Gaussian 09 GINC-KIMIK2025 CBGUSER 000255501 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.2237999999997 0 1 AuxInfo=1/0/N:24,25,19,21,28,26,27,22,23,15,13,14,18,9,16,10,11,12,17,20,8,7,4,5,6,1,2,3/E:(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1,25.1/rA:46OOOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s7s9;s1;s2s11;s9s11;s10s12;s9;s8s15;s3s8;s17;s1;s3s4s16;s2;s18;s18;s19;s21;s22;s23;s26s27;s13;s14;s15;s19;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4734.inp" -scrdir="/scratch/" chk=000255501.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255501 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 11 11 12 13 14 15 15 16 17 18 18 19 19 19 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 11 19 12 21 17 20 20 7 7 10 16 17 10 13 15 14 12 13 14 29 30 16 31 20 18 22 23 24 32 33 25 34 35 26 36 27 37 38 39 40 41 42 43 28 44 28 45 46 1.3565 1.474 1.3668 1.4703 1.4168 1.4453 1.1878 1.2216 1.2239 1.4724 1.4344 1.3167 1.4023 1.412 1.4712 1.4188 1.4456 1.3893 1.3807 1.0918 1.0946 1.3421 1.1067 1.5091 1.4583 1.4064 1.4066 1.5137 1.1038 1.1031 1.5146 1.1034 1.1035 1.3962 1.0928 1.3955 1.0939 1.1 1.0999 1.0963 1.0962 1.0996 1.0996 1.3993 1.0895 1.3997 1.0898 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 17 5 5 6 16 10 10 13 7 7 9 1 1 12 2 2 11 9 9 11 10 10 12 9 9 16 8 8 15 3 3 8 17 17 22 1 1 1 24 24 32 3 3 4 2 2 2 25 25 34 18 18 26 18 18 27 19 19 19 38 38 39 21 21 21 41 41 42 22 22 28 23 23 28 26 26 27 1 2 3 7 7 7 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 19 21 20 6 10 10 17 13 15 15 9 14 14 12 13 13 11 14 14 11 29 29 12 30 30 16 31 31 15 20 20 8 18 18 22 23 23 24 32 33 32 33 33 4 16 16 25 34 35 34 35 35 26 36 36 27 37 37 38 39 40 39 40 40 41 42 43 42 43 43 28 44 44 28 45 45 27 46 46 117.9152 117.3721 106.6815 123.8887 117.8257 118.2848 107.8312 118.9355 121.8625 119.1825 122.4284 116.4478 121.1199 113.4584 126.6596 119.882 113.3067 127.1375 119.5555 120.6802 118.3017 120.9913 119.8244 118.2778 121.8977 124.919 115.6354 119.4384 127.854 107.3768 124.7557 113.9093 115.4889 130.6012 119.7287 119.9722 120.2985 102.4563 108.3552 108.1236 113.1951 113.1437 111.0 118.6573 104.1854 137.1536 102.5224 108.4226 108.412 113.0154 113.0173 110.9323 119.5516 119.878 120.5699 119.6307 119.6331 120.736 111.3599 111.3806 111.385 106.3326 108.0644 108.1014 111.3504 111.3109 111.3247 108.1081 108.1118 106.4277 120.1615 119.8332 120.005 120.103 119.8538 120.043 120.2542 119.8877 119.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 21 21 12 12 12 20 20 17 17 5 5 6 6 17 17 16 16 13 13 15 15 10 10 15 15 10 10 13 13 7 7 9 9 1 1 13 13 1 1 12 12 2 2 11 11 9 9 31 31 8 8 15 15 3 3 8 8 17 17 23 23 17 17 22 22 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 18 18 36 36 18 18 37 37 22 22 44 44 23 23 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 11 11 19 19 19 12 12 21 21 21 17 17 20 20 10 10 10 10 16 16 17 17 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 12 13 24 32 33 11 14 25 34 35 8 18 4 16 9 14 9 14 15 20 3 18 7 14 7 14 11 29 11 29 16 31 16 31 12 30 12 30 2 14 2 14 9 29 9 29 10 30 10 30 8 20 8 20 3 4 3 4 22 23 22 23 26 36 26 36 27 37 27 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 178.0104 -2.0848 -177.954 -58.0683 62.3218 -179.3771 0.4429 179.9225 -60.3337 60.1812 -0.3272 179.92 178.9297 -0.4832 179.8266 0.5384 -0.473 -179.7611 177.4034 -1.2922 1.035 -179.2588 -179.2757 -0.0201 2.3476 -178.3969 0.0651 178.1992 178.486 -3.3799 -135.8414 43.1701 45.7858 -135.2028 179.5722 -0.2915 0.2741 -179.5897 0.3468 -179.4882 -179.5652 0.5998 179.7503 1.6668 -0.3504 -178.4339 179.6351 -0.5062 -0.5551 179.3036 0.8406 179.3253 -178.1361 0.3487 1.0692 -178.1733 -177.6772 3.0803 -173.5549 6.1745 6.7427 -173.5279 179.9574 0.2095 0.2289 -179.519 -179.9759 -0.1469 -0.2481 179.5809 -58.6378 59.8768 -179.3497 -175.0939 -56.5793 64.1941 57.5215 176.0361 -63.1905 -179.9461 -59.2359 59.3295 63.5621 -175.7277 -57.1623 -63.4659 57.2443 175.8097 -0.0779 -179.8848 179.6682 -0.1387 0.1162 179.983 -179.7109 0.1559 -0.0531 -179.9324 179.7534 -0.1259 0.0338 179.9131 -179.8327 0.0465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 16434 LenP2D= 49652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.34D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00364 0.00525 0.00570 0.00622 0.00831 0.00985 0.01144 0.01167 0.01415 0.01653 0.01772 0.01798 0.01831 0.01889 0.01969 0.02003 0.02028 0.02048 0.02067 0.02092 0.02096 0.02100 0.02107 0.02120 0.02124 0.02149 0.02257 0.02332 0.02403 0.02663 0.03165 0.03514 0.04615 0.05485 0.05521 0.05672 0.05679 0.05719 0.05747 0.05804 0.05813 0.08876 0.10421 0.11026 0.11087 0.13366 0.13551 0.14033 0.15508 0.15616 0.15952 0.15983 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16020 0.16088 0.16198 0.19936 0.21936 0.21990 0.22009 0.22388 0.22541 0.23317 0.23499 0.23860 0.24253 0.24630 0.24868 0.24951 0.24998 0.25013 0.25167 0.25532 0.26160 0.27848 0.28286 0.29505 0.30420 0.30959 0.31733 0.32424 0.33027 0.33294 0.33304 0.33316 0.33358 0.33688 0.33705 0.33725 0.33861 0.34092 0.34115 0.34313 0.34365 0.34487 0.34640 0.34781 0.34842 0.34893 0.35538 0.36464 0.36787 0.37222 0.38564 0.39732 0.40902 0.41229 0.41693 0.42419 0.42706 0.44510 0.44941 0.45627 0.45836 0.46585 0.46982 0.48697 0.51026 0.51108 0.54834 0.58465 0.59813 0.68254 0.92793 1.06328 1.16615 RFO step: Lambda=-1.16386068D-08. 1 2 0.00091588 0.00000063 0.00000044 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.61715 2.80800 2.61413 2.80942 2.67857 2.79887 2.33290 2.45151 2.44681 2.80284 2.68215 2.51406 2.71794 2.70505 2.75100 2.67310 2.72053 2.65079 2.65438 2.06461 2.06230 2.61745 2.06676 2.82063 2.75504 2.68953 2.68830 2.88091 2.09481 2.09476 2.88041 2.09439 2.09426 2.65919 2.06883 2.66312 2.06751 2.08425 2.08427 2.08862 2.08808 2.08424 2.08423 2.67823 2.06970 2.67432 2.06924 2.07023 2.05472 2.05832 1.83361 2.13232 2.05449 2.09634 1.86221 2.02700 2.17405 2.08202 2.17210 1.99377 2.11731 2.02123 2.17690 2.08505 2.02955 2.18119 2.07244 2.14748 2.02853 2.10717 2.11705 2.04286 2.12328 2.23031 2.04250 2.01037 2.26098 1.90908 2.11313 2.00836 2.04886 2.22596 2.08864 2.10289 2.09165 1.85946 1.90058 1.90084 1.95128 1.95151 1.89879 2.12155 1.81152 2.35011 1.86088 1.90102 1.90021 1.94913 1.95017 1.90107 2.09353 2.07434 2.11531 2.09135 2.08069 2.11114 1.93325 1.93301 1.91776 1.89180 1.89353 1.89349 1.91597 1.93345 1.93331 1.89397 1.89399 1.89219 2.09672 2.09354 2.09292 2.09832 2.09033 2.09453 2.09478 2.09393 2.09447 -3.13879 0.00364 3.13580 -1.04012 1.02812 -3.13794 0.00555 -3.13781 -1.03205 1.03881 -0.00055 3.13987 -3.14025 0.00026 3.04378 -0.09976 -0.10628 3.03337 3.14119 -0.00039 0.00060 -3.13969 3.13575 -0.00377 -0.02220 3.12147 -0.00333 3.13643 -3.12948 0.01027 -3.12775 0.01663 -0.00299 3.14139 -3.13204 0.00947 0.00768 -3.13400 -0.00004 3.13978 3.14076 -0.00260 -3.13591 0.00761 0.00655 -3.13312 3.13530 -0.00620 -0.00435 3.13733 -0.00519 3.13639 3.13366 -0.00795 0.00007 3.14036 -3.14152 -0.00123 -3.13970 0.00106 0.00056 3.14133 3.14034 -0.00108 -0.00043 3.14134 -3.14048 0.00080 0.00028 3.14156 -1.05276 1.04690 3.13856 -3.12719 -1.02753 1.06413 1.02211 3.12177 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0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00004 -0.00006 0.00002 0.00001 -0.00007 0.00005 -0.00010 0.00008 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00002 -0.00002 -0.00001 0.00013 0.00021 -0.00012 -0.00014 -0.00012 -0.00003 0.00000 -0.00003 0.00003 -0.00192 -0.00194 -0.00209 -0.00211 0.00006 0.00002 0.00001 -0.00003 -0.00023 -0.00020 -0.00067 -0.00064 0.00006 -0.00007 0.00047 0.00034 -0.00013 -0.00014 -0.00058 -0.00059 0.00020 0.00012 0.00017 0.00010 -0.00001 -0.00008 -0.00008 -0.00015 0.00004 0.00018 0.00011 0.00025 -0.00007 0.00001 0.00001 0.00009 -0.00034 -0.00030 -0.00033 -0.00029 -0.00003 0.00004 -0.00007 0.00001 -0.00020 -0.00019 -0.00017 -0.00015 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00008 -0.00006 -0.00008 -0.00005 -0.00004 -0.00006 -0.00008 -0.00006 -0.00008 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 2.61714 2.80801 2.61412 2.80943 2.67857 2.79887 2.33292 2.45154 2.44684 2.80284 2.68214 2.51407 2.71786 2.70504 2.75102 2.67308 2.72052 2.65081 2.65439 2.06461 2.06230 2.61745 2.06677 2.82063 2.75505 2.68953 2.68831 2.88090 2.09481 2.09476 2.88041 2.09439 2.09426 2.65920 2.06883 2.66313 2.06751 2.08425 2.08427 2.08862 2.08807 2.08424 2.08424 2.67824 2.06971 2.67433 2.06924 2.07023 2.05468 2.05832 1.83361 2.13235 2.05453 2.09627 1.86223 2.02702 2.17398 2.08207 2.17201 1.99385 2.11732 2.02125 2.17689 2.08504 2.02955 2.18120 2.07244 2.14747 2.02853 2.10718 2.11704 2.04288 2.12326 2.23031 2.04250 2.01037 2.26095 1.90905 2.11318 2.00835 2.04887 2.22597 2.08863 2.10290 2.09166 1.85945 1.90061 1.90080 1.95127 1.95152 1.89881 2.12156 1.81153 2.35009 1.86088 1.90101 1.90021 1.94912 1.95017 1.90109 2.09353 2.07435 2.11530 2.09135 2.08069 2.11114 1.93325 1.93300 1.91779 1.89178 1.89353 1.89349 1.91599 1.93345 1.93330 1.89397 1.89398 1.89217 2.09672 2.09354 2.09292 2.09832 2.09033 2.09453 2.09478 2.09393 2.09448 -3.13881 0.00369 3.13578 -1.04014 1.02811 -3.13781 0.00576 -3.13793 -1.03219 1.03869 -0.00058 3.13987 -3.14027 0.00029 3.04186 -0.10170 -0.10836 3.03126 3.14125 -0.00037 0.00061 -3.13971 3.13552 -0.00397 -0.02287 3.12083 -0.00327 3.13635 -3.12900 0.01061 -3.12788 0.01649 -0.00357 3.14080 -3.13184 0.00960 0.00785 -3.13390 -0.00005 3.13970 3.14069 -0.00275 -3.13587 0.00779 0.00666 -3.13287 3.13523 -0.00620 -0.00434 3.13742 -0.00553 3.13609 3.13333 -0.00824 0.00004 3.14040 -3.14158 -0.00122 -3.13990 0.00088 0.00039 3.14117 3.14035 -0.00111 -0.00043 3.14130 -3.14049 0.00080 0.00028 3.14158 -1.05275 1.04688 3.13855 -3.12720 -1.02758 1.06410 1.02208 3.12170 -1.06981 -3.13973 -1.04832 1.05213 1.06884 -3.12294 -1.02249 -1.06549 1.02592 3.12637 0.00023 -3.14137 -3.14150 0.00009 0.00006 3.14146 -3.14123 0.00017 0.00012 -3.14153 -3.14147 0.00007 -0.00026 3.14139 3.14153 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.007404 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.820121e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 11 11 12 13 14 15 15 16 17 18 18 19 19 19 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 11 19 12 21 17 20 20 7 7 10 16 17 10 13 15 14 12 13 14 29 30 16 31 20 18 22 23 24 32 33 25 34 35 26 36 27 37 38 39 40 41 42 43 28 44 28 45 46 1.3849 1.4859 1.3833 1.4867 1.4174 1.4811 1.2345 1.2973 1.2948 1.4832 1.4193 1.3304 1.4383 1.4314 1.4558 1.4145 1.4396 1.4027 1.4046 1.0925 1.0913 1.3851 1.0937 1.4926 1.4579 1.4232 1.4226 1.5245 1.1085 1.1085 1.5242 1.1083 1.1082 1.4072 1.0948 1.4093 1.0941 1.1029 1.1029 1.1052 1.105 1.1029 1.1029 1.4173 1.0952 1.4152 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 17 5 5 6 16 10 10 13 7 7 9 1 1 12 2 2 11 9 9 11 10 10 12 9 9 16 8 8 15 3 3 8 17 17 22 1 1 1 24 24 32 3 3 4 2 2 2 25 25 34 18 18 26 18 18 27 19 19 19 38 38 39 21 21 21 41 41 42 22 22 28 23 23 28 26 26 27 1 2 3 7 7 7 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 19 21 20 6 10 10 17 13 15 15 9 14 14 12 13 13 11 14 14 11 29 29 12 30 30 16 31 31 15 20 20 8 18 18 22 23 23 24 32 33 32 33 33 4 16 16 25 34 35 34 35 35 26 36 36 27 37 37 38 39 40 39 40 40 41 42 43 42 43 43 28 44 44 28 45 45 27 46 46 117.7267 117.933 105.0584 122.1731 117.7137 120.1113 106.6967 116.1388 124.564 119.2908 124.4524 114.2347 121.3128 115.8081 124.7273 119.4646 116.2845 124.9731 118.7423 123.0418 116.2262 120.7319 121.2979 117.0471 121.655 127.7875 117.0266 115.1857 129.5444 109.3819 121.0737 115.0707 117.3912 127.5381 119.6702 120.4869 119.843 106.539 108.8953 108.9102 111.8002 111.8131 108.7926 121.5561 103.7923 134.6515 106.6207 108.9203 108.8741 111.6767 111.7363 108.9232 119.9506 118.851 121.1984 119.8257 119.2149 120.9594 110.7669 110.7531 109.8795 108.3921 108.4912 108.4892 109.777 110.7785 110.7703 108.5167 108.5174 108.4144 120.1333 119.951 119.9157 120.2251 119.7673 120.0076 120.0223 119.9732 120.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 11 21 21 12 12 12 20 20 17 17 5 5 6 6 17 17 16 16 13 13 15 15 10 10 15 15 10 10 13 13 7 7 9 9 1 1 13 13 1 1 12 12 2 2 11 11 9 9 31 31 8 8 15 15 3 3 8 8 17 17 23 23 17 17 22 22 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 18 18 36 36 18 18 37 37 22 22 44 44 23 23 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 11 11 19 19 19 12 12 21 21 21 17 17 20 20 10 10 10 10 16 16 17 17 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 12 13 24 32 33 11 14 25 34 35 8 18 4 16 9 14 9 14 15 20 3 18 7 14 7 14 11 29 11 29 16 31 16 31 12 30 12 30 2 14 2 14 9 29 9 29 10 30 10 30 8 20 8 20 3 4 3 4 22 23 22 23 26 36 26 36 27 37 27 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 -179.8392 0.2087 179.668 -59.5944 58.9068 -179.7906 0.3181 -179.7835 -59.1322 59.5197 -0.0318 179.9015 -179.9228 0.0148 174.3956 -5.7158 -6.0892 173.7994 179.977 -0.0224 0.0344 -179.8909 179.665 -0.2161 -1.272 178.8469 -0.1906 179.7039 -179.3059 0.5886 -179.207 0.9528 -0.1714 179.9884 -179.4526 0.5427 0.4399 -179.5648 -0.0023 179.8961 179.9525 -0.1491 -179.6743 0.4358 0.3751 -179.5148 179.6397 -0.3554 -0.2491 179.7558 -0.2973 179.702 179.5453 -0.4553 0.0039 179.9292 -179.9956 -0.0703 -179.8915 0.0609 0.0323 179.9847 179.9281 -0.062 -0.0246 179.9853 -179.9365 0.0457 0.0158 179.9981 -60.3186 59.9827 179.8265 -179.1746 -58.8734 60.9704 58.5628 178.8641 -61.2921 -179.889 -60.0611 60.2873 61.243 -178.929 -58.5807 -61.0439 58.7841 179.1324 0.0137 -179.9855 -179.9964 0.0044 0.0039 179.9922 -179.9781 0.0103 0.006 -179.9965 -179.9948 0.0027 -0.0149 179.9876 179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:24,25,19,21,28,26,27,22,23,15,13,14,18,9,16,10,11,12,17,20,8,7,4,5,6,1,2,3/E:(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1,25.1/rA:46OOOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s7s9;s1;s2s11;s9s11;s10s12;s9;s8s15;s3s8;s17;s1;s3s4s16;s2;s18;s18;s19;s21;s22;s23;s26s27;s13;s14;s15;s19;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.526470 0.000000 7.242082 8.638112 0.000000 7.786689 8.804468 2.268521 0.000000 6.218408 5.014109 7.406998 6.594146 0.000000 6.351686 5.997322 5.517289 4.474035 2.158121 0.000000 5.618151 4.917970 6.235693 5.455844 1.221576 1.223911 0.000000 5.056473 6.460492 2.291994 3.552917 6.122748 4.686930 4.980402 0.000000 3.718398 4.189479 4.805414 4.626253 3.596577 2.806366 2.519711 3.065347 0.000000 4.149950 3.723145 5.940849 5.542545 2.310721 2.318154 1.472416 4.271253 1.402310 0.000000 1.356542 2.349819 6.472295 6.781214 4.929568 4.998619 4.270731 4.316205 2.434290 2.799553 0.000000 2.343365 1.366838 7.381138 7.453308 4.061921 4.733545 3.735706 5.273696 2.830262 2.422370 1.445625 0.000000 2.453717 3.636713 5.154079 5.406873 4.734635 4.213789 3.795917 3.109798 1.412023 2.424112 1.389272 2.453794 0.000000 3.618188 2.460324 7.146237 6.920408 2.681311 3.566375 2.458043 5.245459 2.456859 1.418827 2.442369 1.380678 2.818854 0.000000 4.939714 5.658678 3.629718 3.159230 4.187768 2.597161 2.968944 2.494225 1.471184 2.511764 3.768452 4.301053 2.486763 3.814684 0.000000 5.408509 6.506242 2.331317 2.513271 5.321713 3.607737 4.114606 1.434355 2.495196 3.659033 4.422176 5.193018 3.067795 4.882010 1.342086 0.000000 6.229271 7.747783 1.416833 3.408997 7.221011 5.607511 6.074377 1.316687 4.332905 5.515789 5.592153 6.582815 4.395632 6.539924 3.525525 2.224336 0.000000 6.880068 8.561367 2.431515 4.668921 8.462425 6.958951 7.361155 2.521787 5.574761 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11.138393 2.439735 0.000000 2.329438 4.500502 8.222830 9.133532 8.535257 8.501622 7.874917 6.192561 5.739491 6.403338 3.618645 4.647299 4.340465 5.946151 6.708624 6.853548 7.093287 7.369869 1.513686 8.140955 5.866153 6.697224 8.580652 0.000000 4.513924 2.328467 10.923036 11.068035 6.411938 7.863069 6.679628 8.726461 6.442334 5.747750 4.655954 3.624948 5.964990 4.344331 7.911001 8.796583 9.997608 10.731907 5.878947 10.285941 1.514638 10.182523 12.133969 5.894482 0.000000 7.444243 9.218706 4.850657 7.083098 10.011025 8.840570 9.023201 4.416105 7.171262 8.223559 7.382146 8.445804 6.703935 8.810093 6.901098 5.783354 3.754631 2.421650 6.667093 6.033532 10.413590 1.396249 2.804642 7.393465 11.147131 0.000000 9.032179 10.840435 4.168856 6.367954 10.804386 9.236507 9.717752 4.934122 7.994252 9.147414 8.770618 9.868147 7.791645 10.023453 7.281924 5.969597 3.756686 2.422129 8.212084 5.597814 12.045074 2.806036 1.395492 9.126039 12.945070 2.427098 0.000000 8.689710 10.512994 5.027547 7.292685 10.987530 9.633258 9.956610 5.204172 8.154290 9.258410 8.582277 9.674347 7.784055 9.965600 7.678408 6.445672 4.251248 2.792970 7.845859 6.378248 11.717308 2.422964 2.421978 8.591776 12.494661 1.399277 1.399717 0.000000 2.765720 4.513203 4.592142 5.106088 5.699458 4.881708 4.670790 2.617379 2.155818 3.404512 2.164259 3.454004 1.091767 3.910184 2.667446 2.818169 3.777810 4.720503 2.595092 4.163731 5.839976 4.755182 5.970729 4.107354 6.817603 6.019218 7.014022 7.034639 0.000000 4.510114 2.788915 8.029744 7.677522 2.312119 3.836719 2.617294 6.206441 3.431056 2.163990 3.452919 2.168341 3.912778 1.094637 4.674486 5.783380 7.475373 8.560202 5.842078 7.108845 2.615694 8.475106 9.868365 6.813161 4.128688 9.718486 10.948355 10.881574 5.003785 0.000000 5.752953 6.231146 4.105318 2.960692 3.992455 2.163453 2.820006 3.470678 2.190457 2.813920 4.536182 4.877534 3.350040 4.183208 1.106732 2.118039 4.327571 5.777316 6.090189 2.760158 7.011972 6.485678 6.689568 7.586881 8.401920 7.875117 8.042580 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3.727479 4.851500 0.000000 2.122186 4.630931 5.961821 7.149701 7.421512 7.101421 6.560237 3.751935 4.176329 5.128860 2.738213 4.083283 2.820872 5.083431 4.858348 4.684894 4.680890 4.887097 1.108525 6.005839 6.092456 4.065873 6.260555 2.192752 6.758208 4.939744 6.854523 6.296111 2.313364 6.102123 5.925295 0.000000 2.122358 4.628764 5.976653 7.156999 7.434842 7.053889 6.545565 3.761886 4.165678 5.117799 2.733589 4.078798 2.814259 5.076443 4.854000 4.688953 4.697423 4.910256 1.108499 6.014243 6.091331 4.092453 6.285307 2.192893 6.757078 4.969158 6.882493 6.325866 2.313288 6.096663 5.918256 1.802581 0.000000 4.632507 2.122992 9.994643 9.582909 4.362416 6.040729 4.788358 8.003910 5.184923 4.168877 4.086671 2.738323 5.090839 2.824930 6.574855 7.698231 9.328566 10.292444 6.093636 9.050048 1.108303 10.003957 11.673259 6.757453 2.190809 11.147492 12.662721 12.428098 6.105871 2.339427 6.909520 6.629691 6.378891 0.000000 4.628235 2.122349 9.982864 9.575042 4.338343 6.094435 4.806438 7.995959 5.190268 4.179493 4.085540 2.740289 5.090760 2.833747 6.575206 7.692774 9.317070 10.278126 6.089716 9.041739 1.108237 9.989658 11.656762 6.753640 2.191503 11.130950 12.644285 12.409605 6.102241 2.350534 6.913105 6.375872 6.625078 1.803656 0.000000 4.747281 7.236843 4.097223 6.056407 8.878439 7.796903 7.734090 2.647726 5.163680 6.528326 4.959515 6.385443 4.232589 7.028794 5.019966 4.064722 2.690849 2.174361 3.490990 4.827208 8.684049 1.094776 3.446886 4.296085 9.509913 2.185115 3.926361 3.447948 3.152092 8.119973 6.032531 3.008763 3.033774 8.994716 8.982760 0.000000 8.560458 10.630009 2.455450 4.595057 10.396018 8.526737 9.104643 4.043366 7.090307 8.477788 8.235855 9.454692 6.999904 9.534139 6.023584 4.644814 2.713045 2.177177 7.600470 3.923937 11.913473 3.448893 1.094079 8.611294 13.037095 3.927710 2.183891 3.446227 6.061662 10.539045 6.485977 7.002549 7.025191 12.033377 12.017129 4.341004 0.000000 2.665837 4.690610 8.465362 9.655303 8.852024 9.001650 8.234750 6.249232 6.184501 6.767705 3.982145 4.889321 4.791899 6.220069 7.154027 7.157450 7.138177 7.136463 2.175538 8.522099 6.026128 6.045212 8.442096 1.102937 6.097636 6.515984 8.777997 7.919322 4.621861 7.037144 8.184326 3.108318 2.536273 6.499873 6.740212 5.026426 9.300581 0.000000 2.662831 4.688322 8.456804 9.650723 8.838166 9.037078 8.244163 6.244626 6.190420 6.773861 3.982884 4.889624 4.794663 6.222675 7.156594 7.155411 7.129441 7.123562 2.175372 8.517228 6.022606 6.030709 8.427030 1.102947 6.093772 6.497723 8.759991 7.899828 4.621930 7.038384 8.188831 2.537825 3.108261 6.739989 6.492770 5.014491 9.286570 1.789024 0.000000 3.386503 5.857788 7.738590 9.262167 9.551329 9.371995 8.769225 5.686283 6.429240 7.295974 4.585153 5.777982 5.007767 7.014755 7.132249 6.830615 6.337495 6.054140 2.166016 8.058900 7.287276 4.804294 7.265549 1.105249 7.506434 5.063650 7.431875 6.458412 4.491178 7.953177 8.218614 2.539063 2.541312 7.833046 7.828638 3.880296 8.211689 1.792007 1.791994 0.000000 5.859169 3.386896 12.098856 11.852207 6.500155 8.357470 7.067865 9.980573 7.357616 6.425124 5.783120 4.585324 7.022438 5.015885 8.793806 9.842599 11.301973 12.123888 7.288266 11.249818 2.164263 11.639051 13.537616 7.506384 1.104962 12.647115 14.408254 14.002486 7.950295 4.521259 9.198755 7.832147 7.831928 2.536935 2.536500 10.571598 14.004608 7.179454 7.174589 8.606623 0.000000 4.689630 2.665638 11.310142 11.350062 6.800307 8.366445 7.102926 9.102876 6.833198 6.175141 4.896066 3.983916 6.229232 4.803989 8.276335 9.162960 10.388506 11.075427 6.024137 10.617666 2.175449 10.469748 12.492538 6.093259 1.102930 11.390589 13.268052 12.767161 7.030301 4.655232 8.844551 6.497704 6.739701 3.106924 2.536291 9.389819 13.043603 5.889001 5.607303 7.174110 1.792055 0.000000 4.695949 2.667402 11.321148 11.356678 6.814190 8.326825 7.089884 9.110777 6.829390 6.167687 4.898258 3.983211 6.230189 4.798523 8.276201 9.167989 10.399761 11.089975 6.030366 10.625023 2.175345 10.485012 12.509133 6.100340 1.102929 11.408595 13.287057 12.786860 7.034601 4.648745 8.841548 6.747033 6.501949 2.534032 3.107330 9.402971 13.059546 5.617724 5.892560 7.181746 1.792063 1.789255 0.000000 6.634999 9.270640 5.884070 8.133518 11.380908 10.308033 10.251256 5.052672 7.674950 9.017979 7.179260 8.617683 6.662140 9.415390 7.514621 6.461742 4.661029 3.444068 5.178134 6.958204 10.754011 2.172244 3.928963 5.302704 11.369102 1.095240 3.444734 2.180928 5.611695 10.500271 8.496956 4.800000 4.829553 11.138157 11.121861 2.521123 5.022950 5.973804 5.954380 4.415218 12.465188 11.135547 11.153912 0.000000 9.736983 12.107996 4.878355 7.105559 12.598192 10.866759 11.318364 5.902362 9.081913 10.513896 9.735993 11.085719 8.686863 11.407512 8.215790 6.837705 4.669752 3.442490 8.511111 6.358918 13.498049 3.926758 2.171936 9.159252 14.451352 3.445460 1.094994 2.179852 7.635136 12.464955 8.820498 7.941084 7.969306 13.710366 13.690785 5.021352 2.515763 9.849115 9.830301 8.482299 15.485728 14.353985 14.374044 4.349098 0.000000 8.952500 11.533844 6.170626 8.542719 13.014457 11.610700 11.796068 6.277414 9.314350 10.734011 9.306361 10.737039 8.550988 11.355837 8.806537 7.537565 5.382626 3.924751 7.545740 7.544436 12.999994 3.438876 3.440229 7.800913 13.726979 2.181776 2.180252 1.095516 7.459248 12.446271 9.634573 7.073904 7.104496 13.324553 13.304885 4.354290 4.352032 8.460317 8.439184 6.925840 14.811161 13.524595 13.545800 2.510795 2.510646 0.000000 0.2392540 0.0952627 0.0682659 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= 299 299 299 299 299 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 16332 LenP2D= 49386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.84D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 298 298 298 299 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1331.39625524321 -1331.58888568608 -0.192630442871 -1331.79328086166 -0.204395175581 -1328.71548697966 3.077793882000 -1331.50099557192 -2.785508592259 -1331.92753541131 -0.426539839385 -1331.96199708634 -0.034461675032 -1331.97482223432 -0.012825147986 -1331.97743121461 -0.002608980285 -1331.97848844379 -0.001057229184 -1331.97853037432 -0.000041930525 -1331.97853559764 -0.000005223320 -1331.97873037782 -0.000194780183 -1331.97873927900 -0.000008901183 -1331.97873599840 0.000003280609 -1331.97873969023 -0.000003691832 -1331.97873982702 -0.000000136793 -1331.97873983665 -0.000000009624 -1331.97873983777 -0.000000001128 -1331.97873983786 -0.000000000086 -1331.97873983785 0.000000000013 -1331.97873984 21 1.327313370845e+03 -8.035071224466e+03 2.913783900653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. -9.82706581e-01 -3.29425333e+00 4.54088492e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 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 -0.001484915 -0.008182008 0.003245247 -0.002654992 -0.001577617 -0.001225484 0.013130612 -0.007844769 -0.000979342 0.005852341 0.078869159 0.022886511 -0.070538539 0.028418671 -0.060545568 0.079645641 0.051844832 0.018923824 -0.009235489 -0.066995543 0.032037111 -0.014326617 -0.005107878 -0.005689823 0.014158449 0.007064632 0.005291818 -0.015451272 -0.009314059 -0.000901495 -0.010376839 0.010726397 -0.011041465 0.011833032 -0.010378431 0.013501150 0.008133285 -0.003419543 0.002006482 -0.001415454 0.015620459 -0.008811766 -0.028741652 0.019256079 0.001006820 0.039999315 -0.015838665 0.006015358 0.002482754 0.006266065 0.002794629 -0.012634210 0.008345688 0.000593340 -0.007825421 -0.002280456 -0.003684662 -0.016963136 -0.061893598 -0.017989292 0.000054221 -0.007750607 0.004642454 -0.009608769 -0.004520739 -0.002884967 0.006079043 0.010331974 0.004542376 -0.000284547 -0.009117786 0.004633210 -0.008459742 -0.003504970 -0.003391637 -0.006303864 -0.007586096 -0.004063638 0.009477634 0.001824133 0.002712406 0.008775938 -0.009101189 -0.001066165 -0.000308722 0.000939057 -0.000368936 0.001995675 0.000151120 0.000813533 0.007795350 -0.008073655 -0.000949500 0.003446896 -0.000975526 0.002102164 0.003272129 -0.000735348 0.003369787 -0.002757244 0.002950998 -0.002334429 -0.001819447 0.002248133 -0.003470068 -0.001474166 0.001545854 0.000035307 -0.000697128 0.000000090 -0.000177681 -0.000967404 0.002893437 0.002186088 0.002162371 0.000228716 -0.003092323 0.003560297 -0.003048199 0.003689910 -0.004467704 0.001543376 -0.003705216 0.002932346 -0.000509902 -0.002410365 -0.000436286 0.002488708 0.002888507 -0.001228228 -0.003349618 -0.001556251 0.003384677 0.000351423 0.000925892 0.002289780 -0.002802796 -0.000503853 0.079645641 0.017613731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.01239723279 -1332.01242525343 -0.000028020643 -1332.01242429903 0.000000954403 -1332.01242534343 -0.000001044402 -1332.01242537753 -0.000000034106 -1332.01242541519 -0.000000037659 -1332.01242541764 -0.000000002444 -1332.01242541767 -0.000000000034 -1332.01242541769 -0.000000000023 -1332.01242541773 -0.000000000035 -1332.01242542 10 1.325913178129e+03 -7.983778695266e+03 2.888858658404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.733100 0.745929 0.761098 0.763083 0.774904 0.798631 0.801872 0.811500 0.831856 0.840846 0.858989 0.866384 0.869346 0.876526 0.882474 0.897124 0.906719 0.922366 0.926080 0.928441 0.943304 0.963633 0.977900 0.982997 0.998052 1.002300 1.035647 1.047246 1.051354 1.057920 1.062649 1.063595 1.065720 1.067551 1.073980 1.077413 1.089583 1.105267 1.116110 1.126695 1.148185 1.162695 1.171287 1.182402 1.207238 1.215202 1.261032 1.271432 1.281891 1.331647 1.349415 1.381037 1.399592 1.429244 1.455035 1.470759 1.548180 1.596520 1.688660 1.742862 1.756850 1.795381 1.810541 22.234770 22.359220 22.430866 22.471902 22.480390 22.489109 22.512810 22.534577 22.566601 22.578570 22.606895 22.613518 22.616671 22.660600 22.663882 22.674306 22.706125 22.747809 22.755465 22.781179 31.348332 31.539275 41.458932 41.513274 41.516929 41.536961 41.548215 41.570494 29.114970 29.115570 29.115588 29.116554 29.116771 29.116570 22.047190 22.045064 15.955223 15.953677 15.954714 15.954208 15.953706 15.959315 15.959202 15.953135 15.954276 15.953206 15.952475 15.951929 15.954142 15.956042 15.955538 15.954492 15.955675 15.951444 15.956180 15.956200 2.486662 2.354892 2.474946 2.604483 2.707019 2.813130 2.236156 1.633436 1.510388 1.690645 1.796703 1.658658 1.580295 1.637811 1.621934 1.773936 1.949125 1.715017 1.628719 1.610476 1.684825 1.572157 1.520580 1.732975 1.883434 1.767647 1.722943 1.236088 2.003724 1.511978 1.679752 1.749594 1.127687 1.662455 1.051350 1.368170 1.957396 1.866403 1.516231 1.432809 1.637268 1.289969 2.058413 1.533216 1.279448 1.542852 1.278427 1.259424 1.599303 1.345047 1.684164 1.275498 1.608509 1.262559 1.367231 1.483168 1.253237 1.407734 2.059884 1.586722 2.254314 1.684676 2.212695 1.965590 2.019003 2.316949 1.191619 1.626964 2.332918 2.547010 1.757213 1.819884 2.026929 2.125383 1.859687 1.392597 1.770157 2.035227 1.867764 2.099867 2.058597 1.737560 2.628435 2.516397 1.816546 1.147489 1.230037 1.807425 1.714845 1.353548 1.982510 2.244777 1.386271 1.720946 1.424412 1.463701 1.859125 1.713483 1.652096 1.263162 1.269609 1.738585 1.383711 1.259135 1.596135 2.225687 1.075127 1.053479 1.599467 1.883602 1.656398 1.469566 1.622328 1.688379 2.499390 1.645028 1.598776 1.184798 1.605289 1.188053 2.311264 1.442842 1.375084 1.375548 1.637490 1.479781 1.312512 1.869423 0.995715 1.557412 1.712394 1.305432 1.320219 1.592904 1.791823 1.309115 1.619685 2.231761 1.337666 1.386485 2.110444 1.790935 2.121751 1.635050 1.701294 1.813674 2.026011 2.078741 1.439282 1.659350 1.508246 2.192801 1.571199 2.119382 1.980327 2.437157 1.993758 2.376342 2.320655 2.190551 1.454573 2.229796 1.615406 2.511076 2.242525 2.127489 1.605170 2.853459 2.348052 1.721005 2.441839 1.545963 2.525363 1.572957 2.404821 2.153868 2.807848 2.397984 2.602456 2.051073 1.973219 2.260857 2.821740 2.766532 2.345404 3.000890 2.140632 2.123925 2.248889 2.393650 2.289046 2.497993 2.702796 2.472754 2.417842 2.346915 2.526309 2.452542 2.456763 2.573957 2.390449 2.561169 2.455960 2.592256 2.382497 2.639638 2.701587 2.967297 2.841417 2.694606 2.707456 2.797803 2.772802 2.721495 2.939061 2.825716 2.630481 2.681470 2.873085 2.843677 2.772979 2.776784 2.749781 2.717242 2.680219 2.750493 2.476446 2.541552 2.654978 2.761175 2.786071 2.806817 2.603732 2.962271 2.786991 2.865219 2.945289 2.985627 3.101830 2.840778 3.039477 2.854117 3.165164 2.639268 2.755205 2.694012 3.022808 2.904049 3.943396 3.008450 3.379267 3.693106 3.107310 4.091298 4.254574 4.902372 5.409326 5.383072 5.365448 5.366371 57.411385 57.408475 57.410260 57.407949 57.404101 57.403795 57.402947 57.405210 57.405752 57.400287 57.402737 57.384609 57.386472 57.397135 57.395195 57.399292 57.402082 57.397673 57.381886 57.382656 80.066385 80.069565 105.851271 105.842178 105.844966 105.841918 105.840534 105.837900 1.325913178129D+03 PT39649.400S 2018-02-13T09:59:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O 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 -0.200492 -0.212397 -0.276184 -0.112928 -0.191289 -0.185603 0.035648 -0.083685 0.388644 0.179825 0.158169 0.220309 -0.472850 -0.560857 -0.376995 0.102202 0.108987 0.289753 -0.253226 0.070274 -0.250351 -0.387516 -0.331613 -0.691655 -0.692286 -0.225181 -0.233505 -0.229290 0.295988 0.303744 0.294371 0.225724 0.219582 0.219487 0.219810 0.267110 0.279508 0.238035 0.237234 0.212936 0.213004 0.236797 0.236839 0.236769 0.239096 0.238059 0.00000 -18.78496 -14.20788 -14.02618 -10.04357 -10.02123 -9.99928 -9.99701 -9.98276 -9.97522 -9.97473 -9.97038 -9.95961 -9.94937 -9.94117 -9.93780 -9.93447 -9.93395 -9.93189 -9.93180 -9.93000 -9.92760 -9.90783 -9.90657 -1.10355 -1.04044 -1.00573 -0.98739 -0.97700 -0.94640 -0.87217 -0.82215 -0.80625 -0.75703 -0.74961 -0.72932 -0.71611 -0.70850 -0.70072 -0.68798 -0.65102 -0.63265 -0.60890 -0.58850 -0.58091 -0.57461 -0.55802 -0.54950 -0.53216 -0.53030 -0.50794 -0.49728 -0.48965 -0.47878 -0.46457 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13235 0.85929 0.94886 0.90812 1.14074 1.01437 1.26860 0.29430 0.20879 0.44016 1.13235 0.85929 0.94937 0.90663 0.97062 1.17858 1.27439 0.14956 0.35247 0.44439 1.13249 0.85912 0.96109 0.91314 1.17276 0.99996 1.21859 0.37283 0.18324 0.45856 1.13256 0.85908 0.98508 0.84825 1.28318 1.06070 1.02215 0.40952 0.19647 0.34911 1.13275 0.85884 0.98963 0.92996 0.94562 1.30776 1.03592 0.23089 0.42341 0.36263 1.13275 0.85884 0.98901 0.93431 1.03943 1.17937 1.07300 0.26680 0.35742 0.38369 1.15967 0.83047 0.89277 0.65229 0.94271 0.99554 0.96706 0.06374 0.17896 0.29341 1.15974 0.83026 0.88065 0.78264 1.00135 1.02810 0.90217 0.04349 0.18274 0.29431 1.17433 0.81381 0.75090 0.45313 0.90160 0.91122 0.79581 -0.20856 -0.23919 0.17769 1.17435 0.81375 0.75245 0.46622 0.94579 0.77061 0.85406 -0.12776 -0.04973 0.20169 1.17439 0.81380 0.76978 0.33787 0.95345 0.78080 0.81506 0.01936 -0.00455 0.18337 1.17438 0.81387 0.77113 0.33152 0.81602 0.90971 0.82553 -0.06953 0.02379 0.18403 1.17427 0.81385 0.74305 0.62357 0.95339 0.90945 0.78525 0.15503 0.09871 0.26013 1.17425 0.81395 0.74214 0.60669 0.94492 0.91072 0.80006 0.16526 0.15552 0.25633 1.17437 0.81378 0.75242 0.64615 0.89945 0.98937 0.71596 0.02418 0.20119 0.20196 1.17433 0.81392 0.75550 0.42300 0.92785 0.82804 0.84128 -0.01751 -0.07411 0.22606 1.17451 0.81378 0.79168 0.35776 0.88372 0.82409 0.79461 0.08407 -0.02365 0.18286 1.17431 0.81384 0.75269 0.48118 0.91906 0.89940 0.80448 -0.20592 -0.12432 0.20773 1.17443 0.81417 0.74907 0.61786 0.76382 0.86185 0.95301 0.08730 0.05481 0.17081 1.17464 0.81378 0.80132 0.27437 0.83886 0.85405 0.74901 0.18523 0.06076 0.16539 1.17443 0.81418 0.74954 0.61725 0.72443 0.89911 0.95454 0.02878 0.11160 0.17362 1.17439 0.81395 0.75455 0.56624 0.94909 0.90450 0.75167 0.17767 0.05603 0.21896 1.17439 0.81399 0.75488 0.56238 0.90792 0.95315 0.74449 0.05876 0.13823 0.21290 1.17421 0.81432 0.72462 0.69449 0.92436 0.85938 0.93863 0.19782 0.12212 0.23241 1.17421 0.81433 0.72487 0.69424 0.89040 0.89256 0.94000 0.15746 0.16092 0.23147 1.17441 0.81412 0.75484 0.52531 0.91289 0.93298 0.76101 -0.01773 0.13377 0.23074 1.17441 0.81413 0.75487 0.53635 0.94232 0.90619 0.75811 0.15678 -0.04385 0.22983 1.17445 0.81413 0.75952 0.53249 0.91768 0.92894 0.74486 0.03177 0.09159 0.23093 0.50426 0.14765 0.50464 0.18484 0.49966 0.17329 0.51368 0.26554 0.51363 0.26514 0.51390 0.26498 0.51382 0.26405 0.51366 0.23376 0.51099 0.21320 0.50799 0.25560 0.50795 0.25558 0.50710 0.28534 0.50668 0.27961 0.50797 0.25644 0.50799 0.25660 0.51531 0.25209 0.51482 0.24758 0.51491 0.24809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O 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 -0.215593 -0.217655 -0.271774 -0.146096 -0.217424 -0.214618 0.023372 -0.105463 0.469254 0.198570 0.156668 0.219552 -0.516707 -0.569859 -0.418837 0.101654 0.116578 0.277555 -0.247133 0.082588 -0.247481 -0.367057 -0.321101 -0.682361 -0.680458 -0.222349 -0.229132 -0.226356 0.348087 0.310525 0.327054 0.220781 0.221229 0.221112 0.222129 0.252573 0.275803 0.236418 0.236478 0.207561 0.213712 0.235584 0.235404 0.232601 0.237608 0.237008 0.00000 -5.50521904e-01 -3.78978373e+00 5.71919278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3993 -9.6327 1.4537 9.8417 -129.6711 -181.5618 -163.1729 -9.3223 6.9644 2.1598 28.4641 -23.4265 -5.0376 -9.3223 6.9644 2.1598 -4.7922 -194.6948 31.3305 90.6405 -98.5034 24.4756 15.5481 9.6173 71.6344 -35.0123 -10629.5662 -5898.4988 -801.3509 361.0092 -672.1391 691.4029 654.4282 -1212.2197 608.1293 -3264.3378 -2300.3442 -1068.6636 157.2280 -401.7570 287.2594 0 -1332.0124254 4.765E-9 5.986E-6 21.1623944,-17.4170664,-3.745328,-6.9308798,5.1778685,1.6057676 C01 [X(C20H18N2O6)] -0.5505219 -3.7897837 0.5719193 @ -0.000003809 0.000007693 0.000003610 0.000003691 0.000005371 0.000002656 0.000000007 -0.000011227 0.000007447 0.000001161 0.000005354 0.000008143 -0.000008919 0.000026515 -0.000007657 0.000013004 0.000008921 0.000003608 0.000008054 -0.000011997 0.000004076 0.000001192 0.000008693 0.000006075 -0.000024006 0.000003508 -0.000009764 0.000013832 -0.000008775 0.000010972 -0.000010758 -0.000007163 0.000006443 0.000000418 -0.000004421 -0.000006315 -0.000000369 0.000006359 0.000008919 0.000010973 -0.000008876 0.000000309 -0.000001098 0.000003698 0.000004820 -0.000001201 0.000000057 0.000002787 0.000013070 -0.000002694 0.000000660 -0.000000057 -0.000004974 0.000002036 -0.000000850 -0.000000250 -0.000010521 0.000004935 -0.000010884 -0.000013172 -0.000000027 0.000003082 -0.000003895 -0.000001519 0.000002327 -0.000000819 0.000001232 -0.000003120 0.000000722 0.000005115 0.000002308 -0.000001121 -0.000001270 0.000010750 -0.000005047 -0.000003021 -0.000005080 -0.000000039 -0.000000617 -0.000003256 0.000001129 -0.000000848 -0.000004931 -0.000000155 0.000000003 -0.000002685 -0.000010512 0.000004120 0.000000100 0.000003346 -0.000000728 0.000003082 -0.000000272 0.000000879 -0.000003094 -0.000000609 -0.000005626 0.000004510 -0.000000496 0.000001947 0.000002915 0.000000599 0.000001128 0.000002589 -0.000001156 -0.000000614 -0.000003004 -0.000000687 0.000000467 -0.000003805 0.000001892 -0.000004084 -0.000000379 -0.000002476 -0.000004057 0.000001605 -0.000002244 -0.000004179 -0.000002812 -0.000001164 -0.000001323 0.000002756 -0.000000626 -0.000000876 0.000003259 -0.000001252 0.000000071 0.000002006 -0.000001311 -0.000002778 -0.000003827 -0.000000172 -0.000000313 -0.000005045 0.000001133 -0.000002348 -0.000005157 0.000000103 364.2237999999997 AuxInfo=1/0/N:24,25,19,21,28,26,27,22,23,15,13,14,18,9,16,10,11,12,17,20,8,7,4,5,6,1,2,3/E:(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1,25.1/rA:46OOOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s7s9;s1;s2s11;s9s11;s10s12;s9;s8s15;s3s8;s17;s1;s3s4s16;s2;s18;s18;s19;s21;s22;s23;s26s27;s13;s14;s15;s19;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000255501 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2237999999997 0 1 AuxInfo=1/0/N:24,25,19,21,28,26,27,22,23,15,13,14,18,9,16,10,11,12,17,20,8,7,4,5,6,1,2,3/E:(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1,25.1/rA:46OOOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s7s9;s1;s2s11;s9s11;s10s12;s9;s8s15;s3s8;s17;s1;s3s4s16;s2;s18;s18;s19;s21;s22;s23;s26s27;s13;s14;s15;s19;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7172.inp" -scrdir="/scratch/" chk=000255501-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255501 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000039 0.155041 0.025400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.533251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2436.9944323090 316 744 316 100 100 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:24,25,19,21,28,26,27,22,23,15,13,14,18,9,16,10,11,12,17,20,8,7,4,5,6,1,2,3/E:(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1,25.1/rA:46OOOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s7s9;s1;s2s11;s9s11;s10s12;s9;s8s15;s3s8;s17;s1;s3s4s16;s2;s18;s18;s19;s21;s22;s23;s26s27;s13;s14;s15;s19;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.655174 0.000000 7.121932 8.798780 0.000000 7.798176 8.814661 2.373071 0.000000 6.298180 4.956493 7.988676 6.666576 0.000000 6.525837 6.086669 6.074423 4.485466 2.268981 0.000000 5.689185 4.905379 6.697465 5.446666 1.297285 1.294796 0.000000 4.806348 6.622951 2.318872 3.596053 6.786191 5.353919 5.538875 0.000000 3.781669 4.272650 4.884954 4.546128 3.721243 2.949715 2.584986 3.181241 0.000000 4.214916 3.752989 6.198635 5.479708 2.381696 2.408998 1.483199 4.616770 1.438273 0.000000 1.384938 2.397910 6.478267 6.790338 4.977796 5.147140 4.310148 4.248826 2.491262 2.832270 0.000000 2.393046 1.383335 7.514775 7.436674 4.075591 4.849610 3.754401 5.415222 2.891879 2.457297 1.439641 0.000000 2.469641 3.685001 5.116768 5.405261 4.811434 4.366323 3.840154 2.961497 1.431449 2.435505 1.402737 2.454974 0.000000 3.678321 2.472679 7.370699 6.854832 2.673646 3.626782 2.433766 5.537220 2.486819 1.414546 2.447525 1.404637 2.805096 0.000000 4.960844 5.725601 3.666872 3.090520 4.389643 2.819963 3.103455 2.536980 1.455765 2.561953 3.799973 4.346490 2.491448 3.845845 0.000000 5.314177 6.613827 2.340005 2.518320 5.773804 4.092638 4.486583 1.419331 2.551222 3.864041 4.411319 5.280804 3.008720 5.037709 1.385092 0.000000 5.996047 7.935813 1.417440 3.476647 7.932795 6.295370 6.657273 1.330382 4.443784 5.863339 5.549801 6.743294 4.288639 6.847944 3.561943 2.206677 0.000000 6.503447 8.737347 2.456840 4.777911 9.278610 7.727213 8.020224 2.501785 5.676134 7.113819 6.346183 7.664771 5.248886 7.967140 4.955327 3.636777 1.457907 0.000000 1.485932 4.140644 6.519359 7.629962 7.396008 7.238498 6.604171 4.244147 4.311042 5.130000 2.457837 3.758402 2.879961 4.904864 5.162099 5.117463 5.236272 5.456785 0.000000 6.792616 8.072177 1.481100 1.234520 6.643749 4.641116 5.362450 2.376658 3.897012 5.061066 5.901782 6.721246 4.499140 6.346356 2.506094 1.492611 2.300789 3.679607 6.499473 0.000000 4.141385 1.486681 9.953838 9.695716 4.765380 6.377222 5.101577 7.874938 5.193379 4.303975 3.763739 2.459797 4.914284 2.889463 6.631124 7.684035 9.202702 10.095863 5.626340 9.085954 0.000000 5.832714 8.288307 3.761306 5.966781 9.601642 8.320753 8.404299 2.978554 5.889044 7.300884 5.972917 7.381159 5.124335 7.928273 5.503627 4.353958 2.491051 1.423240 4.584698 4.786145 9.721201 0.000000 7.923220 10.150866 2.831944 5.170156 10.426495 8.713656 9.146536 3.760808 6.930218 8.357199 7.756476 9.056144 6.622303 9.292003 6.044250 4.667709 2.500740 1.422588 6.845190 4.288073 11.496911 2.462606 0.000000 2.412850 4.777164 7.822046 9.095345 8.687183 8.704558 7.995026 5.618976 5.802425 6.511999 3.714460 4.794763 4.372942 6.088932 6.686565 6.596586 6.471302 6.434198 1.524509 7.937150 6.192704 5.326173 7.742892 0.000000 4.779423 2.414520 11.206748 11.111570 6.249041 7.900640 6.625692 9.037018 6.574113 5.791313 4.801504 3.715565 6.097463 4.381635 8.027108 8.995545 10.347810 11.114723 6.194405 10.434955 1.524249 10.584197 12.533336 6.404943 0.000000 6.789202 9.355785 4.907442 7.212951 10.978815 9.727700 9.794714 4.384232 7.260348 8.657455 7.126220 8.558674 6.409447 9.210193 6.910799 5.748627 3.779988 2.450623 5.408757 6.075401 10.819658 1.407185 2.833734 5.817995 11.567971 0.000000 8.645981 11.034778 4.241206 6.573205 11.705896 10.066146 10.437692 4.948030 8.125881 9.563199 8.671434 10.034965 7.656790 10.404274 7.348372 5.990130 3.787192 2.450308 7.416208 5.694129 12.434894 2.831767 1.409263 8.081816 13.369085 2.453248 0.000000 8.153744 10.682157 5.102288 7.475282 11.959540 10.523636 10.731403 5.201384 8.272543 9.699746 8.401004 9.818620 7.569761 10.372051 7.724124 6.445822 4.287114 2.829234 6.801355 6.458360 12.131783 2.447685 2.448820 7.233662 12.931331 1.417258 1.415190 0.000000 2.757221 4.569711 4.390343 5.125041 5.788752 5.042062 4.722605 2.101156 2.150569 3.413254 2.174318 3.454241 1.092545 3.897364 2.642423 2.608838 3.380467 4.210734 2.560390 4.059134 5.890797 4.031852 5.606567 4.076140 6.975811 5.322448 6.592473 6.477643 0.000000 4.573918 2.777832 8.315068 7.590610 2.224136 3.838670 2.548206 6.576672 3.451036 2.143794 3.453759 2.184705 3.895533 1.091321 4.703041 5.975240 7.873484 9.028851 5.889919 7.204453 2.591640 9.017230 10.336954 6.979327 4.107468 10.301442 11.471517 11.459769 4.987405 0.000000 5.913876 6.344416 4.037988 2.751722 4.017390 2.050414 2.748067 3.453874 2.182280 2.776731 4.667078 4.966980 3.461078 4.183000 1.093681 2.098551 4.277753 5.724756 6.222370 2.636778 7.064623 6.428523 6.670450 7.745938 8.528778 7.830644 8.031174 8.541857 3.727479 4.851500 0.000000 2.122185 4.630931 5.961821 7.149701 7.421512 7.101421 6.560237 3.751934 4.176329 5.128860 2.738212 4.083283 2.820871 5.083431 4.858348 4.684894 4.680890 4.887096 1.108524 6.005839 6.092456 4.065874 6.260556 2.192751 6.758208 4.939745 6.854524 6.296111 2.313363 6.102122 5.925295 0.000000 2.122358 4.628764 5.976654 7.156999 7.434843 7.053890 6.545566 3.761886 4.165678 5.117799 2.733589 4.078798 2.814260 5.076443 4.854000 4.688953 4.697423 4.910256 1.108499 6.014243 6.091332 4.092453 6.285307 2.192892 6.757079 4.969158 6.882493 6.325866 2.313288 6.096663 5.918256 1.802581 0.000000 4.632507 2.122992 9.994643 9.582908 4.362417 6.040729 4.788358 8.003910 5.184922 4.168877 4.086671 2.738322 5.090839 2.824930 6.574855 7.698231 9.328565 10.292443 6.093636 9.050047 1.108303 10.003957 11.673259 6.757453 2.190809 11.147493 12.662721 12.428098 6.105870 2.339427 6.909521 6.629691 6.378891 0.000000 4.628235 2.122349 9.982864 9.575042 4.338344 6.094436 4.806438 7.995959 5.190268 4.179493 4.085540 2.740288 5.090760 2.833747 6.575206 7.692774 9.317069 10.278125 6.089716 9.041738 1.108236 9.989658 11.656762 6.753639 2.191503 11.130950 12.644284 12.409605 6.102240 2.350535 6.913105 6.375872 6.625078 1.803656 0.000000 4.747280 7.236842 4.097223 6.056406 8.878439 7.796903 7.734090 2.647726 5.163680 6.528326 4.959514 6.385443 4.232588 7.028794 5.019965 4.064721 2.690849 2.174361 3.490990 4.827208 8.684049 1.094777 3.446887 4.296085 9.509913 2.185115 3.926361 3.447948 3.152092 8.119972 6.032530 3.008763 3.033773 8.994715 8.982759 0.000000 8.560458 10.630009 2.455450 4.595057 10.396019 8.526737 9.104643 4.043367 7.090308 8.477788 8.235855 9.454693 6.999904 9.534139 6.023584 4.644814 2.713046 2.177177 7.600470 3.923937 11.913474 3.448893 1.094079 8.611294 13.037096 3.927710 2.183891 3.446227 6.061663 10.539045 6.485977 7.002550 7.025191 12.033378 12.017129 4.341004 0.000000 2.665837 4.690611 8.465363 9.655303 8.852025 9.001651 8.234751 6.249232 6.184502 6.767706 3.982145 4.889321 4.791900 6.220069 7.154027 7.157451 7.138178 7.136463 2.175539 8.522099 6.026128 6.045213 8.442097 1.102937 6.097636 6.515985 8.777998 7.919322 4.621862 7.037144 8.184327 3.108319 2.536273 6.499872 6.740211 5.026426 9.300582 0.000000 2.662831 4.688322 8.456805 9.650723 8.838167 9.037078 8.244163 6.244625 6.190420 6.773861 3.982884 4.889625 4.794663 6.222675 7.156595 7.155412 7.129441 7.123562 2.175372 8.517228 6.022606 6.030710 8.427030 1.102948 6.093772 6.497724 8.759992 7.899829 4.621929 7.038384 8.188832 2.537825 3.108262 6.739989 6.492769 5.014491 9.286570 1.789025 0.000000 3.386502 5.857789 7.738590 9.262166 9.551330 9.371995 8.769226 5.686283 6.429240 7.295975 4.585152 5.777982 5.007767 7.014755 7.132249 6.830616 6.337494 6.054140 2.166016 8.058900 7.287276 4.804294 7.265549 1.105249 7.506435 5.063650 7.431875 6.458412 4.491178 7.953177 8.218614 2.539064 2.541312 7.833046 7.828638 3.880296 8.211689 1.792007 1.791994 0.000000 5.859170 3.386896 12.098856 11.852206 6.500156 8.357470 7.067865 9.980573 7.357615 6.425124 5.783121 4.585324 7.022438 5.015885 8.793806 9.842599 11.301973 12.123888 7.288267 11.249818 2.164263 11.639052 13.537617 7.506384 1.104962 12.647116 14.408255 14.002486 7.950294 4.521259 9.198756 7.832147 7.831929 2.536935 2.536500 10.571598 14.004608 7.179454 7.174589 8.606624 0.000000 4.689631 2.665639 11.310142 11.350062 6.800308 8.366445 7.102927 9.102876 6.833198 6.175142 4.896067 3.983916 6.229232 4.803989 8.276335 9.162960 10.388507 11.075427 6.024138 10.617666 2.175449 10.469749 12.492539 6.093259 1.102930 11.390590 13.268053 12.767161 7.030301 4.655232 8.844552 6.497705 6.739701 3.106925 2.536291 9.389819 13.043604 5.889002 5.607304 7.174110 1.792055 0.000000 4.695949 2.667402 11.321148 11.356677 6.814190 8.326825 7.089884 9.110776 6.829389 6.167687 4.898258 3.983211 6.230189 4.798522 8.276201 9.167989 10.399760 11.089974 6.030366 10.625022 2.175345 10.485013 12.509134 6.100340 1.102929 11.408595 13.287056 12.786859 7.034600 4.648744 8.841548 6.747033 6.501949 2.534032 3.107330 9.402971 13.059545 5.617724 5.892560 7.181746 1.792063 1.789255 0.000000 6.634998 9.270640 5.884070 8.133517 11.380908 10.308033 10.251256 5.052671 7.674950 9.017979 7.179260 8.617683 6.662139 9.415390 7.514620 6.461741 4.661029 3.444067 5.178134 6.958203 10.754011 2.172243 3.928962 5.302704 11.369102 1.095239 3.444734 2.180928 5.611695 10.500270 8.496956 4.800001 4.829553 11.138157 11.121861 2.521123 5.022949 5.973805 5.954380 4.415218 12.465188 11.135547 11.153912 0.000000 9.736982 12.107996 4.878354 7.105558 12.598191 10.866759 11.318363 5.902362 9.081913 10.513895 9.735993 11.085719 8.686862 11.407511 8.215789 6.837705 4.669751 3.442490 8.511111 6.358918 13.498048 3.926757 2.171935 9.159252 14.451352 3.445459 1.094994 2.179852 7.635136 12.464954 8.820498 7.941084 7.969305 13.710365 13.690784 5.021352 2.515762 9.849115 9.830301 8.482299 15.485728 14.353985 14.374043 4.349097 0.000000 8.952500 11.533844 6.170627 8.542719 13.014458 11.610700 11.796069 6.277414 9.314351 10.734012 9.306361 10.737040 8.550989 11.355838 8.806537 7.537565 5.382627 3.924752 7.545740 7.544436 12.999995 3.438876 3.440229 7.800914 13.726980 2.181776 2.180252 1.095517 7.459249 12.446271 9.634574 7.073905 7.104496 13.324554 13.304885 4.354291 4.352032 8.460318 8.439185 6.925840 14.811162 13.524596 13.545801 2.510795 2.510646 0.000000 C20H18N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:24,25,19,21,28,26,27,22,23,15,13,14,18,9,16,10,11,12,17,20,8,7,4,5,6,1,2,3/E:(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1,25.1/rA:46OOOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;;s7s9;s1;s2s11;s9s11;s10s12;s9;s8s15;s3s8;s17;s1;s3s4s16;s2;s18;s18;s19;s21;s22;s23;s26s27;s13;s14;s15;s19;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2392540 0.0952627 0.0682659 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= 20910 NPrTT= 108522 LenC2= 16332 LenP2D= 49386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.84D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 297 298 299 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1331.41707454484 -1331.59548284838 -0.178408303535 -1331.77181019595 -0.176327347571 -1328.61206876188 3.159741434067 -1331.59257589931 -2.980507137430 -1331.93887367595 -0.346297776636 -1331.99358497145 -0.054711295501 -1332.00265671990 -0.009071748455 -1332.00881316244 -0.006156442534 -1332.01249942092 -0.003686258479 -1332.01261890770 -0.000119486778 -1332.01262975961 -0.000010851918 -1332.01263358840 -0.000003828788 -1332.01256002360 0.000073564803 -1332.01257939324 -0.000019369637 -1332.01257508089 0.000004312341 -1332.01257944667 -0.000004365773 -1332.01257977943 -0.000000332766 -1332.01257978539 -0.000000005959 -1332.01257978647 -0.000000001073 -1332.01257978657 -0.000000000106 -1332.01257978660 -0.000000000026 -1332.01257979 22 1.325912296157e+03 -7.983776333232e+03 2.888857024980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 4.07D+03 5.58D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.61D+03 1.02D+01. 138 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 4.51D+00 1.83D-01. 138 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 3.11D-03 5.91D-03. 108 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 7.74D-07 6.92D-05. 28 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 6.46D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.33D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 690 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 588.110 -23.631 352.704 0.849 0.201 113.383 1379.711 -13.142 805.571 7.822 3.106 180.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7079.400S 2018-02-13T10:29:00.000+01:00 -18.83316 -18.81874 -18.81735 -18.79499 -18.79374 -18.78496 -14.20789 -14.02618 -10.04357 -10.02124 -9.99931 -9.99703 -9.98278 -9.97521 -9.97474 -9.97039 -9.95964 -9.94940 -9.94119 -9.93782 -9.93448 -9.93397 -9.93190 -9.93181 -9.93001 -9.92762 -9.90784 -9.90657 -1.10356 -1.04044 -1.00574 -0.98740 -0.97700 -0.94641 -0.87218 -0.82216 -0.80626 -0.75704 -0.74962 -0.72933 -0.71612 -0.70851 -0.70073 -0.68798 -0.65103 -0.63266 -0.60890 -0.58851 -0.58092 -0.57462 -0.55803 -0.54951 -0.53217 -0.53031 -0.50794 -0.49729 -0.48965 -0.47879 -0.46457 -0.46317 -0.45224 -0.44994 -0.44604 -0.43872 -0.43680 -0.42868 -0.42143 -0.41250 -0.40811 -0.39895 -0.39409 -0.39021 -0.38953 -0.37411 -0.36955 -0.36629 -0.36542 -0.36026 -0.35431 -0.35078 -0.34868 -0.34438 -0.33567 -0.33524 -0.32568 -0.32456 -0.31155 -0.30224 -0.30060 -0.29935 -0.27487 -0.26735 -0.26299 -0.25355 -0.25194 -0.24947 -0.23940 -0.23196 -0.22667 -0.20551 -0.14818 -0.11760 -0.08520 -0.06107 -0.04925 -0.03393 -0.01130 0.01478 0.03836 0.04091 0.04933 0.05891 0.06059 0.07304 0.08025 0.08897 0.09034 0.09216 0.09583 0.09897 0.11282 0.11749 0.12150 0.12578 0.13088 0.14379 0.14564 0.14733 0.14787 0.14969 0.15492 0.16206 0.16581 0.16818 0.16940 0.17151 0.17444 0.18009 0.18357 0.18932 0.19334 0.20529 0.21107 0.21485 0.22344 0.22769 0.23208 0.23625 0.24479 0.24711 0.25135 0.25458 0.25573 0.25640 0.25866 0.26042 0.26283 0.26753 0.27527 0.27959 0.28109 0.28573 0.29350 0.30219 0.30867 0.31058 0.31181 0.32069 0.32225 0.32523 0.33478 0.33825 0.33911 0.34387 0.34848 0.35127 0.36117 0.36704 0.37213 0.37662 0.37902 0.38110 0.38210 0.38619 0.39843 0.40226 0.40789 0.40964 0.41384 0.42075 0.42202 0.43271 0.43712 0.44669 0.45955 0.46071 0.46774 0.46871 0.49348 0.50007 0.50459 0.50736 0.51672 0.52574 0.53753 0.54750 0.56144 0.56590 0.56940 0.57709 0.58368 0.58963 0.59901 0.60714 0.63225 0.63477 0.64320 0.64381 0.66313 0.68085 0.68674 0.68957 0.70674 0.72453 0.72639 0.73307 0.74590 0.76107 0.76309 0.77490 0.79861 0.80187 0.81151 0.83185 0.84083 0.85899 0.86634 0.86931 0.87652 0.88243 0.89707 0.90670 0.92234 0.92607 0.92838 0.94324 0.96365 0.97783 0.98290 0.99799 1.00223 1.03569 1.04717 1.05123 1.05791 1.06264 1.06358 1.06570 1.06752 1.07389 1.07741 1.08958 1.10507 1.11591 1.12658 1.14816 1.16253 1.17123 1.18236 1.20716 1.21509 1.26102 1.27141 1.28189 1.33163 1.34938 1.38111 1.39949 1.42923 1.45505 1.47079 1.54816 1.59651 1.68865 1.74281 1.75681 1.79540 1.81054 22.23475 22.35920 22.43085 22.47189 22.48039 22.48911 22.51279 22.53456 22.56658 22.57856 22.60687 22.61352 22.61667 22.66058 22.66386 22.67428 22.70610 22.74779 22.75545 22.78116 31.34833 31.53927 41.45892 41.51327 41.51692 41.53696 41.54821 41.57049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O 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 -0.215601 -0.217561 -0.271724 -0.146112 -0.217416 -0.214600 0.023385 -0.105368 0.468927 0.198630 0.156759 0.219343 -0.516791 -0.569646 -0.418887 0.101537 0.116398 0.277464 -0.247180 0.082675 -0.247521 -0.366939 -0.321100 -0.682345 -0.680461 -0.222304 -0.229102 -0.226369 0.348086 0.310580 0.327073 0.220792 0.221242 0.221137 0.222175 0.252572 0.275840 0.236416 0.236478 0.207569 0.213706 0.235576 0.235400 0.232614 0.237635 0.237017 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 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.215601 -0.217561 -0.271724 -0.146112 -0.217416 -0.214600 0.023385 -0.105368 0.468927 0.198630 0.156759 0.219343 -0.168704 -0.259066 -0.091814 0.101537 0.116398 0.277464 0.194854 0.082675 0.195792 -0.114368 -0.045260 -0.001882 0.004221 0.010309 0.008533 0.010649 0.00000 2.72176561e-01 -3.86273903e+00 -7.87982778e-03 5.88110137e+02 -2.36310615e+01 3.52704410e+02 8.48748804e-01 2.01385270e-01 1.13382968e+02 -0.0011 -0.0011 -0.0007 4.2633 4.8307 8.4331 16.8467 17.8110 31.3106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8224 17.6444 31.3038 36.9125 43.6610 57.8193 80.0850 87.9518 92.0970 98.6319 111.0466 115.5595 136.0022 144.3779 172.6485 173.8761 200.9353 202.1983 233.5714 239.7089 244.9198 256.9019 270.0025 282.4390 316.7766 318.2466 336.2986 394.0340 400.8649 402.3626 414.9777 450.7125 475.1704 508.0966 524.7285 533.2539 586.6539 610.2388 616.6813 625.7348 639.9198 650.2197 680.5139 695.7337 697.6550 720.8785 727.0790 739.7652 745.6047 757.9413 771.9758 787.9867 824.1854 825.0120 828.5846 848.9833 859.2461 873.8590 913.2927 921.4934 932.2110 946.2937 949.2793 973.6394 988.4659 991.4675 1008.2872 1018.8220 1023.9719 1027.1688 1044.6257 1060.6309 1088.4266 1113.0656 1116.4602 1116.9802 1133.2654 1134.5530 1175.2540 1176.0839 1184.9325 1187.4542 1198.4648 1269.5883 1270.3033 1273.0200 1275.9412 1302.2430 1320.1239 1326.2906 1358.5971 1369.7957 1379.6026 1389.3921 1402.3473 1404.2211 1405.9611 1436.3278 1438.1378 1460.8147 1462.2202 1463.5064 1472.6705 1474.5001 1485.1243 1485.7524 1514.7755 1518.2264 1547.8852 1583.3047 1595.9721 1609.1283 1633.7935 1724.0643 2966.9184 2971.2147 2999.1377 3001.3809 3029.3173 3034.0499 3095.4163 3098.7976 3110.5992 3111.8556 3133.3654 3144.7811 3145.5903 3156.6794 3162.8549 3166.5336 3176.7241 3192.3512 12.1636 5.4945 5.7972 5.3133 4.0879 4.4766 6.5018 3.9640 2.9837 4.2608 2.0546 2.4477 2.5798 6.2556 8.2196 9.4980 7.3766 8.1622 4.0236 1.2212 1.3676 3.9183 4.8893 6.0759 7.1832 4.8910 5.2373 7.5620 5.6038 3.2538 5.9596 4.1575 3.5679 8.1947 6.7732 6.2564 6.9511 6.8768 7.5014 6.7754 6.7186 8.0118 6.9555 1.6918 7.5216 7.5226 6.8626 8.4610 9.8182 6.8383 2.8911 2.0216 1.1226 4.2142 1.1168 11.1663 1.2493 3.4690 1.5302 4.6388 6.8713 1.3988 1.3677 1.4864 6.2537 1.3860 1.3358 2.9799 2.5316 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