Gaussian 09 GINC-KIMIK2034 CBGUSER 000225418 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.20079999999984 0 1 AuxInfo=1/0/N:13,22,15,16,10,19,11,17,9,18,7,21,6,20,8,12,14,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:41O1O1NN2NC3C3C3C3C3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4s7;s6s7;s6;s8s10;s4;s7;s5s12;s3;s3;s12;s14;s17;s1s18s19;s2s5;s21;s9;s10;s11;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3015.inp" -scrdir="/scratch/" chk=000225418.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225418 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 21 22 22 22 20 21 6 15 16 8 12 14 21 38 9 10 8 9 13 11 23 11 24 25 14 17 26 27 28 18 29 30 31 32 33 34 19 35 20 36 20 37 22 39 40 41 1.2126 1.2102 1.4219 1.4886 1.4885 1.429 1.294 1.4147 1.4252 1.0319 1.4142 1.4163 1.4159 1.3961 1.4934 1.4065 1.0887 1.3889 1.0877 1.0912 1.515 1.4847 1.0997 1.1013 1.0982 1.3511 1.1013 1.1027 1.1047 1.1027 1.1013 1.1048 1.3344 1.0948 1.4691 1.1013 1.5022 1.0912 1.5014 1.1041 1.099 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 8 14 14 21 3 3 9 8 8 9 4 4 7 6 6 7 6 6 11 8 8 10 4 4 14 7 7 7 26 26 27 5 5 12 3 3 3 29 29 30 3 3 3 32 32 33 12 12 19 14 14 20 17 17 20 1 1 18 2 2 5 21 21 21 39 39 40 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 16 16 12 21 38 38 9 10 10 9 13 13 7 11 11 7 23 23 11 24 24 10 25 25 14 17 17 26 27 28 27 28 28 12 18 18 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 36 20 37 37 18 19 19 5 22 22 39 40 41 40 41 41 116.8499 116.9262 111.7025 124.0297 125.7074 115.9988 118.2823 120.5345 120.5548 118.6082 119.1543 120.8445 119.9989 122.4844 117.3758 119.8395 121.3591 119.8861 118.7434 120.3727 120.5326 119.0836 120.6449 119.5259 119.8279 117.7953 126.4271 115.7776 111.7217 111.3941 112.6876 107.1142 106.9242 106.6594 115.6241 124.1263 120.2471 113.7137 109.4732 109.6011 108.4973 108.5879 106.7262 109.4279 113.6978 109.6342 108.5323 106.7562 108.5541 122.5021 115.3295 122.1676 123.22 121.9907 114.789 121.6399 123.3568 115.0029 123.6243 120.5458 115.8283 122.3709 124.5506 113.0782 109.7558 112.6503 112.6407 106.797 106.8005 107.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 12 12 8 8 21 21 38 38 14 14 38 38 3 3 10 10 3 3 9 9 9 9 13 13 8 8 13 13 8 8 8 9 9 9 4 4 7 7 6 6 24 24 4 4 17 17 4 4 14 14 5 5 12 12 12 12 35 35 14 14 36 36 17 17 37 37 2 2 2 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 8 8 12 12 14 14 14 14 21 21 21 21 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 9 10 9 10 29 30 31 29 30 31 32 33 34 32 33 34 7 11 14 17 12 18 12 18 2 22 2 22 7 23 7 23 11 24 11 24 4 11 4 11 6 23 6 23 26 27 28 26 27 28 10 25 10 25 8 25 8 25 5 18 5 18 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 18 39 40 41 39 40 41 -161.4726 24.9315 -25.2542 161.1499 65.1564 -173.3193 -56.5786 -73.2406 48.2837 165.0244 172.4451 -66.0296 55.6752 -49.1923 72.333 -165.9622 73.0848 -113.2264 -178.3761 1.5544 -179.2312 1.3431 2.0264 -177.3993 0.5592 -179.6182 179.2757 -0.9017 -173.5187 5.2404 0.2001 178.9592 173.1911 -5.5893 -0.5264 -179.3068 174.9459 1.4075 -4.5005 -178.0388 -0.6442 -179.4172 178.8069 0.0339 -69.8565 49.8985 169.7335 110.7018 -129.5432 -9.7082 -175.6203 4.8015 -1.7571 178.6647 1.314 -179.1091 -179.8881 -0.3112 -7.5864 171.8633 172.4757 -8.0746 -172.3802 7.9456 7.5516 -172.1227 -179.182 0.6172 1.4175 -178.7834 -0.3213 179.8974 179.3308 -0.4505 -174.598 5.8609 5.5897 -173.9515 173.9629 -6.4807 -6.2387 173.3177 -0.1992 -119.0536 118.6536 179.9827 61.1282 -61.1646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12099 LenP2D= 38029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.52D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00119 0.00140 0.00253 0.00576 0.00924 0.01231 0.01308 0.01360 0.01439 0.01506 0.01616 0.01635 0.01670 0.01723 0.01795 0.01874 0.01987 0.01996 0.01999 0.02082 0.02119 0.02139 0.02147 0.02218 0.02362 0.03303 0.04014 0.04412 0.06701 0.06943 0.06981 0.07002 0.07130 0.07187 0.07236 0.07616 0.08017 0.14499 0.14952 0.15235 0.15792 0.15820 0.15926 0.15955 0.15994 0.15999 0.16003 0.16009 0.16020 0.16044 0.16070 0.16104 0.16139 0.16178 0.16473 0.16980 0.20929 0.22062 0.22455 0.22696 0.23139 0.23570 0.23821 0.24383 0.24749 0.24967 0.24979 0.25188 0.26272 0.26773 0.29640 0.30510 0.31038 0.31969 0.32339 0.32710 0.33031 0.33106 0.33231 0.33377 0.33389 0.33447 0.33486 0.33524 0.33611 0.33675 0.33713 0.33829 0.33898 0.34028 0.34245 0.34336 0.34626 0.34673 0.34754 0.34975 0.35340 0.36579 0.36857 0.38649 0.40597 0.41258 0.41942 0.42571 0.43432 0.44688 0.45339 0.47406 0.49424 0.51104 0.55070 0.58299 0.58763 0.68204 0.77163 0.91388 RFO step: Lambda=-1.69332681D-08. 1 2 3 0.00142440 0.00000341 0.00000000 0.00000328 0.00000007 0.00000007 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 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 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 2.42544 2.39171 2.63514 2.77878 2.77769 2.65132 2.52167 2.65377 2.63782 1.95384 2.70486 2.71134 2.72656 2.66389 2.87625 2.70184 2.06812 2.63882 2.06515 2.06899 2.81947 2.76608 2.08894 2.08498 2.08637 2.61557 2.09388 2.08026 2.09494 2.08042 2.09299 2.09641 2.59104 2.06940 2.77263 2.06260 2.81110 2.07081 2.88492 2.08525 2.08492 2.08641 2.09663 2.09889 2.08720 2.20203 2.24430 1.94125 2.09756 2.11848 2.11620 2.04807 2.07108 2.14241 2.06406 2.19618 2.02108 2.06104 2.14748 2.08667 2.04870 2.09620 2.10856 2.07834 2.13613 2.04951 2.09672 2.02301 2.20354 2.05332 1.96649 1.95218 1.92103 1.86372 1.87221 1.88427 1.96772 2.20120 2.11408 1.94624 1.90954 1.95264 1.88258 1.88640 1.88407 1.91024 1.94367 1.95463 1.88327 1.88388 1.88581 2.11348 2.05216 2.11546 2.10665 2.11037 2.06615 2.12101 2.13189 2.03006 2.13132 2.09726 2.05433 2.15299 2.13093 1.99927 1.90150 1.98326 1.90232 1.90275 1.87015 1.90057 3.08685 -0.02209 -0.02157 -3.13051 1.03853 3.11965 -1.07653 -2.13601 -0.05489 2.03211 -3.07538 -0.99456 1.11932 0.09920 2.18003 -1.98928 0.82095 -2.42936 -2.99898 0.23259 3.11800 -0.00332 -0.03690 3.12496 -0.02261 3.11764 3.13334 -0.00960 3.09444 -0.07595 -0.07858 3.03421 -3.13678 0.01898 0.03620 -3.09123 3.10234 0.07171 0.07676 -2.95387 0.02377 -3.08960 3.05462 -0.05876 -1.66706 0.43274 2.52736 1.59010 -2.59329 -0.49867 3.12619 0.02810 -0.11528 3.06981 0.06046 -3.12577 -3.09505 0.00190 0.01974 -3.14098 3.07945 -0.08127 3.09592 0.02281 0.04569 -3.02742 -3.12001 0.01459 0.04342 -3.10516 0.02575 -3.09192 3.09636 -0.02131 -3.13853 0.02825 0.00988 -3.10653 3.10206 -0.06421 -0.06213 3.05479 -0.96682 -3.09189 1.06843 2.17610 0.05103 -2.07184 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00015 -0.00001 -0.00013 -0.00059 -0.00057 -0.00058 -0.00061 -0.00059 -0.00060 -0.00001 -0.00005 0.00002 -0.00003 -0.00001 0.00004 -0.00011 -0.00007 0.00019 0.00011 0.00012 0.00004 -0.00011 -0.00013 -0.00003 -0.00005 -0.00012 -0.00006 -0.00003 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00007 0.00001 -0.00013 -0.00005 0.00009 0.00001 0.00010 0.00002 -0.00522 -0.00522 -0.00544 -0.00539 -0.00539 -0.00561 2.42549 2.39168 2.63513 2.77878 2.77770 2.65133 2.52167 2.65378 2.63784 1.95382 2.70486 2.71133 2.72656 2.66389 2.87625 2.70184 2.06812 2.63882 2.06515 2.06899 2.81948 2.76608 2.08895 2.08498 2.08638 2.61557 2.09386 2.08026 2.09496 2.08042 2.09301 2.09640 2.59104 2.06940 2.77261 2.06259 2.81108 2.07081 2.88494 2.08531 2.08490 2.08636 2.09662 2.09888 2.08720 2.20202 2.24428 1.94124 2.09759 2.11848 2.11619 2.04808 2.07107 2.14243 2.06405 2.19619 2.02106 2.06105 2.14747 2.08667 2.04870 2.09619 2.10857 2.07834 2.13613 2.04952 2.09672 2.02302 2.20354 2.05331 1.96649 1.95220 1.92101 1.86373 1.87221 1.88426 1.96771 2.20120 2.11409 1.94616 1.90954 1.95272 1.88256 1.88640 1.88411 1.91024 1.94373 1.95458 1.88329 1.88386 1.88580 2.11348 2.05218 2.11545 2.10663 2.11037 2.06616 2.12100 2.13189 2.03006 2.13131 2.09724 2.05436 2.15298 2.13083 1.99937 1.90154 1.98342 1.90222 1.90264 1.87000 1.90072 3.08735 -0.02160 -0.02068 -3.12963 1.03756 3.11859 -1.07750 -2.13737 -0.05634 2.03075 -3.07661 -0.99573 1.11814 0.09836 2.17925 -1.99007 0.82092 -2.42937 -2.99902 0.23263 3.11782 -0.00342 -0.03693 3.12502 -0.02224 3.11817 3.13353 -0.00924 3.09447 -0.07581 -0.07854 3.03437 -3.13679 0.01908 0.03618 -3.09114 3.10237 0.07171 0.07677 -2.95389 0.02374 -3.08975 3.05461 -0.05889 -1.66765 0.43217 2.52678 1.58949 -2.59388 -0.49926 3.12618 0.02805 -0.11526 3.06978 0.06046 -3.12573 -3.09516 0.00183 0.01994 -3.14086 3.07957 -0.08123 3.09581 0.02268 0.04566 -3.02747 -3.12013 0.01453 0.04339 -3.10513 0.02575 -3.09194 3.09639 -0.02130 -3.13860 0.02826 0.00975 -3.10658 3.10214 -0.06420 -0.06203 3.05481 -0.97205 -3.09711 1.06298 2.17070 0.04564 -2.07745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.009039 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.048849e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 21 22 22 22 20 21 6 15 16 8 12 14 21 38 9 10 8 9 13 11 23 11 24 25 14 17 26 27 28 18 29 30 31 32 33 34 19 35 20 36 20 37 22 39 40 41 1.2835 1.2656 1.3945 1.4705 1.4699 1.403 1.3344 1.4043 1.3959 1.0339 1.4314 1.4348 1.4428 1.4097 1.522 1.4298 1.0944 1.3964 1.0928 1.0949 1.492 1.4637 1.1054 1.1033 1.1041 1.3841 1.108 1.1008 1.1086 1.1009 1.1076 1.1094 1.3711 1.0951 1.4672 1.0915 1.4876 1.0958 1.5266 1.1035 1.1033 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 15 8 14 14 21 3 3 9 8 8 9 4 4 7 6 6 7 6 6 11 8 8 10 4 4 14 7 7 7 26 26 27 5 5 12 3 3 3 29 29 30 3 3 3 32 32 33 12 12 19 14 14 20 17 17 20 1 1 18 2 2 5 21 21 21 39 39 40 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 16 16 12 21 38 38 9 10 10 9 13 13 7 11 11 7 23 23 11 24 24 10 25 25 14 17 17 26 27 28 27 28 28 12 18 18 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 36 20 37 37 18 19 19 5 22 22 39 40 41 40 41 41 120.1278 120.2573 119.5878 126.1669 128.589 111.2256 120.1812 121.3798 121.2491 117.346 118.6639 122.7512 118.2618 125.8316 115.7991 118.089 123.0413 119.5572 117.382 120.1032 120.8118 119.08 122.3914 117.4282 120.1335 115.9101 126.2534 117.6465 112.6714 111.8518 110.0668 106.7833 107.2699 107.9606 112.742 126.1197 121.1281 111.5112 109.4089 111.8781 107.864 108.0829 107.9494 109.4488 111.3641 111.9921 107.9034 107.9383 108.0487 121.0936 117.5803 121.2068 120.7019 120.9151 118.3819 121.5248 122.1483 116.3138 122.1157 120.1639 117.7046 123.3571 122.093 114.5498 108.9478 113.6323 108.9951 109.0197 107.1518 108.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 12 12 8 8 21 21 38 38 14 14 38 38 3 3 10 10 3 3 9 9 9 9 13 13 8 8 13 13 8 8 8 9 9 9 4 4 7 7 6 6 24 24 4 4 17 17 4 4 14 14 5 5 12 12 12 12 35 35 14 14 36 36 17 17 37 37 2 2 2 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 8 8 12 12 14 14 14 14 21 21 21 21 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 9 10 9 10 29 30 31 29 30 31 32 33 34 32 33 34 7 11 14 17 12 18 12 18 2 22 2 22 7 23 7 23 11 24 11 24 4 11 4 11 6 23 6 23 26 27 28 26 27 28 10 25 10 25 8 25 8 25 5 18 5 18 19 35 19 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 18 39 40 41 39 40 176.8633 -1.2656 -1.2361 -179.3649 59.5036 178.7429 -61.6807 -122.3843 -3.145 116.4314 -176.2064 -56.984 64.1322 5.684 124.9064 -113.9775 47.0369 -139.1923 -171.8289 13.3263 178.6484 -0.1902 -2.1141 179.0472 -1.2954 178.6275 179.527 -0.5502 177.2985 -4.3518 -4.5024 173.8473 -179.7244 1.0873 2.074 -177.1143 177.7512 4.1087 4.398 -169.2445 1.3622 -177.0212 175.0167 -3.3667 -95.5155 24.7942 144.807 91.106 -148.5844 -28.5715 179.1176 1.6099 -6.6051 175.8872 3.4643 -179.0935 -177.3334 0.1088 1.1313 -179.9646 176.4394 -4.6565 177.3829 1.3071 2.6177 -173.4581 -178.7633 0.8361 2.4879 -177.9127 1.4753 -177.1541 177.4084 -1.221 -179.8244 1.6186 0.5662 -177.9908 177.7348 -3.6788 -3.5597 175.0267 -55.3948 -177.1522 61.2163 124.6812 2.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 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0.72490 0.72132 0.95338 0.88321 0.92230 0.26733 0.15831 0.19887 0.51953 0.24967 0.51949 0.25231 0.51637 0.23433 0.51195 0.23232 0.50907 0.25018 0.51410 0.25300 0.51310 0.26139 0.51286 0.25997 0.51442 0.25279 0.51289 0.25869 0.51313 0.26197 0.51450 0.25314 0.51252 0.21359 0.49605 0.17395 0.51221 0.22768 0.48059 0.17659 0.50347 0.23250 0.50652 0.24692 0.50665 0.24724 8.3890 -2.7361 -1.8188 9.0095 -137.4879 -131.9601 -122.8287 23.4710 9.7432 -0.6918 -6.7290 -1.2012 7.9302 23.4710 9.7432 -0.6918 354.2518 -19.3012 -41.2677 -10.6190 -55.4216 -56.3231 24.5071 -14.9181 -33.3622 10.6960 -10008.2958 -1713.7520 -1059.4526 474.5047 141.6318 398.1852 -341.3394 56.0907 -323.9855 -2125.2535 -1785.0070 -489.3727 -162.1847 139.7825 87.0353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:13,22,15,16,10,19,11,17,9,18,7,21,6,20,8,12,14,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:41O1O1NN2NC3C3C3C3C3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4s7;s6s7;s6;s8s10;s4;s7;s5s12;s3;s3;s12;s14;s17;s1s18s19;s2s5;s21;s9;s10;s11;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950452 0.000000 10.278465 10.560238 0.000000 5.518412 4.931229 5.674748 0.000000 4.889314 2.343744 8.222307 2.619798 0.000000 9.011104 9.170723 1.394455 4.280945 6.834123 0.000000 6.788801 7.222014 3.766435 2.533838 4.992595 2.497248 0.000000 6.509781 6.317550 4.277119 1.403019 3.993733 2.883097 1.442836 0.000000 8.073292 8.577537 2.464122 3.779051 6.307165 1.431353 1.409668 2.453602 0.000000 8.807042 8.453812 2.465540 3.706726 6.118910 1.434777 2.862177 2.476529 2.448289 0.000000 7.669102 7.068064 3.732589 2.399734 4.738677 2.453222 2.463449 1.429755 2.793745 1.396401 0.000000 4.187964 4.417924 6.604479 1.334408 2.412078 5.231907 3.165965 2.441070 4.518830 4.819746 3.581667 0.000000 6.145695 7.019377 4.977837 3.092263 5.042385 3.861941 1.522045 2.602787 2.517072 4.376764 3.878463 3.220552 0.000000 3.652896 2.968082 8.000331 2.397210 1.404317 6.611998 4.541354 3.743478 5.920364 6.078500 4.745048 1.491997 4.404658 0.000000 11.335700 11.315662 1.470465 6.515962 8.976813 2.482979 4.980181 5.179498 3.807417 2.877318 4.273696 7.546021 6.310910 8.886071 0.000000 10.741235 11.418878 1.469889 6.561666 9.117750 2.484088 4.288477 5.170792 2.880944 3.810797 4.936887 7.347336 5.154871 8.774644 2.541116 0.000000 3.648076 5.455425 6.643581 2.496662 3.751932 5.372899 3.297698 3.040224 4.525706 5.225173 4.221259 1.463747 3.134753 2.528900 7.690168 7.203259 0.000000 2.408804 2.944119 9.098736 3.670975 2.485838 7.731861 5.547632 4.930321 6.934268 7.293939 6.000115 2.505371 5.162403 1.384102 10.046124 9.774535 2.890631 0.000000 2.403945 5.436207 7.919786 3.718608 4.263326 6.689804 4.579918 4.404041 5.783102 6.579661 5.573253 2.468902 4.140666 2.868514 8.988734 8.386199 1.371120 2.528834 0.000000 1.283490 4.362401 9.118138 4.235023 3.808882 7.819891 5.608956 5.248695 6.923899 7.567470 6.404778 2.905074 5.083176 2.478336 10.150671 9.651820 2.495148 1.467210 1.487573 0.000000 5.409809 1.265640 9.507310 3.989360 1.395872 8.130578 6.333567 5.336295 7.634580 7.353557 5.977605 3.770682 6.310106 2.523072 10.204214 10.425551 5.029079 3.090976 5.327120 4.552741 0.000000 6.932502 2.446543 9.721340 4.638491 2.459646 8.401599 6.909643 5.826415 8.083081 7.501667 6.194111 4.813554 7.068828 3.824409 10.267354 10.730497 6.201299 4.588887 6.689454 6.037541 1.526636 0.000000 8.496760 9.310963 2.709048 4.667834 7.109700 2.189052 2.145686 3.433794 1.094404 3.444043 3.885646 5.258970 2.660242 6.642639 4.171100 2.522281 5.097981 7.554104 6.239355 7.422543 8.424204 8.919886 0.000000 9.680156 9.095548 2.729810 4.550413 6.799564 2.204349 3.954666 3.453710 3.451723 1.092831 2.151188 5.695455 5.468394 6.874473 2.537790 4.193758 6.149046 8.113386 7.485596 8.441227 7.958104 7.962980 4.367472 0.000000 7.773403 6.677538 4.625259 2.561523 4.434814 3.448701 3.444168 2.164503 3.888044 2.164186 1.094864 3.740422 4.751146 4.654298 4.917774 5.920382 4.580629 5.942509 5.858684 6.513342 5.551083 5.628199 4.979030 2.477204 0.000000 5.573790 7.252776 5.459746 3.553675 5.406069 4.413696 2.199000 3.193207 3.077713 4.973781 4.485594 3.313398 1.105420 4.505855 6.816696 5.528834 2.733837 5.015103 3.520990 4.626185 6.687014 7.625231 3.099621 6.056820 5.334344 0.000000 5.637123 6.077493 5.829809 2.765090 4.227306 4.622729 2.187247 2.761670 3.394333 4.888767 4.128137 2.765284 1.103325 3.672562 7.086234 6.122028 3.011202 4.431704 3.913065 4.560700 5.407469 6.192860 3.659970 5.954021 4.821956 1.773027 0.000000 7.039883 7.854407 4.941573 4.063421 5.935980 4.035332 2.165347 3.434352 2.636637 4.804444 4.546455 4.288756 1.104059 5.394340 6.341278 4.856478 4.210961 6.129051 5.131788 6.043956 7.137346 7.800752 2.374585 5.870204 5.489441 1.779196 1.785365 0.000000 11.139868 11.219817 2.141239 6.460881 8.899952 2.809746 5.199848 5.196420 4.180020 2.843315 4.171473 7.440663 6.612224 8.771862 1.108036 3.298655 7.535778 9.900113 8.801795 9.973083 10.131556 10.233203 4.693041 2.303997 4.677555 7.017529 7.371433 6.808171 0.000000 12.248817 12.382326 2.109483 7.553478 10.040718 3.386558 5.852004 6.192753 4.573368 3.961434 5.355957 8.547049 7.086243 9.914635 1.100828 2.574033 8.607313 11.047997 9.876297 11.088860 11.277076 11.342655 4.721184 3.625223 6.018186 7.546618 7.924856 7.001457 1.785471 0.000000 11.641712 11.142993 2.146192 6.520554 8.831454 2.830220 5.217391 5.255010 4.167714 2.894169 4.219631 7.670689 6.573873 8.914116 1.108593 3.266714 8.016911 10.154134 9.359712 10.413940 9.975639 9.879079 4.627908 2.366619 4.729105 7.221826 7.223343 6.594950 1.794232 1.786891 0.000000 11.777488 12.462899 2.109551 7.584941 10.147869 3.386845 5.371677 6.185067 3.964108 4.574634 5.813994 8.394717 6.252491 9.827212 2.576314 1.100913 8.233975 10.834996 9.406537 10.697087 11.448840 11.704427 3.610788 4.742918 6.732560 6.597119 7.222139 5.926985 3.348818 2.133260 3.347747 0.000000 10.191434 11.341572 2.138552 6.499255 9.079296 2.792248 4.141887 5.154030 2.829719 4.159479 5.130143 7.106074 4.848268 8.570384 3.311417 1.107562 6.749336 9.452819 7.834115 9.172445 10.430172 10.888552 2.307398 4.682327 6.156394 5.009280 5.900035 4.591975 3.815913 3.381648 4.169077 1.785604 0.000000 10.827196 11.327170 2.147691 6.618168 9.070386 2.850501 4.260396 5.272352 2.917281 4.197765 5.191602 7.418607 4.922217 8.785813 3.252935 1.109374 7.364836 9.796050 8.543396 9.735645 10.333798 10.598281 2.339676 4.684614 6.202857 5.419277 5.830568 4.419401 4.156311 3.309376 3.698069 1.787467 1.794092 0.000000 4.552129 6.472911 5.796577 2.761983 4.602272 4.612533 2.772865 2.772044 3.789301 4.626999 3.855808 2.196822 2.836353 3.511383 6.869637 6.297787 1.095079 3.983294 2.152927 3.498061 5.943283 6.997676 4.325354 5.563035 4.397361 2.331904 3.107487 3.863926 6.703075 7.734267 7.305076 7.298978 5.776374 6.547236 0.000000 2.671414 2.279552 10.100572 4.553938 2.779777 8.721681 6.543097 5.877688 7.941053 8.223555 6.890866 3.503695 6.121174 2.158559 11.018558 10.799642 3.981647 1.091479 3.514871 2.206014 2.857891 4.376630 8.563412 9.005563 6.735560 6.017495 5.302053 7.038777 10.874311 12.037024 11.070253 11.864112 10.508085 10.786772 5.074346 0.000000 2.622160 6.438951 8.235665 4.647605 5.356518 7.107989 5.123240 5.134937 6.179884 7.132667 6.266444 3.478496 4.630296 3.960825 9.333157 8.578711 2.163288 3.499446 1.095827 2.204298 6.399491 7.777173 6.517349 8.034346 6.628814 3.800687 4.588563 5.536582 9.115808 10.151040 9.815442 9.557689 7.904855 8.792950 2.521709 4.391505 0.000000 5.671357 3.259810 7.404275 2.043031 1.033930 6.033813 4.409234 3.296013 5.631584 5.247050 3.880554 2.391596 4.698401 2.022983 8.092778 8.366046 3.849682 3.326472 4.653692 4.496601 2.113907 2.597554 6.495581 5.887434 3.543795 5.220916 3.981903 5.553393 8.044039 9.163766 7.885536 9.370590 8.420248 8.319618 4.504273 3.772484 5.730661 0.000000 7.414625 2.740072 10.368318 5.392352 3.207043 9.065423 7.495250 6.540529 8.667502 8.252891 6.984691 5.538260 7.505251 4.504148 10.960526 11.306523 6.905893 5.146717 7.336587 6.598742 2.154587 1.103464 9.430443 8.746736 6.500079 8.102379 6.552349 8.135045 11.011820 12.014261 10.531773 12.290857 11.488712 11.077240 7.728869 4.814370 8.421167 3.397444 0.000000 7.387341 3.363463 8.854772 4.155453 2.562640 7.576503 6.300008 5.180671 7.368305 6.636438 5.391518 4.628950 6.627945 3.957633 9.334759 9.905402 6.080979 4.982753 6.780926 6.361034 2.213200 1.103295 8.235945 7.044272 4.805971 7.293674 5.837889 7.316258 9.332201 10.403349 8.888725 10.846506 10.142802 9.771303 6.742029 4.995183 7.871625 2.243075 1.796777 0.000000 7.375836 2.776173 10.382160 5.342473 3.171168 9.077359 7.721371 6.534993 8.868484 8.063696 6.759350 5.492532 7.982196 4.461520 10.823052 11.470638 6.836415 5.113314 7.263749 6.551996 2.155655 1.104080 9.760282 8.421159 6.055527 8.493065 7.151467 8.765883 10.700937 11.911412 10.417446 12.415577 11.636340 11.408592 7.635415 4.800626 8.327949 3.344694 1.776287 1.795880 0.000000 0.5065574 0.1272496 0.1080348 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= 245 245 245 245 246 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12107 LenP2D= 38025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -972.169735288393 -972.195873790721 -0.026138502328 -971.308637487899 0.887236302823 -972.375930914972 -1.067293427074 -972.418413737075 -0.042482822103 -972.485544627688 -0.067130890613 -972.582363588955 -0.096818961267 -972.605899335772 -0.023535746817 -972.608672447783 -0.002773112011 -972.608876693556 -0.000204245774 -972.608883532421 -0.000006838864 -972.608886365048 -0.000002832628 -972.608922118096 -0.000035753048 -972.608922532032 -0.000000413935 -972.608922285836 0.000000246196 -972.608922642905 -0.000000357069 -972.608922677622 -0.000000034717 -972.608922679265 -0.000000001643 -972.608922679568 -0.000000000304 -972.608922679608 -0.000000000040 -972.608922679632 -0.000000000024 -972.608922680 21 9.686852395920e+02 -5.617994342412e+03 2.000518445497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30050121e+00 -1.07646915e+00 -7.15577594e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060641786 0.055715298 0.035344317 -0.063674219 0.034566063 0.016954468 0.009063652 0.020053824 -0.000783458 0.014089045 -0.016938526 -0.012009110 0.000608112 0.000071338 0.001509816 0.015458957 -0.008080244 0.000166425 -0.001654310 0.004120434 0.001631850 -0.012480730 -0.002383043 -0.002193762 0.003805317 -0.000022410 -0.000803395 0.005615050 0.001430380 -0.004805721 -0.004038946 -0.002288845 -0.004996672 -0.028810485 0.017982067 0.009779143 -0.006778038 -0.002229284 0.011122005 0.022010608 -0.022522715 -0.012379588 -0.001152638 -0.015022397 0.000427635 -0.001216731 -0.015102987 0.000272595 0.026171934 -0.024782683 -0.010951485 -0.033057287 0.018424432 0.009868009 -0.022451180 0.018540354 0.008857980 0.064656495 -0.051698903 -0.033580616 0.066885558 -0.023298463 -0.012062307 -0.009124992 -0.016244057 -0.007060938 -0.001143396 -0.000015654 0.002807932 -0.000014168 0.000646790 -0.002771976 -0.002168965 -0.000607844 -0.001307819 -0.003123024 0.002828592 0.001444058 -0.003494176 -0.001189716 -0.000297088 0.004182043 0.000102509 0.000958004 -0.002074486 0.006613042 -0.000191150 0.000081282 -0.000125993 0.001675715 0.002512328 0.001339286 0.000625817 0.000114631 -0.000186207 -0.001560869 -0.002035151 0.006661028 -0.000221133 0.002692360 0.001226781 -0.000750776 0.001659937 0.001010669 0.000534023 0.007513791 -0.001030392 -0.000220295 0.002516542 0.003256725 0.000978578 0.000521679 0.005692618 0.002707744 0.000886282 0.002900143 0.001263459 0.004102739 -0.001051680 0.003020926 0.003986369 0.001639668 -0.003002342 0.066885558 0.017135780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.635018161519 -972.635084659225 -0.000066497706 -972.635275767772 -0.000191108547 -972.635270177669 0.000005590104 -972.635276494822 -0.000006317154 -972.635276193728 0.000000301095 -972.635276707894 -0.000000514166 -972.635276723370 -0.000000015476 -972.635276724662 -0.000000001291 -972.635276725097 -0.000000000436 -972.635276725161 -0.000000000064 -972.635276725127 0.000000000034 -972.635276725 12 9.678640811959e+02 -5.601116703647e+03 1.992570183885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.736399 -18.733322 -14.049723 -14.037340 -14.020483 -10.007476 -9.969872 -9.969408 -9.966055 -9.964180 -9.950643 -9.950615 -9.948090 -9.934658 -9.926097 -9.918421 -9.918093 -9.916686 -9.914398 -9.903047 -9.901664 -9.897147 -0.950691 -0.919345 -0.891611 -0.885119 -0.850976 -0.784073 -0.756249 -0.715945 -0.703072 -0.696334 -0.684707 -0.664917 -0.646709 -0.630020 -0.601707 -0.583697 -0.555645 -0.551710 -0.522613 -0.515781 -0.491852 -0.478674 -0.465530 -0.459421 -0.436853 -0.429166 -0.422581 -0.414524 -0.409141 -0.404879 -0.398248 -0.391722 -0.386864 -0.385915 -0.380227 -0.376456 -0.372432 -0.363218 -0.362040 -0.357828 -0.344897 -0.344212 -0.339160 -0.335096 -0.333172 -0.324068 -0.322056 -0.308339 -0.287317 -0.270443 -0.238174 -0.235102 -0.230408 -0.204441 -0.203453 -0.184522 -0.175590 -0.131718 -0.052231 -0.048899 -0.035240 -0.008739 0.006549 0.049584 0.061522 0.073668 0.076503 0.082943 0.085209 0.087006 0.105158 0.106458 0.111259 0.115979 0.118017 0.122127 0.133081 0.135180 0.144110 0.148054 0.152707 0.155399 0.160053 0.163800 0.169576 0.170519 0.174342 0.176686 0.184091 0.190945 0.197088 0.205361 0.208391 0.209192 0.217423 0.228656 0.233815 0.238047 0.246334 0.250326 0.262017 0.271300 0.277254 0.280696 0.281632 0.294291 0.297878 0.303989 0.309398 0.309598 0.313294 0.315888 0.321831 0.324321 0.331484 0.342344 0.347044 0.351389 0.353566 0.367130 0.369456 0.370696 0.372919 0.380046 0.383708 0.385169 0.392572 0.394284 0.400897 0.406624 0.415552 0.418874 0.430706 0.438997 0.445387 0.445731 0.451665 0.468241 0.471326 0.487712 0.494159 0.503492 0.508676 0.519471 0.525897 0.541106 0.551588 0.562240 0.569039 0.577190 0.593414 0.603809 0.620326 0.629391 0.640132 0.654327 0.664652 0.671955 0.692915 0.707715 0.712308 0.714017 0.722653 0.752148 0.761712 0.767471 0.788258 0.790681 0.820465 0.826408 0.843550 0.857890 0.874499 0.892833 0.898190 0.926121 0.934247 0.946104 0.953979 0.965912 0.980332 0.990146 0.999341 1.010597 1.036425 1.048049 1.057348 1.061949 1.070793 1.076991 1.084772 1.092754 1.112665 1.116491 1.119688 1.128285 1.159990 1.163961 1.183556 1.196900 1.224551 1.235475 1.253115 1.296019 1.304795 1.335476 1.354405 1.413086 1.425775 1.475466 1.523678 1.574797 1.664039 1.726842 22.282327 22.335572 22.414656 22.505715 22.549421 22.551533 22.557091 22.566360 22.579266 22.612357 22.624322 22.648820 22.654873 22.687817 22.723656 22.749488 22.780761 31.498440 31.527918 31.583792 41.542890 41.575733 29.117430 29.117551 22.047302 22.043720 22.044923 15.958629 15.956193 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13257 0.85911 0.97872 0.87098 1.20552 1.15233 0.98920 0.34978 0.35171 0.34602 1.13252 0.85919 0.97411 0.86218 1.08717 1.21877 1.07057 0.26215 0.39921 0.37680 1.15909 0.83120 0.80945 0.70615 0.94512 1.19995 0.94503 0.08013 0.41662 0.05986 1.15960 0.83042 0.86503 0.77754 0.96618 1.02789 0.95920 -0.01840 0.27786 0.26889 1.15915 0.83106 0.82852 0.73448 1.01350 1.01354 1.09554 0.13443 0.22112 0.39419 1.17441 0.81406 0.76701 0.31952 0.83181 0.79219 0.94323 -0.09069 0.17953 -0.14915 1.17443 0.81387 0.75507 0.41090 0.91423 0.75711 0.89368 -0.14439 0.21870 -0.14281 1.17432 0.81399 0.75690 0.40352 0.83758 0.83287 0.92482 0.02449 0.19527 -0.00006 1.17430 0.81398 0.74309 0.56805 0.91546 0.81346 0.91110 0.09591 0.28524 0.19653 1.17431 0.81410 0.74615 0.53990 0.92196 0.80765 0.90861 0.05250 0.27525 0.11077 1.17440 0.81397 0.75327 0.56578 0.92861 0.75683 0.92163 0.06362 0.23272 0.16739 1.17439 0.81389 0.76430 0.43515 0.89395 0.87536 0.79943 -0.05342 0.13556 0.16932 1.17418 0.81427 0.72210 0.73638 0.93226 0.93041 0.87205 0.23221 0.22730 0.17083 1.17440 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0.26695 0.50357 0.24064 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 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.235937 -0.242690 -0.152607 -0.114210 -0.425531 0.418085 0.349214 0.036298 -0.517136 -0.351206 -0.378233 -0.007932 -0.812004 0.339532 -0.642690 -0.645318 -0.204394 -0.465912 -0.348666 0.172634 0.205542 -0.781514 0.243751 0.245092 0.249939 0.243620 0.250859 0.230836 0.240487 0.221633 0.238952 0.223084 0.242748 0.236724 0.269246 0.330294 0.256527 0.346356 0.256564 0.222174 0.255791 0.00000 5.24805225e+00 -1.40266002e+00 -7.70284124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.3392 -3.5652 -1.9579 13.9456 -135.5685 -134.4797 -123.3724 15.4661 10.6833 0.2660 -4.4283 -3.3395 7.7678 15.4661 10.6833 0.2660 526.7925 -32.2137 -51.1420 25.0832 -79.6711 -69.9933 36.8857 -20.9154 -37.3149 26.5508 -9712.3006 -1751.7128 -1208.9313 333.9214 215.8504 465.1100 -467.8491 146.3507 -449.8320 -2187.9357 -1799.5156 -513.8132 -231.5634 172.0287 139.1248 0 -972.6352767 4.209E-9 8.919E-6 -3.2923584,-2.4828291,5.7751875,11.4986499,7.9427816,0.1977526 C01 [X(C17H19N3O2)] 5.2480523 -1.40266 -0.7702841 @ -0.000005461 0.000001590 -0.000003507 0.000013229 -0.000011885 -0.000015335 -0.000010424 0.000001874 -0.000003520 0.000008042 -0.000004218 0.000000299 0.000012138 0.000010218 0.000006640 0.000015663 -0.000001482 -0.000003049 -0.000000090 0.000000746 0.000000923 0.000000960 -0.000003029 -0.000007017 0.000000382 0.000004249 0.000000785 0.000005331 -0.000000904 0.000004166 -0.000004710 -0.000001187 0.000005522 -0.000006902 0.000004458 -0.000004931 -0.000002591 0.000003166 0.000000645 -0.000002019 -0.000005887 -0.000012231 -0.000006767 0.000006917 0.000002451 -0.000001265 -0.000003994 -0.000000754 0.000004927 -0.000004183 -0.000003708 -0.000004016 0.000001152 0.000000763 -0.000011255 0.000004308 -0.000000133 0.000011792 -0.000001644 -0.000010980 -0.000012354 -0.000005753 0.000030276 0.000057348 -0.000010517 0.000028652 -0.000000240 0.000009006 -0.000000969 0.000000802 -0.000004990 0.000000090 0.000000550 -0.000004366 0.000001033 0.000000481 0.000005403 -0.000000919 0.000002096 0.000005945 -0.000000101 -0.000000903 0.000005685 -0.000000338 -0.000002186 -0.000006021 0.000002899 -0.000000584 0.000005522 -0.000000740 0.000002397 -0.000005846 -0.000000377 -0.000000673 -0.000001352 -0.000000094 0.000001576 0.000008970 0.000000695 -0.000002326 0.000008567 -0.000001056 -0.000002032 0.000000743 -0.000003390 -0.000000643 -0.000001080 0.000000056 -0.000001156 0.000000079 -0.000007370 -0.000006316 0.000002771 0.000008662 -0.000014649 0.000007166 -0.000007001 -0.000018264 -0.000010210 -0.000008180 -0.000019888 -0.000009986 0.000001142 278.20079999999984 AuxInfo=1/0/N:13,22,15,16,10,19,11,17,9,18,7,21,6,20,8,12,14,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:41O1O1NN2NC3C3C3C3C3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4s7;s6s7;s6;s8s10;s4;s7;s5s12;s3;s3;s12;s14;s17;s1s18s19;s2s5;s21;s9;s10;s11;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000225418 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:13,22,15,16,10,19,11,17,9,18,7,21,6,20,8,12,14,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:41O1O1NN2NC3C3C3C3C3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4s7;s6s7;s6;s8s10;s4;s7;s5s12;s3;s3;s12;s14;s17;s1s18s19;s2s5;s21;s9;s10;s11;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10806.inp" -scrdir="/scratch/" chk=000225418-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 000225418 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000040 0.075877 0.020937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.721824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.0471752423 258 604 258 79 79 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 41 41 41 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 0 278.20079999999984 AuxInfo=1/0/N:13,22,15,16,10,19,11,17,9,18,7,21,6,20,8,12,14,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:41O1O1NN2NC3C3C3C3C3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4s7;s6s7;s6;s8s10;s4;s7;s5s12;s3;s3;s12;s14;s17;s1s18s19;s2s5;s21;s9;s10;s11;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950452 0.000000 10.278465 10.560239 0.000000 5.518412 4.931229 5.674748 0.000000 4.889314 2.343744 8.222307 2.619798 0.000000 9.011103 9.170723 1.394455 4.280944 6.834123 0.000000 6.788801 7.222014 3.766435 2.533838 4.992595 2.497247 0.000000 6.509780 6.317551 4.277120 1.403018 3.993733 2.883097 1.442835 0.000000 8.073291 8.577537 2.464122 3.779050 6.307165 1.431352 1.409668 2.453601 0.000000 8.807041 8.453812 2.465540 3.706726 6.118910 1.434777 2.862176 2.476529 2.448288 0.000000 7.669102 7.068065 3.732589 2.399734 4.738677 2.453221 2.463448 1.429755 2.793744 1.396401 0.000000 4.187963 4.417924 6.604480 1.334408 2.412078 5.231907 3.165965 2.441070 4.518830 4.819746 3.581667 0.000000 6.145694 7.019377 4.977838 3.092262 5.042386 3.861941 1.522046 2.602787 2.517072 4.376764 3.878463 3.220552 0.000000 3.652895 2.968082 8.000331 2.397211 1.404317 6.611998 4.541355 3.743478 5.920364 6.078501 4.745049 1.491997 4.404658 0.000000 11.335699 11.315662 1.470464 6.515962 8.976813 2.482979 4.980180 5.179498 3.807417 2.877318 4.273695 7.546022 6.310910 8.886071 0.000000 10.741235 11.418879 1.469888 6.561666 9.117751 2.484088 4.288477 5.170792 2.880945 3.810797 4.936887 7.347336 5.154871 8.774644 2.541115 0.000000 3.648077 5.455425 6.643581 2.496662 3.751932 5.372898 3.297698 3.040223 4.525706 5.225173 4.221259 1.463747 3.134753 2.528900 7.690168 7.203259 0.000000 2.408803 2.944119 9.098736 3.670975 2.485838 7.731861 5.547632 4.930321 6.934268 7.293939 6.000115 2.505371 5.162403 1.384102 10.046124 9.774535 2.890631 0.000000 2.403945 5.436207 7.919787 3.718608 4.263326 6.689804 4.579918 4.404041 5.783102 6.579661 5.573253 2.468902 4.140666 2.868514 8.988734 8.386199 1.371121 2.528834 0.000000 1.283490 4.362400 9.118138 4.235023 3.808882 7.819890 5.608956 5.248694 6.923899 7.567469 6.404778 2.905074 5.083176 2.478336 10.150671 9.651821 2.495149 1.467210 1.487572 0.000000 5.409809 1.265640 9.507310 3.989360 1.395872 8.130578 6.333568 5.336295 7.634579 7.353557 5.977606 3.770682 6.310106 2.523072 10.204214 10.425551 5.029079 3.090976 5.327120 4.552741 0.000000 6.932501 2.446543 9.721340 4.638492 2.459646 8.401599 6.909644 5.826415 8.083081 7.501668 6.194112 4.813554 7.068828 3.824409 10.267354 10.730497 6.201300 4.588887 6.689454 6.037541 1.526636 0.000000 8.496760 9.310964 2.709048 4.667834 7.109701 2.189052 2.145686 3.433794 1.094404 3.444043 3.885646 5.258971 2.660242 6.642640 4.171100 2.522281 5.097981 7.554104 6.239356 7.422544 8.424205 8.919887 0.000000 9.680156 9.095548 2.729811 4.550413 6.799564 2.204350 3.954666 3.453711 3.451723 1.092831 2.151188 5.695455 5.468394 6.874473 2.537790 4.193758 6.149045 8.113386 7.485596 8.441226 7.958104 7.962980 4.367473 0.000000 7.773402 6.677538 4.625260 2.561523 4.434814 3.448701 3.444168 2.164504 3.888045 2.164186 1.094865 3.740423 4.751146 4.654298 4.917775 5.920383 4.580629 5.942508 5.858684 6.513342 5.551083 5.628199 4.979031 2.477204 0.000000 5.573790 7.252776 5.459747 3.553675 5.406069 4.413696 2.199000 3.193207 3.077713 4.973781 4.485595 3.313398 1.105420 4.505855 6.816696 5.528834 2.733837 5.015103 3.520991 4.626185 6.687014 7.625230 3.099622 6.056821 5.334344 0.000000 5.637123 6.077492 5.829810 2.765089 4.227306 4.622728 2.187247 2.761670 3.394333 4.888766 4.128137 2.765284 1.103325 3.672562 7.086234 6.122028 3.011202 4.431704 3.913066 4.560700 5.407469 6.192860 3.659971 5.954021 4.821957 1.773028 0.000000 7.039883 7.854407 4.941573 4.063420 5.935980 4.035332 2.165348 3.434351 2.636636 4.804444 4.546454 4.288756 1.104060 5.394340 6.341278 4.856478 4.210961 6.129051 5.131788 6.043956 7.137346 7.800752 2.374585 5.870204 5.489442 1.779196 1.785365 0.000000 11.139868 11.219817 2.141238 6.460881 8.899952 2.809746 5.199847 5.196420 4.180019 2.843314 4.171473 7.440663 6.612224 8.771862 1.108036 3.298655 7.535778 9.900113 8.801795 9.973083 10.131555 10.233203 4.693040 2.303997 4.677556 7.017529 7.371432 6.808170 0.000000 12.248817 12.382326 2.109482 7.553477 10.040718 3.386558 5.852003 6.192753 4.573368 3.961433 5.355956 8.547049 7.086243 9.914635 1.100827 2.574033 8.607312 11.047997 9.876297 11.088860 11.277075 11.342655 4.721184 3.625223 6.018186 7.546618 7.924856 7.001457 1.785471 0.000000 11.641713 11.142994 2.146192 6.520554 8.831454 2.830221 5.217391 5.255011 4.167714 2.894170 4.219631 7.670689 6.573873 8.914117 1.108593 3.266714 8.016911 10.154134 9.359713 10.413941 9.975640 9.879080 4.627908 2.366619 4.729106 7.221827 7.223343 6.594951 1.794231 1.786890 0.000000 11.777488 12.462899 2.109551 7.584940 10.147870 3.386846 5.371677 6.185067 3.964108 4.574634 5.813994 8.394717 6.252491 9.827212 2.576314 1.100913 8.233975 10.834996 9.406538 10.697087 11.448840 11.704427 3.610788 4.742919 6.732561 6.597119 7.222139 5.926985 3.348818 2.133261 3.347748 0.000000 10.191435 11.341572 2.138552 6.499255 9.079296 2.792248 4.141887 5.154030 2.829719 4.159479 5.130143 7.106074 4.848268 8.570385 3.311417 1.107562 6.749336 9.452819 7.834116 9.172445 10.430172 10.888553 2.307399 4.682327 6.156394 5.009281 5.900036 4.591975 3.815913 3.381648 4.169077 1.785603 0.000000 10.827196 11.327170 2.147690 6.618168 9.070386 2.850501 4.260396 5.272352 2.917281 4.197765 5.191602 7.418607 4.922218 8.785813 3.252934 1.109374 7.364836 9.796050 8.543397 9.735645 10.333799 10.598282 2.339676 4.684614 6.202858 5.419278 5.830569 4.419402 4.156310 3.309376 3.698068 1.787467 1.794093 0.000000 4.552129 6.472911 5.796577 2.761983 4.602272 4.612533 2.772865 2.772044 3.789301 4.626999 3.855809 2.196822 2.836352 3.511383 6.869637 6.297787 1.095079 3.983294 2.152927 3.498061 5.943283 6.997676 4.325355 5.563035 4.397361 2.331904 3.107487 3.863926 6.703075 7.734266 7.305077 7.298978 5.776374 6.547237 0.000000 2.671414 2.279551 10.100573 4.553938 2.779777 8.721681 6.543098 5.877688 7.941053 8.223555 6.890867 3.503696 6.121174 2.158560 11.018559 10.799642 3.981648 1.091479 3.514871 2.206014 2.857891 4.376630 8.563413 9.005564 6.735560 6.017495 5.302053 7.038778 10.874311 12.037024 11.070254 11.864113 10.508086 10.786773 5.074346 0.000000 2.622160 6.438951 8.235665 4.647605 5.356518 7.107989 5.123239 5.134937 6.179884 7.132667 6.266444 3.478496 4.630295 3.960825 9.333156 8.578711 2.163288 3.499446 1.095827 2.204299 6.399491 7.777173 6.517349 8.034346 6.628814 3.800686 4.588563 5.536582 9.115808 10.151039 9.815442 9.557688 7.904855 8.792950 2.521709 4.391506 0.000000 5.671357 3.259810 7.404275 2.043031 1.033930 6.033812 4.409234 3.296013 5.631583 5.247050 3.880554 2.391595 4.698400 2.022983 8.092778 8.366046 3.849681 3.326472 4.653692 4.496600 2.113907 2.597555 6.495581 5.887433 3.543794 5.220916 3.981903 5.553393 8.044039 9.163765 7.885536 9.370590 8.420249 8.319618 4.504273 3.772485 5.730661 0.000000 7.414625 2.740073 10.368318 5.392352 3.207043 9.065422 7.495251 6.540529 8.667501 8.252891 6.984691 5.538260 7.505251 4.504148 10.960525 11.306523 6.905893 5.146717 7.336587 6.598742 2.154588 1.103464 9.430443 8.746735 6.500079 8.102378 6.552349 8.135044 11.011820 12.014260 10.531773 12.290857 11.488712 11.077240 7.728869 4.814370 8.421167 3.397444 0.000000 7.387340 3.363464 8.854773 4.155454 2.562639 7.576503 6.300009 5.180672 7.368305 6.636438 5.391519 4.628950 6.627945 3.957633 9.334759 9.905402 6.080979 4.982753 6.780926 6.361034 2.213200 1.103295 8.235946 7.044272 4.805970 7.293674 5.837888 7.316258 9.332201 10.403349 8.888726 10.846506 10.142803 9.771303 6.742029 4.995183 7.871625 2.243076 1.796777 0.000000 7.375835 2.776173 10.382161 5.342474 3.171168 9.077360 7.721371 6.534994 8.868484 8.063697 6.759350 5.492532 7.982196 4.461520 10.823053 11.470639 6.836415 5.113314 7.263748 6.551995 2.155654 1.104080 9.760283 8.421159 6.055527 8.493065 7.151467 8.765883 10.700937 11.911412 10.417447 12.415577 11.636341 11.408593 7.635415 4.800626 8.327949 3.344695 1.776287 1.795880 0.000000 C17H19N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:13,22,15,16,10,19,11,17,9,18,7,21,6,20,8,12,14,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:41O1O1NN2NC3C3C3C3C3C3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4s7;s6s7;s6;s8s10;s4;s7;s5s12;s3;s3;s12;s14;s17;s1s18s19;s2s5;s21;s9;s10;s11;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5065574 0.1272496 0.1080348 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= 14535 NPrTT= 74439 LenC2= 12107 LenP2D= 38025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -972.193721028068 -972.207017483166 -0.013296455098 -971.898802568506 0.308214914660 -971.038183057132 0.860619511374 -971.038046288830 0.000136768302 -970.700633895070 0.337412393760 -971.361636772579 -0.661002877509 -964.945697688313 6.415939084266 -972.001439725571 -7.055742037258 -972.531312645217 -0.529872919646 -972.605235354515 -0.073922709299 -972.628140434092 -0.022905079577 -972.631709153592 -0.003568719500 -972.634740054808 -0.003030901216 -972.635144067475 -0.000404012667 -972.635246239156 -0.000102171680 -972.635258389480 -0.000012150324 -972.635271263776 -0.000012874296 -972.635272866529 -0.000001602753 -972.635272896634 -0.000000030104 -972.635272903181 -0.000000006547 -972.635272904569 -0.000000001388 -972.635272904601 -0.000000000032 -972.635272904588 0.000000000013 -972.635272905 24 9.678640363451e+02 -5.601116790692e+03 1.992570306200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863181. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 6.75D+03 7.72D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.44D+03 7.18D+00. 123 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.01D+00 2.25D-01. 123 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.84D-03 7.06D-03. 88 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 7.41D-07 5.65D-05. 11 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.02D-11 5.78D-07. 1 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 5.11D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 538.387 -63.336 241.569 -8.089 -5.316 130.466 1604.222 -454.761 629.984 -60.730 1.852 223.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3962.500S 2017-12-10T02:30:03.000+01:00 -18.73641 -18.73332 -14.04972 -14.03734 -14.02048 -10.00747 -9.96987 -9.96940 -9.96607 -9.96418 -9.95064 -9.95062 -9.94809 -9.93466 -9.92609 -9.91842 -9.91809 -9.91669 -9.91440 -9.90305 -9.90166 -9.89714 -0.95069 -0.91934 -0.89161 -0.88512 -0.85098 -0.78408 -0.75624 -0.71594 -0.70307 -0.69633 -0.68471 -0.66492 -0.64671 -0.63002 -0.60171 -0.58370 -0.55564 -0.55171 -0.52261 -0.51578 -0.49186 -0.47867 -0.46553 -0.45942 -0.43685 -0.42917 -0.42258 -0.41452 -0.40914 -0.40488 -0.39825 -0.39172 -0.38686 -0.38592 -0.38023 -0.37645 -0.37243 -0.36322 -0.36204 -0.35783 -0.34490 -0.34421 -0.33916 -0.33509 -0.33317 -0.32407 -0.32205 -0.30834 -0.28732 -0.27044 -0.23817 -0.23510 -0.23041 -0.20444 -0.20346 -0.18452 -0.17559 -0.13172 -0.05223 -0.04890 -0.03524 -0.00874 0.00655 0.04958 0.06152 0.07367 0.07650 0.08294 0.08521 0.08701 0.10516 0.10646 0.11126 0.11598 0.11802 0.12218 0.13308 0.13518 0.14411 0.14805 0.15270 0.15540 0.16006 0.16380 0.16957 0.17053 0.17435 0.17669 0.18410 0.19095 0.19709 0.20536 0.20840 0.20919 0.21743 0.22865 0.23382 0.23804 0.24633 0.25033 0.26202 0.27130 0.27726 0.28070 0.28166 0.29429 0.29789 0.30397 0.30936 0.30959 0.31328 0.31588 0.32183 0.32431 0.33148 0.34233 0.34704 0.35137 0.35356 0.36713 0.36944 0.37070 0.37291 0.38003 0.38370 0.38515 0.39256 0.39428 0.40087 0.40658 0.41550 0.41887 0.43070 0.43899 0.44540 0.44570 0.45165 0.46824 0.47133 0.48773 0.49415 0.50351 0.50867 0.51947 0.52588 0.54108 0.55158 0.56223 0.56904 0.57717 0.59343 0.60381 0.62029 0.62938 0.64015 0.65433 0.66466 0.67196 0.69292 0.70772 0.71232 0.71404 0.72266 0.75213 0.76171 0.76746 0.78822 0.79067 0.82046 0.82642 0.84355 0.85790 0.87450 0.89283 0.89822 0.92612 0.93426 0.94611 0.95398 0.96592 0.98036 0.99015 0.99934 1.01059 1.03644 1.04806 1.05735 1.06194 1.07081 1.07696 1.08479 1.09274 1.11266 1.11649 1.11970 1.12826 1.16000 1.16396 1.18356 1.19690 1.22454 1.23548 1.25314 1.29604 1.30481 1.33546 1.35441 1.41309 1.42577 1.47548 1.52367 1.57477 1.66407 1.72684 22.28233 22.33557 22.41466 22.50571 22.54942 22.55154 22.55709 22.56636 22.57926 22.61236 22.62432 22.64882 22.65487 22.68782 22.72366 22.74949 22.78076 31.49844 31.52792 31.58380 41.54288 41.57573 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 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.235956 -0.242711 -0.152549 -0.114166 -0.425506 0.418006 0.349330 0.036189 -0.517352 -0.351102 -0.378170 -0.007919 -0.811985 0.339377 -0.642705 -0.645249 -0.204376 -0.465817 -0.348785 0.172649 0.205643 -0.781549 0.243797 0.245074 0.249915 0.243638 0.250848 0.230830 0.240503 0.221644 0.238957 0.223062 0.242754 0.236717 0.269250 0.330266 0.256567 0.346350 0.256562 0.222185 0.255784 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 N N N C C C C C C C C C C C C C C C C C -0.235956 -0.242711 -0.152549 -0.114166 -0.079155 0.418006 0.349330 0.036189 -0.273556 -0.106028 -0.128255 -0.007919 -0.086670 0.339377 0.058398 0.057285 0.064874 -0.135551 -0.092217 0.172649 0.205643 -0.047018 0.00000 -5.32596576e+00 1.30366015e+00 1.99019099e-01 5.38386905e+02 -6.33364267e+01 2.41569206e+02 -8.08882685e+00 -5.31645320e+00 1.30465558e+02 -13.6433 -3.7183 -0.0005 -0.0001 0.0009 2.0514 30.3347 32.6773 43.0862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3099 32.6557 42.9587 57.3934 66.1952 74.9954 83.0603 93.5902 105.5307 115.3732 131.9856 138.8975 170.8417 191.6097 200.9878 208.3457 229.3816 258.7809 287.2335 312.8864 324.2834 336.2512 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