Gaussian 09 GINC-KIMIK2029 CBGUSER 000102995 EM64L-G09RevD.01 30-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 292.1595999999998 0 1 AuxInfo=1/0/N:16,17,18,11,10,19,20,12,9,21,22,13,14,15,7,8,5,6,3,4,1,2/E:(1,2,3)(6,7)(10,11)(17,18)/CRV:10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:42OOO1O1O1O1NNCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s9;s10;s7s11;s2s3s9;s1s4s7;s1;s15;s15;s15;;s19;s5s8s19;s6s8s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25127.inp" -scrdir="/scratch/" chk=000102995.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 000102995 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 20 20 20 14 15 8 13 13 14 21 22 9 12 14 21 22 10 13 23 11 24 25 12 26 27 28 29 16 17 18 30 31 32 33 34 35 36 37 38 20 21 39 40 22 41 42 1.3696 1.4319 1.4119 1.3644 1.2239 1.2289 1.2212 1.2213 1.4558 1.4589 1.3869 1.3587 1.3586 1.5247 1.4987 1.0952 1.5278 1.0942 1.0968 1.5208 1.0935 1.0964 1.0956 1.094 1.5281 1.5272 1.5279 1.0927 1.0967 1.0963 1.0948 1.0961 1.096 1.0963 1.0966 1.0928 1.5303 1.5049 1.0938 1.094 1.5049 1.0939 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 9 9 12 2 2 21 7 7 7 10 10 13 9 9 9 11 11 24 10 10 10 12 12 26 7 7 7 11 11 28 2 2 3 1 1 4 1 1 1 16 16 17 15 15 15 30 30 31 15 15 15 33 33 34 15 15 15 36 36 37 20 20 20 21 21 39 19 19 19 22 22 41 5 5 8 6 6 8 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 15 13 12 14 14 21 22 22 10 13 23 13 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 3 9 9 4 7 7 16 17 18 17 18 18 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 8 19 19 8 20 20 115.9606 112.0048 111.46 123.2462 124.8732 121.6223 121.6067 116.6798 104.5508 107.0986 109.5113 111.8541 113.3792 110.102 103.5026 113.7076 109.7497 112.203 109.2341 108.3266 103.3302 112.8958 109.8897 112.5864 110.1121 107.9814 104.7405 107.8479 110.5809 111.4816 113.0954 108.9261 126.5184 109.4882 123.9932 123.7721 111.9596 124.2682 108.5516 107.5379 108.5716 110.601 110.8863 110.586 114.6689 110.3659 110.9967 105.4797 107.1883 107.7768 111.9069 110.7305 110.738 108.4425 108.4388 106.3881 110.9286 110.3944 114.6763 107.8023 107.0879 105.5938 105.0726 111.2639 111.3007 109.8201 109.8009 109.499 105.0689 111.3049 111.2682 109.793 109.8185 109.5031 128.6224 124.8949 106.48 128.6153 124.897 106.4853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 13 13 8 8 12 12 12 14 14 14 9 9 9 14 14 14 9 9 12 12 2 2 22 22 2 2 21 21 7 7 7 13 13 13 23 23 23 7 7 10 10 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 17 17 17 18 18 18 1 1 1 16 16 16 18 18 18 1 1 1 16 16 16 17 17 17 21 21 21 39 39 39 40 40 40 20 20 39 39 40 40 19 19 41 41 42 42 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 14 14 15 15 15 8 8 13 13 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 21 21 21 21 22 22 22 22 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 7 16 17 18 21 22 3 9 10 13 23 10 13 23 11 28 29 11 28 29 1 4 1 4 5 19 5 19 6 20 6 20 11 24 25 11 24 25 11 24 25 2 3 2 3 2 3 12 26 27 12 26 27 12 26 27 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 41 42 22 41 42 22 41 42 5 8 5 8 5 8 6 8 6 8 6 8 -0.0011 -179.9206 60.0005 179.6896 -60.628 -93.5927 89.9961 0.124 -179.9971 -11.1212 107.7085 -132.9185 161.7561 -79.4141 39.9589 -11.2084 107.6421 -133.3531 176.053 -65.0965 53.9083 -171.9982 8.0828 -0.0841 179.9969 -0.8524 178.5745 175.7271 -4.8459 0.8663 -178.5773 -175.7138 4.8426 28.7128 150.7112 -87.7861 -86.8425 35.1559 156.6586 147.9309 -90.0707 31.432 150.3106 -29.8068 -95.6991 84.1835 31.3185 -148.7989 -35.3534 -157.2601 82.1318 -158.3523 79.741 -40.8671 81.5086 -40.398 -161.0061 28.742 -87.6251 149.2303 150.8561 34.489 -88.6556 -88.5871 155.0457 31.9011 -77.4872 163.58 44.1538 164.7562 45.8234 -73.6029 41.698 -77.2348 163.339 179.9634 -58.9203 58.8465 -61.6606 59.4557 177.2225 61.5716 -177.312 -59.5452 -45.0487 -164.4814 76.4123 -164.2218 76.3455 -42.7608 72.7114 -46.7214 -165.8277 -0.0053 -118.7824 118.7831 -118.7956 122.4273 -0.0072 118.7812 0.0041 -122.4304 -177.9106 2.6353 -58.1551 122.3907 62.3004 -117.1537 177.9033 -2.6267 -62.3089 117.1611 58.1457 -122.3843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12767 LenP2D= 39842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.79D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00317 0.00398 0.00409 0.00582 0.00625 0.00773 0.01016 0.01121 0.01263 0.01292 0.01385 0.01860 0.02014 0.02077 0.02121 0.02755 0.03023 0.03115 0.03841 0.04035 0.04072 0.04161 0.04684 0.05011 0.05217 0.05396 0.05489 0.05588 0.05612 0.05625 0.05707 0.05710 0.05721 0.05767 0.05852 0.06095 0.06284 0.06592 0.06767 0.06833 0.06952 0.07081 0.07690 0.08465 0.08673 0.08778 0.09049 0.09349 0.10707 0.11367 0.13537 0.15515 0.15903 0.15995 0.15999 0.16000 0.16001 0.16004 0.16012 0.16067 0.16585 0.16756 0.19592 0.21246 0.21615 0.22672 0.24094 0.24722 0.24743 0.24969 0.25002 0.25025 0.25063 0.25240 0.27318 0.27822 0.28246 0.28822 0.29150 0.29655 0.29660 0.29774 0.30606 0.31106 0.32029 0.32835 0.33740 0.34044 0.34058 0.34077 0.34096 0.34104 0.34123 0.34135 0.34156 0.34228 0.34272 0.34311 0.34343 0.34358 0.34370 0.34384 0.34403 0.34440 0.34532 0.34615 0.35994 0.36498 0.39312 0.44351 0.45372 0.47573 0.49255 0.51940 0.54836 0.88836 0.91734 0.93436 0.94798 RFO step: Lambda=-2.79175058D-07. 1 2 3 0.00160184 0.00000128 0.00000000 0.00000087 0.00000030 0.00000030 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 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 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 2.64094 2.88347 2.68783 2.77356 2.32628 2.38788 2.36114 2.35010 2.76899 2.80850 2.61070 2.67945 2.69149 2.95277 2.89474 2.08358 2.93087 2.08185 2.08708 2.92820 2.08322 2.08641 2.09116 2.08354 2.91323 2.90704 2.91374 2.08072 2.08915 2.08699 2.08757 2.08569 2.08588 2.08754 2.08914 2.08104 2.93647 2.89109 2.08483 2.08464 2.90108 2.08411 2.08469 2.09047 1.95803 1.98190 2.09747 2.20380 2.10337 2.14638 2.03339 1.79916 1.94787 1.95154 1.91042 1.97025 1.88468 1.79980 1.96041 1.88933 1.97646 1.93673 1.89842 1.81923 1.96006 1.91936 1.95472 1.92372 1.88660 1.80168 1.91981 1.92902 1.95803 1.97188 1.88297 2.14380 1.85910 2.27740 2.21048 1.91925 2.15340 1.90932 1.77684 1.90810 1.94766 1.96499 1.94722 1.93576 1.90875 1.92835 1.89855 1.90237 1.88921 1.91690 1.93054 1.93140 1.89533 1.89562 1.89322 1.92851 1.90931 1.93427 1.88785 1.90453 1.89852 1.85180 1.97266 1.96967 1.90122 1.89435 1.87223 1.86056 1.96971 1.97116 1.89115 1.89630 1.87267 2.17847 2.25908 1.84563 2.19885 2.25138 1.83290 0.02373 -3.12880 1.06902 3.13157 -1.09010 -1.33690 1.79388 -0.17655 2.89130 -0.26119 1.78748 -2.38248 2.88717 -1.34735 0.76587 -0.12725 1.96525 -2.24052 3.00709 -1.18360 0.89383 -3.12127 0.00981 0.02801 -3.12410 0.01639 -3.12870 -3.11506 0.02303 -0.01145 3.12063 3.11972 -0.03137 0.53884 2.67266 -1.51417 -1.53606 0.59776 2.69411 2.64742 -1.50195 0.59440 2.84428 -0.37880 -1.45861 1.60150 0.69258 -2.53050 -0.62613 -2.74580 1.43577 -2.74913 1.41438 -0.68724 1.39326 -0.72642 -2.82803 0.46641 -1.59964 2.55034 2.58963 0.52357 -1.60963 -1.59249 2.62464 0.49144 -1.15326 3.03604 0.95827 -3.10588 1.08342 -0.99435 0.97196 -1.12193 3.08349 3.13931 -1.05203 1.04657 -1.10900 0.98285 3.08145 1.10604 -3.08530 -0.98670 -0.95850 -3.03504 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0.00018 0.00040 0.00014 0.00031 0.00053 0.00028 -0.00134 -0.00179 -0.00157 -0.00171 -0.00216 -0.00194 -0.00155 -0.00200 -0.00178 0.00127 0.00110 0.00159 0.00141 0.00151 0.00133 0.00107 0.00107 0.00145 0.00145 0.00133 0.00133 0.00029 -0.00016 0.00005 -0.00012 -0.00008 -0.00001 -0.00020 -0.00010 -0.00002 0.00004 -0.00007 0.00024 0.00024 0.00000 0.00021 -0.00001 -0.00003 -0.00002 0.00008 0.00017 -0.00003 0.00002 0.00000 0.00000 0.00011 0.00020 0.00007 -0.00003 -0.00004 0.00010 -0.00002 0.00002 0.00002 0.00011 -0.00004 -0.00004 -0.00013 0.00005 -0.00001 0.00007 -0.00008 0.00000 0.00007 -0.00028 0.00009 -0.00005 0.00013 -0.00007 0.00003 0.00004 -0.00006 -0.00003 0.00000 -0.00008 -0.00005 0.00020 -0.00004 -0.00008 0.00001 0.00001 0.00019 -0.00006 -0.00008 -0.00001 0.00005 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00011 0.00008 -0.00015 -0.00004 0.00004 0.00002 -0.00001 -0.00020 -0.00004 0.00024 0.00006 -0.00004 0.00005 -0.00013 0.00014 -0.00010 0.00006 -0.00002 -0.00022 0.00034 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0.00054 0.00014 0.00003 0.00032 -0.00007 0.00017 0.00047 0.00008 -0.00176 -0.00226 -0.00203 -0.00214 -0.00264 -0.00241 -0.00200 -0.00250 -0.00227 0.00133 0.00145 0.00173 0.00185 0.00153 0.00165 0.00148 0.00140 0.00197 0.00188 0.00171 0.00163 2.64124 2.88331 2.68788 2.77344 2.32620 2.38787 2.36094 2.35000 2.76897 2.80855 2.61063 2.67969 2.69173 2.95277 2.89495 2.08357 2.93084 2.08183 2.08716 2.92838 2.08319 2.08643 2.09116 2.08355 2.91333 2.90723 2.91380 2.08069 2.08911 2.08709 2.08756 2.08571 2.08591 2.08764 2.08911 2.08100 2.93634 2.89113 2.08482 2.08470 2.90100 2.08412 2.08476 2.09019 1.95812 1.98184 2.09760 2.20373 2.10340 2.14642 2.03333 1.79913 1.94787 1.95145 1.91036 1.97046 1.88465 1.79972 1.96041 1.88935 1.97665 1.93668 1.89834 1.81922 1.96011 1.91939 1.95470 1.92369 1.88660 1.80169 1.91982 1.92913 1.95810 1.97173 1.88293 2.14385 1.85912 2.27739 2.21028 1.91921 2.15365 1.90939 1.77680 1.90815 1.94753 1.96513 1.94712 1.93583 1.90873 1.92813 1.89889 1.90232 1.88911 1.91689 1.93049 1.93145 1.89536 1.89562 1.89322 1.92834 1.90923 1.93436 1.88773 1.90450 1.89884 1.85189 1.97288 1.96955 1.90139 1.89417 1.87207 1.86063 1.96996 1.97103 1.89141 1.89610 1.87243 2.17842 2.25921 1.84555 2.19871 2.25157 1.83287 0.02352 -3.12893 1.06951 3.13192 -1.08986 -1.33692 1.79428 -0.17675 2.89182 -0.26195 1.78663 -2.38343 2.88550 -1.34909 0.76403 -0.12658 1.96602 -2.23972 3.00873 -1.18186 0.89559 -3.12110 0.01005 0.02716 -3.12487 0.01629 -3.12891 -3.11556 0.02242 -0.01246 3.11971 3.11912 -0.03189 0.53939 2.67339 -1.51353 -1.53548 0.59852 2.69479 2.64795 -1.50124 0.59503 2.84516 -0.37713 -1.45779 1.60311 0.69359 -2.52869 -0.62627 -2.74593 1.43559 -2.74933 1.41419 -0.68747 1.39307 -0.72660 -2.82826 0.46613 -1.59998 2.55011 2.58938 0.52328 -1.60982 -1.59278 2.62430 0.49120 -1.15344 3.03541 0.95792 -3.10599 1.08287 -0.99463 0.97198 -1.12235 3.08334 3.13959 -1.05176 1.04683 -1.10871 0.98311 3.08171 1.10633 -3.08503 -0.98644 -0.95826 -3.03451 1.15501 -3.08439 1.12255 -0.97112 0.99336 -1.08289 3.10663 -0.01506 -2.08962 2.06588 -2.09787 2.11076 -0.01693 2.05701 -0.01754 -2.14523 3.13499 -0.00276 -1.01911 2.12632 1.01385 -2.12391 -3.12437 0.02703 -0.99924 2.15216 1.02978 -2.10200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000026 0.007863 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.190020e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 20 20 20 14 15 8 13 13 14 21 22 9 12 14 21 22 10 13 23 11 24 25 12 26 27 28 29 16 17 18 30 31 32 33 34 35 36 37 38 20 21 39 40 22 41 42 1.3975 1.5259 1.4223 1.4677 1.231 1.2636 1.2495 1.2436 1.4653 1.4862 1.3815 1.4179 1.4243 1.5625 1.5318 1.1026 1.5509 1.1017 1.1044 1.5495 1.1024 1.1041 1.1066 1.1026 1.5416 1.5383 1.5419 1.1011 1.1055 1.1044 1.1047 1.1037 1.1038 1.1047 1.1055 1.1012 1.5539 1.5299 1.1032 1.1031 1.5352 1.1029 1.1032 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 14 8 9 9 12 2 2 21 7 7 7 10 10 13 9 9 9 11 11 24 10 10 10 12 12 26 7 7 7 11 11 28 2 2 3 1 1 4 1 1 1 16 16 17 15 15 15 30 30 31 15 15 15 33 33 34 15 15 15 36 36 37 20 20 20 21 21 39 19 19 19 22 22 41 5 5 8 6 6 8 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 15 13 12 14 14 21 22 22 10 13 23 13 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 3 9 9 4 7 7 16 17 18 17 18 18 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 8 19 19 8 20 20 119.7751 112.1868 113.5543 120.176 126.2684 120.5142 122.9785 116.5046 103.0841 111.6046 111.8148 109.4587 112.8871 107.9843 103.1209 112.323 108.2509 113.2431 110.9666 108.7715 104.234 112.3034 109.9713 111.9975 110.2212 108.0942 103.2289 109.9973 110.5248 112.1867 112.9803 107.8864 122.831 106.5184 130.4855 126.6509 109.965 123.381 109.3962 101.8053 109.326 111.5928 112.5857 111.5676 110.9111 109.3633 110.4864 108.779 108.9978 108.2437 109.8305 110.612 110.6611 108.5947 108.611 108.4734 110.4956 109.3952 110.8257 108.1658 109.1215 108.7774 106.1004 113.025 112.854 108.9321 108.5383 107.2708 106.6023 112.856 112.9393 108.3549 108.65 107.2964 124.8172 129.4355 105.7469 125.985 128.9947 105.0177 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 14 14 14 13 13 8 8 12 12 12 14 14 14 9 9 9 14 14 14 9 9 12 12 2 2 22 22 2 2 21 21 7 7 7 13 13 13 23 23 23 7 7 10 10 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 17 17 17 18 18 18 1 1 1 16 16 16 18 18 18 1 1 1 16 16 16 17 17 17 21 21 21 39 39 39 40 40 40 20 20 39 39 40 40 19 19 41 41 42 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 14 14 15 15 15 8 8 13 13 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 21 21 21 21 22 22 22 22 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 4 7 16 17 18 21 22 3 9 10 13 23 10 13 23 11 28 29 11 28 29 1 4 1 4 5 19 5 19 6 20 6 20 11 24 25 11 24 25 11 24 25 2 3 2 3 2 3 12 26 27 12 26 27 12 26 27 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 41 42 22 41 42 22 41 42 5 8 5 8 5 8 6 8 6 8 6 1.3595 -179.2673 61.2503 179.4255 -62.458 -76.5987 102.7815 -10.1155 165.6594 -14.9649 102.4151 -136.506 165.4225 -77.1974 43.8814 -7.2911 112.6003 -128.3721 172.2936 -67.8151 51.2125 -178.8358 0.562 1.6047 -178.9975 0.9389 -179.2613 -178.4801 1.3197 -0.6562 178.7991 178.747 -1.7976 30.8733 153.1322 -86.7557 -88.01 34.249 154.3611 151.6857 -86.0553 34.0567 162.965 -21.7038 -83.5721 91.759 39.6821 -144.9867 -35.8744 -157.3228 82.2634 -157.5136 81.0379 -39.3759 79.8279 -41.6206 -162.0343 26.7234 -91.6528 146.1236 148.3747 29.9985 -92.2251 -91.2428 150.381 28.1574 -66.077 173.9523 54.9048 -177.9539 62.0753 -56.9722 55.6891 -64.2816 176.6709 179.8691 -60.2769 59.9639 -63.5409 56.313 176.5539 63.3714 -176.7747 -56.5339 -54.9181 -173.8952 66.169 -176.724 64.2989 -55.6369 56.9056 -62.0716 177.9926 -0.7624 -119.5967 118.4823 -120.0764 121.0893 -0.8317 117.9728 -0.8615 -122.7824 179.5459 -0.2413 -58.4899 121.7229 58.0018 -121.7855 -179.0983 1.4688 -57.3651 123.2019 58.9042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.1595999999998 AuxInfo=1/0/N:16,17,18,11,10,19,20,12,9,21,22,13,14,15,7,8,5,6,3,4,1,2/E:(1,2,3)(6,7)(10,11)(17,18)/CRV:10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:42OOO1O1O1O1NNCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s9;s10;s7s11;s2s3s9;s1s4s7;s1;s15;s15;s15;;s19;s5s8s19;s6s8s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.424337 0.000000 4.333089 2.312374 0.000000 2.292815 3.875188 3.612391 0.000000 7.814136 2.872014 3.725707 6.616378 0.000000 6.099226 2.871507 3.637438 4.131058 4.609292 0.000000 2.284720 3.517626 2.707945 2.313693 5.750876 5.101475 0.000000 6.353284 1.411908 2.641890 4.763008 2.325661 2.325550 4.625596 0.000000 3.665142 2.339295 2.407338 2.888328 4.580097 4.541358 1.455757 3.624568 0.000000 4.564283 3.221258 3.210444 4.308408 4.626110 5.829894 2.357807 4.434011 1.524706 0.000000 4.201753 4.231992 3.302698 4.657110 5.371837 6.554804 2.360162 5.248004 2.397203 1.527768 0.000000 2.734237 4.552897 3.381526 3.658008 6.283279 6.382395 1.458926 5.606165 2.408676 2.391294 1.520796 0.000000 4.339596 1.364425 1.223903 3.244633 3.501662 3.448548 2.376642 2.301903 1.498741 2.504439 3.140772 3.314298 0.000000 1.369553 4.110999 3.364129 1.228887 6.639313 4.926348 1.386948 5.098402 2.501340 3.678430 3.709540 2.523085 3.137758 0.000000 1.431912 6.362439 5.374682 2.692667 8.885389 6.480489 3.598548 7.185638 4.866666 5.910373 5.630547 4.165279 5.411154 2.375497 0.000000 2.403682 6.214661 5.122187 2.763517 8.648951 5.720505 4.117889 6.764739 5.225975 6.459580 6.229029 4.888670 5.351542 2.858222 1.528074 0.000000 2.387575 7.718700 6.491495 4.190399 10.104877 7.914752 4.661452 8.535792 6.051216 6.881202 6.331668 4.813658 6.655724 3.664836 1.527165 2.511862 0.000000 2.403871 6.598887 6.128676 2.775230 9.333038 6.686755 4.123146 7.538205 5.151296 6.241547 6.272478 4.889571 5.877199 2.864473 1.527937 2.516820 2.511521 0.000000 8.326918 3.657412 4.226315 6.867586 2.420468 3.593395 6.683367 2.295798 5.765854 6.332348 6.944374 7.474709 4.350363 7.175643 9.115939 8.480887 10.391139 9.616776 0.000000 7.836884 3.657323 4.200752 6.188400 3.593373 2.420549 6.506018 2.295794 5.755722 6.654178 7.273869 7.502587 4.336301 6.701721 8.416209 7.612845 9.740338 8.854871 1.530289 0.000000 7.414761 2.418908 3.314353 6.018625 1.221212 3.486000 5.544202 1.358677 4.475582 4.912785 5.649779 6.293299 3.173041 6.211225 8.345755 7.940242 9.626846 8.785986 1.504871 2.409173 0.000000 6.557875 2.418629 3.264718 4.777113 3.485963 1.221276 5.215524 1.358568 4.455735 5.518273 6.244942 6.343123 3.143697 5.351454 7.149035 6.475480 8.536547 7.478070 2.409117 1.504874 2.312856 0.000000 3.946180 2.425376 3.228543 2.718648 4.971810 4.438149 2.093719 3.807953 1.095190 2.202137 3.333512 3.219556 2.138678 2.691055 4.963520 5.366264 6.257172 4.920619 6.071672 5.932838 4.793703 4.523281 0.000000 5.561368 3.047937 3.355534 5.093390 3.810264 5.857556 3.298849 4.102298 2.205358 1.094209 2.189703 3.354973 2.650122 4.595520 6.891412 7.312125 7.902102 7.231259 5.779873 6.322874 4.310799 5.339924 2.788039 0.000000 4.818151 3.954406 4.232123 4.639460 5.458112 6.542129 2.837456 5.267031 2.158218 1.096808 2.154319 2.797519 3.414059 4.021065 6.119190 6.869972 7.039497 6.240539 7.241836 7.534172 5.787977 6.326797 2.394537 1.776235 0.000000 4.898693 5.201196 4.361216 5.597045 6.089839 7.626330 3.293000 6.226043 3.361562 2.197693 1.093533 2.187716 4.193847 4.587594 6.323498 7.069287 6.850466 6.934990 7.840370 8.274602 6.516451 7.282775 4.178148 2.697943 2.419784 0.000000 4.645587 4.147583 2.835575 5.020733 4.853787 6.353626 2.850843 4.909235 2.816984 2.162360 1.096368 2.159052 3.016584 4.136667 6.038740 6.408909 6.735863 6.849766 6.335177 6.761344 5.143290 5.906570 3.875796 2.421838 3.044899 1.771459 0.000000 2.771788 5.333405 4.415882 3.991352 7.183200 7.174198 2.075717 6.496887 3.032484 2.880277 2.175657 1.095601 4.198843 2.842407 4.119947 5.142355 4.596764 4.655457 8.460455 8.457971 7.230320 7.225819 3.583159 3.923135 2.869144 2.418045 3.047602 0.000000 2.658798 5.127912 3.498765 3.987184 6.707791 6.645387 2.108857 5.995664 3.230358 3.330651 2.194255 1.093953 3.791310 2.814557 4.002710 4.594788 4.435032 5.026278 7.688087 7.670121 6.647775 6.616206 4.104646 4.175468 3.855951 2.756959 2.393321 1.781729 0.000000 2.863044 5.600093 4.824741 2.249617 8.123938 4.814666 4.082866 6.087632 4.939897 6.319425 6.330648 5.123813 4.932390 2.798919 2.218762 1.092729 3.482327 2.702278 7.820389 6.851541 7.330280 5.678702 4.939479 7.092210 6.750123 7.257865 6.498003 5.462906 4.998445 0.000000 3.342495 7.229796 6.151787 3.746140 9.656164 6.464581 5.201678 7.709516 6.313240 7.548772 7.290105 5.917015 6.415264 3.923185 2.168924 1.096711 2.653373 2.910467 9.337389 8.372920 8.894760 7.300623 6.407560 8.408213 7.930941 8.099737 7.462180 6.103001 5.562728 1.742566 0.000000 2.558159 6.068683 4.622649 3.141325 8.253313 5.633783 4.020998 6.495401 5.151273 6.303110 5.898000 4.633359 5.088695 3.004225 2.176524 1.096256 2.882330 3.458897 8.041516 7.251836 7.562772 6.240281 5.500630 7.093175 6.854710 6.751288 5.909983 5.058764 4.145934 1.761769 1.771633 0.000000 3.357534 8.528632 7.366280 4.844691 10.981126 8.440092 5.640972 9.289789 6.987291 7.898686 7.406751 5.889676 7.534697 4.529667 2.185976 2.795638 1.094821 2.794556 11.112282 10.348889 10.428455 9.164558 7.110826 8.913996 8.041797 7.941004 7.797129 5.667217 5.511610 3.734038 2.490420 3.317967 0.000000 2.641344 7.827167 6.311400 4.610509 10.002507 8.053215 4.759735 8.549629 6.193686 6.936338 6.184683 4.711999 6.663008 3.941374 2.172253 2.760934 1.096091 3.469938 10.259675 9.673507 9.548400 8.573824 6.577320 7.913031 7.215709 6.682603 6.445692 4.631319 4.101514 3.824626 2.933359 2.701075 1.777444 0.000000 2.640825 8.042887 6.908028 4.615151 10.421746 8.556336 4.762062 8.988948 6.149101 6.794704 6.214095 4.711537 6.964339 3.943974 2.172263 3.470154 1.095979 2.761344 10.935487 10.384240 10.051076 9.124671 6.328958 7.860047 6.804261 6.582514 6.753392 4.255841 4.439313 4.346211 3.698316 3.847229 1.777312 1.755123 0.000000 2.563285 6.737167 6.384004 3.171563 9.448849 7.231612 4.041472 7.823373 5.035400 5.930481 5.985306 4.643095 6.006890 3.025370 2.175591 3.460248 2.873461 1.096313 9.992972 9.358500 9.026651 7.932362 4.755012 6.963771 5.753856 6.518682 6.707105 4.188238 4.929326 3.676809 3.933304 4.277968 3.305610 3.840733 2.690725 0.000000 3.344555 7.604523 7.125491 3.749778 10.355858 7.441987 5.206376 8.485378 6.240759 7.336138 7.335247 5.921069 6.918638 3.926567 2.169078 2.903142 2.659634 1.096598 10.516428 9.663248 9.757690 8.318038 5.980631 8.327494 7.312012 7.969744 7.900018 5.642545 5.978745 3.158394 2.879409 3.929720 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0.28978 0.32945 0.33471 1.15910 0.83111 0.81451 0.68741 0.99730 0.99421 1.11971 0.17395 0.11576 0.29761 1.15926 0.83080 0.85468 0.61703 0.95556 0.99316 1.12640 0.15352 0.04817 0.32731 1.17425 0.81402 0.73448 0.62081 0.79520 0.91271 0.93883 0.01954 0.05182 0.18992 1.17423 0.81416 0.72561 0.63838 0.94441 0.83854 0.90627 0.24919 0.07290 0.11788 1.17422 0.81422 0.72449 0.62353 0.87751 0.92077 0.89452 0.11832 0.20832 0.11972 1.17428 0.81425 0.73800 0.59540 0.92633 0.80174 0.92989 0.10559 0.06519 0.21642 1.17457 0.81378 0.81813 0.18792 0.83069 0.77808 0.86662 0.04713 0.12325 0.06274 1.17437 0.81426 0.79655 0.11301 0.82503 0.87872 0.81918 0.06650 0.04872 0.12524 1.17445 0.81400 0.75502 0.39246 0.83796 0.76424 0.91837 -0.01596 -0.00818 -0.00246 1.17419 0.81427 0.72478 0.69435 0.92734 0.88831 0.92275 0.20085 0.18757 0.22547 1.17421 0.81423 0.72745 0.69508 0.88264 0.92991 0.91759 0.16138 0.22545 0.20789 1.17419 0.81427 0.72510 0.69287 0.94193 0.92784 0.86754 0.23821 0.24677 0.13336 1.17416 0.81423 0.72745 0.62655 0.92400 0.85621 0.94265 0.17157 0.04190 0.23909 1.17416 0.81422 0.72745 0.62798 0.87922 0.90983 0.93390 0.11372 0.11214 0.22568 1.17444 0.81411 0.79903 0.18115 0.84479 0.91031 0.77906 0.11818 0.06156 0.14150 1.17444 0.81411 0.79897 0.18023 0.89359 0.84757 0.79506 0.09072 0.08911 0.13493 0.51309 0.17197 0.51470 0.21992 0.51630 0.24109 0.51683 0.24274 0.51603 0.23368 0.51968 0.25210 0.51771 0.22804 0.50952 0.20339 0.51458 0.27317 0.51241 0.26310 0.51278 0.27208 0.51304 0.25983 0.51329 0.26236 0.51307 0.26912 0.51440 0.27111 0.50986 0.20562 0.51093 0.21815 0.51018 0.21291 0.51011 0.21201 0.51091 0.21819 0.5640 -1.5474 -1.0783 1.9685 -108.0144 -126.7219 -129.0383 15.2053 -3.3320 -7.2797 13.2438 -5.4637 -7.7801 15.2053 -3.3320 -7.2797 84.7991 -44.9833 4.5838 -8.1900 105.5113 -17.0644 22.6694 -5.0006 -6.6997 -5.9374 -7264.9342 -2257.3838 -564.3020 358.5153 -43.2974 72.1394 -16.8742 -7.2198 1.9139 -1656.3714 -1374.3562 -472.7269 -36.2131 -12.9183 32.5330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:16,17,18,11,10,19,20,12,9,21,22,13,14,15,7,8,5,6,3,4,1,2/E:(1,2,3)(6,7)(10,11)(17,18)/CRV:10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:42OOO1O1O1O1NNCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s9;s10;s7s11;s2s3s9;s1s4s7;s1;s15;s15;s15;;s19;s5s8s19;s6s8s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.642576 0.000000 4.447699 2.372483 0.000000 2.378677 4.095706 3.658267 0.000000 7.387928 2.860519 3.397448 6.507811 0.000000 7.181789 2.935188 3.916384 5.188319 4.713960 0.000000 2.275997 3.700699 2.933033 2.329445 5.302902 5.883997 0.000000 6.699221 1.422338 2.695003 5.185022 2.365300 2.378368 4.863346 0.000000 3.659551 2.403984 2.512075 2.821272 4.185595 4.944546 1.465286 3.687079 0.000000 4.593813 3.128200 3.356114 4.288390 3.870632 6.004420 2.371756 4.245966 1.562539 0.000000 4.220409 4.203239 3.504306 4.677309 4.430422 6.907904 2.379885 5.119009 2.438695 1.550948 0.000000 2.740541 4.674513 3.625832 3.716869 5.561779 7.076649 1.486195 5.715082 2.469077 2.447109 1.549538 0.000000 4.382110 1.467705 1.231015 3.257443 3.256422 3.754543 2.479208 2.398718 1.531832 2.526411 3.177462 3.405878 0.000000 1.397528 4.326170 3.479216 1.263612 6.326991 5.923429 1.381524 5.447946 2.467947 3.684913 3.729783 2.558636 3.181144 0.000000 1.525866 6.747208 5.549413 2.926231 8.690848 7.825177 3.712204 7.743598 4.986662 6.060016 5.744050 4.257988 5.568982 2.529679 0.000000 2.503442 6.682254 5.293892 3.072438 8.639667 7.222514 4.291142 7.459739 5.380693 6.638018 6.368996 5.017554 5.547332 3.058111 1.541613 0.000000 2.378066 7.966261 6.548997 4.376032 9.622640 9.205953 4.620046 8.940924 6.033605 6.860264 6.242861 4.701624 6.678382 3.716990 1.538337 2.547259 0.000000 2.502577 7.120680 6.396101 3.072090 9.367757 8.128379 4.305792 8.241912 5.386964 6.501529 6.473714 5.047962 6.157635 3.067563 1.541883 2.565115 2.547102 0.000000 8.637713 3.715846 4.233074 7.360457 2.515992 3.695558 6.843553 2.351266 5.772033 5.992354 6.583869 7.413829 4.416153 7.514821 9.689945 9.255166 10.768352 10.367801 0.000000 8.579438 3.728330 4.378756 7.003706 3.691725 2.511195 6.995812 2.349148 5.962183 6.541437 7.250639 7.826197 4.541520 7.403626 9.443460 8.847110 10.648216 10.015366 1.553914 0.000000 7.458195 2.466068 3.196766 6.270265 1.249463 3.598254 5.506108 1.417902 4.361972 4.474966 5.150105 6.041181 3.137009 6.311907 8.623719 8.387150 9.682026 9.259318 1.529898 2.464510 0.000000 7.343577 2.501397 3.479973 5.592728 3.598126 1.243620 5.790323 1.424274 4.741414 5.543454 6.388903 6.795630 3.400828 6.096840 8.177121 7.659712 9.461719 8.627044 2.476829 1.535188 2.416913 0.000000 4.008723 2.459789 3.274402 2.658358 4.735033 4.779942 2.136234 3.872227 1.102584 2.235464 3.392110 3.320062 2.145964 2.704426 5.161372 5.586848 6.350505 5.250270 6.132124 6.137492 4.766300 4.778335 0.000000 5.582534 2.817340 3.441508 5.047962 2.968124 5.737365 3.319514 3.712876 2.227749 1.101666 2.228827 3.419271 2.626358 4.590998 7.030390 7.475318 7.873316 7.489909 5.231568 5.937191 3.705809 5.100696 2.781200 0.000000 4.861355 3.839069 4.371294 4.596780 4.744374 6.693123 2.825943 5.063615 2.177665 1.104436 2.202514 2.861466 3.430451 4.018469 6.284568 7.057438 7.052101 6.509096 6.887820 7.395956 5.360679 6.328288 2.414385 1.793464 0.000000 4.938379 5.137544 4.569712 5.628424 5.035507 7.925020 3.310291 6.028727 3.408987 2.217759 1.102394 2.212693 4.232999 4.620883 6.450178 7.218121 6.767185 7.139197 7.351410 8.145197 5.915162 7.353354 4.244477 2.742772 2.474289 0.000000 4.652546 4.114076 3.031913 5.048635 3.848256 6.648786 2.896569 4.753197 2.859774 2.189555 1.104079 2.191513 3.044239 4.161174 6.129318 6.525970 6.616956 7.032523 5.918996 6.686748 4.587846 6.002832 3.924101 2.461778 3.094158 1.786140 0.000000 2.834298 5.505512 4.684573 4.116899 6.481728 7.953991 2.134986 6.649753 3.156337 2.985885 2.218256 1.106595 4.339955 2.939359 4.255946 5.305971 4.512258 4.855696 8.425440 8.829026 7.010590 7.738795 3.773371 4.033607 2.999118 2.438568 3.080095 0.000000 2.650012 5.244806 3.707315 4.049545 5.944087 7.400347 2.138567 6.117759 3.261242 3.376415 2.225024 1.102564 3.845075 2.846436 4.047816 4.664484 4.271850 5.124088 7.636602 8.045143 6.379840 7.108884 4.178136 4.226148 3.924450 2.807442 2.413829 1.785960 0.000000 2.808729 5.966188 4.813840 2.427291 8.124328 6.263763 4.106637 6.715186 4.950458 6.353398 6.322009 5.111036 4.985017 2.831063 2.191030 1.101070 3.506863 2.796164 8.572998 8.042593 7.753607 6.801589 5.027010 7.108584 6.796148 7.261377 6.464858 5.509092 4.922150 0.000000 3.460726 7.694744 6.338441 4.002670 9.702530 8.003931 5.369396 8.437716 6.454281 7.724339 7.450658 6.065349 6.610710 4.101287 2.174605 1.105528 2.803312 2.842110 10.203659 9.707373 9.401017 8.532235 6.594916 8.570425 8.105010 8.272031 7.613226 6.274886 5.679641 1.793953 0.000000 2.712601 6.657627 4.937633 3.556369 8.308556 7.231037 4.314967 7.301230 5.425966 6.585490 6.126558 4.844039 5.415712 3.314658 2.188142 1.104387 2.779289 3.519890 8.898398 8.585305 8.089879 7.531741 5.831160 7.366820 7.139002 6.975180 6.119475 5.270946 4.283535 1.795473 1.790618 0.000000 3.371463 8.864378 7.453448 5.099594 10.615167 9.881279 5.643967 9.810359 7.022859 7.920842 7.341738 5.801077 7.613628 4.628185 2.177116 2.821292 1.104695 2.819599 11.636405 11.422324 10.608122 10.227979 7.268606 8.929317 8.097003 7.871016 7.697802 5.599151 5.358039 3.830696 2.625574 3.161987 0.000000 2.604102 7.954832 6.273066 4.734711 9.336445 9.219727 4.651654 8.818002 6.083737 6.819946 6.005754 4.526003 6.578660 3.938481 2.186335 2.774942 1.103700 3.507092 10.472038 10.439607 9.435034 9.366326 6.575705 7.780992 7.144134 6.517800 6.226575 4.480601 3.861743 3.783723 3.132085 2.549223 1.793342 0.000000 2.602060 8.214817 6.951859 4.734245 9.812496 9.731702 4.659087 9.290308 6.085792 6.725063 6.080525 4.546647 6.945932 3.942449 2.187033 3.507510 1.103801 2.777139 11.174895 11.151337 9.986728 9.935462 6.377660 7.788400 6.768336 6.453585 6.597676 4.105365 4.246105 4.351808 3.822532 3.781817 1.793607 1.791252 0.000000 2.711815 7.389964 6.801849 3.556798 9.555454 8.712700 4.340496 8.612404 5.437436 6.350963 6.310824 4.898009 6.439625 3.330308 2.188716 3.520195 2.778786 1.104677 10.782658 10.542112 9.570336 9.137281 5.274524 7.392796 6.192465 6.836504 7.008355 4.474372 5.098161 3.800321 3.852883 4.354858 3.158933 3.782256 2.551041 0.000000 3.460339 8.094268 7.321582 4.002599 10.382883 8.863211 5.381755 9.164915 6.459844 7.602485 7.544230 6.091724 7.151767 4.108843 2.175252 2.842793 2.803532 1.105526 11.263650 10.825888 10.218616 9.445603 6.300237 8.583767 7.611815 8.200431 8.069727 5.882802 6.078542 3.178825 2.673307 3.853483 2.624090 3.821703 3.135298 1.789969 0.000000 2.807269 6.454598 6.007986 2.425873 8.896875 7.292494 4.121499 7.576965 4.956849 6.209852 6.427562 5.140647 5.657993 2.840553 2.190315 2.794573 3.506260 1.101236 9.767101 9.315927 8.692232 7.877982 4.648281 7.123680 6.222532 7.182443 6.977222 5.075046 5.360780 2.573587 3.176791 3.798226 3.828995 4.350624 3.785464 1.797227 1.794069 0.000000 9.560464 4.387189 5.202242 8.252571 2.856243 4.426323 7.656562 3.100642 6.488351 6.537345 7.212531 8.177946 5.248155 8.405086 10.660208 10.287038 11.742993 11.284871 1.103246 2.229995 2.157077 3.250954 6.786347 5.655335 7.351149 7.882988 6.583127 9.148573 8.471967 9.593055 11.247936 9.956027 12.634290 11.463235 12.099599 11.648423 12.204511 10.659150 0.000000 8.776328 4.389017 4.332310 7.729352 2.847347 4.403877 7.094064 3.097117 6.184174 6.359096 6.702379 7.520418 4.783429 7.773324 9.820606 9.323258 10.794543 10.641998 1.103144 2.227802 2.151901 3.234496 6.698126 5.646153 7.336628 7.444726 5.893805 8.575928 7.595506 8.726873 10.259420 8.842862 11.656148 10.390847 11.239301 11.086575 11.519389 10.127643 1.776718 0.000000 8.702203 4.416191 4.565439 7.211165 4.413809 2.835676 7.334830 3.103946 6.470781 7.160768 7.708291 8.156435 4.975296 7.620663 9.455942 8.702101 10.623303 10.119633 2.227614 1.102865 3.234266 2.153936 6.718007 6.650944 8.078570 8.643125 7.065164 9.197757 8.237732 7.919728 9.497830 8.364028 11.338140 10.355277 11.218090 10.736351 10.863503 9.459641 2.992635 2.410777 0.000000 9.471549 4.392837 5.381192 7.746409 4.410327 2.848653 7.859271 3.088660 6.740712 7.300357 8.138666 8.747513 5.403673 8.242279 10.304141 9.707961 11.565656 10.770774 2.228878 1.103170 3.227411 2.157996 6.782731 6.641237 8.071543 9.007075 7.634916 9.714117 9.034823 8.844852 10.538506 9.515450 12.321401 11.412461 12.059129 11.292211 11.564783 10.003109 2.415443 3.000522 1.776724 0.000000 0.5364501 0.1403408 0.1217541 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= 248 249 249 249 250 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12539 LenP2D= 38912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.03D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1104.26928110103 -1104.22749612927 0.041784971753 -1104.43493089742 -0.207434768151 -1100.88118485679 3.553746040631 -1104.71802010145 -3.836835244651 -1104.74671224378 -0.028692142331 -1104.87722379392 -0.130511550139 -1104.93332871914 -0.056104925221 -1104.93923294836 -0.005904229222 -1104.94037444628 -0.001141497916 -1104.94041625084 -0.000041804564 -1104.94042593395 -0.000009683109 -1104.94060145957 -0.000175525617 -1104.94060011275 0.000001346820 -1104.94060221476 -0.000002102015 -1104.94060226459 -0.000000049830 -1104.94060233045 -0.000000065862 -1104.94060233426 -0.000000003813 -1104.94060233472 -0.000000000456 -1104.94060233473 -0.000000000013 -1104.94060233475 -0.000000000014 -1104.94060233 21 1.101708844250e+03 -6.487308022899e+03 2.329547834163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21879843e-01 -6.08774391e-01 -4.24240768e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 7 7 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 0.002396815 -0.041374336 -0.016658321 0.024558793 0.006881358 0.028954017 0.011264057 0.009026875 -0.025736708 0.027666210 0.028994094 0.027961001 0.000841223 -0.046799828 0.006641657 -0.034029171 0.019126794 0.017851404 -0.013386269 0.000836561 0.001416309 -0.022632631 -0.020254671 0.018935578 -0.010600111 0.015399909 0.013437273 0.003213557 -0.013650578 0.004113146 0.004363807 -0.003342085 -0.008457924 -0.015025042 -0.001771117 -0.006323225 -0.027574871 -0.011520164 -0.009468331 0.013257524 -0.034047626 -0.009995916 -0.013405181 0.036916937 0.008786986 -0.000706245 0.018009683 -0.008284580 0.001252371 -0.011312366 -0.004403632 -0.011154023 0.007453891 0.013788651 0.006810929 0.011551606 -0.003387714 0.012885161 0.000844337 -0.005535853 0.033017170 0.003287567 -0.021360228 0.012995315 0.037790730 -0.014934071 0.004148748 0.001410030 0.005812100 0.005529290 0.000111782 0.002283850 -0.000753361 -0.000391866 0.006011800 -0.001791788 -0.005219576 0.000103628 0.002457960 0.000643993 -0.004531307 -0.008521930 -0.006273357 -0.000807758 -0.003031083 -0.000058064 -0.004901500 0.003044386 -0.003651864 0.005002942 -0.006502742 0.002738827 -0.003208520 0.000420764 -0.002343766 -0.006392865 -0.000659285 0.004989695 0.001865325 0.001967938 0.000515218 -0.006332992 -0.003248466 -0.004307607 0.004178321 -0.003918495 -0.005988440 0.001385128 -0.007178275 0.002027136 -0.001348552 0.006585726 0.000027554 -0.002448382 0.006000786 -0.004297928 -0.000437422 0.003298605 -0.005169829 -0.003653832 -0.003197651 0.006115237 -0.001569750 -0.000660517 0.007075254 0.001650266 0.046799828 0.013535635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.97969091810 -1104.97973783772 -0.000046919617 -1104.97974525424 -0.000007416525 -1104.97972718808 0.000018066165 -1104.97974651823 -0.000019330154 -1104.97974729247 -0.000000774241 -1104.97974735320 -0.000000060722 -1104.97974736592 -0.000000012726 -1104.97974736608 -0.000000000156 -1104.97974736614 -0.000000000060 -1104.97974736620 -0.000000000060 -1104.97974737 11 1.099956369770e+03 -6.385540882664e+03 2.280003643416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.860545 -18.795424 -18.786834 -18.778196 -18.773706 -18.733470 -14.113526 -14.034148 -10.050580 -10.040102 -10.037649 -10.033824 -9.971536 -9.968949 -9.943212 -9.941719 -9.938064 -9.919341 -9.910424 -9.885715 -9.879262 -9.877647 -1.065225 -0.999655 -0.992444 -0.980708 -0.971188 -0.914531 -0.876326 -0.863767 -0.750054 -0.738044 -0.718176 -0.699363 -0.658998 -0.621904 -0.621114 -0.618706 -0.598308 -0.590517 -0.553093 -0.537060 -0.500673 -0.488510 -0.483733 -0.462011 -0.446809 -0.441345 -0.429830 -0.424303 -0.414981 -0.410987 -0.404886 -0.400284 -0.395718 -0.392133 -0.390382 -0.381513 -0.378215 -0.375692 -0.373528 -0.369427 -0.361661 -0.355703 -0.349625 -0.340598 -0.331581 -0.325562 -0.322827 -0.320240 -0.316924 -0.309198 -0.300465 -0.300206 -0.299377 -0.283743 -0.269630 -0.253543 -0.250580 -0.238884 -0.227571 -0.213906 -0.208030 -0.082062 -0.073229 -0.033869 -0.020731 -0.001456 0.049978 0.064604 0.072874 0.081433 0.083037 0.088160 0.096654 0.102010 0.105867 0.112089 0.115600 0.118779 0.125553 0.127384 0.128380 0.131964 0.137251 0.138812 0.140523 0.143031 0.162511 0.167082 0.173163 0.176620 0.180174 0.183127 0.187156 0.193372 0.201410 0.203795 0.208460 0.209444 0.216527 0.220905 0.226807 0.229881 0.235760 0.239153 0.246267 0.246738 0.258267 0.260458 0.269778 0.278007 0.281219 0.286341 0.287749 0.292772 0.302191 0.304662 0.310321 0.324709 0.328325 0.336155 0.336246 0.345141 0.360558 0.366149 0.367219 0.373180 0.375549 0.376419 0.380305 0.384804 0.385934 0.394965 0.408921 0.420046 0.428641 0.432098 0.449349 0.459228 0.467885 0.470859 0.473527 0.493660 0.498561 0.504189 0.506202 0.524967 0.534382 0.537810 0.561041 0.572241 0.582766 0.594762 0.619264 0.647076 0.661743 0.679204 0.699308 0.707748 0.720422 0.740490 0.751114 0.766314 0.791565 0.806704 0.819201 0.830469 0.841568 0.857571 0.861672 0.872819 0.881224 0.895860 0.902330 0.906846 0.915067 0.924335 0.947513 0.953303 0.960203 0.967305 0.980380 0.988970 0.997518 1.005128 1.028517 1.030763 1.043196 1.062955 1.074803 1.083576 1.097895 1.099820 1.119985 1.137551 1.143040 1.148330 1.176734 1.187476 1.187660 1.202188 1.237781 1.255684 1.258713 1.273773 1.293509 1.335537 1.358854 1.390530 1.447756 1.531783 1.632030 1.665841 1.691355 1.731071 1.741125 1.808035 22.318995 22.366506 22.414391 22.424781 22.494380 22.519203 22.546969 22.595459 22.612754 22.627598 22.631601 22.635161 22.648796 22.654835 31.405130 31.526640 41.489677 41.503033 41.525384 41.531820 41.566285 41.576690 29.115636 29.116159 29.115756 29.117071 29.116887 29.117332 22.044695 22.045258 15.955677 15.957215 15.957459 15.958429 15.957442 15.962835 15.956052 15.956026 15.958910 15.956953 15.957413 15.955585 15.955742 15.955725 2.391447 2.584050 2.416900 2.667177 2.811942 2.692976 1.974420 2.156506 1.582296 1.605852 1.589449 1.599047 1.848001 1.379362 1.739123 1.346866 1.770129 1.610844 1.418079 1.758422 1.497565 1.464963 1.359722 1.354991 1.528736 2.063271 1.592236 1.542048 1.711939 1.500744 1.806732 1.245844 1.287344 1.680305 1.303488 1.526929 1.543223 1.924661 1.969058 1.465413 1.447558 1.816247 1.654683 1.195471 1.227011 1.437076 1.391122 1.611257 1.087119 1.263969 1.347847 1.903399 1.955879 1.952955 2.320099 2.339719 2.365397 2.317194 2.417710 2.408606 2.015509 2.201754 2.314034 2.271668 3.164447 2.397605 2.181208 1.708983 1.218179 1.347969 1.432838 1.362804 1.796987 1.449161 1.241704 2.269358 1.251834 1.210690 1.402431 1.241836 1.230255 1.867771 1.620515 1.664235 1.680334 1.689291 1.233929 0.942084 0.923475 1.099447 1.289519 1.339310 1.576297 1.359192 1.705208 1.142535 1.252119 1.371755 1.737211 1.702483 1.678838 1.703249 1.329847 1.630215 1.480130 1.698432 1.771536 1.732899 1.643528 1.558788 1.732410 1.607475 1.342300 1.561898 1.422335 1.788468 1.706912 1.532642 2.348395 1.609488 2.189342 1.971813 1.686537 1.852563 1.837140 1.672599 1.021004 2.037562 2.239964 2.243602 1.352370 2.549492 2.296401 2.582129 1.916085 2.436940 2.427694 2.632723 2.455610 2.392349 2.312903 2.737041 2.438467 2.692789 2.410732 2.335283 1.977459 2.075523 2.358790 1.812821 1.888038 2.494679 2.147933 2.578720 2.354933 2.249831 2.336870 2.494101 2.690127 2.719190 2.649402 2.641698 2.658278 2.618272 2.642312 2.589136 2.979695 2.764365 2.803792 2.999915 2.837662 2.779775 2.864203 2.854125 2.931112 2.837431 2.993630 3.046050 2.948952 2.961137 2.904955 2.922378 2.970688 2.869513 2.766344 2.642122 2.990594 2.756885 2.646983 2.741399 2.622539 2.574908 2.763329 2.685180 2.644209 2.725845 2.818942 2.687403 2.704804 2.847449 2.956150 2.639868 2.687364 3.006694 3.316615 3.744499 3.238964 2.811202 3.140415 3.851880 5.117891 5.153333 5.177726 5.312632 5.278062 5.388648 57.409656 57.403412 57.398236 57.406977 57.416252 57.411308 57.401571 57.404321 57.392069 57.378030 57.398317 57.369578 57.394770 57.373779 80.074679 80.073391 105.844671 105.843907 105.844031 105.841060 105.843485 105.842836 1.099956369770D+03 PT4679.600S 2017-07-30T08:24:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O N N 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 -0.293880 -0.155581 -0.184639 -0.275882 -0.172986 -0.153461 -0.190673 -0.065883 -0.251591 -0.481574 -0.475626 -0.367084 0.297072 0.338426 0.370096 -0.759889 -0.735823 -0.762070 -0.517799 -0.518295 0.175870 0.181278 0.314948 0.265384 0.242612 0.240428 0.250291 0.228218 0.254247 0.287085 0.212244 0.224487 0.215140 0.227130 0.224352 0.217806 0.214490 0.284519 0.270921 0.276908 0.277882 0.270901 0.00000 -18.73347 -14.11353 -14.03415 -10.05058 -10.04010 -10.03765 -10.03382 -9.97154 -9.96895 -9.94321 -9.94172 -9.93806 -9.91934 -9.91042 -9.88571 -9.87926 -9.87765 -1.06522 -0.99965 -0.99244 -0.98071 -0.97119 -0.91453 -0.87633 -0.86377 -0.75005 -0.73804 -0.71818 -0.69936 -0.65900 -0.62190 -0.62111 -0.61871 -0.59831 -0.59052 -0.55309 -0.53706 -0.50067 -0.48851 -0.48373 -0.46201 -0.44681 -0.44134 -0.42983 -0.42430 -0.41498 -0.41099 -0.40489 -0.40028 -0.39572 -0.39213 -0.39038 -0.38151 -0.37822 -0.37569 -0.37353 -0.36943 -0.36166 -0.35570 -0.34962 -0.34060 -0.33158 -0.32556 -0.32283 -0.32024 -0.31692 -0.30920 -0.30046 -0.30021 -0.29938 -0.28374 -0.26963 -0.25354 -0.25058 -0.23888 -0.22757 -0.21391 -0.20803 -0.08206 -0.07323 -0.03387 -0.02073 -0.00146 0.04998 0.06460 0.07287 0.08143 0.08304 0.08816 0.09665 0.10201 0.10587 0.11209 0.11560 0.11878 0.12555 0.12738 0.12838 0.13196 0.13725 0.13881 0.14052 0.14303 0.16251 0.16708 0.17316 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126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85931 0.94346 0.91909 1.01798 1.17035 1.23117 0.22324 0.39420 0.43769 1.13264 0.85891 0.97203 0.94682 0.92021 1.27354 1.14425 0.17023 0.42206 0.35654 1.13256 0.85908 0.98350 0.84713 1.24906 1.05785 1.06502 0.41324 0.34807 0.21407 1.13250 0.85920 0.96865 0.86622 1.23486 1.08459 1.06766 0.42568 0.30014 0.36564 1.13254 0.85914 0.97905 0.85188 1.21613 1.04317 1.11271 0.40639 0.21885 0.38284 1.13256 0.85911 0.98300 0.84640 1.17305 1.15060 1.04454 0.35420 0.30376 0.31997 1.15915 0.83109 0.81597 0.70046 0.97372 1.00130 1.11958 0.15108 0.13872 0.30681 1.15941 0.83077 0.85105 0.67808 0.92279 1.00104 1.08174 0.20696 0.09187 0.30072 1.17433 0.81404 0.73272 0.63402 0.77896 0.89574 0.93467 0.00513 0.05725 0.18202 1.17430 0.81416 0.72453 0.66224 0.94569 0.81708 0.89520 0.23999 0.07818 0.11609 1.17427 0.81425 0.72343 0.63890 0.85826 0.91929 0.88927 0.10207 0.22208 0.13046 1.17435 0.81427 0.73720 0.61151 0.92093 0.79397 0.90968 0.10844 0.08088 0.19371 1.17479 0.81371 0.82092 0.26371 0.80427 0.75514 0.83443 0.05601 0.13535 0.05849 1.17448 0.81430 0.79944 0.13683 0.81478 0.86146 0.80568 0.06444 0.07527 0.12766 1.17462 0.81394 0.75711 0.43840 0.76431 0.78029 0.90995 0.00593 0.01026 0.00121 1.17422 0.81430 0.72467 0.70098 0.92794 0.87345 0.91950 0.20276 0.15758 0.21458 1.17425 0.81424 0.72707 0.69723 0.88828 0.91578 0.90904 0.17152 0.20362 0.20419 1.17423 0.81430 0.72479 0.70019 0.93034 0.92470 0.86483 0.22022 0.22522 0.13408 1.17422 0.81425 0.72560 0.65380 0.90511 0.85266 0.93620 0.16905 0.05318 0.21600 1.17423 0.81425 0.72626 0.65116 0.88671 0.89277 0.91288 0.15084 0.10241 0.18906 1.17459 0.81412 0.80037 0.22230 0.83900 0.86398 0.76554 0.10899 0.04692 0.13641 1.17459 0.81414 0.80015 0.22420 0.85937 0.81810 0.79105 0.11217 0.07348 0.12893 0.50803 0.17719 0.50957 0.21483 0.51314 0.24846 0.51322 0.25200 0.51274 0.23764 0.51445 0.25557 0.51368 0.23668 0.50593 0.21919 0.50898 0.28357 0.50923 0.27068 0.50898 0.28605 0.50965 0.26343 0.50973 0.26512 0.50953 0.27429 0.50897 0.28210 0.50600 0.22073 0.50635 0.22462 0.50588 0.22335 0.50604 0.22249 0.50648 0.22461 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 H H H H H H H H H H H H H H H H H H H H -0.328864 -0.197222 -0.169569 -0.305141 -0.202708 -0.167188 -0.197877 -0.124421 -0.208878 -0.467457 -0.472269 -0.344934 0.283182 0.325657 0.343973 -0.709982 -0.705205 -0.712902 -0.500069 -0.500566 0.227773 0.203810 0.314778 0.275602 0.238399 0.234779 0.249627 0.229987 0.249643 0.274881 0.207449 0.220085 0.204968 0.226923 0.225154 0.216179 0.208931 0.273274 0.269034 0.270777 0.271467 0.268919 0.00000 3.18016553e-01 -9.34013690e-01 -7.23607195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8083 -2.3740 -1.8392 3.1100 -93.1737 -132.4854 -131.2034 7.7250 -3.9008 -9.9294 25.7805 -13.5312 -12.2493 7.7250 -3.9008 -9.9294 137.7107 -63.8029 -5.5842 -27.6900 72.7011 -30.8183 15.5913 -16.9695 -14.0987 -17.7406 -7596.2321 -2087.2203 -640.9803 166.4838 -61.6119 13.4896 -106.2596 18.4956 -62.5795 -1839.1679 -1587.3890 -463.8377 -110.8094 -14.5510 19.4326 0 -1104.9797474 6.75E-9 5.894E-5 19.1671504,-10.0601297,-9.1070207,5.7433628,-2.9001702,-7.3822518 C01 [X(C14H20N2O6)] 0.3180166 -0.9340137 -0.7236072 @ -0.000147610 -0.000039118 -0.000112313 -0.000101060 0.000011558 -0.000064353 -0.000032237 0.000011712 0.000048478 -0.000040205 0.000028084 -0.000032751 0.000022939 0.000157633 0.000056548 0.000006521 -0.000077283 -0.000067841 0.000006391 0.000076525 -0.000039664 -0.000118746 -0.000046699 0.000050099 -0.000069055 -0.000008021 0.000042035 0.000038512 -0.000006330 -0.000050830 0.000034570 -0.000027480 0.000028876 -0.000059777 0.000012179 0.000012464 0.000198929 -0.000028500 0.000004788 0.000163626 -0.000040584 0.000171185 0.000055646 0.000037689 0.000043491 -0.000003461 0.000055211 0.000032111 -0.000028919 -0.000018264 -0.000022980 0.000017431 0.000064134 0.000012644 -0.000000947 0.000051465 0.000080606 -0.000078028 -0.000075285 -0.000054779 0.000047028 -0.000256527 -0.000121618 0.000071163 0.000225146 0.000065566 -0.000008918 0.000025036 -0.000004756 -0.000000865 0.000005805 0.000031346 -0.000014841 -0.000010932 0.000032022 0.000001160 0.000004470 0.000005867 0.000004886 -0.000002690 -0.000004036 -0.000017692 0.000001695 -0.000001353 0.000010113 -0.000019674 -0.000000862 0.000013619 -0.000015147 -0.000012655 -0.000008127 -0.000014726 -0.000026591 0.000001719 -0.000019440 -0.000040709 0.000005695 -0.000002681 -0.000003228 0.000007408 -0.000009155 -0.000014506 -0.000007520 -0.000012710 0.000000146 -0.000022393 -0.000026925 0.000002945 -0.000011442 -0.000010729 -0.000019198 0.000004550 -0.000012689 -0.000010754 0.000011820 -0.000016100 -0.000032926 -0.000002362 -0.000015211 -0.000014822 0.000039453 0.000032879 0.000016735 0.000011025 0.000011680 0.000015573 292.1595999999998 AuxInfo=1/0/N:16,17,18,11,10,19,20,12,9,21,22,13,14,15,7,8,5,6,3,4,1,2/E:(1,2,3)(6,7)(10,11)(17,18)/CRV:10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:42OOO1O1O1O1NNCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s9;s10;s7s11;s2s3s9;s1s4s7;s1;s15;s15;s15;;s19;s5s8s19;s6s8s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000102995 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1595999999998 0 1 AuxInfo=1/0/N:16,17,18,11,10,19,20,12,9,21,22,13,14,15,7,8,5,6,3,4,1,2/E:(1,2,3)(6,7)(10,11)(17,18)/CRV:10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:42OOO1O1O1O1NNCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s9;s10;s7s11;s2s3s9;s1s4s7;s1;s15;s15;s15;;s19;s5s8s19;s6s8s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23643.inp" -scrdir="/scratch/" chk=000102995-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 000102995 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000074 0.070002 0.025916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.725461e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.6011359833 260 608 260 83 83 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 0 292.1595999999998 AuxInfo=1/0/N:16,17,18,11,10,19,20,12,9,21,22,13,14,15,7,8,5,6,3,4,1,2/E:(1,2,3)(6,7)(10,11)(17,18)/CRV:10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:42OOO1O1O1O1NNCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s9;s10;s7s11;s2s3s9;s1s4s7;s1;s15;s15;s15;;s19;s5s8s19;s6s8s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.642576 0.000000 4.447699 2.372483 0.000000 2.378677 4.095706 3.658267 0.000000 7.387928 2.860519 3.397448 6.507812 0.000000 7.181790 2.935188 3.916384 5.188320 4.713960 0.000000 2.275997 3.700699 2.933033 2.329445 5.302902 5.883998 0.000000 6.699221 1.422338 2.695003 5.185022 2.365300 2.378368 4.863347 0.000000 3.659551 2.403985 2.512074 2.821272 4.185596 4.944547 1.465286 3.687080 0.000000 4.593813 3.128201 3.356114 4.288390 3.870632 6.004420 2.371756 4.245966 1.562539 0.000000 4.220408 4.203239 3.504306 4.677309 4.430422 6.907904 2.379884 5.119009 2.438694 1.550948 0.000000 2.740541 4.674512 3.625831 3.716868 5.561779 7.076649 1.486195 5.715082 2.469076 2.447109 1.549538 0.000000 4.382110 1.467704 1.231015 3.257444 3.256422 3.754543 2.479208 2.398718 1.531832 2.526412 3.177462 3.405878 0.000000 1.397527 4.326171 3.479215 1.263612 6.326992 5.923430 1.381524 5.447947 2.467947 3.684913 3.729782 2.558635 3.181145 0.000000 1.525866 6.747208 5.549412 2.926230 8.690848 7.825177 3.712205 7.743598 4.986661 6.060016 5.744050 4.257988 5.568982 2.529678 0.000000 2.503442 6.682254 5.293892 3.072439 8.639667 7.222514 4.291142 7.459739 5.380693 6.638019 6.368996 5.017554 5.547333 3.058112 1.541613 0.000000 2.378067 7.966262 6.548996 4.376032 9.622641 9.205953 4.620046 8.940924 6.033604 6.860265 6.242861 4.701624 6.678382 3.716990 1.538338 2.547259 0.000000 2.502578 7.120680 6.396100 3.072090 9.367757 8.128379 4.305792 8.241912 5.386964 6.501529 6.473714 5.047963 6.157635 3.067563 1.541883 2.565114 2.547102 0.000000 8.637713 3.715846 4.233075 7.360458 2.515991 3.695559 6.843553 2.351266 5.772034 5.992354 6.583868 7.413828 4.416152 7.514821 9.689945 9.255167 10.768353 10.367802 0.000000 8.579438 3.728329 4.378756 7.003706 3.691725 2.511195 6.995812 2.349147 5.962183 6.541437 7.250638 7.826196 4.541519 7.403626 9.443459 8.847110 10.648216 10.015366 1.553914 0.000000 7.458195 2.466068 3.196766 6.270266 1.249463 3.598253 5.506108 1.417902 4.361973 4.474966 5.150105 6.041181 3.137008 6.311907 8.623719 8.387151 9.682026 9.259318 1.529898 2.464509 0.000000 7.343578 2.501398 3.479974 5.592729 3.598126 1.243620 5.790324 1.424275 4.741415 5.543455 6.388903 6.795630 3.400828 6.096841 8.177122 7.659713 9.461720 8.627044 2.476829 1.535187 2.416913 0.000000 4.008723 2.459789 3.274401 2.658358 4.735033 4.779942 2.136235 3.872227 1.102585 2.235464 3.392110 3.320062 2.145964 2.704426 5.161373 5.586848 6.350505 5.250271 6.132124 6.137491 4.766299 4.778335 0.000000 5.582534 2.817341 3.441508 5.047962 2.968125 5.737366 3.319513 3.712876 2.227749 1.101666 2.228826 3.419270 2.626359 4.590998 7.030390 7.475318 7.873315 7.489909 5.231568 5.937191 3.705810 5.100697 2.781200 0.000000 4.861355 3.839070 4.371294 4.596780 4.744374 6.693124 2.825942 5.063616 2.177665 1.104436 2.202514 2.861466 3.430452 4.018469 6.284568 7.057438 7.052101 6.509097 6.887821 7.395956 5.360679 6.328289 2.414385 1.793464 0.000000 4.938379 5.137545 4.569712 5.628424 5.035507 7.925020 3.310291 6.028728 3.408987 2.217759 1.102395 2.212693 4.233000 4.620883 6.450178 7.218122 6.767185 7.139197 7.351410 8.145197 5.915163 7.353355 4.244477 2.742772 2.474289 0.000000 4.652545 4.114077 3.031913 5.048635 3.848257 6.648786 2.896569 4.753197 2.859774 2.189555 1.104079 2.191513 3.044239 4.161174 6.129318 6.525970 6.616956 7.032523 5.918996 6.686748 4.587847 6.002833 3.924101 2.461778 3.094159 1.786140 0.000000 2.834297 5.505512 4.684572 4.116898 6.481728 7.953991 2.134985 6.649753 3.156336 2.985885 2.218256 1.106595 4.339955 2.939358 4.255946 5.305970 4.512258 4.855695 8.425440 8.829025 7.010590 7.738796 3.773370 4.033606 2.999117 2.438569 3.080095 0.000000 2.650011 5.244806 3.707315 4.049545 5.944087 7.400347 2.138566 6.117759 3.261241 3.376415 2.225024 1.102564 3.845075 2.846435 4.047816 4.664483 4.271850 5.124088 7.636602 8.045142 6.379839 7.108884 4.178136 4.226148 3.924450 2.807442 2.413829 1.785961 0.000000 2.808730 5.966188 4.813840 2.427292 8.124328 6.263763 4.106638 6.715187 4.950458 6.353399 6.322010 5.111036 4.985018 2.831063 2.191029 1.101070 3.506863 2.796163 8.572999 8.042593 7.753607 6.801590 5.027011 7.108585 6.796148 7.261378 6.464859 5.509092 4.922150 0.000000 3.460726 7.694743 6.338440 4.002670 9.702529 8.003931 5.369396 8.437716 6.454281 7.724339 7.450658 6.065349 6.610710 4.101287 2.174605 1.105528 2.803312 2.842110 10.203659 9.707372 9.401017 8.532235 6.594916 8.570425 8.105010 8.272031 7.613226 6.274886 5.679641 1.793952 0.000000 2.712601 6.657628 4.937634 3.556370 8.308556 7.231038 4.314967 7.301231 5.425966 6.585491 6.126558 4.844039 5.415712 3.314658 2.188142 1.104387 2.779289 3.519889 8.898398 8.585305 8.089879 7.531741 5.831161 7.366820 7.139002 6.975181 6.119475 5.270946 4.283534 1.795474 1.790618 0.000000 3.371464 8.864379 7.453449 5.099594 10.615168 9.881280 5.643967 9.810359 7.022859 7.920842 7.341738 5.801077 7.613629 4.628185 2.177117 2.821292 1.104696 2.819599 11.636406 11.422324 10.608123 10.227980 7.268607 8.929317 8.097003 7.871017 7.697802 5.599151 5.358039 3.830696 2.625575 3.161987 0.000000 2.604102 7.954832 6.273067 4.734711 9.336445 9.219728 4.651654 8.818003 6.083737 6.819946 6.005755 4.526004 6.578661 3.938481 2.186335 2.774941 1.103700 3.507092 10.472039 10.439607 9.435035 9.366326 6.575705 7.780992 7.144134 6.517801 6.226575 4.480602 3.861743 3.783723 3.132085 2.549222 1.793342 0.000000 2.602060 8.214817 6.951859 4.734245 9.812496 9.731702 4.659087 9.290308 6.085791 6.725063 6.080525 4.546647 6.945932 3.942449 2.187034 3.507510 1.103802 2.777139 11.174895 11.151336 9.986728 9.935462 6.377660 7.788399 6.768336 6.453585 6.597676 4.105365 4.246106 4.351808 3.822532 3.781817 1.793607 1.791252 0.000000 2.711815 7.389965 6.801848 3.556797 9.555454 8.712700 4.340496 8.612405 5.437436 6.350964 6.310824 4.898008 6.439626 3.330308 2.188716 3.520195 2.778786 1.104678 10.782658 10.542112 9.570336 9.137281 5.274524 7.392796 6.192464 6.836504 7.008355 4.474371 5.098160 3.800321 3.852883 4.354857 3.158933 3.782256 2.551040 0.000000 3.460339 8.094268 7.321582 4.002599 10.382884 8.863211 5.381755 9.164915 6.459844 7.602485 7.544230 6.091724 7.151768 4.108843 2.175252 2.842793 2.803532 1.105525 11.263650 10.825888 10.218616 9.445604 6.300237 8.583767 7.611815 8.200432 8.069727 5.882802 6.078542 3.178825 2.673307 3.853483 2.624090 3.821703 3.135298 1.789969 0.000000 2.807269 6.454597 6.007986 2.425873 8.896875 7.292494 4.121499 7.576965 4.956849 6.209852 6.427562 5.140647 5.657993 2.840553 2.190315 2.794573 3.506260 1.101237 9.767101 9.315926 8.692232 7.877982 4.648281 7.123680 6.222532 7.182443 6.977222 5.075046 5.360780 2.573588 3.176791 3.798226 3.828995 4.350624 3.785464 1.797227 1.794069 0.000000 9.560464 4.387189 5.202242 8.252572 2.856242 4.426322 7.656562 3.100641 6.488351 6.537345 7.212531 8.177946 5.248154 8.405086 10.660207 10.287038 11.742993 11.284871 1.103246 2.229995 2.157077 3.250954 6.786347 5.655336 7.351150 7.882988 6.583127 9.148573 8.471966 9.593055 11.247935 9.956028 12.634291 11.463236 12.099599 11.648423 12.204511 10.659150 0.000000 8.776328 4.389017 4.332310 7.729354 2.847347 4.403877 7.094064 3.097117 6.184175 6.359096 6.702379 7.520419 4.783430 7.773325 9.820606 9.323259 10.794543 10.641999 1.103144 2.227802 2.151902 3.234496 6.698126 5.646154 7.336629 7.444727 5.893806 8.575929 7.595506 8.726874 10.259421 8.842862 11.656149 10.390848 11.239302 11.086576 11.519390 10.127644 1.776719 0.000000 8.702204 4.416191 4.565440 7.211166 4.413809 2.835677 7.334830 3.103946 6.470782 7.160768 7.708291 8.156435 4.975296 7.620664 9.455942 8.702102 10.623304 10.119634 2.227614 1.102866 3.234266 2.153936 6.718007 6.650945 8.078571 8.643126 7.065164 9.197757 8.237732 7.919728 9.497831 8.364029 11.338141 10.355278 11.218091 10.736351 10.863503 9.459642 2.992634 2.410777 0.000000 9.471548 4.392836 5.381192 7.746409 4.410326 2.848652 7.859271 3.088659 6.740712 7.300356 8.138665 8.747512 5.403672 8.242279 10.304140 9.707961 11.565656 10.770774 2.228878 1.103170 3.227410 2.157995 6.782731 6.641237 8.071543 9.007074 7.634916 9.714116 9.034822 8.844852 10.538505 9.515450 12.321401 11.412461 12.059128 11.292211 11.564783 10.003108 2.415442 3.000522 1.776724 0.000000 C14H20N2O6 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 0 292.1595999999998 AuxInfo=1/0/N:16,17,18,11,10,19,20,12,9,21,22,13,14,15,7,8,5,6,3,4,1,2/E:(1,2,3)(6,7)(10,11)(17,18)/CRV:10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:42OOO1O1O1O1NNCCCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s9;s10;s7s11;s2s3s9;s1s4s7;s1;s15;s15;s15;;s19;s5s8s19;s6s8s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5364501 0.1403408 0.1217541 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12539 LenP2D= 38912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.03D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1104.33774761674 -1102.80752968250 1.530217934237 -1104.07314124307 -1.265611560569 -1104.88287122188 -0.809729978812 -1104.87058447312 0.012286748768 -1104.94377280418 -0.073188331066 -1104.97761269163 -0.033839887449 -1104.97960107914 -0.001988387507 -1104.97968033858 -0.000079259441 -1104.97972206247 -0.000041723893 -1104.97981107405 -0.000089011581 -1104.97980187038 0.000009203678 -1104.97981401398 -0.000012143604 -1104.97981378717 0.000000226806 -1104.97981411662 -0.000000329444 -1104.97981412820 -0.000000011584 -1104.97981412903 -0.000000000832 -1104.97981412916 -0.000000000124 -1104.97981412914 0.000000000013 -1104.97981413 19 1.099955971064e+03 -6.385540349097e+03 2.280003427920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.83D+02 6.72D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.89D+02 3.53D+00. 126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.12D-01 7.19D-02. 126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.77D-04 1.88D-03. 82 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 4.85D-08 1.38D-05. 11 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.64D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.35D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.510 1.622 190.542 3.415 5.924 140.959 300.235 7.574 360.009 1.663 30.883 266.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5192.300S 2017-07-30T08:46:21.000+02:00 -18.86054 -18.79543 -18.78684 -18.77819 -18.77371 -18.73348 -14.11352 -14.03416 -10.05059 -10.04010 -10.03765 -10.03383 -9.97154 -9.96895 -9.94322 -9.94172 -9.93807 -9.91935 -9.91043 -9.88571 -9.87926 -9.87766 -1.06522 -0.99966 -0.99245 -0.98071 -0.97119 -0.91454 -0.87633 -0.86377 -0.75006 -0.73805 -0.71818 -0.69936 -0.65900 -0.62190 -0.62111 -0.61871 -0.59831 -0.59052 -0.55309 -0.53706 -0.50068 -0.48851 -0.48373 -0.46201 -0.44681 -0.44134 -0.42983 -0.42430 -0.41498 -0.41099 -0.40489 -0.40029 -0.39572 -0.39213 -0.39038 -0.38152 -0.37822 -0.37569 -0.37353 -0.36943 -0.36166 -0.35570 -0.34963 -0.34060 -0.33158 -0.32556 -0.32283 -0.32024 -0.31693 -0.30920 -0.30047 -0.30021 -0.29938 -0.28374 -0.26963 -0.25354 -0.25058 -0.23889 -0.22757 -0.21392 -0.20803 -0.08206 -0.07323 -0.03387 -0.02073 -0.00146 0.04998 0.06460 0.07288 0.08143 0.08304 0.08816 0.09666 0.10201 0.10587 0.11209 0.11560 0.11878 0.12555 0.12738 0.12838 0.13197 0.13726 0.13881 0.14052 0.14303 0.16250 0.16708 0.17316 0.17662 0.18017 0.18312 0.18715 0.19338 0.20140 0.20380 0.20845 0.20944 0.21653 0.22091 0.22680 0.22988 0.23576 0.23916 0.24626 0.24673 0.25826 0.26046 0.26977 0.27801 0.28122 0.28634 0.28774 0.29277 0.30219 0.30465 0.31031 0.32469 0.32832 0.33615 0.33625 0.34515 0.36054 0.36614 0.36723 0.37318 0.37555 0.37642 0.38030 0.38480 0.38592 0.39496 0.40891 0.42005 0.42864 0.43211 0.44935 0.45923 0.46787 0.47085 0.47352 0.49367 0.49854 0.50418 0.50621 0.52493 0.53436 0.53779 0.56103 0.57224 0.58276 0.59474 0.61925 0.64706 0.66173 0.67920 0.69930 0.70775 0.72041 0.74050 0.75109 0.76631 0.79156 0.80670 0.81919 0.83046 0.84157 0.85756 0.86165 0.87282 0.88124 0.89586 0.90231 0.90685 0.91507 0.92433 0.94751 0.95329 0.96021 0.96730 0.98036 0.98898 0.99750 1.00513 1.02851 1.03077 1.04319 1.06295 1.07480 1.08358 1.09790 1.09981 1.11998 1.13755 1.14304 1.14833 1.17672 1.18748 1.18767 1.20219 1.23778 1.25568 1.25871 1.27376 1.29351 1.33555 1.35885 1.39053 1.44775 1.53178 1.63203 1.66584 1.69137 1.73107 1.74114 1.80802 22.31899 22.36650 22.41439 22.42478 22.49438 22.51920 22.54697 22.59546 22.61275 22.62760 22.63159 22.63516 22.64879 22.65483 31.40513 31.52663 41.48968 41.50303 41.52538 41.53182 41.56628 41.57668 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 H H H H H H H H H H H H H H H H H H H H -0.328896 -0.197218 -0.169522 -0.305114 -0.202733 -0.167194 -0.197985 -0.124414 -0.208983 -0.467443 -0.472264 -0.344755 0.283147 0.325592 0.343906 -0.710072 -0.705153 -0.712905 -0.500104 -0.500525 0.227792 0.203835 0.314843 0.275611 0.238412 0.234772 0.249623 0.229980 0.249617 0.274915 0.207501 0.220123 0.204973 0.226918 0.225145 0.216176 0.208931 0.273273 0.269051 0.270788 0.271453 0.268903 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 O O O O O O N N C C C C C C C C C C C C C C -0.328896 -0.197218 -0.169522 -0.305114 -0.202733 -0.167194 -0.197985 -0.124414 0.105860 0.046580 0.012130 0.134842 0.283147 0.325592 0.343906 -0.007533 -0.048117 -0.014524 0.039735 0.039831 0.227792 0.203835 0.00000 3.27863043e-01 9.87728725e-01 6.43288080e-01 2.20509518e+02 1.62206951e+00 1.90541646e+02 3.41495472e+00 5.92372348e+00 1.40958821e+02 -2.9090 -0.0007 -0.0005 -0.0002 5.8056 9.5382 19.0605 20.5290 32.9304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8098 19.5376 32.8582 45.0405 54.5707 63.6929 74.6401 82.8223 102.6181 112.4733 122.8325 140.3689 157.6212 178.3184 180.3092 218.7859 235.4380 239.4742 249.1220 289.4662 300.2537 308.7564 326.3649 333.9468 348.7407 385.5312 395.3186 435.5270 456.8823 519.7157 534.7942 546.9911 549.4199 564.5918 588.5556 632.8722 640.1997 675.1359 704.1096 707.7851 722.4979 742.6603 785.4849 816.8972 818.5806 860.0224 872.7437 890.0172 913.9458 915.5443 921.6840 953.3083 969.1726 984.0695 998.1601 1006.2374 1018.7474 1028.3898 1032.0815 1033.4231 1041.1273 1074.7905 1105.8257 1147.2788 1159.3470 1160.7806 1172.2992 1180.0380 1196.0549 1209.7274 1229.4014 1233.1296 1255.9636 1257.0594 1269.3789 1293.3280 1295.9627 1302.7630 1324.0101 1333.0273 1340.0091 1370.3599 1371.4888 1376.3133 1397.4654 1436.8651 1444.0021 1452.6598 1465.6180 1467.5742 1469.9305 1470.7206 1478.6168 1479.8523 1494.9726 1502.2998 1618.0681 1657.5490 1703.9131 1734.7182 2988.1355 2989.3855 2994.3930 2996.2988 3022.7308 3025.5917 3029.9281 3038.7677 3058.7947 3069.3307 3079.9759 3083.8837 3084.7577 3091.4727 3095.2279 3096.7347 3101.8891 3105.6674 3113.3533 3117.0451 5.4017 5.5761 3.7632 5.5525 4.7791 4.9930 2.6591 3.3663 3.6182 5.0827 5.8270 3.7694 2.7408 1.1586 5.7006 3.6134 1.0860 2.0912 1.0627 6.7761 4.8243 5.0583 4.1261 3.3252 6.0763 6.6454 2.9515 2.9087 2.7630 5.0280 3.5554 3.6598 3.0896 3.8026 4.2425 6.2759 6.8171 4.4545 8.7952 6.6477 7.3224 7.2265 3.8520 3.1719 1.5435 2.4372 3.5695 1.6562 1.5997 2.3616 1.6573 1.2053 2.2032 4.4311 2.9998 2.1832 5.5101 1.4193 2.1673 2.0415 3.7937 1.9585 2.1545 1.1936 1.3904 1.6114 9.8196 2.1385 2.1470 1.1090 1.7932 1.6626 1.9496 3.0210 3.1404 1.6604 2.0866 1.2982 1.3338 1.7998 1.4931 2.8549 1.2658 1.2944 1.2199 1.0741 1.0469 1.0899 1.0602 1.0582 1.0625 1.0824 1.0875 1.0518 1.0875 1.0567 9.7869 12.5498 12.3189 11.7921 1.0361 1.0354 1.0370 1.0641 1.0632 1.0631 1.0593 1.0629 1.0856 1.0989 1.0993 1.0991 1.1038 1.1029 1.0993 1.1001 1.1020 1.1055 1.1002 1.0996 0.0011 0.0013 0.0024 0.0066 0.0084 0.0119 0.0087 0.0136 0.0224 0.0379 0.0518 0.0438 0.0401 0.0217 0.1092 0.1019 0.0355 0.0707 0.0389 0.3345 0.2562 0.2841 0.2589 0.2185 0.4354 0.5820 0.2718 0.3251 0.3398 0.8002 0.5991 0.6452 0.5495 0.7142 0.8659 1.4810 1.6462 1.1963 2.5691 1.9621 2.2520 2.3483 1.4003 1.2471 0.6094 1.0621 1.6019 0.7730 0.7873 1.1663 0.8295 0.6453 1.2193 2.5282 1.7609 1.3024 3.3693 0.8844 1.3602 1.2846 2.4228 1.3330 1.5523 0.9257 1.1011 1.2793 7.9510 1.7545 1.8096 0.9563 1.5968 1.4895 1.8119 2.8126 2.9814 1.6363 2.0648 1.2981 1.3776 1.8844 1.5796 3.1588 1.4028 1.4446 1.4036 1.3065 1.2862 1.3551 1.3418 1.3428 1.3527 1.3795 1.4008 1.3572 1.4320 1.4051 15.0969 20.3152 21.0725 20.9073 5.4509 5.4515 5.4781 5.6284 5.7236 5.7337 5.7299 5.7828 5.9845 6.0995 6.1442 6.1585 6.1883 6.2106 6.2051 6.2159 6.2474 6.2821 6.2833 6.2946 0.2488 0.7131 1.5187 3.2848 1.5598 2.2136 1.6345 1.9844 8.7419 2.5250 1.0041 1.0038 1.4178 0.0144 1.3777 5.7517 0.3522 1.0232 0.1731 1.3051 0.8543 18.3188 1.5684 1.1460 25.7953 8.9031 1.7081 2.0759 1.6607 12.1666 0.1836 2.4304 2.2325 2.2288 13.4239 31.3894 26.6984 2.4381 4.8052 16.8755 6.8217 17.4841 99.1785 26.5517 28.0578 14.2810 56.4363 70.1964 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