Gaussian 09 GINC-KIMIK2111 CBGUSER 000008204 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15919999999994 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45N2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6510.inp" -scrdir="/scratch/" chk=000008204.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000008204 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4636 1.2967 1.3771 1.0143 1.0137 1.375 1.0141 1.0142 1.5325 1.5306 1.0968 1.0969 1.5329 1.0976 1.0975 1.532 1.0969 1.0969 1.5307 1.0967 1.0969 1.5309 1.0971 1.0972 1.5323 1.0969 1.0971 1.5323 1.0962 1.0966 1.5291 1.0971 1.0972 1.5245 1.0972 1.0966 1.5213 1.096 1.0961 1.0969 1.0966 1.0948 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 116.7581 120.9973 122.2638 116.7388 121.5399 121.079 117.381 113.3183 109.011 108.9857 109.4573 109.0739 106.7863 115.943 108.4084 108.7028 108.7533 108.3251 106.2918 113.2993 109.2522 109.0772 109.1133 109.1056 106.7867 113.4252 109.1985 108.7285 109.37 109.132 106.7702 113.358 109.0551 108.9358 109.3163 109.1814 106.7837 113.3648 109.1983 109.1237 109.3106 108.8592 106.7727 111.119 109.1004 109.4245 110.1833 109.7005 107.2268 113.5331 108.766 109.1504 109.3128 109.1337 106.7207 112.518 109.2314 109.6084 109.4024 108.8268 107.1059 111.3535 109.786 109.7764 109.4394 109.1269 107.2657 109.8876 110.5502 110.2916 109.0922 108.4452 108.5263 111.0204 110.234 110.9871 108.0709 108.33 108.0929 127.8557 120.3211 111.8232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 179.9401 59.4701 -60.5562 0.0084 -179.9911 179.9668 -0.0336 0.0629 -179.9375 -179.927 0.0734 -0.0237 179.9767 -176.3101 61.0934 -54.0453 61.5376 -61.0589 -176.1976 -54.667 -177.2635 67.5978 -179.4706 58.6565 -57.7337 -57.5672 -179.4401 64.1697 58.9358 -62.9372 -179.3274 -177.522 60.2283 -55.9179 -55.1074 -177.3571 66.4967 60.0137 -62.236 -178.3822 178.9763 -58.9933 57.2049 -59.0731 62.9573 179.1555 57.2553 179.2858 -64.516 176.3787 -61.4895 54.8798 -61.4669 60.6649 177.0342 55.0005 177.1323 -66.4984 -178.8233 -57.1436 59.8852 59.2919 -179.0284 -61.9996 -57.1893 64.4904 -178.4808 -178.8852 59.1804 -56.901 59.0456 -62.8888 -178.9703 -57.2382 -179.1726 64.746 -177.6105 60.6877 -56.3759 61.3439 -60.3579 -177.4214 -56.4809 -178.1828 64.7537 -176.9197 61.7208 -55.9599 -55.2899 -176.6493 65.6699 61.0869 -60.2726 -177.9533 -60.5344 60.8134 178.8405 61.0702 -177.582 -59.5549 177.7857 -60.8666 57.1605 60.415 -179.862 -60.1329 -178.0237 -58.3007 61.4284 -60.9243 58.7986 178.5278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 8755 LenP2D= 27218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.15D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00228 0.00325 0.00337 0.00342 0.00348 0.00354 0.00358 0.00364 0.00381 0.00434 0.00459 0.00578 0.01283 0.01613 0.01971 0.02407 0.03154 0.03428 0.03434 0.03437 0.03439 0.03446 0.03452 0.03469 0.03501 0.03548 0.03621 0.04726 0.04776 0.04797 0.04798 0.04800 0.04803 0.04809 0.04818 0.04852 0.04868 0.05058 0.05530 0.05606 0.06083 0.08279 0.08363 0.08442 0.08450 0.08458 0.08462 0.08466 0.08467 0.08470 0.08524 0.10920 0.11933 0.12129 0.12278 0.12288 0.12298 0.12300 0.12301 0.12302 0.12339 0.12399 0.12544 0.14193 0.14683 0.15840 0.16004 0.16005 0.16085 0.16179 0.20466 0.21455 0.21874 0.21908 0.21910 0.21912 0.21916 0.21923 0.22121 0.22462 0.22903 0.25107 0.25861 0.28329 0.29055 0.29180 0.29211 0.29235 0.29320 0.29381 0.29433 0.29535 0.29756 0.29938 0.30917 0.32674 0.33724 0.33921 0.33958 0.33980 0.33999 0.34005 0.34007 0.34011 0.34020 0.34021 0.34025 0.34028 0.34033 0.34037 0.34043 0.34054 0.34064 0.34093 0.34118 0.34129 0.34249 0.34278 0.34287 0.34328 0.38297 0.44988 0.45355 0.46035 0.46952 0.50037 0.51481 0.71676 RFO step: Lambda=-5.65420673D-08. 1 2 3 0.00114643 0.00000132 0.00000000 0.00000085 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.79269 2.47867 2.65907 1.92330 1.91973 2.65863 1.92687 1.92611 2.92037 2.92042 2.09828 2.09841 2.92056 2.09814 2.09843 2.92057 2.09856 2.09777 2.92059 2.09822 2.09824 2.91914 2.09941 2.09832 2.92055 2.09845 2.09823 2.91544 2.09261 2.10041 2.92144 2.09827 2.09831 2.91703 2.09335 2.09786 2.91819 2.09620 2.09645 2.11559 2.10709 2.09109 2.08960 2.09108 2.08492 2.09620 2.07797 2.05880 2.07607 1.99346 2.04655 1.97965 1.90728 1.90650 1.90653 1.90623 1.85342 1.97929 1.90677 1.90657 1.90723 1.90628 1.85348 1.97972 1.90640 1.90820 1.90635 1.90553 1.85339 1.97929 1.90637 1.90666 1.90660 1.90720 1.85351 1.97747 1.90549 1.90692 1.91120 1.90498 1.85369 1.97928 1.90663 1.90683 1.90633 1.90702 1.85355 1.97647 1.91971 1.90663 1.88899 1.90736 1.86110 1.97887 1.90769 1.90806 1.90540 1.90610 1.85353 1.96997 1.91016 1.91650 1.88652 1.90472 1.87330 1.97257 1.90492 1.90444 1.91224 1.91175 1.85415 1.91572 1.96115 1.93095 1.89642 1.89289 1.86476 1.93619 1.94761 1.93676 1.88152 1.87755 1.88142 2.21805 2.09085 1.97417 2.87916 0.76688 -1.31572 0.11674 -3.00756 -2.69592 0.42935 0.10386 -3.05405 -2.49742 0.65918 0.03955 -3.08704 -3.13542 1.01580 -1.00482 1.01609 -1.11588 -3.13649 -1.00469 -3.13667 1.12591 3.13901 1.00815 -1.01306 -1.01208 3.14024 1.11903 1.00814 -1.12272 3.13925 3.14048 1.00961 -1.01086 -1.01099 3.14133 1.12085 1.00971 -1.12115 3.14156 -3.13880 -1.00391 1.01644 -1.00792 1.12698 -3.13586 1.01178 -3.13652 -1.11617 -3.13513 -1.00443 1.01633 -1.00439 1.12631 -3.13612 1.01651 -3.13598 -1.11522 3.13326 -1.03397 1.00315 1.00154 3.11750 -1.12857 -1.02090 1.09506 3.13217 3.14042 1.01043 -1.01159 1.00956 -1.12044 3.14073 -1.01114 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0.00003 -0.00003 0.00005 0.00001 -0.00014 0.00008 0.00011 0.00009 -0.00001 -0.00012 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00017 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00005 0.00025 -0.00018 -0.00010 -0.00006 0.00003 -0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00008 -0.00006 -0.00002 -0.00226 -0.00234 -0.00241 -0.00008 0.00019 0.00011 -0.00015 -0.00056 -0.00082 -0.00177 -0.00153 -0.00116 -0.00092 0.00040 0.00045 0.00043 0.00046 0.00050 0.00049 0.00045 0.00050 0.00049 -0.00010 -0.00009 -0.00008 -0.00011 -0.00009 -0.00009 -0.00014 -0.00013 -0.00013 -0.00026 -0.00023 -0.00021 -0.00031 -0.00028 -0.00025 -0.00026 -0.00022 -0.00020 -0.00069 -0.00074 -0.00079 -0.00077 -0.00082 -0.00087 -0.00071 -0.00076 -0.00081 -0.00088 -0.00096 -0.00093 -0.00090 -0.00098 -0.00095 -0.00099 -0.00107 -0.00104 0.00058 0.00065 0.00062 0.00059 0.00066 0.00063 0.00068 0.00075 0.00072 -0.00022 -0.00027 -0.00025 -0.00016 -0.00021 -0.00019 -0.00018 -0.00024 -0.00022 0.00061 0.00056 0.00064 0.00054 0.00049 0.00057 0.00065 0.00060 0.00067 0.00066 0.00067 0.00071 0.00070 0.00072 0.00075 0.00072 0.00073 0.00077 -0.00012 0.00015 0.00010 -0.00007 0.00021 0.00015 -0.00016 0.00011 0.00006 0.00034 0.00036 0.00037 0.00034 0.00036 0.00037 0.00030 0.00032 0.00033 2.79262 2.47877 2.65913 1.92339 1.91981 2.65852 1.92692 1.92612 2.92037 2.92046 2.09829 2.09842 2.92052 2.09813 2.09844 2.92053 2.09856 2.09777 2.92061 2.09824 2.09826 2.91908 2.09942 2.09834 2.92055 2.09845 2.09824 2.91543 2.09262 2.10044 2.92142 2.09828 2.09831 2.91704 2.09337 2.09790 2.91818 2.09622 2.09647 2.11562 2.10707 2.09110 2.08960 2.09109 2.08516 2.09631 2.07779 2.05868 2.07615 1.99336 2.04687 1.97970 1.90729 1.90650 1.90645 1.90624 1.85342 1.97921 1.90677 1.90657 1.90724 1.90635 1.85349 1.97964 1.90634 1.90824 1.90642 1.90556 1.85340 1.97939 1.90634 1.90671 1.90654 1.90716 1.85348 1.97761 1.90547 1.90692 1.91110 1.90499 1.85366 1.97922 1.90663 1.90686 1.90630 1.90707 1.85356 1.97632 1.91978 1.90674 1.88907 1.90735 1.86098 1.97887 1.90771 1.90801 1.90543 1.90610 1.85352 1.97013 1.91014 1.91647 1.88649 1.90467 1.87326 1.97258 1.90492 1.90445 1.91222 1.91178 1.85411 1.91577 1.96140 1.93076 1.89633 1.89282 1.86479 1.93616 1.94760 1.93676 1.88155 1.87754 1.88144 2.21813 2.09079 1.97414 2.87690 0.76454 -1.31813 0.11665 -3.00736 -2.69581 0.42920 0.10331 -3.05487 -2.49918 0.65765 0.03839 -3.08796 -3.13502 1.01624 -1.00438 1.01655 -1.11538 -3.13600 -1.00424 -3.13617 1.12640 3.13891 1.00807 -1.01314 -1.01219 3.14015 1.11894 1.00799 -1.12285 3.13913 3.14021 1.00938 -1.01107 -1.01130 3.14105 1.12060 1.00946 -1.12138 3.14136 -3.13949 -1.00465 1.01565 -1.00869 1.12616 -3.13673 1.01107 -3.13727 -1.11698 -3.13601 -1.00539 1.01540 -1.00529 1.12533 -3.13707 1.01552 -3.13705 -1.11625 3.13384 -1.03331 1.00377 1.00213 3.11816 -1.12794 -1.02022 1.09581 3.13289 3.14021 1.01016 -1.01184 1.00941 -1.12065 3.14054 -1.01132 -3.14138 1.11981 3.10049 0.99877 -1.05326 0.96725 -1.13448 3.09668 -1.05296 3.12850 1.07647 -3.13700 1.01372 -1.00545 -1.00568 -3.13814 1.12587 1.01398 -1.11848 -3.13765 -1.13101 1.02012 3.04099 0.98420 3.13533 -1.12699 3.01612 -1.11593 0.90493 1.04157 3.13997 -1.04456 -3.11325 -1.01485 1.08381 -1.08587 1.01253 3.11119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.005623 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.484812e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4778 1.3117 1.4071 1.0178 1.0159 1.4069 1.0197 1.0193 1.5454 1.5454 1.1104 1.1104 1.5455 1.1103 1.1104 1.5455 1.1105 1.1101 1.5455 1.1103 1.1103 1.5447 1.111 1.1104 1.5455 1.1105 1.1103 1.5428 1.1074 1.1115 1.546 1.1104 1.1104 1.5436 1.1078 1.1101 1.5442 1.1093 1.1094 1.1195 1.115 1.1066 1.1058 1.1066 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 119.4572 120.1032 119.0592 117.9603 118.9498 114.2169 117.2586 113.4255 109.2789 109.2343 109.2359 109.2188 106.1934 113.4051 109.2499 109.2385 109.2763 109.2218 106.1965 113.4296 109.2288 109.332 109.2257 109.1786 106.1915 113.4048 109.2271 109.2437 109.2403 109.2745 106.198 113.301 109.1765 109.2583 109.5036 109.1474 106.2088 113.4044 109.2418 109.2531 109.2245 109.2641 106.2006 113.2432 109.991 109.242 108.2311 109.2838 106.6329 113.3811 109.3028 109.324 109.1713 109.2115 106.1992 112.8707 109.4443 109.8071 108.0898 109.1324 107.3319 113.0197 109.1438 109.1167 109.5632 109.5351 106.2349 109.7627 112.3657 110.635 108.6571 108.4544 106.8429 110.9353 111.5898 110.9682 107.8029 107.5759 107.7976 127.0851 119.7971 113.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 164.9638 43.9388 -75.3851 6.6885 -172.3203 -154.4647 24.6 5.9509 -174.9843 -143.0914 37.7683 2.2661 -176.8742 -179.6462 58.2008 -57.5717 58.2178 -63.9352 -179.7077 -57.5648 -179.7177 64.5097 179.8521 57.7629 -58.044 -57.988 179.9228 64.1159 57.762 -64.3272 179.866 179.9361 57.8464 -57.9181 -57.9257 179.9847 64.2201 57.8523 -64.2374 179.9981 -179.8403 -57.5199 58.2375 -57.7494 64.571 -179.6717 57.9705 -179.7091 -63.9518 -179.6294 -57.5495 58.2315 -57.5471 64.5328 -179.6862 58.2418 -179.6783 -63.8972 179.5223 -59.2419 57.4761 57.384 178.6199 -64.6622 -58.4935 62.7423 179.4603 179.9331 57.8931 -57.9598 57.8436 -64.1964 179.9507 -57.934 -179.974 64.1732 177.6102 57.1929 -60.3839 55.3881 -65.0292 177.394 -60.3669 179.2158 61.6389 -179.7747 58.0436 -57.6485 -57.6616 -179.8433 64.4646 58.0555 -64.1262 -179.8183 -64.7948 58.4398 174.2299 56.3945 179.6292 -64.5807 172.8205 -63.9449 51.8452 59.6583 179.8864 -59.8698 -178.3951 -58.167 62.0768 -62.2331 57.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45N2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402057 0.000000 2.317872 2.279257 0.000000 6.756022 8.929270 8.627130 0.000000 7.856418 9.994629 9.530486 1.532478 0.000000 5.362208 7.484578 7.196122 1.530563 2.558913 0.000000 9.266174 11.435995 10.991906 2.598797 1.532921 3.953834 0.000000 4.382039 6.512241 6.471598 2.558253 3.930073 1.532021 5.156156 0.000000 10.376583 12.511126 11.939600 3.955476 2.560963 5.118628 1.530695 6.467895 0.000000 2.964731 5.020951 5.065493 3.928586 5.118174 2.559403 6.482343 1.530908 7.677562 0.000000 11.752807 13.923730 13.366876 5.155853 3.931470 6.467122 2.559526 7.713241 1.532264 9.016222 0.000000 2.446319 4.314576 4.762050 5.084018 6.426533 3.908943 7.682369 2.526309 8.979017 1.532345 10.239104 0.000000 12.901338 15.039070 14.382878 6.482175 5.120295 7.677645 3.929463 9.015961 2.560655 10.235825 1.529093 11.532019 0.000000 1.463603 2.809406 3.638791 6.422412 7.659160 5.100575 9.002196 3.893436 10.219153 2.541985 11.546340 1.524549 12.777574 0.000000 14.236100 16.403029 15.778725 7.674972 6.420810 8.971244 5.078333 10.232393 3.901082 11.525680 2.519247 12.758117 1.521320 14.059646 0.000000 1.296749 1.377139 1.375009 7.974831 9.006042 6.538602 10.450273 5.636476 11.501414 4.171060 12.910703 3.646991 14.009622 2.352164 15.376331 0.000000 6.851688 9.134820 8.707254 1.096754 2.155543 2.159589 2.858040 2.783497 4.255285 4.208295 5.291187 5.185534 6.665143 6.589134 7.768790 8.106434 0.000000 7.150255 9.217105 9.168957 1.096885 2.155314 2.154771 2.806338 2.788214 4.247457 4.219413 5.286815 5.208819 6.685781 6.597147 7.769775 8.381031 1.760936 0.000000 7.742761 9.927010 9.219070 2.148371 1.097582 2.796411 2.153222 4.213799 2.757614 5.240876 4.175048 6.604378 5.187406 7.751856 6.560431 8.846306 2.473036 3.052482 0.000000 7.949642 9.938727 9.586256 2.152133 1.097517 2.746241 2.147631 4.188082 2.788951 5.200448 4.229980 6.585624 5.259740 7.709711 6.618612 9.034052 3.054863 2.521485 1.756441 0.000000 5.567069 7.472982 7.346830 2.157065 2.789447 1.096892 4.211626 2.156560 5.222798 2.791586 6.628618 4.211623 7.751708 5.230400 9.086839 6.647504 3.062687 2.497158 3.142096 2.524515 0.000000 5.180183 7.372871 6.760576 2.154850 2.779575 1.096934 4.240699 2.156493 5.220071 2.777383 6.625622 4.190258 7.725269 5.225328 9.079240 6.298654 2.508452 3.057787 2.567801 3.044336 1.761090 0.000000 9.569425 11.666183 11.428251 2.851042 2.158336 4.244596 1.096746 5.297165 2.158582 6.674540 2.814132 7.786700 4.238648 9.141031 5.213059 10.770828 3.228249 2.617688 3.057794 2.482826 4.384183 4.771074 0.000000 9.373514 11.634042 11.105544 2.811515 2.152425 4.253779 1.096936 5.281474 2.155670 6.678091 2.760392 7.766597 4.190081 9.146168 5.172018 10.592526 2.630941 3.087614 2.511343 3.049965 4.753462 4.467791 1.760787 0.000000 4.957160 6.890038 7.168419 2.788813 4.218834 2.155938 5.271966 1.097062 6.658857 2.158316 7.810447 2.754296 9.172557 4.162178 10.313203 6.186968 3.110939 2.569119 4.745010 4.395364 2.496349 3.059098 5.183584 5.441662 0.000000 4.538471 6.801877 6.587560 2.773110 4.202250 2.154499 5.280567 1.097192 6.644780 2.156682 7.793205 2.735432 9.137461 4.173392 10.291742 5.831430 2.546913 3.100342 4.378819 4.707218 3.058151 2.505044 5.498576 5.176221 1.761399 0.000000 10.481046 12.500608 12.019248 4.259907 2.813285 5.245549 2.156475 6.657056 1.096874 7.764430 2.159293 9.124091 2.796730 10.289199 4.184522 11.557762 4.797136 4.465439 3.109043 2.593825 5.117594 5.398473 2.485775 3.059082 6.798444 7.002920 0.000000 10.240244 12.405008 11.642057 4.198570 2.760974 5.199345 2.155676 6.600064 1.097088 7.712226 2.153648 9.058848 2.775808 10.238455 4.200062 11.325475 4.393509 4.735598 2.502803 3.082778 5.377679 5.067611 3.060547 2.520420 6.962022 6.715420 1.761040 0.000000 2.645746 4.873118 4.444238 4.200539 5.219077 2.775867 6.647795 2.154912 7.731231 1.096207 9.116069 2.169994 10.256583 2.806133 11.594854 3.805437 4.387785 4.734801 5.109535 5.350955 3.104587 2.542461 7.008195 6.803559 3.059931 2.507047 7.854172 7.609724 0.000000 3.297316 4.976940 5.260150 4.230729 5.260016 2.802346 6.665025 2.159359 7.771908 1.096602 9.156742 2.164148 10.316848 2.760980 11.640707 4.316682 4.751756 4.419398 5.457031 5.110381 2.586635 3.119606 6.784699 7.027988 2.497364 3.062028 7.703450 7.858900 1.765283 0.000000 12.022362 14.145783 13.757889 5.305875 4.232062 6.673507 2.787333 7.832324 2.152453 9.183180 1.097098 10.344375 2.156704 11.684333 2.718670 13.202077 5.511986 5.207594 4.721132 4.433567 6.768502 7.000707 2.594821 3.076638 7.775225 7.962267 2.494742 3.054573 9.409369 9.275212 0.000000 11.801792 14.050846 13.421426 5.242849 4.189731 6.626266 2.775664 7.769364 2.157461 9.126688 1.097178 10.271861 2.154467 11.626315 2.761966 12.989137 5.147645 5.424372 4.342307 4.732499 6.958753 6.740689 3.135023 2.523504 7.902090 7.694096 3.062014 2.506418 9.195966 9.394078 1.760696 0.000000 2.698987 4.731710 4.888658 5.196639 6.589960 4.187424 7.764212 2.764717 9.099535 2.158556 10.294928 1.097155 11.618598 2.153908 12.800094 3.922493 5.064015 5.394105 6.696030 6.920486 4.732565 4.362137 7.929904 7.693988 3.107594 2.517841 9.371492 9.129423 2.497841 3.065934 10.443939 10.210949 0.000000 3.387207 4.898345 5.692338 5.183722 6.591940 4.182098 7.740594 2.735827 9.101136 2.162953 10.292416 1.096575 11.637443 2.146095 12.802816 4.474627 5.339324 5.074666 6.940353 6.712315 4.396600 4.708772 7.690504 7.850004 2.507073 3.029409 9.217172 9.309521 3.072626 2.525110 10.281405 10.347621 1.764650 0.000000 12.825738 14.988966 14.173427 6.660243 5.258003 7.765852 4.236494 9.139831 2.823815 10.295483 2.161925 11.623333 1.095993 12.826002 2.150683 13.901781 6.771208 7.030837 5.092793 5.466997 7.898619 7.658441 4.782997 4.396798 9.422195 9.210295 3.172333 2.592727 10.199756 10.421982 3.064027 2.486803 11.665501 11.828966 0.000000 12.980618 15.026039 14.437514 6.676679 5.249533 7.762652 4.218379 9.156459 2.779218 10.301504 2.161857 11.648878 1.096065 12.834705 2.146742 14.049178 7.026966 6.839036 5.370387 5.157708 7.681716 7.839381 4.432269 4.723822 9.284388 9.404369 2.566552 3.074584 10.344354 10.266309 2.525088 3.062820 11.835648 11.736875 1.765120 0.000000 2.114797 2.776995 3.972367 6.613583 7.764171 5.237657 9.137928 4.180062 10.299560 2.783677 11.661183 2.149734 12.852103 1.096883 14.159481 2.665381 6.950146 6.717358 7.918510 7.659975 5.135779 5.439785 9.216984 9.406772 4.329334 4.704084 10.253367 10.365951 3.166747 2.551488 11.755170 11.841352 3.056367 2.471684 12.942932 12.816926 0.000000 2.111359 2.788234 3.973340 7.222118 8.538991 5.995762 9.819364 4.663990 11.097551 3.474724 12.375641 2.141182 13.654344 1.096588 14.894516 2.668631 7.307223 7.317352 8.671813 8.638628 6.181358 6.176526 9.908401 9.902365 4.796887 4.805817 11.205686 11.149601 3.798480 3.754472 12.474963 12.409660 2.462050 2.437354 13.726747 13.745527 1.780458 0.000000 14.467654 16.595606 16.115726 7.793976 6.621243 9.131583 5.218762 10.337102 4.197540 11.666333 2.782116 12.856088 2.169728 14.182506 1.094756 15.627264 7.946189 7.734796 6.931523 6.752509 9.192643 9.365631 5.120902 5.381322 10.302109 10.441134 4.365064 4.736777 11.835459 11.738127 2.527236 3.138290 12.938441 12.808272 3.068593 2.501067 14.241868 14.988982 0.000000 15.053319 17.198078 16.514303 8.593635 7.268432 9.827263 6.009470 11.141496 4.710993 12.386217 3.470209 13.663320 2.159596 14.927131 1.094424 16.162349 8.719194 8.734086 7.327788 7.394844 9.897068 9.875967 6.193239 6.151617 11.259701 11.227537 4.870028 4.875298 12.409565 12.467243 3.729661 3.758745 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4.251783 5.280276 5.276477 6.689306 6.686456 7.816593 8.369563 1.775859 0.000000 7.818054 9.742984 8.968743 2.179990 1.110287 2.814769 2.180423 4.257409 2.812788 5.286796 4.257242 6.693152 5.287588 7.814000 6.692810 8.727940 2.534029 3.095453 0.000000 8.106924 9.834532 9.467357 2.179958 1.110442 2.809734 2.179831 4.252496 2.811417 5.278843 4.252164 6.682728 5.282458 7.815875 6.684620 9.013861 3.095832 2.537222 1.775843 0.000000 5.669285 7.332614 7.208255 2.179906 2.811106 1.110508 4.252141 2.179933 5.282330 2.808244 6.688743 4.245593 7.825134 5.276428 9.199918 6.584116 3.095435 2.535660 3.137568 2.579752 0.000000 5.234790 7.196366 6.526554 2.180935 2.814764 1.110092 4.258849 2.179013 5.289783 2.809069 6.699788 4.250714 7.836338 5.261368 9.214273 6.173660 2.535768 3.095913 2.589460 3.134108 1.775681 0.000000 9.622873 11.595837 11.243139 2.811343 2.179818 4.252259 1.110333 5.282440 2.180001 6.687810 2.809276 7.819543 4.252764 9.199262 5.273796 10.707705 3.138689 2.579827 3.095620 2.535049 4.441733 4.790221 0.000000 9.382029 11.519534 10.827820 2.812170 2.180041 4.256573 1.110342 5.287491 2.180452 6.695242 2.815249 7.829642 4.257630 9.198890 5.282596 10.469381 2.587043 3.131137 2.535919 3.095421 4.788194 4.453942 1.775817 0.000000 5.040848 6.968879 7.142120 2.808727 4.251409 2.179630 5.279154 1.110960 6.687864 2.183204 7.821792 2.806937 9.203973 4.258853 10.377213 6.231492 3.131525 2.578265 4.788170 4.443738 2.536989 3.094645 5.158074 5.458638 0.000000 4.538789 6.816893 6.444671 2.815398 4.257821 2.180261 5.290549 1.110380 6.698555 2.178158 7.837220 2.809780 9.218635 4.233450 10.395911 5.787610 2.587990 3.138167 4.450742 4.789404 3.095677 2.532770 5.467972 5.175017 1.776475 0.000000 10.613993 12.369512 11.860694 4.252461 2.809375 5.280654 2.180108 6.689307 1.110451 7.821502 2.179868 9.199150 2.811227 10.376230 4.249476 11.510972 4.789105 4.445396 3.131541 2.579875 5.159618 5.462271 2.537574 3.095895 6.809844 7.045779 0.000000 10.402764 12.305450 11.475440 4.256795 2.814839 5.289966 2.180171 6.698091 1.110337 7.833841 2.180296 9.212956 2.812513 10.381956 4.252907 11.296884 4.449551 4.788708 2.587431 3.138701 5.467348 5.176882 3.095578 2.533873 7.044040 6.824860 1.775937 0.000000 2.649593 4.686952 4.255677 4.271666 5.306399 2.830440 6.714384 2.186797 7.853135 1.107363 9.235092 2.162267 10.418868 2.761448 11.778089 3.658904 4.462002 4.801819 5.193458 5.482013 3.153968 2.604012 7.060777 6.840318 3.101933 2.533005 7.968824 7.780869 0.000000 3.451016 4.914430 5.255557 4.249734 5.277507 2.806552 6.685343 2.180209 7.820361 1.111489 9.200936 2.179036 10.382325 2.819039 11.740019 4.334971 4.786083 4.442530 5.459825 5.154793 2.575051 3.127691 6.805988 7.040945 2.542558 3.095110 7.734648 7.948749 1.779404 0.000000 12.094729 14.052766 13.573640 5.284133 4.253720 6.690563 2.812966 7.827041 2.180812 9.205199 1.110357 10.383335 2.179517 11.743647 2.801386 13.140119 5.469653 5.161365 4.790194 4.442765 6.808789 7.048284 2.581550 3.140426 7.739584 7.957756 2.535952 3.096261 9.488456 9.286895 0.000000 11.910948 13.997561 13.239463 5.288661 4.258262 6.698985 2.813830 7.835660 2.181102 9.216811 1.110377 10.396713 2.180053 11.749860 2.805122 12.954138 5.176010 5.460827 4.454477 4.789757 7.045860 6.830563 3.132425 2.588979 7.947505 7.763957 3.096211 2.536654 9.332287 9.467046 1.775877 0.000000 2.668536 4.859186 4.909080 5.278936 6.689755 4.249708 7.825979 2.802737 9.209239 2.178334 10.391956 1.107753 11.757438 2.161435 12.958642 3.966983 5.165307 5.450223 6.821334 7.035915 4.780354 4.448526 7.940529 7.752220 3.118208 2.577462 9.460750 9.307846 2.523539 3.094422 10.477755 10.341052 0.000000 3.423922 5.021891 5.757437 5.306857 6.709404 4.268420 7.849469 2.834418 9.227153 2.184790 10.411300 1.110139 11.772674 2.176805 12.974495 4.550507 5.496562 5.185915 7.064714 6.822013 4.447135 4.801773 7.765521 7.980728 2.608010 3.172679 9.306935 9.491795 3.086093 2.525162 10.346867 10.514581 1.786682 0.000000 12.985064 14.872150 14.009017 6.694042 5.286076 7.832809 4.253719 9.214380 2.811174 10.395947 2.178349 11.757529 1.109263 12.952990 2.182268 13.869180 6.820820 7.041522 5.170971 5.463704 7.951218 7.760399 4.785786 4.447260 9.465276 9.309982 3.134369 2.583557 10.364370 10.479383 3.093357 2.532722 11.834173 11.980705 0.000000 13.149623 14.919602 14.320539 6.687272 5.278722 7.821784 4.250572 9.203602 2.807709 10.381773 2.178094 11.742115 1.109395 12.943435 2.182004 14.038558 7.043422 6.809330 5.458567 5.158144 7.737867 7.948463 4.443166 4.787344 9.288377 9.469001 2.578283 3.130698 10.501003 10.312877 2.534082 3.093609 11.950416 11.830534 1.774632 0.000000 2.167119 2.745406 4.006126 6.686275 7.817326 5.272010 9.202204 4.249446 10.380649 2.797189 11.746739 2.177561 12.951239 1.119522 14.299176 2.677696 7.036215 6.820147 7.934085 7.736782 5.157172 5.436141 9.296327 9.462362 4.464334 4.776829 10.316611 10.473011 3.080653 2.582485 11.818550 11.956452 3.083981 2.526028 13.025397 12.894871 0.000000 2.142121 3.051939 4.181498 7.327767 8.642556 6.069867 9.910394 4.745427 11.220038 3.515978 12.493331 2.171576 13.799738 1.115026 15.070087 2.849763 7.438266 7.417371 8.775573 8.752808 6.230517 6.251289 9.973871 9.995086 4.889093 4.909849 11.301969 11.326252 3.797981 3.794796 12.542277 12.565324 2.508277 2.440828 13.885909 13.861345 1.794435 0.000000 14.636438 16.578382 16.012475 7.859716 6.721690 9.238727 5.316311 10.422075 4.282484 11.782056 2.842490 12.986300 2.197792 14.333051 1.106559 15.651742 7.990130 7.774750 7.075679 6.838848 9.320622 9.504259 5.194958 5.501446 10.352930 10.525050 4.469766 4.814855 12.012199 11.841389 2.613419 3.166301 13.065273 12.960046 3.108262 2.548193 14.392578 15.147128 0.000000 15.256423 17.156433 16.414546 8.675109 7.364413 9.947156 6.101191 11.253760 4.782741 12.527970 3.541045 13.828514 2.205454 15.099389 1.105769 16.192157 8.799646 8.787384 7.471930 7.463648 10.017561 10.032014 6.264150 6.272509 11.335552 11.353797 4.938328 4.942362 12.617692 12.578232 3.818178 3.822038 13.909040 13.922374 2.531842 2.530391 15.149234 15.983403 1.787571 0.000000 14.489985 16.537410 15.734642 7.867790 6.729494 9.250237 5.321049 10.433961 4.286458 11.796807 2.844641 13.002651 2.198203 14.343955 1.106551 15.501070 7.795828 7.982527 6.856668 7.075316 9.501521 9.348547 5.494987 5.208805 10.515301 10.383758 4.815330 4.477635 11.894277 11.989626 3.163868 2.619836 12.960796 13.100511 2.548013 3.108373 14.512475 15.172062 1.785616 1.787505 0.000000 3.296796 1.017768 2.545155 9.530304 10.432574 8.008933 11.925000 7.266944 12.918783 5.728282 14.385583 5.308323 15.437182 3.842132 16.878479 2.110079 9.816674 9.915320 10.247985 10.334859 7.886937 7.759671 12.231058 12.158966 7.771401 7.633330 12.835449 12.774695 5.360589 5.560446 14.637940 14.585833 5.812029 5.940859 15.317198 15.362104 3.546386 4.053567 17.125908 17.632236 17.087259 0.000000 2.697986 1.015879 3.281513 8.839555 9.915158 7.378518 11.343404 6.398537 12.470781 4.892313 13.876261 4.136772 15.035627 2.608113 16.419408 2.097766 9.118482 9.061293 9.899641 9.840151 7.282761 7.350364 11.513317 11.565443 6.708312 6.773745 12.407271 12.462731 4.832413 4.752849 14.013324 14.063604 4.702869 4.558763 15.029102 14.977738 2.293859 2.550477 16.569073 17.240211 16.617858 1.742813 0.000000 3.198399 2.580983 1.019655 9.478167 10.347210 8.049146 11.782966 7.365818 12.757452 5.992935 14.186422 5.668943 15.226611 4.480969 16.640556 2.099473 9.521200 10.068698 9.958632 10.476177 8.220045 7.536733 12.259942 11.821963 8.116791 7.415240 12.857348 12.448152 5.269802 6.223064 14.583291 14.224970 5.751636 6.592990 14.968637 15.304798 4.751433 4.778234 17.012318 17.389840 16.710529 2.528208 3.560259 0.000000 2.485885 3.254693 1.019252 7.974097 8.813622 6.612809 10.211189 6.027736 11.182483 4.814625 12.584509 4.747239 13.632021 3.952270 15.024155 2.048075 7.945672 8.647942 8.373622 9.035970 6.912177 6.007790 10.742980 10.193348 6.898953 5.984131 11.353640 10.842542 3.929650 5.219589 13.018296 12.576162 4.712840 5.801271 13.354676 13.767161 4.407778 4.522854 15.421728 15.781670 15.054234 3.539349 4.110468 1.740854 0.000000 1.7153012 0.0776561 0.0755360 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= 201 201 201 201 201 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 8754 LenP2D= 27117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 201 201 201 201 201 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -675.580697317709 -675.692150810000 -0.111453492291 -676.012995940534 -0.320845130534 -675.371339465945 0.641656474589 -676.024436319043 -0.653096853099 -676.095435104236 -0.070998785193 -676.095548159879 -0.000113055643 -676.095606369216 -0.000058209336 -676.095610466485 -0.000004097269 -676.095495868853 0.000114597632 -676.095495949266 -0.000000080413 -676.095495978014 -0.000000028748 -676.095496013144 -0.000000035130 -676.095496021483 -0.000000008340 -676.095496021550 -0.000000000067 -676.095496021571 -0.000000000021 -676.095496022 16 6.733066155065e+02 -3.607425024323e+03 1.240073923526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340140. IVT= 164264 IEndB= 164264 NGot= 2818572288 MDV= 2533483769 LenX= 2533483769 LenY= 2533435804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54302562e+00 3.25692735e-01 5.51311124e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011755117 -0.001701750 -0.005175679 0.019075800 -0.014074028 0.016391618 0.007552181 0.027386102 -0.009354810 -0.004268686 -0.000083256 0.001316981 -0.000102768 0.002048451 0.002069515 -0.000426522 -0.002064959 -0.002173238 0.004194392 -0.000000513 -0.001605340 -0.002322128 0.003627999 0.002759632 -0.000089574 -0.001433975 -0.001966590 -0.003796507 -0.004993381 -0.005392107 0.004971409 0.002676979 0.002856778 -0.001115858 0.004687605 0.002868627 0.001803369 -0.004172997 -0.001011690 -0.003757241 0.003909714 -0.008178117 -0.005340527 0.003231326 0.000636295 -0.004654915 0.006215620 -0.005322960 0.000374287 -0.001853577 -0.008381215 -0.000884334 -0.008568677 0.002102863 0.000718713 0.008130320 -0.002553106 0.001031288 0.002171857 0.008435867 -0.000046089 0.001603735 0.008311587 0.001395524 0.008092664 -0.002054043 -0.001476649 -0.008029363 0.002753435 -0.001238992 -0.002450358 -0.008411671 -0.001423313 -0.008432672 0.002158226 0.000155775 -0.001501903 -0.008172081 0.000086681 0.002065012 0.008179041 0.001871760 0.007903595 -0.002491747 0.004555466 0.005349552 -0.001560593 0.000935643 0.001186792 0.008831490 -0.002366964 -0.007679202 0.002631779 -0.000359129 -0.001917477 -0.007936349 0.001146409 0.000460821 -0.006656920 -0.001997821 -0.008296510 0.002901211 0.002238755 0.007489213 -0.002450867 0.001615908 0.002525692 0.007731180 -0.000061712 -0.003485288 0.013046139 0.008854255 -0.010177510 -0.001464841 -0.001833619 -0.006550730 0.002649812 -0.007631577 0.003143080 0.000860042 -0.001265323 -0.001978916 -0.007107435 0.002039207 -0.000246843 0.001243580 -0.003167294 -0.000703099 -0.001296181 0.000824094 0.001056230 -0.000153472 -0.004058254 -0.004565375 0.000135355 0.027386102 0.005704146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.105623796848 -676.105676294437 -0.000052497589 -676.105676500492 -0.000000206055 -676.105801061799 -0.000124561307 -676.105801053031 0.000000008769 -676.105801219586 -0.000000166555 -676.105801226365 -0.000000006779 -676.105801239636 -0.000000013271 -676.105801239806 -0.000000000170 -676.105801239793 0.000000000013 -676.105801240 10 6.723979410400e+02 -3.588396563452e+03 1.231037881044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340140. IVT= 164264 IEndB= 164264 NGot= 2818572288 MDV= 2533483769 LenX= 2533483769 LenY= 2533435804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.005234 -13.994320 -13.946206 -9.984888 -9.905249 -9.881779 -9.878506 -9.877964 -9.877246 -9.876241 -9.874937 -9.874138 -9.873099 -9.871220 -9.870678 -9.865743 -0.880040 -0.786420 -0.776374 -0.721445 -0.708403 -0.690607 -0.667596 -0.639245 -0.606572 -0.572470 -0.544755 -0.526666 -0.506748 -0.503682 -0.497110 -0.493921 -0.481813 -0.467533 -0.420107 -0.417746 -0.410520 -0.400781 -0.384929 -0.381655 -0.372693 -0.359377 -0.358887 -0.350765 -0.337868 -0.334011 -0.322087 -0.315777 -0.309733 -0.304167 -0.289743 -0.286906 -0.275609 -0.272761 -0.271835 -0.268240 -0.264797 -0.262437 -0.261969 -0.257046 -0.240559 -0.214699 -0.181396 -0.170733 0.022715 0.051784 0.084487 0.092100 0.095337 0.097058 0.103450 0.110395 0.113438 0.118615 0.124962 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2.597348 2.576212 2.567255 2.596133 2.654752 2.745510 2.712829 2.714746 3.078464 2.863597 2.827036 2.987215 3.442995 3.416651 3.099181 2.838962 57.399126 57.416938 57.417123 57.415766 57.413029 57.408780 57.402481 57.394081 57.385246 57.380509 57.373843 57.375125 57.372138 80.072569 80.073869 80.070971 6.723979410400D+02 PT5018.300S 2017-04-16T02:11:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.097252 -0.667013 -0.656298 -0.398976 -0.387689 -0.394896 -0.396197 -0.388109 -0.382136 -0.378609 -0.358943 -0.404983 -0.372311 -0.475760 -0.701808 0.240993 0.198642 0.194919 0.195150 0.193882 0.195872 0.198187 0.198271 0.193650 0.188246 0.195851 0.195892 0.192717 0.234593 0.180208 0.190482 0.193110 0.209068 0.181706 0.201205 0.200113 0.192002 0.205079 0.211849 0.216712 0.211746 0.295031 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00523 -13.99432 -13.94621 -9.98489 -9.90525 -9.88178 -9.87851 -9.87796 -9.87725 -9.87624 -9.87494 -9.87414 -9.87310 -9.87122 -9.87068 -9.86574 -0.88004 -0.78642 -0.77637 -0.72145 -0.70840 -0.69061 -0.66760 -0.63924 -0.60657 -0.57247 -0.54476 -0.52667 -0.50675 -0.50368 -0.49711 -0.49392 -0.48181 -0.46753 -0.42011 -0.41775 -0.41052 -0.40078 -0.38493 -0.38165 -0.37269 -0.35938 -0.35889 -0.35077 -0.33787 -0.33401 -0.32209 -0.31578 -0.30973 -0.30417 -0.28974 -0.28691 -0.27561 -0.27276 -0.27183 -0.26824 -0.26480 -0.26244 -0.26197 -0.25705 -0.24056 -0.21470 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-0.00048 -0.05658 0.00668 -0.00318 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 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15967 0.83050 0.87201 0.71934 0.98539 0.91644 1.04240 0.22630 0.03937 0.31812 1.15909 0.83141 0.81973 0.72086 1.10420 0.98703 1.05593 0.41410 0.21723 0.34777 1.15915 0.83129 0.82481 0.74110 0.99472 1.01504 1.12298 0.20589 0.29147 0.44867 1.17431 0.81421 0.72359 0.61798 0.86106 0.88720 0.90216 0.05318 0.16065 0.19009 1.17431 0.81421 0.72359 0.61814 0.86004 0.88834 0.90207 0.05192 0.16256 0.18924 1.17431 0.81421 0.72353 0.61839 0.85970 0.88909 0.90144 0.05264 0.16353 0.18951 1.17431 0.81421 0.72363 0.61808 0.86039 0.88758 0.90247 0.05275 0.15985 0.18850 1.17431 0.81421 0.72360 0.61927 0.86259 0.88568 0.90214 0.05222 0.15427 0.18600 1.17431 0.81422 0.72391 0.61742 0.86030 0.88797 0.90239 0.04798 0.16051 0.18366 1.17430 0.81423 0.72428 0.61176 0.85568 0.90191 0.89779 0.04751 0.17134 0.17076 1.17432 0.81423 0.72491 0.61151 0.85962 0.88701 0.90222 0.04470 0.15324 0.18151 1.17432 0.81416 0.72632 0.61632 0.85198 0.88576 0.91232 0.05159 0.16459 0.19391 1.17431 0.81428 0.72452 0.60678 0.85329 0.89018 0.90486 0.04468 0.16236 0.18146 1.17435 0.81423 0.73012 0.65417 0.90221 0.83107 0.89250 0.16816 0.08804 0.20293 1.17427 0.81436 0.72501 0.68393 0.87788 0.90937 0.91085 0.15840 0.21904 0.22400 1.17447 0.81457 0.78452 0.19064 0.85228 0.85176 0.81355 0.15637 0.00424 0.14991 0.51393 0.29297 0.51399 0.29516 0.51393 0.29316 0.51393 0.29458 0.51399 0.29644 0.51384 0.29156 0.51385 0.29534 0.51383 0.29435 0.51411 0.30350 0.51372 0.29434 0.51369 0.29782 0.51371 0.29701 0.51102 0.26208 0.51397 0.31247 0.51359 0.29939 0.51357 0.29880 0.51232 0.28134 0.51423 0.30617 0.51424 0.29103 0.51420 0.29149 0.51154 0.31009 0.51429 0.27797 0.51098 0.27957 0.51147 0.27428 0.51098 0.27937 0.49360 0.19909 0.49487 0.17159 0.49635 0.21381 0.49070 0.19285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.109537 -0.657371 -0.635140 -0.384427 -0.384410 -0.386336 -0.381767 -0.374306 -0.372656 -0.369539 -0.353261 -0.391267 -0.356722 -0.457781 -0.697108 0.207684 0.193094 0.190845 0.192915 0.191497 0.189570 0.194607 0.190802 0.191816 0.182388 0.191946 0.188492 0.189272 0.226904 0.173567 0.187025 0.187627 0.206335 0.179608 0.194734 0.194312 0.178372 0.207734 0.209447 0.214253 0.209649 0.307307 0.333538 0.289839 0.316450 0.00000 1.14526494e+00 3.03950959e-01 5.71995843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9110 0.7726 1.4539 3.3443 -73.6827 -98.5180 -100.5975 7.8082 9.9369 -4.1028 17.2501 -7.5853 -9.6648 7.8082 9.9369 -4.1028 392.9769 15.5505 3.3573 58.0785 78.6202 77.2341 35.1044 7.3356 -8.9429 -14.7183 -15497.1628 -768.3502 -274.3119 729.9375 496.6631 156.7460 -42.2069 30.2026 -5.0977 -2766.7321 -2828.5687 -165.3582 -117.9602 -58.6902 62.7488 0 -676.1058012 4.463E-9 1.296E-5 12.8250178,-5.6394814,-7.1855364,5.8051992,7.3878102,-3.0503272 C01 [X(C13H29N3)] 1.1452649 0.303951 0.5719958 @ -0.000017745 -0.000043438 -0.000002816 0.000049155 0.000015029 -0.000029668 -0.000016732 0.000024681 -0.000005407 -0.000012144 -0.000003992 0.000006978 -0.000010716 -0.000001301 0.000001466 0.000021123 -0.000003112 -0.000012401 0.000020874 0.000009682 0.000002168 0.000012304 0.000021182 0.000011411 -0.000008313 0.000003121 -0.000006695 -0.000029782 -0.000022670 -0.000023075 -0.000006992 -0.000000948 0.000005441 -0.000008584 0.000017735 0.000018623 -0.000002470 -0.000018192 -0.000010161 -0.000009164 0.000010143 -0.000009754 -0.000004021 0.000002731 0.000005270 -0.000011653 0.000021787 -0.000030110 0.000006490 0.000000196 0.000001421 -0.000001016 -0.000000563 0.000001720 -0.000000970 -0.000007594 -0.000004054 0.000003251 0.000002974 -0.000002903 -0.000008769 0.000000884 -0.000000335 0.000001303 -0.000002417 0.000002673 0.000001422 -0.000001495 0.000005546 -0.000006892 -0.000006310 -0.000000308 0.000005606 0.000003794 0.000008210 -0.000001529 -0.000009368 -0.000002540 -0.000004512 -0.000003422 -0.000003162 0.000002289 -0.000003215 0.000001142 0.000001322 0.000007500 0.000011374 0.000010909 0.000010455 0.000006258 0.000000119 -0.000004747 -0.000003629 0.000003871 -0.000000249 0.000000249 0.000002600 -0.000000188 0.000001463 0.000000013 -0.000006825 0.000005529 -0.000003838 0.000000588 -0.000001838 0.000004939 0.000002501 -0.000000741 -0.000003270 -0.000005946 0.000005117 -0.000005124 0.000010469 -0.000003655 0.000002969 -0.000003115 0.000001063 0.000005279 -0.000002086 -0.000006498 0.000002085 -0.000009874 -0.000002825 0.000011700 0.000039390 0.000019906 -0.000014409 -0.000024942 0.000021951 0.000041260 0.000002489 0.000028262 -0.000022238 -0.000021319 -0.000010663 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45N2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000008204 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H29N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45N2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12581.inp" -scrdir="/scratch/" chk=000008204-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 000008204 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000048 0.000014 0.010805 0.002953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.499627e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.8549270955 218 500 218 64 64 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45N2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.434397 0.000000 2.352400 2.348070 0.000000 6.828746 8.867856 8.462705 0.000000 7.947811 9.872067 9.336679 1.545392 0.000000 5.433415 7.377278 7.029724 1.545423 2.583703 0.000000 9.325942 11.329380 10.774683 2.583463 1.545496 3.967162 0.000000 4.435079 6.502529 6.368189 2.583853 3.967401 1.545498 5.167301 0.000000 10.497094 12.403677 11.761541 3.967028 2.583555 5.167248 1.545509 6.514615 0.000000 3.042388 4.975936 5.005462 3.965573 5.165074 2.581378 6.512551 1.544741 7.748604 0.000000 11.861377 13.835875 13.189975 5.166997 3.967100 6.514411 2.583545 7.750809 1.545490 9.080197 0.000000 2.471724 4.395055 4.788724 5.162083 6.509032 3.961475 7.745492 2.578254 9.076820 1.542784 10.328952 0.000000 13.060878 14.953311 14.244140 6.514392 5.167119 7.750790 3.967317 9.082441 2.583575 10.332119 1.545958 11.651599 0.000000 1.477828 2.894973 3.708677 6.501884 7.736607 5.152942 9.069137 3.955591 10.320160 2.571789 11.643627 1.543625 12.903716 0.000000 14.408934 16.361481 15.655522 7.744134 6.508859 9.076419 5.160699 10.327915 3.962288 11.648943 2.577163 12.906008 1.544238 14.215401 0.000000 1.311654 1.407122 1.406886 7.923798 8.932646 6.466577 10.366331 5.612091 11.451931 4.149917 12.865282 3.689761 13.995671 2.410585 15.387677 0.000000 6.900350 9.104863 8.524861 1.110364 2.180422 2.179891 2.815050 2.813067 4.257177 4.254866 5.290055 5.283932 6.698068 6.677678 7.829374 8.053167 0.000000 7.232860 9.210406 9.055387 1.110431 2.179895 2.179719 2.809270 2.811057 4.252408 4.251783 5.280276 5.276477 6.689306 6.686457 7.816594 8.369563 1.775859 0.000000 7.818054 9.742985 8.968743 2.179990 1.110287 2.814770 2.180422 4.257410 2.812788 5.286797 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3.095577 2.533873 7.044040 6.824860 1.775937 0.000000 2.649593 4.686952 4.255677 4.271667 5.306399 2.830439 6.714385 2.186797 7.853135 1.107363 9.235092 2.162268 10.418867 2.761449 11.778089 3.658905 4.462002 4.801819 5.193459 5.482013 3.153969 2.604013 7.060777 6.840318 3.101934 2.533006 7.968825 7.780869 0.000000 3.451016 4.914429 5.255557 4.249735 5.277507 2.806552 6.685343 2.180208 7.820361 1.111489 9.200937 2.179036 10.382324 2.819039 11.740019 4.334971 4.786083 4.442530 5.459826 5.154793 2.575051 3.127691 6.805988 7.040945 2.542558 3.095110 7.734648 7.948749 1.779404 0.000000 12.094729 14.052766 13.573640 5.284132 4.253720 6.690563 2.812966 7.827041 2.180812 9.205200 1.110357 10.383335 2.179517 11.743647 2.801386 13.140119 5.469652 5.161365 4.790194 4.442765 6.808788 7.048283 2.581550 3.140426 7.739583 7.957756 2.535952 3.096261 9.488455 9.286895 0.000000 11.910949 13.997561 13.239464 5.288661 4.258262 6.698986 2.813830 7.835661 2.181103 9.216812 1.110377 10.396714 2.180053 11.749861 2.805122 12.954139 5.176011 5.460828 4.454477 4.789757 7.045860 6.830563 3.132425 2.588980 7.947505 7.763957 3.096211 2.536654 9.332287 9.467046 1.775877 0.000000 2.668536 4.859187 4.909080 5.278936 6.689754 4.249707 7.825979 2.802736 9.209239 2.178334 10.391956 1.107753 11.757437 2.161435 12.958642 3.966983 5.165306 5.450223 6.821334 7.035915 4.780354 4.448526 7.940529 7.752220 3.118208 2.577462 9.460750 9.307846 2.523539 3.094422 10.477754 10.341052 0.000000 3.423921 5.021891 5.757437 5.306857 6.709403 4.268420 7.849469 2.834418 9.227153 2.184789 10.411300 1.110138 11.772674 2.176805 12.974496 4.550507 5.496562 5.185915 7.064714 6.822013 4.447135 4.801774 7.765522 7.980728 2.608010 3.172679 9.306935 9.491795 3.086093 2.525162 10.346867 10.514581 1.786682 0.000000 12.985064 14.872150 14.009017 6.694041 5.286076 7.832809 4.253719 9.214380 2.811175 10.395947 2.178349 11.757529 1.109263 12.952990 2.182268 13.869180 6.820820 7.041522 5.170971 5.463704 7.951217 7.760398 4.785786 4.447260 9.465276 9.309982 3.134369 2.583557 10.364370 10.479383 3.093357 2.532722 11.834172 11.980705 0.000000 13.149624 14.919602 14.320539 6.687271 5.278723 7.821785 4.250572 9.203603 2.807709 10.381773 2.178095 11.742116 1.109395 12.943436 2.182004 14.038558 7.043422 6.809330 5.458567 5.158144 7.737867 7.948463 4.443165 4.787344 9.288377 9.469001 2.578283 3.130698 10.501003 10.312878 2.534083 3.093610 11.950416 11.830534 1.774633 0.000000 2.167120 2.745406 4.006127 6.686275 7.817325 5.272010 9.202204 4.249445 10.380649 2.797188 11.746739 2.177561 12.951238 1.119523 14.299176 2.677697 7.036215 6.820146 7.934085 7.736782 5.157172 5.436141 9.296327 9.462362 4.464334 4.776829 10.316611 10.473011 3.080654 2.582485 11.818550 11.956452 3.083981 2.526028 13.025397 12.894871 0.000000 2.142121 3.051940 4.181498 7.327767 8.642555 6.069867 9.910394 4.745427 11.220038 3.515977 12.493331 2.171575 13.799737 1.115025 15.070086 2.849764 7.438266 7.417370 8.775573 8.752808 6.230517 6.251289 9.973871 9.995086 4.889093 4.909849 11.301969 11.326252 3.797981 3.794796 12.542276 12.565324 2.508278 2.440828 13.885908 13.861345 1.794435 0.000000 14.636438 16.578382 16.012475 7.859715 6.721690 9.238727 5.316310 10.422075 4.282484 11.782056 2.842489 12.986300 2.197792 14.333051 1.106559 15.651742 7.990130 7.774750 7.075678 6.838848 9.320622 9.504258 5.194957 5.501446 10.352929 10.525050 4.469765 4.814855 12.012199 11.841389 2.613419 3.166300 13.065272 12.960046 3.108262 2.548193 14.392578 15.147127 0.000000 15.256424 17.156433 16.414546 8.675109 7.364413 9.947156 6.101191 11.253760 4.782741 12.527970 3.541045 13.828514 2.205454 15.099390 1.105768 16.192158 8.799647 8.787384 7.471929 7.463648 10.017561 10.032014 6.264150 6.272509 11.335551 11.353797 4.938328 4.942362 12.617692 12.578232 3.818178 3.822037 13.909040 13.922374 2.531842 2.530391 15.149234 15.983403 1.787572 0.000000 14.489986 16.537411 15.734643 7.867789 6.729494 9.250238 5.321049 10.433961 4.286458 11.796808 2.844641 13.002651 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14.977738 2.293858 2.550477 16.569072 17.240210 16.617858 1.742814 0.000000 3.198399 2.580984 1.019655 9.478167 10.347210 8.049146 11.782966 7.365818 12.757452 5.992935 14.186422 5.668943 15.226610 4.480970 16.640556 2.099473 9.521200 10.068698 9.958632 10.476176 8.220045 7.536733 12.259942 11.821963 8.116791 7.415240 12.857348 12.448152 5.269802 6.223063 14.583291 14.224970 5.751636 6.592990 14.968637 15.304798 4.751433 4.778234 17.012318 17.389840 16.710530 2.528207 3.560260 0.000000 2.485885 3.254693 1.019252 7.974098 8.813621 6.612808 10.211189 6.027735 11.182482 4.814624 12.584509 4.747239 13.632020 3.952270 15.024155 2.048075 7.945672 8.647942 8.373622 9.035969 6.912177 6.007790 10.742979 10.193347 6.898952 5.984131 11.353640 10.842542 3.929649 5.219589 13.018295 12.576162 4.712839 5.801271 13.354675 13.767161 4.407778 4.522854 15.421728 15.781670 15.054234 3.539349 4.110469 1.740855 0.000000 C13H29N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,14,16,2,3,1/E:(14,15)/CRV:13.3,16.2/rA:45N2NNCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7153011 0.0776561 0.0755360 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= 11935 NPrTT= 58393 LenC2= 8754 LenP2D= 27117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.19D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 201 201 201 201 201 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -675.624200597425 -675.726704226172 -0.102503628747 -676.023807575262 -0.297103349091 -675.342679034704 0.681128540559 -676.024708487026 -0.682029452322 -676.105368274879 -0.080659787853 -676.105588191858 -0.000219916979 -676.105686944094 -0.000098752236 -676.105691821989 -0.000004877895 -676.105805144555 -0.000113322566 -676.105805221866 -0.000000077311 -676.105805268064 -0.000000046198 -676.105805289049 -0.000000020985 -676.105805297422 -0.000000008374 -676.105805297665 -0.000000000243 -676.105805297676 -0.000000000011 -676.105805298 16 6.723979174077e+02 -3.588396507732e+03 1.231037857931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340076. IVT= 164200 IEndB= 164200 NGot= 402653184 MDV= 117564729 LenX= 117564729 LenY= 117516764 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290188989. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 1.61D+02 5.02D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 4.00D+01 2.13D+00. 135 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 7.43D-02 2.73D-02. 133 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 1.56D-05 3.76D-04. 50 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 6.38D-10 2.40D-06. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 2.93D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 591 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.722 10.418 155.127 7.857 -1.249 132.386 259.795 25.011 261.526 18.344 -3.600 231.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.400S 2017-04-16T02:21:09.000+02:00 -14.00523 -13.99432 -13.94620 -9.98489 -9.90525 -9.88178 -9.87851 -9.87796 -9.87725 -9.87624 -9.87494 -9.87414 -9.87310 -9.87122 -9.87068 -9.86574 -0.88004 -0.78642 -0.77637 -0.72145 -0.70840 -0.69061 -0.66760 -0.63924 -0.60657 -0.57247 -0.54476 -0.52667 -0.50675 -0.50368 -0.49711 -0.49392 -0.48181 -0.46753 -0.42011 -0.41775 -0.41052 -0.40078 -0.38493 -0.38166 -0.37269 -0.35938 -0.35889 -0.35077 -0.33787 -0.33401 -0.32209 -0.31578 -0.30973 -0.30417 -0.28974 -0.28691 -0.27561 -0.27276 -0.27183 -0.26824 -0.26480 -0.26244 -0.26197 -0.25705 -0.24056 -0.21470 -0.18140 -0.17073 0.02272 0.05178 0.08449 0.09210 0.09534 0.09706 0.10345 0.11040 0.11344 0.11861 0.12496 0.13407 0.14008 0.14619 0.14707 0.15345 0.15553 0.16156 0.16568 0.16866 0.17047 0.17831 0.18158 0.18332 0.18601 0.19191 0.19602 0.19996 0.20059 0.20697 0.20927 0.21145 0.21334 0.21510 0.22456 0.23596 0.23918 0.24597 0.24904 0.25455 0.26222 0.26366 0.26810 0.27637 0.28100 0.28430 0.29951 0.30881 0.31513 0.31731 0.31955 0.32139 0.32244 0.32962 0.34335 0.35428 0.35974 0.36939 0.37651 0.38391 0.38932 0.39548 0.39789 0.40773 0.41876 0.42619 0.43047 0.44108 0.44989 0.46190 0.47349 0.47504 0.48609 0.48728 0.50106 0.51207 0.51541 0.51587 0.52883 0.54463 0.55121 0.56358 0.56859 0.57086 0.57844 0.61297 0.62846 0.65923 0.72163 0.73666 0.74671 0.77909 0.79871 0.84447 0.84709 0.86513 0.89474 0.91382 0.92501 0.93549 0.95317 0.95661 0.97458 0.97883 0.98000 0.99653 1.00596 1.01207 1.02124 1.02857 1.03496 1.04127 1.07492 1.08101 1.08883 1.10371 1.10836 1.12385 1.13303 1.15036 1.15300 1.17749 1.18109 1.18564 1.19055 1.19219 1.20440 1.22789 1.23142 1.28222 1.31870 1.33892 1.35679 1.41952 1.43121 1.48160 1.50980 1.57622 22.40453 22.49352 22.54199 22.57415 22.59698 22.61957 22.64150 22.66023 22.67607 22.69064 22.70130 22.70555 22.70800 31.42977 31.49739 31.57355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.109541 -0.657371 -0.635138 -0.384430 -0.384412 -0.386338 -0.381769 -0.374309 -0.372659 -0.369538 -0.353261 -0.391276 -0.356728 -0.457781 -0.697107 0.207688 0.193095 0.190846 0.192916 0.191498 0.189571 0.194608 0.190803 0.191817 0.182389 0.191947 0.188493 0.189273 0.226905 0.173568 0.187025 0.187628 0.206337 0.179611 0.194736 0.194313 0.178371 0.207735 0.209447 0.214253 0.209649 0.307307 0.333539 0.289839 0.316449 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 N N N C C C C C C C C C C C C C -0.109541 -0.016526 -0.028850 -0.000489 0.000002 -0.002158 0.000851 0.000027 0.005108 0.030936 0.021392 -0.005328 0.032322 -0.071675 -0.063758 0.207688 0.00000 1.14483807e+00 3.09897496e-01 5.69657342e-01 2.15721835e+02 1.04184131e+01 1.55127465e+02 7.85727910e+00 -1.24895435e+00 1.32385503e+02 -3.5999 -0.0017 -0.0013 0.0008 7.1100 14.2641 20.1237 24.1542 33.5445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6486 21.2285 33.4425 39.3918 44.8533 68.2279 73.6412 92.7767 104.3345 114.7584 133.8382 148.9370 151.7246 154.5711 166.3030 199.1159 232.5712 234.1514 266.2675 281.8086 358.6827 369.2457 381.6892 403.0129 426.2432 447.7837 473.5769 477.3400 511.8940 556.9361 575.1340 676.0751 720.6884 722.4943 727.9460 739.8253 763.1679 797.5015 839.4365 864.3710 886.3446 888.5990 927.5030 960.4505 984.1773 987.5778 992.9594 1024.4910 1025.0718 1032.6571 1034.6791 1055.2747 1067.9174 1079.4157 1079.7793 1081.9150 1089.3010 1122.9598 1134.6800 1180.6400 1182.9575 1193.9365 1205.8216 1220.9193 1233.9907 1246.6076 1260.3912 1270.3671 1277.8292 1281.7271 1284.4904 1289.9587 1294.0908 1296.3647 1297.9873 1320.2005 1340.8191 1349.4655 1351.6262 1353.9498 1355.2473 1362.6093 1388.6759 1404.9956 1450.9921 1455.7864 1458.8253 1459.1961 1462.6160 1463.2319 1466.5801 1471.5759 1476.9540 1477.5714 1481.9742 1485.9290 1488.2357 1600.4517 1615.9130 1671.0516 2857.8242 2919.1871 2945.1979 2947.0714 2947.8389 2949.2729 2950.3996 2952.8834 2957.0228 2961.8927 2967.2253 2970.7780 2972.0090 2980.5281 2983.3472 2988.0752 2995.5533 3005.6950 3016.2699 3022.6101 3031.0886 3039.9796 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