Gaussian 09 GINC-KIMIK2072 CBGUSER 000266283 EM64L-G09RevD.01 4-Mar-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 312.2401999999998 0 1 AuxInfo=1/0/N:25,20,24,15,23,12,18,13,8,14,21,10,22,11,19,9,16,6,17,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:45ONN2NN2C3C3CC3C3C3C3C3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s2;s3s6;s6;s10;s9;s7;s1s8;s11s12;s4;s4s5;s13s17;s5s16;s11;s16;s21;s19;s22s23;s22;s8;s8;s10;s12;s13;s14;s14;s15;s18;s4;s20;s20;s20;s21;s23;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6421.inp" -scrdir="/scratch/" chk=000266283.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266283 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 22 22 23 23 24 25 25 25 14 45 6 7 8 7 9 16 17 35 17 19 9 10 13 14 26 27 12 11 28 15 20 15 29 18 30 31 32 33 19 21 18 34 23 36 37 38 22 39 24 25 24 40 41 42 43 44 1.4285 0.9842 1.4056 1.4322 1.4691 1.3502 1.4048 1.4033 1.4293 1.0023 1.3496 1.4066 1.4386 1.4072 1.4556 1.541 1.1179 1.1149 1.4113 1.3881 1.0861 1.43 1.4942 1.3799 1.0891 1.3444 1.0977 1.1082 1.1051 1.089 1.4396 1.406 1.4558 1.0975 1.4103 1.0998 1.1001 1.0979 1.389 1.0841 1.4293 1.4945 1.3807 1.0889 1.089 1.1 1.0976 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 7 7 16 16 17 17 2 2 9 2 2 3 2 2 2 14 14 26 3 3 6 6 6 11 10 10 15 9 9 15 7 7 18 1 1 1 8 8 31 11 11 12 4 4 19 4 4 5 13 13 17 5 5 16 11 11 11 36 36 37 16 16 22 21 21 24 19 19 24 22 22 23 22 22 22 42 42 43 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 45 7 8 8 9 17 35 35 19 9 10 10 3 13 13 14 26 27 26 27 27 6 12 12 11 28 28 15 20 20 15 29 29 18 30 30 8 31 32 31 32 32 12 33 33 19 21 21 5 18 18 17 34 34 16 23 23 36 37 38 37 38 38 22 39 39 24 25 25 24 40 40 23 41 41 42 43 44 43 44 44 110.3671 106.6845 125.5842 127.5583 106.442 106.6184 126.3473 127.0338 106.2126 105.7268 132.4479 121.8248 111.2698 122.3043 126.4233 111.7382 109.197 109.6216 109.2336 110.3737 106.5315 109.8642 130.4532 119.6826 117.2468 120.779 121.9718 121.2075 120.4806 118.3119 118.0799 119.615 122.3051 122.2257 116.7054 121.0689 110.4902 102.9627 109.9558 111.0626 112.3531 109.6163 121.9579 118.2659 119.7761 105.8177 132.2043 121.978 111.5656 121.225 127.2093 121.8852 121.3282 116.7865 109.7857 130.5887 119.6257 111.3487 111.1168 112.9544 107.149 106.9963 106.9643 117.112 120.9151 121.9729 121.2354 120.4676 118.297 118.0331 119.7051 122.2618 122.0158 118.2681 119.716 111.1953 112.9657 111.2024 107.003 107.1645 107.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 45 45 45 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 7 7 17 17 35 35 16 16 35 35 19 19 17 17 2 2 10 10 2 2 9 9 2 2 3 3 2 2 2 26 26 26 27 27 27 3 3 6 6 6 6 28 28 10 10 20 20 10 10 10 15 15 15 9 9 29 29 7 7 30 30 4 4 21 21 4 4 19 19 4 4 5 5 5 5 16 16 16 16 39 39 21 21 25 25 21 21 21 24 24 24 19 19 40 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 16 16 16 16 17 17 17 17 17 17 19 19 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 11 11 11 11 15 15 15 15 20 20 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 18 18 18 18 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 24 24 24 24 8 31 32 9 10 9 10 3 13 3 13 14 26 27 14 26 27 2 13 6 12 19 21 19 21 5 18 5 18 4 18 16 23 3 12 3 12 11 28 11 28 18 30 18 30 1 31 32 1 31 32 1 31 32 15 29 15 29 15 20 15 20 12 33 12 33 36 37 38 36 37 38 11 33 11 33 17 34 17 34 5 23 5 23 22 39 22 39 13 34 13 34 24 40 24 40 24 25 24 25 23 41 23 41 42 43 44 42 43 44 22 41 22 41 -69.0605 172.2731 55.5241 1.0348 -179.2354 176.5456 -3.7246 -1.1741 179.3728 -176.5684 3.9785 -84.3552 36.5986 152.9579 90.2177 -148.8285 -32.4692 0.7818 -179.7927 -0.1024 179.7832 -0.0529 179.9763 -179.7864 0.2428 0.055 179.9503 179.7861 -0.3186 -0.032 -179.9195 -0.0027 179.9942 -0.6068 179.4933 179.6278 -0.272 -179.5186 -0.0753 0.1753 179.6185 -178.9455 1.0548 1.6879 -178.3118 81.1639 -165.225 -42.0397 -39.7686 73.8424 -162.9722 -156.5793 -42.9682 80.2171 -179.6341 0.3766 0.2421 -179.7472 -0.0603 179.9571 -179.4964 0.5209 0.0425 179.9352 -179.9744 -0.0818 122.3413 -118.2967 1.9185 -57.6418 61.7201 -178.0647 -0.1335 179.9754 179.8555 -0.0355 179.79 -0.1722 -0.2103 179.8275 0.0359 -179.9614 -179.9896 0.0131 179.9578 -0.0436 -0.0091 179.9895 178.2023 -1.8339 -1.92 178.0438 179.9947 0.0004 -0.0086 179.9971 0.0011 179.9979 -179.9974 -0.0006 0.003 179.9995 -179.9939 0.0026 -120.2664 0.0628 120.3971 59.7305 -179.9403 -59.606 0.0009 -179.9955 179.9951 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 270 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= 18145 NPrTT= 93250 LenC2= 13618 LenP2D= 42259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.78D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00535 0.00800 0.00839 0.00881 0.01210 0.01342 0.01352 0.01461 0.01514 0.01522 0.01546 0.01550 0.01626 0.01737 0.01742 0.01770 0.01795 0.01803 0.01877 0.01923 0.01927 0.02005 0.02025 0.02073 0.02075 0.02087 0.02127 0.02144 0.02153 0.02181 0.02194 0.02825 0.03834 0.04486 0.04893 0.05352 0.05938 0.07145 0.07153 0.07246 0.07249 0.09504 0.11877 0.12678 0.13349 0.13976 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16042 0.16138 0.16842 0.21966 0.22048 0.22091 0.22367 0.22426 0.22533 0.23489 0.23502 0.24134 0.24389 0.24617 0.24690 0.24951 0.25000 0.25000 0.25005 0.25142 0.25372 0.25728 0.28836 0.31843 0.32347 0.32776 0.32979 0.33071 0.33412 0.33673 0.33686 0.33696 0.33755 0.33919 0.33946 0.33963 0.34044 0.34882 0.34925 0.34931 0.34956 0.35071 0.35293 0.35358 0.35545 0.35892 0.36700 0.37550 0.38820 0.39210 0.40321 0.40427 0.41466 0.41584 0.41778 0.42233 0.42644 0.43690 0.43860 0.44490 0.44691 0.46300 0.46652 0.47281 0.48164 0.49081 0.50766 0.51563 0.52911 0.56324 RFO step: Lambda=-2.38451055D-07. 1 2 3 0.00133192 0.00000124 0.00000000 0.00000110 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.77007 1.87356 2.65490 2.68448 2.78062 2.56848 2.64768 2.64148 2.66818 1.92465 2.56590 2.65350 2.71938 2.66979 2.73459 2.91828 2.08697 2.08699 2.67679 2.67122 2.06927 2.71172 2.87077 2.65635 2.06744 2.59531 2.07073 2.08428 2.09747 2.07264 2.72295 2.66547 2.73352 2.07341 2.67648 2.09080 2.09135 2.08519 2.67095 2.07048 2.71133 2.87090 2.65689 2.06738 2.07265 2.09105 2.08552 2.09096 1.91020 1.86512 2.19348 2.22445 1.84067 1.88450 2.21088 2.18780 1.83970 1.83769 2.30665 2.13878 1.95146 2.14319 2.18853 1.96955 1.88788 1.90715 1.90196 1.91831 1.87648 1.92974 2.27079 2.08265 2.05371 2.12765 2.10180 2.09244 2.10538 2.08536 2.06222 2.09697 2.12400 2.14205 2.08525 2.05588 1.96015 1.82992 1.94477 1.90758 1.92082 1.89742 2.13655 2.06440 2.08223 1.82565 2.31757 2.13997 1.94419 2.12848 2.21052 2.14417 2.06709 2.07192 1.93074 2.27154 2.08091 1.94267 1.94094 1.94993 1.86693 1.87994 1.87975 2.05445 2.12779 2.10094 2.09152 2.10638 2.08528 2.06200 2.09794 2.12324 2.13751 2.06425 2.08142 1.94169 1.95048 1.94172 1.87930 1.86720 1.87974 -1.13105 3.08264 1.03317 0.01249 -3.14043 3.13728 -0.01564 -0.01122 3.13025 -3.13562 0.00585 -1.55873 0.54678 2.58464 1.56261 -2.61507 -0.57720 0.00470 -3.13676 0.00353 -3.14035 -0.00056 3.14038 -3.14045 0.00050 0.00046 -3.14150 3.14038 -0.00159 -0.00014 -3.14134 -0.00023 3.14120 -0.01023 3.13337 3.14132 0.00174 -3.12556 0.02363 0.00308 -3.13092 3.12842 -0.01657 -0.01331 3.12489 1.17727 -3.08274 -1.00020 -0.92017 1.10299 -3.09765 -2.97236 -0.94919 1.13335 3.13976 -0.00065 -0.00429 3.13848 -0.00520 3.13856 3.12891 -0.01051 0.00271 -3.13746 -3.14102 0.00199 2.14243 -2.06093 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-0.00233 -0.00253 0.00096 0.00090 0.00014 0.00009 0.00000 -0.00004 0.00083 0.00079 -0.00007 0.00025 -0.00003 0.00028 0.00132 0.00132 0.00136 0.00129 0.00128 0.00132 0.00000 -0.00032 0.00005 -0.00027 0.00001 -0.00003 0.00003 0.00000 0.00028 0.00012 0.00017 0.00001 -0.00016 -0.00010 -0.00002 0.00005 -0.00017 -0.00014 -0.00013 -0.00010 -0.00020 -0.00012 0.00000 0.00008 0.00001 0.00004 -0.00005 -0.00003 0.00000 -0.00003 -0.00003 -0.00006 -0.00015 -0.00015 -0.00014 -0.00012 -0.00012 -0.00012 0.00000 0.00003 -0.00008 -0.00006 -0.00011 0.00012 -0.00006 0.00011 0.00000 -0.00021 0.00005 -0.00001 0.00007 0.00004 -0.00025 0.00006 -0.00005 0.00009 0.00007 -0.00019 -0.00001 -0.00001 0.00000 -0.00009 0.00007 0.00012 -0.00011 -0.00008 0.00003 -0.00015 -0.00003 0.00000 0.00011 0.00001 -0.00013 0.00008 0.00012 -0.00001 0.00003 0.00000 0.00007 0.00005 -0.00012 0.00005 0.00016 -0.00009 -0.00006 0.00002 0.00001 0.00004 0.00005 0.00004 0.00000 -0.00002 -0.00020 0.00022 0.00007 -0.00004 -0.00012 0.00017 0.00004 0.00003 0.00001 -0.00003 -0.00002 -0.00031 0.00034 -0.00011 -0.00025 0.00036 -0.00014 0.00013 0.00002 -0.00006 0.00001 0.00005 0.00001 0.00005 -0.00005 -0.00001 0.00011 -0.00010 -0.00003 -0.00006 0.00008 0.00011 -0.00033 0.00022 0.00000 0.00038 -0.00005 -0.00016 -0.00008 -0.00008 0.00001 -0.00008 0.00006 0.00002 -0.00006 0.00004 0.00001 -0.00021 0.00020 0.00005 0.00018 -0.00023 -0.00003 -0.00001 0.00004 -0.00004 0.00005 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00010 0.00014 0.00000 0.00015 -0.00014 -0.00006 -0.00008 0.00014 0.00002 -0.00011 0.00009 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00379 0.00375 0.00365 0.00051 0.00077 0.00049 0.00075 -0.00018 -0.00052 -0.00016 -0.00049 -0.00021 -0.00063 -0.00056 -0.00024 -0.00066 -0.00059 -0.00024 0.00011 0.00057 -0.00023 -0.00017 -0.00005 -0.00036 -0.00024 0.00001 0.00006 0.00020 0.00024 0.00016 0.00011 -0.00027 -0.00009 -0.00068 0.00002 -0.00091 -0.00021 -0.00014 -0.00135 0.00016 -0.00105 -0.00040 -0.00048 -0.00079 -0.00086 -0.00261 -0.00223 -0.00248 -0.00212 -0.00175 -0.00199 -0.00213 -0.00176 -0.00201 0.00100 0.00088 0.00014 0.00002 -0.00005 -0.00018 0.00114 0.00101 -0.00001 0.00023 0.00012 0.00036 0.00154 0.00154 0.00155 0.00141 0.00141 0.00142 -0.00004 -0.00028 0.00009 -0.00015 -0.00002 -0.00002 0.00005 0.00005 0.00027 0.00012 0.00017 0.00002 -0.00016 -0.00009 -0.00002 0.00005 -0.00017 -0.00016 -0.00012 -0.00011 -0.00019 -0.00012 0.00000 0.00007 0.00001 0.00004 -0.00005 -0.00003 0.00000 -0.00003 -0.00002 -0.00005 -0.00015 -0.00015 -0.00015 -0.00013 -0.00013 -0.00013 0.00000 0.00002 -0.00008 -0.00005 2.76996 1.87368 2.65484 2.68458 2.78063 2.56827 2.64773 2.64147 2.66826 1.92469 2.56564 2.65356 2.71933 2.66988 2.73466 2.91810 2.08696 2.08698 2.67679 2.67113 2.06934 2.71185 2.87065 2.65627 2.06747 2.59517 2.07070 2.08428 2.09758 2.07265 2.72282 2.66555 2.73364 2.07339 2.67651 2.09080 2.09142 2.08524 2.67083 2.07053 2.71149 2.87081 2.65682 2.06740 2.07266 2.09109 2.08558 2.09100 1.91021 1.86509 2.19329 2.22467 1.84074 1.88446 2.21076 2.18797 1.83975 1.83772 2.30666 2.13875 1.95144 2.14287 2.18887 1.96944 1.88762 1.90750 1.90182 1.91844 1.87650 1.92968 2.27080 2.08270 2.05372 2.12770 2.10175 2.09243 2.10549 2.08527 2.06219 2.09692 2.12408 2.14216 2.08491 2.05611 1.96015 1.83030 1.94472 1.90742 1.92074 1.89734 2.13657 2.06433 2.08229 1.82567 2.31751 2.14000 1.94420 2.12826 2.21072 2.14422 2.06727 2.07169 1.93071 2.27153 2.08095 1.94264 1.94099 1.94996 1.86693 1.87994 1.87971 2.05442 2.12769 2.10108 2.09152 2.10653 2.08513 2.06194 2.09786 2.12338 2.13754 2.06414 2.08151 1.94170 1.95051 1.94174 1.87928 1.86718 1.87972 -1.12725 3.08639 1.03682 0.01300 -3.13965 3.13777 -0.01488 -0.01141 3.12973 -3.13578 0.00536 -1.55894 0.54615 2.58409 1.56237 -2.61573 -0.57779 0.00447 -3.13665 0.00410 -3.14058 -0.00073 3.14033 -3.14081 0.00026 0.00047 -3.14144 3.14057 -0.00134 0.00002 -3.14123 -0.00050 3.14111 -0.01091 3.13339 3.14041 0.00152 -3.12570 0.02228 0.00324 -3.13196 3.12802 -0.01705 -0.01410 3.12402 1.17467 -3.08498 -1.00268 -0.92229 1.10125 -3.09964 -2.97449 -0.95095 1.13135 3.14077 0.00022 -0.00415 3.13850 -0.00525 3.13838 3.13006 -0.00950 0.00270 -3.13723 -3.14091 0.00235 2.14397 -2.05939 0.04157 -0.99560 1.08423 -3.09799 0.00213 -3.14114 -3.14053 -0.00062 3.13735 -0.00204 -0.00082 -3.14022 0.00077 -3.14083 -3.14036 0.00122 -3.14156 -0.00011 -0.00057 3.14088 3.13581 -0.00798 -0.00616 3.13323 3.14070 -0.00073 -0.00087 3.14088 -0.00037 3.14098 3.14136 -0.00046 0.00070 -3.14104 -3.14066 0.00078 -2.10027 0.00101 2.10289 1.04109 -3.14081 -1.03894 -0.00005 -3.14150 3.14138 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.007665 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.009559e-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 R45 R46 R47 R48 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 22 22 23 23 24 25 25 25 14 45 6 7 8 7 9 16 17 35 17 19 9 10 13 14 26 27 12 11 28 15 20 15 29 18 30 31 32 33 19 21 18 34 23 36 37 38 22 39 24 25 24 40 41 42 43 44 1.4659 0.9914 1.4049 1.4206 1.4714 1.3592 1.4011 1.3978 1.4119 1.0185 1.3578 1.4042 1.439 1.4128 1.4471 1.5443 1.1044 1.1044 1.4165 1.4135 1.095 1.435 1.5191 1.4057 1.094 1.3734 1.0958 1.103 1.1099 1.0968 1.4409 1.4105 1.4465 1.0972 1.4163 1.1064 1.1067 1.1034 1.4134 1.0956 1.4348 1.5192 1.406 1.094 1.0968 1.1065 1.1036 1.1065 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 14 6 6 7 7 16 16 17 17 2 2 9 2 2 3 2 2 2 14 14 26 3 3 6 6 6 11 10 10 15 9 9 15 7 7 18 1 1 1 8 8 31 11 11 12 4 4 19 4 4 5 13 13 17 5 5 16 11 11 11 36 36 37 16 16 22 21 21 24 19 19 24 22 22 23 22 22 22 42 42 43 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 45 7 8 8 9 17 35 35 19 9 10 10 3 13 13 14 26 27 26 27 27 6 12 12 11 28 28 15 20 20 15 29 29 18 30 30 8 31 32 31 32 32 12 33 33 19 21 21 5 18 18 17 34 34 16 23 23 36 37 38 37 38 38 22 39 39 24 25 25 24 40 40 23 41 41 42 43 44 43 44 44 109.4466 106.8633 125.6773 127.4515 105.4628 107.9739 126.6743 125.3517 105.4073 105.2921 132.1615 122.5432 111.8106 122.7956 125.3938 112.8471 108.1673 109.2714 108.9742 109.9111 107.5145 110.566 130.1068 119.3271 117.6691 121.9054 120.4241 119.8881 120.6293 119.4825 118.1562 120.1477 121.6961 122.7304 119.4758 117.7935 112.3082 104.8466 111.4273 109.2963 110.0549 108.714 122.4155 118.2816 119.3029 104.6019 132.7871 122.611 111.3938 121.9527 126.6535 122.8519 118.4355 118.7125 110.623 130.1496 119.2274 111.307 111.2075 111.7229 106.967 107.7127 107.7016 117.7115 121.9136 120.3749 119.8355 120.6868 119.4777 118.1441 120.203 121.6529 122.4705 118.2728 119.2567 111.2507 111.7545 111.2526 107.6759 106.9824 107.7013 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 45 45 45 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 7 7 17 17 35 35 16 16 35 35 19 19 17 17 2 2 10 10 2 2 9 9 2 2 3 3 2 2 2 26 26 26 27 27 27 3 3 6 6 6 6 28 28 10 10 20 20 10 10 10 15 15 15 9 9 29 29 7 7 30 30 4 4 21 21 4 4 19 19 4 4 5 5 5 5 16 16 16 16 39 39 21 21 25 25 21 21 21 24 24 24 19 19 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 9 9 16 16 16 16 17 17 17 17 17 17 19 19 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 11 11 11 11 15 15 15 15 20 20 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 18 18 18 18 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 24 24 24 8 31 32 9 10 9 10 3 13 3 13 14 26 27 14 26 27 2 13 6 12 19 21 19 21 5 18 5 18 4 18 16 23 3 12 3 12 11 28 11 28 18 30 18 30 1 31 32 1 31 32 1 31 32 15 29 15 29 15 20 15 20 12 33 12 33 36 37 38 36 37 38 11 33 11 33 17 34 17 34 5 23 5 23 22 39 22 39 13 34 13 34 24 40 24 40 24 25 24 25 23 41 23 41 42 43 44 42 43 44 22 41 22 -64.8042 176.6224 59.1965 0.7154 -179.9334 179.7526 -0.8961 -0.643 179.3501 -179.6579 0.3352 -89.3086 31.3281 148.0892 89.5308 -149.8324 -33.0714 0.2695 -179.7233 0.2021 -179.9291 -0.0322 179.9308 -179.9344 0.0285 0.0264 -179.9948 179.9303 -0.0909 -0.0079 -179.9855 -0.0131 179.9776 -0.5861 179.5291 179.9844 0.0995 -179.0813 1.354 0.1764 -179.3883 179.2453 -0.9494 -0.7626 179.0427 67.4527 -176.6282 -57.3075 -52.7221 63.197 -177.4823 -170.3035 -54.3845 64.9363 179.8952 -0.0373 -0.2457 179.8217 -0.298 179.8262 179.2735 -0.6024 0.1554 -179.7631 -179.9673 0.1142 122.7523 -118.0828 2.2933 -57.1241 62.0408 -177.583 0.1241 -179.9582 -179.9445 -0.0268 179.7583 -0.1156 -0.0502 -179.9241 0.0286 -179.9633 -179.9392 0.069 -179.9889 -0.0012 -0.0314 179.9563 179.6784 -0.448 -0.3462 179.5274 179.9601 -0.0349 -0.0498 179.9551 -0.0222 179.9631 179.9898 -0.0249 0.0401 -179.9666 -179.9454 0.0479 -120.3278 0.0668 120.4952 59.6575 -179.9478 -59.5194 -0.0026 -179.9958 179.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2401999999998 AuxInfo=1/0/N:25,20,24,15,23,12,18,13,8,14,21,10,22,11,19,9,16,6,17,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:45ONN2NN2C3C3CC3C3C3C3C3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s2;s3s6;s6;s10;s9;s7;s1s8;s11s12;s4;s4s5;s13s17;s5s16;s11;s16;s21;s19;s22s23;s22;s8;s8;s10;s12;s13;s14;s14;s15;s18;s4;s20;s20;s20;s21;s23;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126479 0.000000 5.058510 2.297216 0.000000 8.484157 6.252130 5.329354 0.000000 7.137860 5.353688 5.341653 2.298353 0.000000 3.409758 1.405630 2.327362 7.231444 6.615900 0.000000 4.289159 1.432170 1.350226 4.965758 4.438403 2.276584 0.000000 2.440583 1.469111 3.715286 6.772695 5.389276 2.556826 2.602784 0.000000 4.631832 2.267504 1.404845 6.727398 6.583691 1.438602 2.206918 3.697665 0.000000 3.345301 2.574058 3.660522 8.632316 7.919501 1.407154 3.669125 3.214846 2.486889 0.000000 4.510858 3.755874 4.186563 9.444571 8.989686 2.386482 4.587672 4.579914 2.801282 1.388071 0.000000 5.556482 3.604765 2.556971 7.796211 7.887845 2.464159 3.593926 4.967953 1.411288 2.879657 2.457230 0.000000 4.967922 2.529462 2.505176 3.746484 2.983019 3.670249 1.455631 3.107413 3.628628 5.022600 6.023402 4.978590 0.000000 1.428473 2.491996 4.485714 7.227844 5.750846 3.346771 3.440221 1.541031 4.447236 3.804287 5.104455 5.632585 3.795592 0.000000 5.484031 4.148669 3.750001 9.068423 8.967882 2.773390 4.550282 5.294681 2.393568 2.455338 1.430022 1.379896 5.997379 5.878342 0.000000 9.242225 7.240602 6.595505 1.403271 2.328445 8.341164 6.066047 7.539396 7.974258 9.720931 10.626698 9.107379 4.714594 7.908531 10.345311 0.000000 7.142916 4.977466 4.430330 1.429331 1.349582 6.072478 3.799774 5.380597 5.773948 7.449684 8.374259 6.979994 2.448319 5.852951 8.162878 2.271436 0.000000 6.205663 3.760711 2.974839 2.513894 2.513342 4.721773 2.452208 4.450733 4.327218 6.120024 6.971500 5.524545 1.344386 5.044461 6.712094 3.659202 1.455782 0.000000 8.480042 6.751783 6.578338 2.267775 1.406574 7.992664 5.779988 6.783153 7.876419 9.311967 10.355742 9.135176 4.333068 7.088510 10.269236 1.439570 2.204503 3.630256 0.000000 5.174201 5.064327 5.680649 10.923444 10.382604 3.772359 6.027506 5.644047 4.294180 2.502721 1.494228 3.796437 7.441819 6.038270 2.510878 12.086436 9.825496 8.438670 11.763807 0.000000 10.616895 8.638600 7.891936 2.568421 3.661737 9.715722 7.439209 8.941739 9.285581 11.102836 11.976447 10.364148 6.110103 9.282591 11.635146 1.405990 3.662261 5.006828 2.488570 13.445488 0.000000 11.223006 9.461391 8.969771 3.750969 4.187883 10.633370 8.371207 9.576962 10.339400 11.990909 12.953748 11.489860 6.969100 9.846502 12.718240 2.384541 4.581581 6.013311 2.801416 14.397858 1.388973 0.000000 9.279443 7.830446 7.887367 3.603184 2.559076 9.136308 6.991960 7.656608 9.142596 10.404043 11.518911 10.439383 5.536730 7.867165 11.526766 2.463472 3.591330 4.982788 1.410342 12.887874 2.881541 2.457918 0.000000 10.611176 9.097725 8.959558 4.144598 3.751861 10.367270 8.169542 8.999892 10.267739 11.667766 12.738015 11.515340 6.719095 9.207346 12.660902 2.771041 4.545650 5.995293 2.392814 14.134431 2.455802 1.429273 1.380653 0.000000 12.697559 10.938787 10.359103 5.059473 5.682226 12.090205 9.820591 11.071395 11.743030 13.456905 14.393108 12.852299 8.434929 11.325484 14.108064 3.770922 6.021468 7.429787 4.294526 15.846953 2.503559 1.494485 3.797106 2.510267 0.000000 2.557012 2.118531 4.379312 7.752997 6.348270 2.744212 3.434734 1.117944 4.073118 2.949409 4.319600 5.181446 4.084701 2.181655 5.255221 8.513063 6.366252 5.421092 7.729775 5.175354 9.911374 10.522967 8.553683 9.906883 12.015440 0.000000 3.369029 2.121619 4.063356 6.204111 4.612672 3.410456 2.785567 1.114879 4.352753 4.209541 5.551596 5.699176 2.784375 2.194081 6.169970 6.836426 4.786635 4.081081 5.974540 6.650210 8.221822 8.769285 6.766151 8.121305 10.259987 1.789426 0.000000 2.842048 2.913498 4.500240 9.158467 8.190661 2.173458 4.233256 3.030275 3.471724 1.086118 2.168629 3.965728 5.442476 3.499455 3.451214 10.149451 7.889652 6.654808 9.596912 2.745684 11.549544 12.342525 10.587929 11.899086 13.826960 2.472612 4.047979 0.000000 6.526966 4.433907 2.863609 7.727245 8.133399 3.451225 4.116619 5.860909 2.167264 3.968714 3.456203 1.089114 5.368372 6.519127 2.167170 9.092033 7.092311 5.663849 9.290186 4.677742 10.270230 11.471533 10.645061 11.631634 12.773446 6.162044 6.502289 5.054752 0.000000 4.683417 2.724115 3.440634 4.118242 2.694130 4.070812 2.181750 2.735529 4.369304 5.295908 6.455384 5.769475 1.097721 3.351413 6.646210 4.806678 2.696144 2.129684 4.099934 7.788319 6.208023 6.872081 5.112709 6.401034 8.364442 3.720799 2.110168 5.503626 6.281374 0.000000 1.994727 3.439250 5.477747 7.619453 5.880983 4.379528 4.328284 2.197838 5.514136 4.749016 6.075446 6.719058 4.417221 1.108232 6.931950 8.125411 6.225303 5.635100 7.144968 6.900006 9.465208 9.880098 7.741058 9.097994 11.343661 2.627000 2.448892 4.278331 7.610696 3.732420 0.000000 2.083087 2.666882 4.184159 6.586567 5.260872 3.551121 3.198408 2.211626 4.356709 4.241673 5.427063 5.555292 3.406340 1.105077 5.980641 7.288172 5.280276 4.501261 6.557627 6.482498 8.636822 9.243861 7.393301 8.685086 10.703253 3.106238 2.700696 4.174134 6.322059 3.093149 1.808776 0.000000 6.429829 5.236777 4.676148 9.936164 9.968497 3.861686 5.581982 6.373231 3.388187 3.421777 2.169264 2.140660 7.016019 6.916503 1.088962 11.247010 9.106189 7.650535 11.244295 2.678201 12.503772 13.628795 12.526547 13.630874 14.992782 6.289990 7.254668 4.328815 2.502861 7.705589 7.965950 7.003871 0.000000 6.726949 4.133921 2.692093 2.702487 3.445816 4.813956 2.707243 5.094356 4.095699 6.215177 6.871171 5.099236 2.132171 5.709714 6.390971 4.050898 2.182627 1.097491 4.364335 8.363653 5.267349 6.432543 5.765246 6.633035 7.761817 6.017071 4.890209 6.900384 5.041869 3.111876 6.427559 5.125761 7.237515 0.000000 8.929388 6.555160 5.288655 1.002286 3.258834 7.381015 5.180786 7.258971 6.690020 8.787437 9.471196 7.621173 4.157201 7.752609 8.947836 2.154280 2.184773 2.822939 3.242992 10.963886 2.951125 4.284776 4.530756 4.914876 5.428266 8.226137 6.792922 9.413940 7.414731 4.732409 8.251329 7.079823 9.741713 2.600485 0.000000 5.573275 5.732768 6.171351 11.429582 10.977306 4.421640 6.614495 6.353793 4.787719 3.247193 2.153745 4.121760 8.035527 6.547349 2.805907 12.619096 10.375351 8.975108 12.344877 1.099751 13.961801 14.943187 13.490263 14.718533 16.379178 5.987024 7.406720 3.533705 4.881769 8.430051 7.429247 6.877621 2.695728 8.836424 11.425860 0.000000 6.127477 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0.19768 0.51082 0.25773 0.51040 0.25585 0.51398 0.25758 0.52018 0.23148 0.51566 0.23332 0.51904 0.24642 0.51060 0.25694 0.51439 0.26121 0.51062 0.25698 0.48841 0.14894 -0.9353 1.4342 0.0010 1.7122 -116.1230 -141.1117 -151.2671 -5.2852 4.1396 -7.7183 20.0443 -4.9444 -15.0998 -5.2852 4.1396 -7.7183 -52.3265 71.4217 -30.4059 -64.5731 71.4358 -9.1623 8.0409 2.0614 1.8782 -7.3529 -16610.8962 -2013.2879 -318.7103 388.1848 24.5124 371.0634 -90.7585 -4.4705 18.5711 -3430.3195 -3378.7054 -404.7446 -138.4999 61.4312 57.0412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2401999999998 AuxInfo=1/0/N:25,20,24,15,23,12,18,13,8,14,21,10,22,11,19,9,16,6,17,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:45ONN2NN2C3C3CC3C3C3C3C3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s2;s3s6;s6;s10;s9;s7;s1s8;s11s12;s4;s4s5;s13s17;s5s16;s11;s16;s21;s19;s22s23;s22;s8;s8;s10;s12;s13;s14;s14;s15;s18;s4;s20;s20;s20;s21;s23;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067143 0.000000 4.940780 2.302199 0.000000 8.335566 6.256394 5.317153 0.000000 7.027046 5.369656 5.337948 2.288210 0.000000 3.380294 1.404915 2.334613 7.231380 6.627949 0.000000 4.163432 1.420565 1.359181 4.975132 4.449608 2.269293 0.000000 2.500424 1.471442 3.722790 6.784054 5.414082 2.559345 2.593318 0.000000 4.549381 2.260756 1.401094 6.711467 6.577233 1.439033 2.196789 3.695556 0.000000 3.398573 2.575718 3.675109 8.637822 7.937029 1.412792 3.665951 3.214845 2.500819 0.000000 4.573966 3.785800 4.226762 9.475280 9.033567 2.418434 4.615576 4.607381 2.843567 1.413550 0.000000 5.492147 3.602143 2.554720 7.779694 7.883039 2.464558 3.590158 4.970053 1.416495 2.893150 2.489515 0.000000 4.825057 2.517723 2.493949 3.763913 3.002815 3.657905 1.447081 3.099520 3.606989 5.014053 6.044243 4.962398 0.000000 1.465858 2.512876 4.535952 7.217116 5.715407 3.412193 3.447366 1.544289 4.513062 3.882066 5.222577 5.718480 3.764054 0.000000 5.477100 4.160318 3.772965 9.078860 8.989505 2.784679 4.564207 5.307069 2.421060 2.465533 1.434983 1.405678 6.001888 5.984882 0.000000 9.115778 7.259300 6.589092 1.397810 2.339495 8.352970 6.084217 7.569783 7.965116 9.738913 10.667848 9.095450 4.743954 7.899281 10.362046 0.000000 7.020142 4.994361 4.423683 1.411942 1.357815 6.083278 3.816220 5.407682 5.764799 7.466429 8.415350 6.970067 2.476682 5.849465 8.180771 2.272776 0.000000 6.082589 3.778351 2.977292 2.499550 2.506215 4.736355 2.475750 4.472732 4.326050 6.140046 7.017746 5.524294 1.373382 5.058387 6.738194 3.652922 1.446519 0.000000 8.363571 6.763654 6.564956 2.246256 1.404170 7.998883 5.786082 6.807535 7.861200 9.324671 10.392975 9.119564 4.348800 7.052774 10.281861 1.440923 2.197373 3.612770 0.000000 5.301944 5.112678 5.745516 10.977463 10.447347 3.825109 6.075568 5.685123 4.361996 2.548339 1.519145 3.862189 7.482590 6.171538 2.552005 12.150828 9.889285 8.507542 11.823054 0.000000 10.491316 8.660864 7.886763 2.573314 3.678075 9.729891 7.460957 8.977238 9.277527 11.123367 12.018652 10.351390 6.143570 9.279083 11.651614 1.410506 3.667284 5.004049 2.501293 13.511492 0.000000 11.137350 9.516417 8.996888 3.780101 4.230700 10.681339 8.422975 9.644618 10.364403 12.045551 13.031051 11.510982 7.031650 9.859224 12.769075 2.416896 4.617142 6.040199 2.844574 14.498412 1.413406 0.000000 9.179724 7.848718 7.880808 3.588295 2.557802 9.149916 7.002212 7.686963 9.134611 10.424276 11.564236 10.431671 5.555307 7.820981 11.547251 2.464798 3.590578 4.971248 1.416332 12.954489 2.893048 2.490238 0.000000 10.527933 9.139497 8.973104 4.149160 3.776203 10.403138 8.203984 9.054921 10.280198 11.710730 12.804787 11.526008 6.762962 9.191393 12.701155 2.783138 4.564666 6.004895 2.421011 14.223528 2.464572 1.434774 1.405963 0.000000 12.633200 11.015568 10.403572 5.109960 5.749537 12.158146 9.893208 11.163490 11.785488 13.532034 14.488765 12.888349 8.519389 11.364889 14.174823 3.823746 6.077488 7.476510 4.363045 15.966661 2.549005 1.519214 3.862720 2.551825 0.000000 2.695318 2.097173 4.356338 7.764227 6.389994 2.702159 3.405785 1.104378 4.030213 2.896234 4.288346 5.136118 4.075277 2.171066 5.211055 8.552498 6.396518 5.435297 7.773337 5.157842 9.956526 10.608191 8.612082 9.987989 12.125254 0.000000 3.439205 2.111276 4.051389 6.234122 4.674643 3.385230 2.770732 1.104388 4.320815 4.177808 5.542951 5.666825 2.795443 2.183152 6.145869 6.895580 4.837634 4.111210 6.037113 6.653543 8.286477 8.871377 6.840170 8.217389 10.386601 1.781413 0.000000 2.974025 2.936758 4.531863 9.185875 8.231394 2.197791 4.247846 3.048385 3.498512 1.095009 2.182847 3.988114 5.453946 3.572624 3.462350 10.192221 7.930254 6.695896 9.634787 2.765978 11.595796 12.422996 10.633240 11.968083 13.929603 2.445079 4.039968 0.000000 6.446042 4.441913 2.871309 7.716438 8.134267 3.460635 4.127590 5.872844 2.181744 3.987191 3.485724 1.094044 5.365020 6.611942 2.188356 9.082342 7.086662 5.670391 9.277950 4.740103 10.257906 11.492635 10.640491 11.643256 12.806869 6.127253 6.481745 5.082149 0.000000 4.593799 2.766211 3.455946 4.086903 2.667483 4.109150 2.203467 2.782403 4.386712 5.339862 6.525815 5.790605 1.095781 3.312789 6.693213 4.789428 2.680317 2.119048 4.071433 7.878656 6.195649 6.888266 5.088698 6.401596 8.404557 3.787545 2.202266 5.570429 6.307147 0.000000 2.047873 3.448406 5.553085 7.774720 6.027833 4.377544 4.384457 2.174176 5.549011 4.701635 6.066888 6.753715 4.501768 1.102954 6.946150 8.301607 6.386282 5.778361 7.302445 6.875248 9.652975 10.091460 7.894100 9.283881 11.585601 2.517343 2.474587 4.192816 7.671451 3.831074 0.000000 2.137624 2.762189 4.350346 6.449498 4.999358 3.786405 3.250946 2.189142 4.602226 4.517578 5.779303 5.858007 3.289499 1.109931 6.329966 7.100976 5.128635 4.440108 6.290942 6.857790 8.454632 9.039547 7.078777 8.413397 10.528427 3.093553 2.557872 4.416419 6.627323 2.844466 1.798336 0.000000 6.439148 5.255636 4.698993 9.943974 9.990830 3.881218 5.600157 6.395184 3.417632 3.445686 2.180267 2.165185 7.023793 7.038129 1.096795 11.260153 9.122426 7.675942 11.255868 2.725731 12.514942 13.675272 12.546847 13.669047 15.053113 6.256626 7.237445 4.351953 2.517433 7.755956 7.991381 7.378818 0.000000 6.566142 4.106626 2.647436 2.731061 3.458448 4.780286 2.690130 5.077606 4.047667 6.187452 6.867843 5.052551 2.127224 5.717762 6.370060 4.078551 2.195727 1.097201 4.374046 8.384714 5.299745 6.492637 5.780080 6.671632 7.840832 5.978421 4.874537 6.893800 5.005702 3.087669 6.549539 5.131424 7.215357 0.000000 8.759964 6.540664 5.251160 1.018480 3.259054 7.358027 5.172624 7.256289 6.648517 8.770087 9.475068 7.575322 4.161025 7.745183 8.929646 2.166047 2.166785 2.795043 3.240917 10.992320 2.972263 4.331573 4.537101 4.939665 5.493428 8.215613 6.805237 9.420122 7.372162 4.697532 8.401608 6.989868 9.718240 2.607805 0.000000 5.685733 5.789397 6.244325 11.498854 11.055839 4.480220 6.673387 6.413409 4.862457 3.297771 2.180230 4.193032 8.087674 6.709774 2.851018 12.697593 10.453120 9.058680 12.417744 1.106403 14.041804 15.057547 13.570270 14.821044 16.512272 5.982748 7.434082 3.557706 4.947936 8.526859 7.446467 7.312507 2.744680 8.875705 11.468975 0.000000 6.269729 5.754848 6.239361 11.482529 11.031426 4.459000 6.652273 6.365479 4.861207 3.270068 2.179207 4.215191 8.063698 7.027054 2.882853 12.678624 10.433259 9.040583 12.394298 1.106697 14.023899 15.036766 13.544390 14.796683 16.492327 5.767401 7.250658 3.517737 4.981490 8.496939 7.707541 7.738032 2.804507 8.864383 11.456341 1.778636 0.000000 4.907421 5.175012 6.220351 11.291271 10.540866 4.060621 6.320827 5.458425 4.901843 2.654999 2.183167 4.669530 7.656954 5.844050 3.479467 12.390399 10.117638 8.794367 11.937546 1.103436 13.777194 14.683842 12.989066 14.302919 16.176042 4.790371 6.436316 2.410210 5.634799 7.904171 6.403350 6.653311 3.800769 8.804322 11.401033 1.784536 1.784648 0.000000 11.148554 9.194208 8.165852 2.940769 4.535252 10.162456 7.913022 9.652685 9.566942 11.571679 12.368814 10.535098 6.691278 9.999165 11.880976 2.196342 4.249932 5.438787 3.499731 13.879385 1.095650 2.182723 3.988690 3.461872 2.766436 10.631770 9.021227 12.125824 10.327889 6.894578 10.454835 9.165534 12.681111 5.522007 2.963485 14.373701 14.358810 14.222980 0.000000 8.881482 7.803978 8.151170 4.427790 2.874921 9.162515 7.133804 7.438291 9.317586 10.360591 11.578128 10.668800 5.711976 7.490518 11.696038 3.461702 4.128811 5.381118 2.182163 12.908120 3.987058 3.485897 1.094010 2.188135 4.739733 8.312531 6.548559 10.456928 10.982535 5.053554 7.417163 6.811399 12.731873 6.307871 5.421608 13.550066 13.521387 12.849664 5.082699 0.000000 11.246239 10.013431 9.980505 5.244319 4.701874 11.312977 9.151434 9.816567 11.263236 12.588986 13.725892 12.535173 7.704683 9.891936 13.681287 3.879673 5.600395 7.028640 3.417280 15.119338 3.444873 2.179983 2.164942 1.096797 2.725306 10.721139 8.945300 12.785615 12.686886 7.252072 9.884485 9.133702 14.666493 7.736522 6.033554 15.730097 15.704201 15.148781 4.351539 2.516230 0.000000 13.213016 11.531167 11.004916 5.767980 6.244956 12.701613 10.449663 11.615257 12.374983 14.060946 15.046050 13.499387 9.062515 11.891995 14.768983 4.467748 6.663769 8.070161 4.862139 16.511685 3.284047 2.179687 4.204311 2.867005 1.106535 12.527607 10.769853 14.424758 13.443246 8.890762 12.054414 11.117042 15.660529 8.475953 6.187026 17.111508 16.997802 16.694240 3.537631 4.963983 2.775008 0.000000 13.070980 11.316827 10.484923 5.176230 6.225163 12.379850 10.112011 11.599036 11.882904 13.776382 14.650319 12.902157 8.799781 11.850071 14.230485 4.059869 6.323672 7.647157 4.903882 16.149497 2.656409 2.183754 4.671038 3.480045 1.103610 12.571675 10.871552 14.251182 12.727285 8.817761 12.159001 10.997912 15.056756 7.860461 5.355372 16.664672 16.647490 16.430781 2.410995 5.635624 3.801185 1.784365 0.000000 12.931265 11.536859 11.002906 5.769308 6.246206 12.703108 10.451872 11.624542 12.373348 14.062984 15.046382 13.495356 9.065641 11.687927 14.766341 4.468727 6.665313 8.071922 4.862918 16.512937 3.284993 2.179674 4.204126 2.866078 1.106488 12.612719 10.873011 14.427597 13.436576 8.895080 11.865936 10.804067 15.656462 8.476162 6.188739 17.021786 17.093507 16.692929 3.538997 4.963458 2.772822 1.778752 1.784615 0.000000 0.991448 2.781498 4.318021 8.115363 7.060674 2.816226 3.767561 2.729934 3.829767 2.892578 3.929985 4.674064 4.621610 2.024700 4.689551 9.011474 6.866765 5.801526 8.403481 4.776780 10.382579 11.136333 9.336769 10.647373 12.622219 3.019805 3.751814 2.756352 5.594068 4.617452 2.884613 2.408004 5.631167 6.134291 8.433568 5.072876 5.777997 4.564110 10.957347 9.151336 11.433106 13.249402 12.981036 12.946050 0.000000 0.6636651 0.0708372 0.0650056 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= 269 270 270 270 270 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 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= 18145 NPrTT= 93250 LenC2= 13607 LenP2D= 42162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.19D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 267 267 268 268 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1066.54005505999 -1066.68269726905 -0.142642209051 -1066.83304551370 -0.150348244655 -1066.02277407543 0.810271438266 -1066.88165829063 -0.858884215198 -1066.96102196739 -0.079363676757 -1066.96206025716 -0.001038289774 -1066.96211798133 -0.000057724163 -1066.96213315248 -0.000015171153 -1066.96214257234 -0.000009419861 -1066.96214828339 -0.000005711047 -1066.96214266499 0.000005618396 -1066.96215048017 -0.000007815180 -1066.96215066969 -0.000000189513 -1066.96215067230 -0.000000002611 -1066.96215067243 -0.000000000130 -1066.96215067241 0.000000000018 -1066.96215067 17 1.062346633538e+03 -6.342441893273e+03 2.283248366119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 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. -3.67964140e-01 5.64257110e-01 4.12700549e-04 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024485225 -0.007454821 -0.008954902 -0.000649634 0.005699620 0.000634899 0.001313959 0.007412257 -0.002421835 -0.002823616 -0.029484446 0.006650404 -0.000456924 -0.004178113 0.001124208 -0.008618341 0.002552759 -0.000619568 0.004172170 -0.007923751 0.003218739 -0.008901380 -0.001599121 0.007877985 -0.010606661 -0.007132705 0.001965624 -0.014522080 -0.007960607 0.001894689 0.009660824 0.008588969 -0.002259164 -0.017725851 0.007544221 -0.001958249 0.032361792 -0.015731578 0.004681858 -0.008709465 -0.009170234 0.005791006 0.012517825 -0.005531900 0.001525134 0.005278969 0.001867180 -0.000432244 -0.001547276 0.012235925 -0.002940153 -0.031135951 0.013562872 -0.004094243 0.010363565 0.009139922 -0.001863044 0.011243864 -0.003724379 0.001283500 0.015161541 0.004322784 -0.000740309 -0.009455804 -0.007166450 0.001509540 0.016627529 -0.007889915 0.002084186 -0.011834358 0.005254370 -0.001420678 -0.011108911 0.003404763 -0.000999282 -0.005172633 0.002035418 -0.006392433 0.005225984 0.002639978 -0.003126730 0.004006582 -0.005446024 0.001781820 -0.000479290 0.003365217 -0.000906539 -0.004608110 0.003117542 -0.001319793 -0.004214430 0.005034891 0.001848617 -0.007102617 0.002342202 0.002630519 0.004088876 0.002869182 -0.000758418 0.003632899 -0.001636952 0.000587150 0.003895139 0.013746568 -0.003109149 0.002778829 0.001545641 -0.003369684 0.002821760 0.002621992 0.002530149 -0.000967611 -0.003925016 0.000817912 -0.003896332 0.006837241 -0.001658595 0.000465575 -0.003462088 0.000815570 -0.004113237 -0.002863412 0.000598677 -0.002903722 -0.001280477 0.003330959 0.000942805 0.004173692 -0.000932898 -0.002787211 -0.002674190 -0.002481594 0.003295732 0.004320974 -0.002423643 0.032361792 0.007866117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.97133739543 -1066.97138711985 -0.000049724418 -1066.97138389700 0.000003222852 -1066.97138818538 -0.000004288387 -1066.97138825157 -0.000000066184 -1066.97138830221 -0.000000050643 -1066.97138830383 -0.000000001621 -1066.97138830407 -0.000000000236 -1066.97138830407 -0.000000000007 -1066.97138830411 -0.000000000035 -1066.97138830 10 1.061748612657e+03 -6.327566900421e+03 2.276159085255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274420 IEndB= 274420 NGot= 402653184 MDV= 402479795 LenX= 402479795 LenY= 402395254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767352 -14.061939 -14.055984 -13.988499 -13.987564 -9.973376 -9.971054 -9.958751 -9.956197 -9.948744 -9.946265 -9.928777 -9.928316 -9.921465 -9.920717 -9.919010 -9.918746 -9.910949 -9.909726 -9.905286 -9.905157 -9.901849 -9.901762 -9.894174 -9.892887 -0.943658 -0.937116 -0.931661 -0.822927 -0.808014 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0.252514 0.258382 0.259311 0.263806 0.268913 0.273017 0.274018 0.282139 0.287095 0.300281 0.301668 0.311694 0.314241 0.318733 0.324941 0.331174 0.333225 0.337811 0.342649 0.344779 0.353793 0.357086 0.363266 0.369378 0.372465 0.375773 0.380302 0.381775 0.383479 0.387963 0.391269 0.392625 0.396104 0.401732 0.407189 0.409915 0.411499 0.413413 0.427971 0.429558 0.434026 0.435544 0.443804 0.449654 0.453226 0.462677 0.468325 0.470900 0.481725 0.499954 0.501415 0.507216 0.512171 0.520018 0.536303 0.543414 0.557539 0.571812 0.586991 0.599195 0.604709 0.613647 0.620545 0.625039 0.630492 0.632789 0.639589 0.642814 0.667937 0.675066 0.676827 0.694588 0.707981 0.712573 0.719455 0.742664 0.758231 0.785921 0.793048 0.814645 0.817573 0.844084 0.857135 0.875523 0.881551 0.885193 0.893021 0.908754 0.925454 0.937900 0.940208 0.954117 0.957532 0.966527 0.972036 0.985404 1.010706 1.028196 1.042951 1.043130 1.058653 1.063929 1.065766 1.069078 1.076884 1.088545 1.094543 1.103273 1.110998 1.114701 1.116389 1.129942 1.154917 1.163726 1.180103 1.183768 1.192104 1.271943 1.281845 1.291588 1.312511 1.328683 1.342335 1.413611 1.428945 1.441141 1.455249 1.504565 1.554735 1.583638 1.626861 22.295029 22.367812 22.445432 22.467408 22.497641 22.544104 22.555573 22.579686 22.586507 22.597305 22.625655 22.633830 22.634698 22.649487 22.664029 22.699242 22.709751 22.755135 22.780269 22.785765 31.490528 31.521368 31.581764 31.595670 41.466966 29.119007 22.044701 22.044304 22.046541 22.046347 15.954963 15.954783 15.959889 15.957322 15.953666 15.952987 15.952923 15.952604 15.952928 15.954326 15.956936 15.956719 15.954535 15.954002 15.954616 15.954697 15.955375 15.955466 15.956009 15.955963 1.973592 1.790363 2.341485 1.981727 2.071253 1.526805 1.527977 1.562033 1.654463 1.622542 1.574348 1.652012 1.676583 1.534988 1.641198 1.640130 1.599881 1.531669 1.624485 1.497836 1.517377 1.622276 1.566979 1.244161 1.298749 1.428505 1.547093 1.569114 1.258645 1.296869 1.399939 1.352854 1.119008 1.301967 1.361968 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1.817531 1.800555 2.127308 2.349147 2.293978 2.477828 1.996386 1.733782 1.830158 2.091119 2.007248 2.194163 1.800362 1.578211 2.274965 2.142355 2.388072 1.857707 2.280709 2.246044 2.194125 2.442388 1.984504 2.269219 2.835909 2.835225 2.560453 2.425795 2.152441 2.673138 2.733324 2.514700 2.068294 2.341314 2.312010 2.191793 2.471469 2.284308 2.484116 2.417801 2.149971 2.150607 2.611920 2.991443 2.660653 2.647423 2.893242 2.767908 3.047302 3.008174 2.789358 2.770393 2.874813 2.884229 2.966479 2.813627 2.999600 3.001689 2.854531 2.826676 2.935418 2.827351 2.842217 2.733764 2.753978 2.529856 2.596041 2.780029 2.590585 2.815443 2.659287 2.738417 2.828445 2.743169 2.897160 2.922152 2.846464 2.718966 2.733230 2.609929 2.610101 2.749196 2.619488 2.754292 2.880914 2.855945 2.897903 2.930640 2.971813 3.806295 3.902193 4.166011 4.265073 4.738879 57.409418 57.411810 57.412509 57.408388 57.410883 57.413276 57.408379 57.407287 57.402144 57.391072 57.400343 57.391760 57.395724 57.384464 57.392910 57.396463 57.397116 57.394727 57.382328 57.383078 80.071342 80.069972 80.069129 80.068767 105.852495 1.061748612657D+03 PT3970S Sun Mar 4 04:35:02 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.428834 -0.247085 -0.066297 -0.487549 -0.064157 0.259159 0.215962 -0.424816 -0.038405 -0.612573 0.507107 -0.333656 -0.294380 -0.318123 -0.355777 0.278466 0.225270 -0.358986 -0.017409 -0.837393 -0.591043 0.521469 -0.339410 -0.355766 -0.833751 0.246771 0.219145 0.281316 0.252674 0.264557 0.224083 0.217833 0.236634 0.270529 0.304987 0.231445 0.233748 0.228446 0.248346 0.251021 0.234538 0.232458 0.224405 0.232397 0.362645 0.00000 -9.97338 -9.97105 -9.95875 -9.95620 -9.94874 -9.94626 -9.92878 -9.92832 -9.92146 -9.92072 -9.91901 -9.91875 -9.91095 -9.90973 -9.90529 -9.90516 -9.90185 -9.90176 -9.89417 -9.89289 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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AuxInfo=1/0/N:25,20,24,15,23,12,18,13,8,14,21,10,22,11,19,9,16,6,17,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:45ONN2NN2C3C3CC3C3C3C3C3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s2;s3s6;s6;s10;s9;s7;s1s8;s11s12;s4;s4s5;s13s17;s5s16;s11;s16;s21;s19;s22s23;s22;s8;s8;s10;s12;s13;s14;s14;s15;s18;s4;s20;s20;s20;s21;s23;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266283 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H20N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2401999999998 0 1 AuxInfo=1/0/N:25,20,24,15,23,12,18,13,8,14,21,10,22,11,19,9,16,6,17,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:45ONN2NN2C3C3CC3C3C3C3C3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s2;s3s6;s6;s10;s9;s7;s1s8;s11s12;s4;s4s5;s13s17;s5s16;s11;s16;s21;s19;s22s23;s22;s8;s8;s10;s12;s13;s14;s14;s15;s18;s4;s20;s20;s20;s21;s23;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2451.inp" -scrdir="/scratch/" chk=000266283-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 000266283 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000039 0.062392 0.014743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.042001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.6878077143 290 680 290 88 88 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 0 312.2401999999998 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10.013431 9.980505 5.244319 4.701874 11.312977 9.151434 9.816567 11.263236 12.588986 13.725892 12.535174 7.704683 9.891937 13.681287 3.879673 5.600396 7.028640 3.417280 15.119338 3.444873 2.179983 2.164942 1.096797 2.725306 10.721139 8.945300 12.785616 12.686886 7.252072 9.884485 9.133703 14.666493 7.736523 6.033554 15.730097 15.704201 15.148781 4.351539 2.516230 0.000000 13.213015 11.531167 11.004916 5.767980 6.244956 12.701613 10.449663 11.615257 12.374983 14.060946 15.046050 13.499387 9.062515 11.891995 14.768983 4.467748 6.663769 8.070161 4.862138 16.511685 3.284047 2.179686 4.204311 2.867004 1.106535 12.527607 10.769853 14.424758 13.443247 8.890762 12.054413 11.117042 15.660529 8.475953 6.187026 17.111508 16.997802 16.694240 3.537631 4.963983 2.775008 0.000000 13.070979 11.316826 10.484923 5.176230 6.225163 12.379850 10.112011 11.599036 11.882903 13.776382 14.650319 12.902157 8.799780 11.850071 14.230485 4.059869 6.323672 7.647156 4.903882 16.149496 2.656409 2.183753 4.671038 3.480045 1.103611 12.571675 10.871552 14.251182 12.727285 8.817761 12.159001 10.997912 15.056756 7.860461 5.355371 16.664672 16.647490 16.430780 2.410994 5.635624 3.801185 1.784365 0.000000 12.931264 11.536858 11.002906 5.769308 6.246207 12.703108 10.451872 11.624542 12.373347 14.062984 15.046382 13.495356 9.065640 11.687927 14.766341 4.468726 6.665313 8.071921 4.862917 16.512936 3.284993 2.179673 4.204126 2.866077 1.106487 12.612719 10.873011 14.427597 13.436576 8.895080 11.865935 10.804068 15.656462 8.476162 6.188739 17.021786 17.093507 16.692928 3.538996 4.963458 2.772822 1.778751 1.784615 0.000000 0.991448 2.781498 4.318021 8.115362 7.060673 2.816226 3.767560 2.729934 3.829767 2.892578 3.929985 4.674064 4.621610 2.024700 4.689551 9.011474 6.866764 5.801526 8.403481 4.776780 10.382579 11.136333 9.336769 10.647372 12.622219 3.019805 3.751814 2.756352 5.594068 4.617452 2.884613 2.408003 5.631167 6.134290 8.433568 5.072876 5.777997 4.564110 10.957347 9.151336 11.433106 13.249402 12.981035 12.946049 0.000000 C20H20N4O 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 0 312.2401999999998 AuxInfo=1/0/N:25,20,24,15,23,12,18,13,8,14,21,10,22,11,19,9,16,6,17,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:45ONN2NN2C3C3CC3C3C3C3C3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2s3;s2;s3s6;s6;s10;s9;s7;s1s8;s11s12;s4;s4s5;s13s17;s5s16;s11;s16;s21;s19;s22s23;s22;s8;s8;s10;s12;s13;s14;s14;s15;s18;s4;s20;s20;s20;s21;s23;s24;s25;s25;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6636651 0.0708372 0.0650056 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= 18145 NPrTT= 93250 LenC2= 13607 LenP2D= 42162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.19D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 267 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1066.57234809400 -1066.70643347302 -0.134085379023 -1066.84244625372 -0.136012780695 -1066.08930794947 0.753138304253 -1066.89849143703 -0.809183487561 -1066.97016311245 -0.071671675425 -1066.97125073416 -0.001087621704 -1066.97130639804 -0.000055663882 -1066.97132183065 -0.000015432608 -1066.97139654427 -0.000074713622 -1066.97140308126 -0.000006536995 -1066.97139833415 0.000004747118 -1066.97140402136 -0.000005687215 -1066.97140417572 -0.000000154361 -1066.97140417763 -0.000000001908 -1066.97140417778 -0.000000000146 -1066.97140417782 -0.000000000045 -1066.97140418 17 1.061748585425e+03 -6.327566794075e+03 2.276158996758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 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= 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 2.83D+03 4.83D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.58D+02 2.78D+00. 135 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.55D+00 9.95D-02. 135 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 5.88D-04 2.31D-03. 100 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.14D-07 4.14D-05. 16 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.60D-11 2.63D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.14D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 658 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 686.422 -31.233 238.375 -3.646 -21.469 121.115 1234.768 -74.275 512.442 -5.234 -69.575 198.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6068.400S Sun Mar 4 05:00:29 2018 -18.76735 -14.06194 -14.05598 -13.98850 -13.98757 -9.97338 -9.97106 -9.95875 -9.95619 -9.94874 -9.94627 -9.92878 -9.92832 -9.92147 -9.92072 -9.91901 -9.91875 -9.91095 -9.90973 -9.90529 -9.90516 -9.90185 -9.90176 -9.89417 -9.89289 -0.94366 -0.93712 -0.93166 -0.82293 -0.80801 -0.77757 -0.77440 -0.73822 -0.70625 -0.69905 -0.68564 -0.67776 -0.66882 -0.63812 -0.61192 -0.60082 -0.59047 -0.57342 -0.55963 -0.53819 -0.53237 -0.52309 -0.50075 -0.48649 -0.47448 -0.47121 -0.45468 -0.45300 -0.42730 -0.42521 -0.42062 -0.40769 -0.39980 -0.39541 -0.39320 -0.38897 -0.38346 -0.38074 -0.37826 -0.37179 -0.37043 -0.36628 -0.35928 -0.34385 -0.34016 -0.33378 -0.32156 -0.32017 -0.31271 -0.31003 -0.30905 -0.29862 -0.28616 -0.27812 -0.27088 -0.25301 -0.23265 -0.22156 -0.21999 -0.21448 -0.20492 -0.19990 -0.17849 -0.09822 -0.03938 -0.02638 -0.01955 -0.01693 0.01981 0.03894 0.04836 0.06038 0.07673 0.08965 0.09127 0.09471 0.09724 0.10007 0.10249 0.10831 0.11040 0.11119 0.11810 0.12622 0.12951 0.13937 0.14218 0.14593 0.14934 0.15036 0.15316 0.15937 0.16428 0.17162 0.17812 0.17969 0.18139 0.18150 0.18877 0.19062 0.20074 0.20639 0.20959 0.21917 0.22487 0.23682 0.24109 0.24622 0.24783 0.25251 0.25838 0.25931 0.26380 0.26891 0.27302 0.27403 0.28214 0.28710 0.30027 0.30168 0.31170 0.31424 0.31873 0.32494 0.33117 0.33322 0.33782 0.34265 0.34478 0.35379 0.35709 0.36327 0.36938 0.37246 0.37577 0.38030 0.38178 0.38348 0.38796 0.39127 0.39265 0.39611 0.40173 0.40719 0.40992 0.41151 0.41341 0.42797 0.42957 0.43403 0.43554 0.44380 0.44965 0.45322 0.46267 0.46832 0.47090 0.48173 0.49995 0.50141 0.50721 0.51217 0.52002 0.53630 0.54341 0.55754 0.57181 0.58699 0.59920 0.60471 0.61365 0.62054 0.62504 0.63049 0.63279 0.63959 0.64282 0.66793 0.67506 0.67682 0.69459 0.70798 0.71257 0.71945 0.74265 0.75822 0.78591 0.79305 0.81464 0.81757 0.84409 0.85714 0.87552 0.88155 0.88519 0.89302 0.90876 0.92546 0.93791 0.94021 0.95412 0.95753 0.96653 0.97204 0.98540 1.01071 1.02820 1.04295 1.04313 1.05866 1.06394 1.06577 1.06908 1.07689 1.08854 1.09454 1.10328 1.11100 1.11470 1.11639 1.12995 1.15493 1.16373 1.18009 1.18377 1.19211 1.27194 1.28184 1.29159 1.31251 1.32868 1.34233 1.41361 1.42895 1.44115 1.45525 1.50456 1.55474 1.58364 1.62686 22.29503 22.36781 22.44543 22.46741 22.49764 22.54410 22.55557 22.57969 22.58651 22.59730 22.62565 22.63383 22.63470 22.64949 22.66403 22.69924 22.70975 22.75513 22.78027 22.78576 31.49053 31.52137 31.58176 31.59567 41.46697 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 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.436086 -0.242120 -0.072853 -0.479777 -0.069118 0.248812 0.225117 -0.422821 -0.029631 -0.575965 0.485309 -0.334717 -0.310952 -0.307444 -0.356786 0.285352 0.232226 -0.371534 -0.015359 -0.822497 -0.566028 0.492731 -0.342098 -0.355019 -0.819842 0.244560 0.227556 0.266683 0.248247 0.270507 0.226515 0.213861 0.230055 0.273249 0.310925 0.230083 0.231723 0.226636 0.239921 0.247029 0.228429 0.231538 0.222169 0.231518 0.359894 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 O N N N N C C C C C C C C C C C C C C C C C C C C -0.076192 -0.242120 -0.072853 -0.168852 -0.069118 0.248812 0.225117 0.049295 -0.029631 -0.309282 0.485309 -0.086470 -0.040445 0.132932 -0.126731 0.285352 0.232226 -0.098286 -0.015359 -0.134055 -0.326107 0.492731 -0.095068 -0.126590 -0.134617 0.00000 -4.55092888e-01 -4.92990921e-01 -1.50734575e-01 6.86421741e+02 -3.12326688e+01 2.38374610e+02 -3.64564376e+00 -2.14691366e+01 1.21114863e+02 -8.8441 -0.0007 0.0006 0.0012 0.7221 3.3072 23.0929 24.7586 29.6415 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 23.0337 24.6348 29.6108 48.3045 51.9592 56.7222 64.8350 71.4357 111.1652 120.7081 140.1774 170.4779 177.4871 202.5943 207.0956 224.6958 255.1625 295.2375 303.6999 333.2261 355.2812 358.9057 367.3734 388.5762 395.5445 441.1829 442.7419 449.2714 452.6635 481.0599 526.5581 572.7408 575.0687 593.8167 603.1244 606.6621 609.7529 647.3918 670.5519 707.2523 715.9585 747.5476 764.3042 764.7296 768.6468 797.5966 820.4196 821.1460 843.3512 856.4760 865.2847 870.4759 884.2211 890.0521 927.0456 935.9881 959.0893 959.5503 962.5080 967.9234 989.3417 1003.3711 1004.0105 1018.0456 1044.7133 1044.7493 1069.8009 1095.8245 1129.6626 1131.7445 1158.0423 1159.4465 1173.2786 1187.6586 1206.6679 1228.6655 1251.7145 1260.6262 1273.1886 1283.7543 1296.5829 1302.5729 1317.3737 1332.5909 1338.4064 1349.5363 1370.3542 1375.8496 1383.0363 1386.6607 1398.4289 1398.9796 1433.5732 1446.2875 1461.9678 1464.2764 1468.1749 1468.5070 1469.4831 1471.8570 1476.2289 1492.0704 1500.2777 1529.5722 1579.0830 1584.1237 1627.8846 1638.3941 1642.3963 2974.4069 2974.5298 2974.6379 3019.4079 3050.9976 3051.4583 3078.1917 3082.3165 3082.3304 3084.0597 3126.5342 3126.5740 3127.3186 3136.1672 3142.6482 3143.3551 3165.5139 3166.0957 3553.5310 3595.2096 4.8334 4.0136 5.2146 4.0021 1.2493 1.1451 2.6723 5.1934 2.9657 5.4384 4.0812 4.6484 4.4974 2.9668 3.7922 4.5046 2.9994 3.1532 3.7084 3.0843 2.3801 3.4558 1.5397 4.1519 3.1881 4.2705 3.3006 3.1915 4.8049 3.1106 4.4505 3.3705 5.8529 1.4767 4.2301 4.1313 2.0957 4.1797 5.6055 6.3834 9.6783 5.6988 4.0957 5.0001 3.6039 4.8567 1.4477 1.4584 3.2662 4.7141 1.4696 1.3680 2.0444 3.4012 2.7507 2.7935 1.3309 1.3334 1.9854 1.1070 5.9010 1.6235 1.5209 3.0831 1.5373 1.5403 2.2684 2.8869 1.4397 1.3996 1.6096 1.7322 1.7184 1.7813 1.9317 2.2320 3.0245 1.9374 2.1338 2.1311 1.6301 1.8210 1.8696 2.7078 1.5001 1.4742 3.2649 1.2263 3.3625 3.9170 1.2519 1.2400 4.0297 3.8638 1.1036 1.4222 1.2590 1.0460 1.0915 1.3271 2.6887 2.5311 2.8657 4.4066 6.8449 7.3669 7.2459 7.2604 6.1870 1.0383 1.0419 1.0614 1.0600 1.0975 1.0976 1.1005 1.0993 1.1005 1.0986 1.0890 1.0890 1.0929 1.0924 1.0896 1.0909 1.0958 1.0958 1.0663 1.0813 0.0015 0.0014 0.0027 0.0055 0.0020 0.0022 0.0066 0.0156 0.0216 0.0467 0.0472 0.0796 0.0835 0.0717 0.0958 0.1340 0.1151 0.1619 0.2015 0.2018 0.1770 0.2623 0.1224 0.3694 0.2939 0.4897 0.3812 0.3795 0.5801 0.4241 0.7270 0.6514 1.1404 0.3068 0.9066 0.8958 0.4591 1.0321 1.4850 1.8813 2.9230 1.8763 1.4096 1.7228 1.2545 1.8204 0.5741 0.5794 1.3687 2.0374 0.6483 0.6107 0.9418 1.5875 1.3928 1.4419 0.7213 0.7233 1.0837 0.6111 3.4031 0.9630 0.9033 1.8827 0.9885 0.9906 1.5296 2.0425 1.0825 1.0562 1.2718 1.3720 1.3937 1.4804 1.6571 1.9852 2.7920 1.8140 2.0379 2.0693 1.6146 1.8204 1.9117 2.8331 1.5833 1.5819 3.6124 1.3677 3.7895 4.4376 1.4425 1.4299 4.8793 4.7619 1.3898 1.7966 1.5989 1.3291 1.3887 1.6939 3.4522 3.3199 3.8003 6.0743 10.0561 10.8922 11.3133 11.4827 9.8331 5.4120 5.4313 5.5335 5.6939 6.0192 6.0214 6.1437 6.1533 6.1603 6.1563 6.2720 6.2719 6.2976 6.3305 6.3402 6.3504 6.4694 6.4718 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