 0.00 0.07 0.05 0.00 0.08 0.03 -0.02 -0.01 0.11 0.01 0.01 0.01 0.00 -0.04 -0.03 -0.02 0.04 0.13 0.03 0.07 -0.04 0.02 0.08 -0.02 -0.04 -0.03 0.13 -0.02 -0.02 0.04 0.01 0.00 -0.06 0.02 0.02 -0.07 0.02 -0.06 -0.10 -0.04 -0.04 0.06 0.03 0.00 -0.16 0.02 -0.18 -0.16 -0.02 -0.04 -0.04 0.01 -0.01 -0.15 -0.01 0.11 0.11 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