Gaussian 09 GINC-KIMIK2023 CBGUSER 000100681 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.2023999999997 0 1 AuxInfo=1/0/N:10,9,12,18,19,21,22,25,26,13,14,11,17,23,24,15,16,20,8,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1O1NNCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s9;s10;;s13;s2s7s13;s3s7s14;s8;s11;s11;s1s4s12;s17s18;s17s19;s5s8;s6s8;s23;s24s25;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31599.inp" -scrdir="/scratch/" chk=000100681.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100681 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 14 14 17 17 18 18 19 19 21 22 23 24 25 25 26 7 20 15 16 20 23 24 15 16 17 23 24 10 11 27 28 12 29 30 18 19 20 31 32 14 15 33 34 16 35 36 21 22 21 37 22 38 39 40 25 26 26 41 42 1.4121 1.3646 1.2212 1.2212 1.2246 1.2201 1.2202 1.3586 1.3586 1.4323 1.3805 1.3804 1.5356 1.5071 1.0976 1.0984 1.5301 1.0974 1.0976 1.3871 1.3872 1.5118 1.0953 1.0962 1.5302 1.5048 1.0938 1.0939 1.5049 1.094 1.0939 1.3949 1.3948 1.395 1.0864 1.3949 1.0863 1.0856 1.0856 1.4702 1.4702 1.3292 1.0771 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 15 17 17 23 10 10 10 11 11 27 9 9 9 12 12 29 9 9 18 10 10 10 20 20 31 14 14 14 15 15 33 13 13 13 16 16 35 2 2 7 3 3 7 8 8 21 11 11 21 11 11 22 1 1 4 17 17 18 17 17 19 5 5 8 6 6 8 23 23 26 24 24 25 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 15 16 16 23 24 24 11 27 28 27 28 28 12 29 30 29 30 30 18 19 19 20 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 7 13 13 7 14 14 21 22 22 21 37 37 22 38 38 4 12 12 18 39 39 19 40 40 8 25 25 8 26 26 26 41 41 25 42 42 111.3944 121.6059 121.6207 116.6818 125.1937 125.2012 109.6051 114.5924 109.9196 109.2615 108.8464 108.7649 105.0139 113.9562 109.3161 109.0661 109.8362 108.1207 106.2522 119.4519 119.432 121.1161 112.9231 109.9601 108.9566 107.5502 109.237 108.0979 105.07 111.2983 111.269 109.8043 109.8124 109.5027 105.0752 111.2693 111.3064 109.8158 109.8008 109.49 128.6168 124.8982 106.4824 128.621 124.8999 106.4765 119.9892 120.016 119.9948 119.4403 121.0682 119.4895 119.4402 121.0966 119.4629 126.1221 109.6228 124.2448 120.0016 121.9757 117.9998 120.0071 121.9655 118.0062 131.7703 121.3771 106.8204 131.7691 121.3754 106.8236 108.3741 124.4796 127.1429 108.3709 124.4867 127.1391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 7 7 1 1 16 16 1 1 15 15 23 23 24 24 17 17 24 24 17 17 23 23 11 11 11 27 27 27 28 28 28 10 10 27 27 28 28 9 9 9 29 29 29 30 30 30 9 9 19 19 9 9 18 18 10 10 31 31 32 32 15 15 15 33 33 33 34 34 34 14 14 33 33 34 34 13 13 35 35 36 36 8 8 22 22 8 8 21 21 11 11 37 37 11 11 38 38 5 5 8 8 6 6 8 8 23 23 41 41 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 7 7 20 20 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 15 16 4 12 2 13 2 13 3 14 3 14 21 22 21 22 5 25 5 25 6 26 6 26 12 29 30 12 29 30 12 29 30 18 19 18 19 18 19 20 31 32 20 31 32 20 31 32 21 37 21 37 22 38 22 38 1 4 1 4 1 4 16 35 36 16 35 36 16 35 36 2 7 2 7 2 7 3 7 3 7 3 7 18 39 18 39 19 40 19 40 17 39 17 39 17 40 17 40 26 41 26 41 25 42 25 42 24 42 24 42 89.9976 -93.5994 1.1353 179.9998 0.8549 -178.5769 -175.7173 4.8509 -0.8539 178.5741 175.7177 -4.8542 149.9859 -30.0214 -29.9875 150.0053 -2.3222 179.7797 177.6547 -0.2434 -2.3268 179.7619 177.6963 -0.2149 -174.5706 62.1169 -53.663 62.4924 -60.8202 -176.6001 -52.2481 -175.5606 68.6595 -90.0061 90.0078 33.5074 -146.4788 147.4024 -32.5838 -65.3039 174.5699 56.2631 57.7257 -62.4005 179.2927 173.2628 53.1366 -65.1702 -179.998 0.5227 -0.0121 -179.4913 -179.9986 0.2312 0.0155 -179.7547 150.5346 -30.575 -87.9671 90.9234 29.126 -151.9835 -0.0054 -118.7949 118.7855 -118.7932 122.4173 -0.0023 118.7768 -0.0126 -122.4323 177.9104 -2.631 -62.3031 117.1555 58.1543 -122.387 -177.9049 2.64 -58.1438 122.401 62.2979 -117.1572 179.999 -1.7799 0.0062 178.2274 -179.9956 -1.7038 -0.0028 178.2889 0.0011 -178.2899 179.4887 1.1976 -0.0079 -178.3665 179.7661 1.4076 -177.5048 1.8641 0.6591 -179.972 -177.5336 1.8458 0.6418 -179.9788 -0.7846 179.8571 179.868 0.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 12952 LenP2D= 40396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00300 0.00369 0.00549 0.00632 0.00702 0.01154 0.01303 0.01491 0.01556 0.01589 0.01626 0.01779 0.01883 0.01916 0.02084 0.02135 0.02150 0.02157 0.02162 0.02202 0.02214 0.02231 0.02239 0.02383 0.02496 0.03422 0.03500 0.03568 0.03921 0.04148 0.04208 0.04314 0.04758 0.04811 0.05271 0.05394 0.05440 0.05652 0.08307 0.08785 0.08836 0.09068 0.09133 0.09416 0.11326 0.12254 0.12739 0.13036 0.15345 0.15968 0.15996 0.15999 0.16000 0.16001 0.19659 0.21651 0.21999 0.22003 0.22079 0.22613 0.22726 0.22732 0.23601 0.24156 0.24328 0.24890 0.24940 0.24998 0.25000 0.25010 0.25025 0.25096 0.25260 0.25383 0.27875 0.28452 0.29530 0.29559 0.30414 0.30596 0.31406 0.31737 0.33508 0.33714 0.33905 0.33958 0.34008 0.34079 0.34208 0.34325 0.34366 0.34393 0.34420 0.34551 0.35189 0.35239 0.35328 0.35436 0.36306 0.36348 0.38102 0.41419 0.42220 0.42321 0.43066 0.45304 0.46442 0.46826 0.47599 0.47744 0.48856 0.49526 0.51982 0.59079 0.90079 0.94443 0.94782 0.95335 0.96677 RFO step: Lambda=-4.83005305D-08. 1 2 0.00100278 0.00000051 0.00000036 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.68988 2.76896 2.35448 2.35458 2.33313 2.36942 2.36887 2.68764 2.68741 2.72184 2.71118 2.71213 2.93775 2.87317 2.09093 2.09249 2.91961 2.08929 2.09005 2.68011 2.67866 2.85704 2.09515 2.08759 2.93554 2.89608 2.08439 2.08490 2.89587 2.08498 2.08422 2.67697 2.67577 2.66296 2.07226 2.66431 2.07259 2.06449 2.06446 2.84497 2.84501 2.56723 2.05968 2.05968 1.96213 2.12405 2.12563 2.03246 2.18850 2.18961 1.90508 1.95059 1.90008 1.90165 1.91757 1.92258 1.86940 1.97126 1.90790 1.90963 1.90972 1.89481 1.86765 2.10710 2.11601 2.05958 1.96151 1.92408 1.95327 1.86236 1.90024 1.85725 1.85683 1.96950 1.97285 1.89181 1.89939 1.87135 1.85673 1.97175 1.97040 1.89827 1.89270 1.87187 2.18853 2.25618 1.83848 2.18863 2.25598 1.83857 2.09566 2.09465 2.09288 2.11903 2.08406 2.08009 2.11958 2.08602 2.07751 2.13141 1.88214 2.26956 2.08788 2.09771 2.09741 2.08733 2.09767 2.09813 2.20760 2.21797 1.85760 2.20781 2.21797 1.85739 1.90240 2.11849 2.26229 1.90231 2.11834 2.26253 1.53858 -1.55224 -0.03005 3.09978 -0.00591 3.13520 3.08749 -0.05459 0.00888 -3.13161 -3.08447 0.05822 2.51430 -0.63096 -0.62717 2.51076 -0.00544 3.14126 3.13605 -0.00044 -0.00414 -3.14154 3.13755 0.00015 3.13453 1.00402 -1.03596 1.01321 -1.11729 3.12591 -1.01997 3.13271 1.09273 -1.47349 1.63342 0.63769 -2.53859 2.69309 -0.48319 -1.18982 3.01822 0.95478 0.93967 -1.13548 3.08427 2.97228 0.89714 -1.16630 3.10045 -0.04319 -0.00755 3.13199 -3.11194 0.04263 -0.00412 -3.13273 2.70572 -0.44888 -1.46649 1.66209 0.53158 -2.62303 0.00567 -2.07581 2.07954 -2.06666 2.13504 0.00721 2.08923 0.00775 -2.12008 -3.11575 0.02636 -0.99313 2.14898 1.03660 -2.10447 3.10721 -0.03554 -1.04715 2.09329 0.98308 -2.15967 3.13502 0.01406 -0.00292 -3.12387 3.13681 0.00656 -0.00844 -3.13869 0.01107 3.13203 -3.12847 -0.00752 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0.00008 -0.00005 -0.00010 -0.00064 0.00010 0.00014 -0.00047 0.00000 0.00004 0.00052 -0.00001 0.00008 -0.00052 -0.00043 0.00024 0.00023 0.00036 0.00034 0.00028 -0.00016 0.00018 -0.00026 -0.00006 0.00002 0.00004 0.00011 0.00026 0.00022 0.00029 0.00027 0.00022 0.00029 0.00028 0.00023 0.00030 0.00110 0.00120 0.00113 0.00122 0.00107 0.00116 0.00016 0.00010 0.00011 0.00019 0.00014 0.00015 0.00015 0.00010 0.00011 0.00009 0.00001 0.00000 -0.00008 -0.00012 -0.00017 -0.00003 -0.00008 0.00136 0.00141 0.00142 0.00146 0.00139 0.00143 0.00013 0.00012 0.00008 0.00009 0.00008 0.00004 0.00007 0.00006 0.00002 0.00013 -0.00037 0.00014 -0.00036 0.00018 -0.00031 0.00024 0.00015 0.00024 0.00015 0.00028 0.00019 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00006 0.00003 0.00001 0.00011 0.00009 0.00004 0.00008 0.00009 0.00013 -0.00012 -0.00022 0.00032 0.00022 0.00016 0.00004 0.00009 -0.00003 -0.00025 -0.00011 -0.00014 0.00000 -0.00014 0.00004 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00010 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00010 -0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00004 -0.00007 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00004 -0.00088 0.00035 0.00036 -0.00071 -0.00010 0.00009 0.00070 0.00038 0.00014 -0.00041 -0.00066 0.00034 0.00038 0.00047 0.00051 0.00050 -0.00032 0.00039 -0.00043 0.00004 0.00005 0.00015 0.00016 0.00016 0.00013 0.00018 0.00016 0.00012 0.00018 0.00019 0.00015 0.00020 0.00067 0.00069 0.00068 0.00070 0.00065 0.00067 0.00008 0.00003 0.00001 0.00009 0.00004 0.00002 0.00008 0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00006 0.00000 -0.00004 0.00074 0.00075 0.00078 0.00079 0.00081 0.00082 0.00006 0.00009 0.00009 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00022 -0.00043 0.00028 -0.00036 0.00029 -0.00035 0.00006 0.00032 0.00004 0.00030 0.00004 0.00030 0.00004 0.00002 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 -0.00005 0.00002 0.00005 0.00005 0.00007 0.00002 0.00005 0.00006 0.00009 -0.00026 -0.00048 0.00056 0.00034 0.00021 -0.00004 0.00020 -0.00005 -0.00046 -0.00019 -0.00022 0.00006 2.68975 2.76900 2.35447 2.35455 2.33309 2.36938 2.36883 2.68760 2.68735 2.72183 2.71114 2.71208 2.93775 2.87317 2.09094 2.09250 2.91960 2.08930 2.09006 2.68009 2.67864 2.85706 2.09513 2.08759 2.93557 2.89603 2.08438 2.08490 2.89587 2.08499 2.08421 2.67697 2.67576 2.66297 2.07225 2.66432 2.07258 2.06449 2.06447 2.84496 2.84500 2.56723 2.05968 2.05968 1.96215 2.12399 2.12573 2.03246 2.18848 2.18963 1.90508 1.95059 1.90008 1.90166 1.91757 1.92259 1.86937 1.97128 1.90789 1.90960 1.90974 1.89482 1.86762 2.10708 2.11601 2.05959 1.96149 1.92410 1.95324 1.86241 1.90021 1.85727 1.85680 1.96953 1.97283 1.89191 1.89934 1.87133 1.85673 1.97175 1.97042 1.89825 1.89271 1.87187 2.18850 2.25615 1.83854 2.18868 2.25591 1.83860 2.09568 2.09466 2.09284 2.11902 2.08408 2.08008 2.11957 2.08603 2.07751 2.13140 1.88212 2.26959 2.08790 2.09773 2.09737 2.08736 2.09769 2.09808 2.20764 2.21792 1.85761 2.20785 2.21793 1.85740 1.90239 2.11853 2.26227 1.90229 2.11838 2.26251 1.53854 -1.55313 -0.02969 3.10014 -0.00662 3.13510 3.08758 -0.05389 0.00927 -3.13148 -3.08488 0.05756 2.51464 -0.63057 -0.62671 2.51127 -0.00494 3.14094 3.13644 -0.00087 -0.00410 -3.14149 3.13770 0.00032 3.13469 1.00415 -1.03578 1.01337 -1.11717 3.12609 -1.01978 3.13286 1.09293 -1.47282 1.63411 0.63837 -2.53789 2.69373 -0.48252 -1.18974 3.01825 0.95479 0.93976 -1.13543 3.08429 2.97237 0.89717 -1.16629 3.10045 -0.04322 -0.00757 3.13195 -3.11196 0.04256 -0.00412 -3.13278 2.70647 -0.44813 -1.46571 1.66288 0.53239 -2.62221 0.00574 -2.07572 2.07964 -2.06671 2.13502 0.00719 2.08920 0.00774 -2.12009 -3.11553 0.02593 -0.99284 2.14862 1.03689 -2.10483 3.10727 -0.03522 -1.04711 2.09359 0.98312 -2.15937 3.13506 0.01408 -0.00292 -3.12389 3.13675 0.00647 -0.00845 -3.13873 0.01110 3.13207 -3.12842 -0.00745 0.01209 -3.14082 3.14081 -0.01210 -3.13612 0.00236 0.00115 3.13964 -3.13693 0.00177 0.00042 3.13913 -0.00096 -3.13935 -3.13911 0.00568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000010 0.005480 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009795e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 14 14 17 17 18 18 19 19 21 22 23 24 25 25 26 7 20 15 16 20 23 24 15 16 17 23 24 10 11 27 28 12 29 30 18 19 20 31 32 14 15 33 34 16 35 36 21 22 21 37 22 38 39 40 25 26 26 41 42 1.4234 1.4653 1.2459 1.246 1.2346 1.2538 1.2536 1.4222 1.4221 1.4403 1.4347 1.4352 1.5546 1.5204 1.1065 1.1073 1.545 1.1056 1.106 1.4183 1.4175 1.5119 1.1087 1.1047 1.5534 1.5325 1.103 1.1033 1.5324 1.1033 1.1029 1.4166 1.416 1.4092 1.0966 1.4099 1.0968 1.0925 1.0925 1.5055 1.5055 1.3585 1.0899 1.0899 -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 = 0.0|-DE/DX = 0.0|-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 7 1 1 15 17 17 23 10 10 10 11 11 27 9 9 9 12 12 29 9 9 18 10 10 10 20 20 31 14 14 14 15 15 33 13 13 13 16 16 35 2 2 7 3 3 7 8 8 21 11 11 21 11 11 22 1 1 4 17 17 18 17 17 19 5 5 8 6 6 8 23 23 26 24 24 25 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 15 16 16 23 24 24 11 27 28 27 28 28 12 29 30 29 30 30 18 19 19 20 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 7 13 13 7 14 14 21 22 22 21 37 37 22 38 38 4 12 12 18 39 39 19 40 40 8 25 25 8 26 26 26 41 41 25 42 42 112.4215 121.6989 121.7899 116.4515 125.3916 125.4553 109.1531 111.7607 108.8664 108.9564 109.869 110.1559 107.1085 112.9449 109.3148 109.4137 109.4187 108.5646 107.0084 120.728 121.2383 118.005 112.3863 110.2419 111.9142 106.7056 108.8756 106.4128 106.3885 112.8442 113.0362 108.3927 108.8271 107.2203 106.383 112.973 112.8957 108.763 108.4435 107.2503 125.3936 129.2693 105.337 125.3995 129.2581 105.3424 120.0723 120.0144 119.913 121.4117 119.4078 119.1805 121.4433 119.5199 119.0327 122.1208 107.8389 130.0361 119.6267 120.1901 120.1726 119.5952 120.1876 120.214 126.4863 127.0803 106.4327 126.4984 127.0805 106.4205 108.9995 121.3805 129.6198 108.9942 121.3722 129.6334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 7 7 1 1 16 16 1 1 15 15 23 23 24 24 17 17 24 24 17 17 23 23 11 11 11 27 27 27 28 28 28 10 10 27 27 28 28 9 9 9 29 29 29 30 30 30 9 9 19 19 9 9 18 18 10 10 31 31 32 32 15 15 15 33 33 33 34 34 34 14 14 33 33 34 34 13 13 35 35 36 36 8 8 22 22 8 8 21 21 11 11 37 37 11 11 38 38 5 5 8 8 6 6 8 8 23 23 41 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 7 7 20 20 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 15 16 4 12 2 13 2 13 3 14 3 14 21 22 21 22 5 25 5 25 6 26 6 26 12 29 30 12 29 30 12 29 30 18 19 18 19 18 19 20 31 32 20 31 32 20 31 32 21 37 21 37 22 38 22 38 1 4 1 4 1 4 16 35 36 16 35 36 16 35 36 2 7 2 7 2 7 3 7 3 7 3 7 18 39 18 39 19 40 19 40 17 39 17 39 17 40 17 40 26 41 26 41 25 42 25 42 24 42 24 88.1542 -88.937 -1.7215 177.6045 -0.3384 179.6335 176.9002 -3.1279 0.509 -179.4282 -176.7269 3.3359 144.0589 -36.1511 -35.9343 143.8557 -0.3116 179.9807 179.6826 -0.0251 -0.2374 -179.997 179.7685 0.0088 179.5953 57.5263 -59.3562 58.0528 -64.0162 179.1013 -58.44 179.491 62.6085 -84.4248 93.588 36.5369 -145.4503 154.3026 -27.6846 -68.1716 172.9315 54.705 53.839 -65.0579 176.7156 170.2991 51.4021 -66.8243 177.6429 -2.4745 -0.4327 179.4499 -178.3012 2.4423 -0.2359 -179.4924 155.0265 -25.7191 -84.0235 95.2309 30.4572 -150.2884 0.3251 -118.9352 119.1491 -118.4111 122.3286 0.4129 119.7042 0.4439 -121.4718 -178.5194 1.5102 -56.9021 123.1275 59.3929 -120.5775 178.0298 -2.0363 -59.9972 119.9367 56.3264 -123.7398 179.6231 0.8059 -0.1671 -178.9844 179.7262 0.3761 -0.4833 -179.8335 0.6345 179.452 -179.2483 -0.4309 0.6915 -179.9585 179.9515 -0.6985 -179.6717 0.1631 0.0337 179.8685 -179.7449 0.1038 0.0129 179.8617 -0.0285 -179.8608 -179.8453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 AuxInfo=1/0/N:10,9,12,18,19,21,22,25,26,13,14,11,17,23,24,15,16,20,8,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1O1NNCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s9;s10;;s13;s2s7s13;s3s7s14;s8;s11;s11;s1s4s12;s17s18;s17s19;s5s8;s6s8;s23;s24s25;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871637 0.000000 2.871982 4.609256 0.000000 2.309122 3.631461 3.698100 0.000000 10.642423 11.225278 13.019605 9.618120 0.000000 10.436361 10.085813 12.564469 8.870828 4.633211 0.000000 1.412060 2.325572 2.325597 2.622027 11.663987 10.964366 0.000000 9.762216 9.917782 12.073866 8.455251 2.374469 2.374535 10.566024 0.000000 4.081264 4.782177 6.622302 3.353902 6.651500 6.651306 5.028004 5.713790 0.000000 3.657497 5.247591 5.885104 2.894253 7.158522 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10.853058 4.475316 4.764836 2.333188 1.505513 1.358518 0.000000 3.814880 4.095354 6.212303 2.823701 7.449178 6.778703 4.567587 6.281930 1.106472 2.180246 2.163206 2.804939 5.976444 6.553003 4.636951 5.718730 4.866129 2.720461 3.399185 2.800443 4.104081 4.585235 7.361828 7.033635 8.622402 8.461798 0.000000 4.269326 4.931135 6.970150 4.082560 6.957936 7.296081 5.359321 6.289392 1.107297 2.182027 2.167484 2.809725 7.051075 7.598351 5.567272 6.591565 4.873272 3.427811 2.696727 3.535383 4.610064 4.090378 7.123447 7.289672 8.509112 8.590584 1.780799 0.000000 4.149326 5.740388 5.795687 2.755091 7.055858 7.258667 5.106642 6.341319 2.185431 1.105607 2.769559 2.178343 6.956374 6.974428 5.783346 5.812401 5.017636 3.091194 3.824694 2.741035 4.268684 4.837353 7.172351 7.270470 8.493504 8.541762 2.533233 3.093369 0.000000 4.551669 6.348112 6.583429 4.023332 6.558019 7.760537 5.807254 6.369034 2.187007 1.106005 2.785694 2.167555 7.881792 7.946932 6.535885 6.654717 5.043985 3.741736 3.233576 3.472495 4.773735 4.390698 6.949484 7.537299 8.400125 8.689558 3.093035 2.527212 1.777915 0.000000 2.821465 5.419025 4.337389 3.015591 8.975787 9.716912 4.077643 8.628548 3.537184 2.191240 4.730401 1.108707 6.366675 6.088422 5.187378 4.636512 7.270217 5.466545 5.510776 2.116292 6.706489 6.749087 9.314401 9.674625 10.727193 10.910787 3.843457 3.787711 2.554782 2.454015 0.000000 2.428649 4.488590 4.936997 3.285836 8.858865 9.490363 3.829966 8.433721 2.824015 2.209379 4.247766 1.104704 6.026183 6.140832 4.611256 4.840659 7.014028 5.266866 4.917785 2.141684 6.573065 6.297515 9.174999 9.482372 10.611010 10.766865 3.114639 2.598911 3.110699 2.576283 1.772498 0.000000 4.404718 2.836890 4.401105 4.398949 13.305469 11.439832 3.104638 11.779480 6.992186 7.124256 8.111478 6.340546 1.103009 2.227137 2.152217 3.231663 10.495340 8.109663 9.402542 4.870912 9.364348 10.511358 13.037255 12.128298 14.106562 13.627453 6.010128 7.286537 7.090354 8.185134 6.882377 6.581504 0.000000 4.391183 2.857038 4.425631 5.255154 14.173282 12.675800 3.091612 12.818442 7.604538 7.700986 8.891095 6.664383 1.103279 2.229718 2.158054 3.242747 11.470789 9.140560 10.066020 5.329402 10.466186 11.288197 14.015381 13.285932 15.170869 14.784708 6.728335 7.664751 7.880763 8.676182 7.155157 6.646559 1.776059 0.000000 4.385910 4.418361 2.859038 5.278341 14.748233 13.622065 3.086430 13.576859 8.241596 7.871611 9.586311 6.642902 2.228974 1.103326 3.236976 2.157164 12.214104 9.816647 10.800444 5.331921 11.165651 12.047706 14.690403 14.140788 15.898758 15.606562 7.513750 8.434469 7.902131 8.763445 6.762747 6.801960 2.998090 2.415785 0.000000 4.410361 4.408656 2.834458 4.436851 13.925387 12.485378 3.109076 12.608030 7.689328 7.319341 8.876594 6.329742 2.227706 1.102920 3.237451 2.152718 11.310756 8.872368 10.193785 4.884914 10.147360 11.331586 13.768509 13.065441 14.894101 14.521481 6.886057 8.101302 7.125021 8.289084 6.486313 6.749679 2.410743 2.994802 1.776368 0.000000 5.867307 6.085495 7.634527 3.993995 6.264315 4.754054 6.411789 4.639189 2.756526 3.388860 2.177445 4.576119 7.522736 7.978753 6.475628 7.269997 3.432509 1.096593 3.427275 4.551279 2.166832 3.915867 5.876268 5.126183 6.926064 6.570833 2.534161 3.761515 2.922580 4.041722 5.311557 5.244090 7.258930 8.415764 9.043751 7.985591 0.000000 6.633644 7.362305 9.187983 6.157774 4.754963 6.260690 7.784527 4.637221 2.768442 3.545880 2.178118 4.711976 9.491718 10.004183 8.030049 8.943761 3.431350 3.428315 1.096766 5.737670 3.915435 2.166004 5.124927 5.872992 6.568001 6.922382 3.721794 2.484314 4.196126 3.165302 5.394328 4.601777 9.651080 10.128988 10.864537 10.429708 4.338995 0.000000 8.322859 8.459366 10.040289 6.442097 4.779153 2.485098 8.904515 2.704686 4.727917 5.373477 3.452463 6.783990 9.929952 10.408315 8.926734 9.732064 2.180994 2.174128 3.911130 6.980920 1.092481 3.443200 4.022791 2.813933 4.745823 4.209661 4.808472 5.559737 4.889537 5.645598 7.411828 7.405172 9.568367 10.809769 11.487111 10.333933 2.492969 5.007843 0.000000 8.880705 9.419725 11.269868 7.969851 2.489473 4.774893 9.940292 2.702797 4.734612 5.475376 3.452854 6.877448 11.495523 12.034157 10.112160 11.041193 2.180381 3.911795 2.175198 7.808374 3.443322 1.092467 2.813716 4.018953 4.206869 4.741608 5.527834 4.786115 5.745802 5.056152 7.473134 6.964450 11.491663 12.192214 12.971716 12.324288 5.008332 2.491995 4.348586 0.000000 13.126793 13.571168 15.115192 11.660190 2.829888 4.581056 14.035480 3.386052 9.005303 9.541905 7.510186 11.077257 15.382700 15.853731 14.181070 14.961761 4.738372 7.095898 6.701899 11.841555 5.798739 5.306372 2.272299 3.404608 1.089934 2.218553 9.595775 9.382862 9.359543 9.163337 11.521493 11.436661 15.152398 16.195231 16.884561 15.894873 7.951433 7.314104 5.796150 4.885553 0.000000 13.008931 12.973603 14.894671 11.291002 4.581428 2.829596 13.679998 3.386301 9.012849 9.764298 7.511038 11.276879 14.651742 15.246210 13.610911 14.586116 4.739092 6.703555 7.095100 11.711930 5.308823 5.796915 3.404697 2.272230 2.218676 1.089935 9.301890 9.531328 9.448958 9.694568 11.865935 11.727734 14.237846 15.455689 16.324210 15.182077 7.316708 7.947044 4.887828 5.791169 2.748802 0.000000 0.6076225 0.0564023 0.0542516 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= 271 271 272 272 272 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 12819 LenP2D= 39870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.90D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1254.07658894682 -1254.05371621883 0.022872727983 -1254.39213511075 -0.338418891919 -1250.31839032150 4.073744789257 -1254.45501246576 -4.136622144269 -1254.63713727859 -0.182124812821 -1254.64711655484 -0.009979276251 -1254.74769482005 -0.100578265217 -1254.75320956875 -0.005514748693 -1254.75418564308 -0.000976074336 -1254.75421447861 -0.000028835530 -1254.75422520356 -0.000010724953 -1254.75426065523 -0.000035451666 -1254.75425890429 0.000001750940 -1254.75426124697 -0.000002342681 -1254.75426118792 0.000000059048 -1254.75426129172 -0.000000103802 -1254.75426129943 -0.000000007706 -1254.75426129954 -0.000000000106 -1254.75426129954 -0.000000000009 -1254.75426129961 -0.000000000063 -1254.75426130 21 1.251210353857e+03 -7.160833848332e+03 2.540635599673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95497286e-01 -2.76281085e-01 -6.26656612e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028375815 0.008062423 -0.026460533 -0.034466878 -0.000073185 -0.030482405 0.003515918 0.039615033 0.022247786 0.004723612 -0.025897192 0.015400094 0.021068165 0.056358163 -0.012870564 0.040606231 -0.045187687 0.006184525 -0.018371050 0.028628302 -0.007044415 0.048227175 0.008525957 -0.005357702 0.006301306 -0.004483108 -0.007591154 -0.004606816 -0.000260213 0.006360337 0.034942195 0.007003950 -0.002300088 -0.000793871 -0.001162557 -0.009226620 0.011659075 -0.005392383 0.004716778 0.005750175 -0.011986666 -0.003915701 0.011908460 -0.038727611 -0.006724663 0.030883628 -0.018547274 0.020071781 -0.010356481 -0.001889209 0.001259554 -0.008398893 -0.007632675 0.006782296 -0.011776077 0.004924671 -0.002760561 -0.047143542 0.023157276 0.016420646 0.002619374 -0.010917116 0.015149704 -0.004677627 0.011470095 -0.014506077 -0.036743400 -0.007784095 0.006048780 -0.037496312 -0.005746759 0.001994447 -0.021884606 0.004866342 -0.000300957 -0.018484761 -0.011883963 0.004660007 0.004442354 -0.004301532 0.002940378 0.001886456 0.004336946 -0.005890994 -0.000130780 -0.002295018 0.005293833 -0.002879319 0.005511317 -0.000631175 0.003067491 0.005998878 0.003645042 0.003924286 0.004502004 -0.004465523 -0.003685548 -0.005494622 -0.002830328 -0.000666045 -0.004615163 -0.005638525 0.005861888 0.002334738 0.003600865 0.002870133 0.001478325 0.006350149 0.004794851 -0.002848990 0.001966458 0.002918228 0.003718064 -0.003744644 -0.005360294 -0.003939134 0.000867847 -0.006440046 0.001592379 0.000139572 -0.004875899 0.008978923 -0.001613706 -0.001108571 -0.009997632 0.002255455 0.056358163 0.015968175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.79397239837 -1254.79406518101 -0.000092782638 -1254.79406543509 -0.000000254079 -1254.79406554041 -0.000000105320 -1254.79406581451 -0.000000274104 -1254.79406583266 -0.000000018150 -1254.79406583318 -0.000000000524 -1254.79406583341 -0.000000000227 -1254.79406583346 -0.000000000044 -1254.79406583344 0.000000000014 -1254.79406583 10 1.249071975723e+03 -7.086360697644e+03 2.505076069222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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0.24946 0.14124 0.20911 1.15921 0.83097 0.82125 0.75149 0.97563 0.96975 1.13948 0.15756 0.08508 0.45274 1.17425 0.81416 0.71993 0.70842 0.87420 0.91254 0.89370 0.10032 0.20328 0.16926 1.17431 0.81424 0.72523 0.63230 0.83696 0.90908 0.90606 0.08074 0.16271 0.15278 1.17442 0.81396 0.75649 0.40767 0.90475 0.84588 0.82413 -0.16803 -0.07419 0.00154 1.17423 0.81416 0.72522 0.67310 0.87475 0.87182 0.94705 0.08145 0.14043 0.22197 1.17422 0.81425 0.72586 0.65274 0.88645 0.91463 0.89240 0.14498 0.16632 0.12885 1.17422 0.81425 0.72597 0.65234 0.92278 0.86065 0.91007 0.18877 0.10320 0.14762 1.17460 0.81413 0.80043 0.22416 0.84093 0.82186 0.80465 0.09740 0.11437 0.09099 1.17460 0.81413 0.80035 0.22324 0.79725 0.88067 0.78956 0.12435 0.09231 0.09039 1.17435 0.81412 0.76003 0.32241 0.79309 0.91087 0.87733 -0.14750 -0.01218 0.01292 1.17438 0.81401 0.75028 0.57002 0.92685 0.85678 0.83143 0.13184 0.16281 0.18779 1.17438 0.81402 0.75031 0.56607 0.91525 0.85856 0.84049 0.06264 0.21809 0.21963 1.17477 0.81384 0.81913 0.26078 0.78607 0.87403 0.73779 0.05009 0.07310 0.11810 1.17436 0.81403 0.75219 0.55479 0.91626 0.87005 0.83484 0.04066 0.18977 0.21416 1.17436 0.81403 0.75227 0.55258 0.94111 0.85693 0.82311 0.11321 0.15675 0.17570 1.17457 0.81409 0.79841 0.24385 0.87906 0.86007 0.74043 0.10598 0.07047 0.16087 1.17457 0.81409 0.79847 0.24375 0.90269 0.83755 0.73927 0.07974 0.09350 0.16462 1.17445 0.81408 0.76373 0.55150 0.92489 0.92802 0.74113 0.14395 -0.00618 0.21839 1.17445 0.81408 0.76380 0.55139 0.89753 0.95441 0.74196 0.09903 0.03790 0.21892 0.51202 0.24672 0.51312 0.27931 0.51116 0.24978 0.51315 0.25399 0.50272 0.22725 0.50607 0.23959 0.50589 0.22298 0.50632 0.22397 0.50631 0.22373 0.50595 0.22347 0.51464 0.23961 0.51574 0.24917 0.51222 0.22247 0.51240 0.22347 0.50633 0.21622 0.50630 0.21610 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 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 H H H H H H H H H H H H H H H H -0.199432 -0.183438 -0.183412 -0.192182 -0.178334 -0.176423 -0.125819 -0.343168 -0.570060 -0.394407 0.513404 -0.524195 -0.500706 -0.499873 0.216498 0.213143 0.494552 -0.406202 -0.419454 0.292291 -0.361102 -0.360055 0.152195 0.151747 -0.253958 -0.253453 0.241263 0.207571 0.239059 0.232865 0.270035 0.254343 0.271134 0.269710 0.269967 0.270581 0.245746 0.235085 0.265306 0.264129 0.277444 0.277606 0.00000 8.07765006e-02 -2.72574968e-01 5.59024903e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2053 -0.6928 0.1421 0.7364 -100.9372 -153.4006 -157.0873 -12.3714 -6.7691 -9.5459 36.2045 -16.2589 -19.9456 -12.3714 -6.7691 -9.5459 -102.5163 11.5195 -5.1927 84.1084 -230.0178 -12.3360 -57.0841 7.0762 -0.2794 -21.6491 -16492.5726 -1677.6291 -769.6038 -619.5593 -682.4241 60.8405 8.1710 18.7508 -21.7673 -4051.2773 -3996.5914 -385.1893 -236.2279 34.9716 19.9777 0 -1254.7940658 4.542E-9 2.362E-5 26.9171602,-12.0881191,-14.8290411,-9.1978182,-5.0326599,-7.097166 C01 [X(C18H16N2O6)] 0.0807765 -0.272575 0.0559025 @ 0.000105352 -0.000037804 -0.000037571 -0.000033898 -0.000016051 -0.000009232 0.000007087 0.000005450 0.000015008 0.000017542 0.000015375 -0.000014972 -0.000004865 -0.000014876 -0.000024892 -0.000008517 0.000012430 0.000005801 -0.000049679 0.000010271 0.000043567 -0.000054801 -0.000011840 -0.000014112 0.000006440 0.000013142 0.000012903 -0.000001753 -0.000020650 -0.000010973 -0.000003935 -0.000002474 0.000002352 0.000023363 0.000017625 -0.000012627 -0.000032207 -0.000034825 -0.000008634 0.000014812 0.000000224 0.000030160 0.000072939 0.000060431 0.000007263 -0.000020728 0.000002885 -0.000069048 0.000007664 0.000003395 -0.000003890 0.000008761 0.000008625 0.000000742 0.000007228 -0.000001163 -0.000008193 -0.000095245 -0.000027739 0.000055995 -0.000008622 -0.000001199 -0.000002380 -0.000006378 -0.000001570 0.000010429 0.000050476 0.000017129 0.000065179 0.000034231 0.000012512 -0.000016076 -0.000016112 0.000015987 -0.000032152 -0.000003362 -0.000015597 0.000018319 0.000000623 -0.000008925 -0.000002658 0.000004119 -0.000002092 -0.000011150 -0.000000157 0.000002089 0.000004884 -0.000004336 0.000006979 -0.000001614 -0.000003643 -0.000006219 0.000000467 -0.000000626 -0.000003291 -0.000002968 0.000004464 -0.000006170 0.000004391 -0.000003520 0.000000031 -0.000001002 0.000001506 0.000000388 0.000004096 -0.000003349 -0.000000378 0.000001103 -0.000002728 -0.000002270 0.000000870 -0.000001421 0.000001687 0.000001237 0.000004139 0.000001358 0.000003454 0.000002174 0.000002269 -0.000006812 -0.000006146 -0.000000503 -0.000004017 -0.000006893 0.000005357 0.000006752 340.2023999999997 AuxInfo=1/0/N:10,9,12,18,19,21,22,25,26,13,14,11,17,23,24,15,16,20,8,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1O1NNCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s9;s10;;s13;s2s7s13;s3s7s14;s8;s11;s11;s1s4s12;s17s18;s17s19;s5s8;s6s8;s23;s24s25;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000100681 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:10,9,12,18,19,21,22,25,26,13,14,11,17,23,24,15,16,20,8,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1O1NNCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s9;s10;;s13;s2s7s13;s3s7s14;s8;s11;s11;s1s4s12;s17s18;s17s19;s5s8;s6s8;s23;s24s25;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32463.inp" -scrdir="/scratch/" chk=000100681-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 000100681 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000031 0.103080 0.026718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.688868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2077.4185670017 292 688 292 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:10,9,12,18,19,21,22,25,26,13,14,11,17,23,24,15,16,20,8,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1O1NNCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s9;s10;;s13;s2s7s13;s3s7s14;s8;s11;s11;s1s4s12;s17s18;s17s19;s5s8;s6s8;s23;s24s25;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.898421 0.000000 2.900282 4.713137 0.000000 2.365408 3.596142 3.657275 0.000000 10.747424 11.503451 12.833638 9.536652 0.000000 10.498772 10.250766 12.383742 8.741058 4.722182 0.000000 1.423424 2.372297 2.372294 2.678549 11.792370 11.051933 0.000000 9.918916 10.211813 11.965844 8.416882 2.402048 2.402371 10.748428 0.000000 4.210234 4.965247 6.661689 3.428360 6.673744 6.691304 5.207414 5.808972 0.000000 3.754609 5.379148 5.844656 2.979799 7.082877 7.586292 4.902200 6.517499 1.554590 0.000000 5.688305 6.231805 7.992405 4.558046 5.286970 5.289075 6.614485 4.289081 1.520413 2.545770 0.000000 2.406259 4.608003 4.556879 2.492309 8.577834 9.014154 3.700580 8.041755 2.583879 1.544991 3.929067 0.000000 3.723472 2.513613 3.693013 4.265463 13.377423 11.884861 2.350415 12.014475 6.864555 6.876078 8.122438 5.894559 0.000000 3.723817 3.693258 2.513446 4.285961 13.773470 12.540654 2.350314 12.540286 7.324893 7.002278 8.618253 5.882634 1.553419 0.000000 2.485241 1.245935 3.598509 3.290966 12.074400 10.889202 1.422240 10.825238 5.469639 5.553904 6.794282 4.580391 1.532538 2.470869 0.000000 2.486232 3.598467 1.245989 3.326383 12.744393 11.973708 1.422115 11.711745 6.328003 5.790775 7.682541 4.554394 2.470694 1.532430 2.418070 0.000000 8.491567 8.843251 10.603822 7.065669 3.019036 3.020846 9.344517 1.440335 4.368688 5.126739 2.848747 6.635562 10.673587 11.193092 9.446299 10.335191 0.000000 6.308811 6.636949 8.303522 4.693645 5.264341 4.291456 7.028371 3.760954 2.554741 3.345039 1.418251 4.727860 8.295493 8.779779 7.128867 7.975605 2.442578 0.000000 6.719491 7.324597 9.141653 5.858695 4.290011 5.264942 7.765115 3.760421 2.560519 3.433933 1.417486 4.800897 9.357438 9.872579 7.964495 8.876596 2.442250 2.430765 0.000000 1.465270 3.494311 3.507747 1.234640 9.521307 9.242396 2.400875 8.646882 3.154532 2.540075 4.524319 1.511880 4.476486 4.481741 3.262550 3.270484 7.240725 5.017959 5.657338 0.000000 7.712827 7.972801 9.640226 6.036467 4.297833 3.021044 8.423590 2.475101 3.857181 4.584388 2.465861 6.043740 9.619200 10.113641 8.493777 9.339707 1.416592 1.409181 2.818709 6.403166 0.000000 8.056810 8.555676 10.380539 6.990950 3.019454 4.297570 9.053423 2.473829 3.861984 4.655465 2.466193 6.105904 10.555126 11.084181 9.210943 10.128385 1.415955 2.819334 1.409890 6.922652 2.451982 0.000000 10.868744 11.372918 12.923440 9.475908 1.253845 3.551651 11.801282 1.434698 6.738519 7.298146 5.252059 8.828923 13.210427 13.675693 11.971929 12.754478 2.554708 4.942684 4.450652 9.603624 3.752254 3.071327 0.000000 10.747235 10.763529 12.702903 9.086839 3.551944 1.253553 11.440312 1.435196 6.747143 7.543756 5.253157 9.040939 12.483271 13.074245 11.394929 12.378140 2.555884 4.451932 4.942578 9.466921 3.073300 3.751280 2.338649 0.000000 12.210272 12.563154 14.204092 10.700405 2.472831 3.539534 13.074184 2.355185 8.090600 8.693108 6.579185 10.231321 14.360144 14.859346 13.178485 14.008336 3.757210 6.089997 5.864561 10.922624 4.766620 4.473014 1.505491 2.333130 0.000000 12.147637 12.247374 14.087991 10.502493 3.539863 2.472597 12.886456 2.355410 8.094813 8.814042 6.579737 10.338303 13.977155 14.541438 12.877930 13.810798 3.757720 5.865986 6.089201 10.853057 4.475315 4.764836 2.333189 1.505513 1.358518 0.000000 3.814879 4.095354 6.212303 2.823701 7.449178 6.778703 4.567587 6.281930 1.106472 2.180245 2.163206 2.804938 5.976444 6.553002 4.636951 5.718730 4.866129 2.720461 3.399185 2.800443 4.104081 4.585235 7.361828 7.033636 8.622402 8.461798 0.000000 4.269325 4.931134 6.970150 4.082559 6.957935 7.296082 5.359321 6.289392 1.107297 2.182027 2.167484 2.809724 7.051075 7.598350 5.567272 6.591565 4.873272 3.427811 2.696727 3.535383 4.610064 4.090378 7.123447 7.289672 8.509112 8.590584 1.780799 0.000000 4.149326 5.740389 5.795687 2.755091 7.055858 7.258666 5.106642 6.341319 2.185431 1.105607 2.769559 2.178343 6.956375 6.974428 5.783346 5.812402 5.017636 3.091194 3.824694 2.741036 4.268683 4.837352 7.172351 7.270471 8.493504 8.541761 2.533233 3.093370 0.000000 4.551669 6.348113 6.583429 4.023333 6.558019 7.760537 5.807255 6.369034 2.187007 1.106006 2.785694 2.167555 7.881793 7.946932 6.535886 6.654717 5.043985 3.741737 3.233575 3.472495 4.773735 4.390697 6.949484 7.537300 8.400125 8.689557 3.093035 2.527212 1.777916 0.000000 2.821465 5.419026 4.337389 3.015591 8.975787 9.716913 4.077644 8.628548 3.537184 2.191241 4.730401 1.108707 6.366675 6.088421 5.187378 4.636513 7.270217 5.466545 5.510777 2.116293 6.706489 6.749086 9.314401 9.674626 10.727193 10.910787 3.843457 3.787711 2.554782 2.454015 0.000000 2.428648 4.488591 4.936998 3.285837 8.858865 9.490364 3.829966 8.433721 2.824016 2.209379 4.247766 1.104705 6.026182 6.140832 4.611256 4.840659 7.014029 5.266867 4.917785 2.141684 6.573066 6.297515 9.174999 9.482373 10.611011 10.766865 3.114639 2.598911 3.110700 2.576283 1.772498 0.000000 4.404718 2.836890 4.401105 4.398949 13.305468 11.439832 3.104638 11.779479 6.992185 7.124255 8.111477 6.340547 1.103010 2.227137 2.152218 3.231664 10.495340 8.109663 9.402541 4.870912 9.364348 10.511357 13.037255 12.128298 14.106562 13.627452 6.010127 7.286537 7.090353 8.185135 6.882378 6.581504 0.000000 4.391182 2.857037 4.425631 5.255154 14.173281 12.675800 3.091611 12.818441 7.604538 7.700985 8.891094 6.664383 1.103278 2.229718 2.158053 3.242747 11.470788 9.140559 10.066019 5.329401 10.466186 11.288197 14.015381 13.285932 15.170868 14.784707 6.728335 7.664750 7.880763 8.676182 7.155157 6.646559 1.776060 0.000000 4.385910 4.418362 2.859038 5.278342 14.748233 13.622065 3.086430 13.576859 8.241596 7.871611 9.586311 6.642903 2.228974 1.103327 3.236976 2.157164 12.214104 9.816647 10.800444 5.331921 11.165652 12.047706 14.690403 14.140788 15.898758 15.606562 7.513750 8.434469 7.902131 8.763446 6.762747 6.801960 2.998091 2.415785 0.000000 4.410362 4.408657 2.834458 4.436852 13.925387 12.485378 3.109076 12.608030 7.689328 7.319341 8.876594 6.329743 2.227707 1.102920 3.237452 2.152718 11.310756 8.872369 10.193785 4.884914 10.147360 11.331586 13.768510 13.065442 14.894102 14.521481 6.886058 8.101302 7.125021 8.289085 6.486313 6.749680 2.410744 2.994802 1.776368 0.000000 5.867306 6.085494 7.634527 3.993994 6.264315 4.754054 6.411789 4.639189 2.756525 3.388860 2.177445 4.576119 7.522736 7.978752 6.475628 7.269997 3.432509 1.096593 3.427275 4.551279 2.166833 3.915867 5.876268 5.126184 6.926064 6.570833 2.534160 3.761514 2.922580 4.041722 5.311557 5.244090 7.258929 8.415763 9.043750 7.985591 0.000000 6.633643 7.362305 9.187982 6.157773 4.754963 6.260690 7.784527 4.637221 2.768441 3.545880 2.178118 4.711975 9.491717 10.004182 8.030049 8.943761 3.431349 3.428315 1.096766 5.737670 3.915434 2.166004 5.124927 5.872993 6.568001 6.922382 3.721794 2.484314 4.196126 3.165302 5.394327 4.601777 9.651080 10.128987 10.864537 10.429708 4.338995 0.000000 8.322858 8.459365 10.040289 6.442097 4.779153 2.485098 8.904515 2.704685 4.727917 5.373477 3.452463 6.783989 9.929952 10.408314 8.926734 9.732065 2.180994 2.174127 3.911129 6.980920 1.092481 3.443200 4.022791 2.813934 4.745823 4.209660 4.808472 5.559737 4.889537 5.645598 7.411828 7.405172 9.568366 10.809769 11.487112 10.333934 2.492970 5.007843 0.000000 8.880705 9.419725 11.269868 7.969851 2.489472 4.774893 9.940292 2.702797 4.734613 5.475376 3.452855 6.877448 11.495523 12.034157 10.112160 11.041193 2.180381 3.911795 2.175198 7.808374 3.443322 1.092467 2.813716 4.018953 4.206868 4.741607 5.527834 4.786115 5.745802 5.056152 7.473134 6.964450 11.491663 12.192213 12.971716 12.324289 5.008332 2.491995 4.348585 0.000000 13.126793 13.571168 15.115193 11.660190 2.829889 4.581057 14.035480 3.386052 9.005303 9.541905 7.510187 11.077257 15.382700 15.853730 14.181070 14.961761 4.738373 7.095898 6.701899 11.841555 5.798738 5.306372 2.272299 3.404609 1.089935 2.218554 9.595775 9.382862 9.359543 9.163337 11.521493 11.436662 15.152398 16.195231 16.884562 15.894873 7.951433 7.314104 5.796151 4.885552 0.000000 13.008931 12.973603 14.894671 11.291002 4.581428 2.829596 13.679998 3.386301 9.012849 9.764298 7.511038 11.276879 14.651743 15.246209 13.610912 14.586116 4.739092 6.703555 7.095100 11.711930 5.308823 5.796915 3.404697 2.272230 2.218675 1.089935 9.301890 9.531329 9.448957 9.694568 11.865935 11.727735 14.237845 15.455689 16.324211 15.182078 7.316708 7.947044 4.887828 5.791168 2.748802 0.000000 C18H16N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:10,9,12,18,19,21,22,25,26,13,14,11,17,23,24,15,16,20,8,7,5,6,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1O1NNCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s9;s10;;s13;s2s7s13;s3s7s14;s8;s11;s11;s1s4s12;s17s18;s17s19;s5s8;s6s8;s23;s24s25;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6076224 0.0564023 0.0542516 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= 17766 NPrTT= 92400 LenC2= 12819 LenP2D= 39870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.90D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1254.13419783863 -1254.17921142607 -0.045013587440 -1254.53474701159 -0.355535585523 -1250.42402950355 4.110717508036 -1254.39336682624 -3.969337322689 -1254.71679241408 -0.323425587834 -1254.78553207751 -0.068739663438 -1254.79282951430 -0.007297436783 -1254.79383831985 -0.001008805557 -1254.79395414565 -0.000115825799 -1254.79397300955 -0.000018863894 -1254.79397941220 -0.000006402654 -1254.79405207535 -0.000072663152 -1254.79404875958 0.000003315771 -1254.79405285696 -0.000004097380 -1254.79405272722 0.000000129743 -1254.79405287735 -0.000000150130 -1254.79405288819 -0.000000010841 -1254.79405288861 -0.000000000417 -1254.79405288860 0.000000000006 -1254.79405288858 0.000000000017 -1254.79405289 21 1.249072038242e+03 -7.086360668086e+03 2.505076009954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589480. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 6.45D+02 1.35D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 4.87D+02 3.86D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.96D+00 1.59D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.31D-03 3.25D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 101 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.70D-07 5.05D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 19 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.63D-11 4.54D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 6.95D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 627 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.624 5.673 218.067 -0.407 -8.811 151.939 453.935 27.094 545.976 -12.955 -38.713 303.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4208.500S 2017-07-25T10:27:42.000+02:00 -18.86422 -18.79857 -18.78582 -18.78572 -18.77739 -18.77728 -14.11453 -14.07210 -10.05726 -10.04105 -10.04095 -10.04052 -10.04042 -9.96063 -9.95734 -9.95682 -9.94371 -9.94362 -9.93602 -9.91968 -9.91504 -9.91347 -9.91293 -9.91069 -9.90919 -9.90657 -1.06792 -1.00122 -1.00093 -0.98467 -0.98241 -0.97315 -0.90205 -0.86607 -0.79901 -0.76861 -0.75385 -0.73415 -0.70014 -0.68386 -0.66024 -0.65449 -0.63525 -0.61087 -0.59186 -0.57678 -0.57531 -0.54414 -0.54346 -0.51534 -0.48698 -0.48014 -0.46580 -0.46219 -0.45588 -0.44522 -0.44416 -0.44071 -0.42709 -0.42538 -0.41759 -0.41375 -0.41034 -0.39915 -0.39673 -0.39240 -0.39048 -0.38490 -0.38225 -0.37889 -0.37684 -0.37580 -0.36817 -0.36507 -0.35941 -0.35658 -0.33981 -0.32227 -0.32043 -0.31753 -0.30968 -0.30406 -0.29907 -0.28620 -0.27534 -0.27300 -0.25700 -0.25568 -0.25201 -0.23547 -0.23105 -0.22926 -0.21221 -0.14756 -0.08321 -0.07618 -0.05325 -0.04283 -0.03652 -0.02020 -0.00148 -0.00131 0.06310 0.07097 0.07114 0.08002 0.08513 0.09037 0.09729 0.10494 0.10695 0.10797 0.11416 0.11741 0.12393 0.12660 0.13441 0.13535 0.13870 0.13889 0.14115 0.15145 0.15381 0.15675 0.16413 0.16827 0.17806 0.18573 0.19094 0.19945 0.20518 0.20947 0.21368 0.21845 0.22288 0.22867 0.23134 0.23628 0.23975 0.24435 0.24555 0.25306 0.26495 0.26679 0.28318 0.29162 0.29867 0.30082 0.30214 0.30813 0.31120 0.31215 0.31645 0.32109 0.32392 0.33314 0.33329 0.33705 0.34108 0.34631 0.35208 0.35618 0.35924 0.36047 0.36656 0.37249 0.37772 0.37995 0.39097 0.39243 0.39975 0.40754 0.40952 0.42560 0.43041 0.43294 0.43717 0.44952 0.45145 0.45408 0.46228 0.46820 0.47387 0.47643 0.48940 0.49368 0.49524 0.50447 0.52278 0.54114 0.54885 0.56085 0.56370 0.57717 0.58516 0.60100 0.61226 0.61888 0.62563 0.63059 0.65217 0.65952 0.66841 0.67502 0.68967 0.69265 0.70244 0.70860 0.73442 0.73865 0.74911 0.76214 0.76372 0.78355 0.78563 0.79456 0.81191 0.82610 0.82993 0.83388 0.84903 0.86298 0.86957 0.87829 0.88693 0.90652 0.90904 0.91832 0.92365 0.92591 0.94242 0.96575 0.96933 0.98266 0.98429 1.00625 1.01215 1.01413 1.04081 1.04500 1.05052 1.06060 1.08431 1.09651 1.10124 1.11911 1.14672 1.15374 1.19810 1.20652 1.21828 1.25472 1.30032 1.31380 1.35271 1.37173 1.38456 1.41878 1.43500 1.48684 1.61832 1.64801 1.65995 1.66117 1.68683 1.70032 22.26978 22.31892 22.34505 22.38379 22.41806 22.42194 22.47567 22.52497 22.54595 22.56553 22.57336 22.62347 22.62590 22.64910 22.65578 22.67724 22.71677 22.78039 31.40249 31.49830 41.48528 41.49439 41.51204 41.51989 41.52156 41.52602 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 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 H H H H H H H H H H H H H H H H -0.199439 -0.183468 -0.183408 -0.192156 -0.178328 -0.176430 -0.125799 -0.343174 -0.570017 -0.394368 0.513409 -0.524191 -0.500735 -0.499848 0.216561 0.213132 0.494559 -0.406217 -0.419462 0.292240 -0.361153 -0.360040 0.152194 0.151743 -0.253958 -0.253448 0.241248 0.207560 0.239058 0.232844 0.270029 0.254340 0.271138 0.269711 0.269955 0.270568 0.245743 0.235100 0.265328 0.264128 0.277440 0.277610 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 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 -0.199439 -0.183468 -0.183408 -0.192156 -0.178328 -0.176430 -0.125799 -0.343174 -0.121209 0.077533 0.513409 0.000178 0.040114 0.040675 0.216561 0.213132 0.494559 -0.160473 -0.184362 0.292240 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202.4137 205.5305 243.2339 270.2828 282.5765 297.0675 298.7589 316.8890 354.5581 370.9601 402.4492 406.4072 414.2552 456.2929 519.1568 528.9632 535.7163 548.8254 552.3545 569.8813 580.8884 601.0778 623.2486 634.3122 636.4589 639.1952 665.8994 684.9971 712.7675 733.9389 737.9892 754.9483 792.6930 813.8973 818.2778 822.0510 835.5081 844.2299 866.7330 940.8720 941.3318 951.1907 970.9563 975.8896 989.5629 997.9043 1005.5520 1014.2846 1014.6129 1017.5077 1032.7216 1046.9929 1057.3001 1074.5358 1094.3526 1130.5276 1146.6849 1163.6475 1168.0302 1189.8405 1199.2476 1204.5557 1209.2555 1223.3711 1229.6506 1277.6690 1286.3567 1292.6782 1293.4917 1298.9348 1322.1270 1342.1002 1348.9006 1350.6417 1381.1281 1417.6725 1436.3199 1436.9969 1452.1819 1460.3713 1479.7894 1510.5734 1584.1438 1591.1456 1622.4791 1623.3699 1663.0986 1675.2034 1702.3304 1731.0224 2985.2949 2992.9899 3007.1128 3029.6285 3037.2002 3038.5096 3059.1760 3074.4147 3084.3061 3101.4199 3126.4607 3131.2096 3181.1367 3184.4794 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