Gaussian 09 GINC-KIMIK2063 CBGUSER 000223613 EM64L-G09RevD.01 3-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 280.23999999999984 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:13.1,14.1,15.1,16.1/rA:38SSO1O1O1O1NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s7;s7;s8s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7218.inp" -scrdir="/scratch/" chk=000223613.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223613 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 32 32 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 9 5 6 8 10 11 12 13 14 15 16 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4462 1.4465 1.7251 1.7285 1.4462 1.4465 1.7251 1.7285 1.4914 1.4925 1.4914 1.4925 1.4849 1.4854 1.4849 1.4854 1.5445 1.1152 1.1148 1.5427 1.1171 1.1142 1.1152 1.1148 1.1171 1.1142 1.1063 1.1035 1.1039 1.1044 1.1084 1.1022 1.1039 1.1063 1.1035 1.1084 1.1022 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 11 2 2 13 1 1 15 2 2 17 7 7 7 13 13 19 7 7 7 14 14 21 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 27 27 28 9 9 9 30 30 31 10 10 10 33 33 34 10 10 10 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 4 7 9 7 9 9 6 8 10 8 10 10 11 12 12 13 14 14 15 16 16 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.4836 109.9132 106.7039 106.3708 110.8228 102.2175 119.4837 109.9132 106.7038 106.3709 110.8227 102.2175 115.3372 114.8341 112.123 115.3373 114.8341 112.123 113.6835 113.0937 113.1279 113.6835 113.0936 113.1279 109.7018 111.8644 108.9039 109.7621 109.0188 107.5228 109.1525 108.8689 112.0964 109.4784 109.5534 107.6509 109.7018 111.8643 108.9038 109.7622 109.0188 107.5227 109.1525 108.869 112.0964 109.4783 109.5534 107.6509 109.1955 109.836 114.1754 106.8355 108.4974 108.038 109.1128 109.6917 114.4109 106.8026 107.9576 108.5831 114.1754 109.1955 109.8361 108.4973 108.0379 106.8355 109.6917 114.4109 109.1128 108.5831 106.8026 107.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 7 7 5 5 6 6 10 10 5 5 6 6 8 8 1 1 1 12 12 12 1 1 1 11 11 11 2 2 2 14 14 14 2 2 2 13 13 13 1 1 1 16 16 16 1 1 1 15 15 15 2 2 2 18 18 18 2 2 2 17 17 17 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 12 11 12 11 12 15 16 15 16 15 16 13 14 13 14 13 14 17 18 17 18 17 18 13 19 20 13 19 20 14 21 22 14 21 22 11 23 24 11 23 24 12 25 26 12 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 -39.4916 93.2163 -170.185 -37.4771 73.5392 -153.7529 -175.2301 -44.4388 -43.6324 87.1589 69.3772 -159.8315 -39.4908 93.2173 -170.1843 -37.4762 73.54 -153.7519 -175.2306 -44.4393 -43.6329 87.1583 69.3768 -159.832 -168.2287 69.7207 -48.9865 57.8149 -64.2356 177.0571 166.8525 47.3977 -71.5881 -58.948 -178.4027 62.6115 -168.2285 69.7209 -48.9863 57.815 -64.2357 177.0572 166.8522 47.3974 -71.5884 -58.948 -178.4028 62.6114 -59.6229 -176.4697 62.0129 169.6027 52.7559 -68.7614 165.5255 48.8485 -73.4364 -63.4058 179.9171 57.6322 62.0125 -59.6233 -176.4702 -68.7618 169.6024 52.7555 48.8489 -73.436 165.526 179.9175 57.6325 -63.4054 -55.668 67.6287 -174.8395 67.6288 -169.0746 -51.5428 -174.8395 -51.5429 65.9889 57.8758 176.9524 -65.2125 176.9524 -63.971 53.8641 -65.2125 53.8642 171.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 12246 NPrTT= 59776 LenC2= 10566 LenP2D= 32332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.22D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00560 0.00562 0.00569 0.00569 0.00830 0.00867 0.00878 0.00910 0.00920 0.00964 0.01146 0.02063 0.02415 0.02578 0.02850 0.04176 0.04935 0.05144 0.05402 0.05725 0.06219 0.06287 0.06914 0.06921 0.06936 0.06938 0.07039 0.07589 0.07708 0.07710 0.07717 0.08154 0.08248 0.08324 0.08369 0.08505 0.09255 0.10292 0.10531 0.10981 0.11008 0.11997 0.12032 0.12154 0.12280 0.14248 0.14857 0.15189 0.15878 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16026 0.16040 0.16151 0.16432 0.16482 0.16711 0.17124 0.17677 0.17732 0.18384 0.18613 0.19888 0.24871 0.25000 0.27039 0.27857 0.30418 0.31235 0.31676 0.31860 0.32020 0.32051 0.32098 0.32114 0.32158 0.32158 0.32620 0.32671 0.32768 0.32834 0.32972 0.32995 0.33026 0.33113 0.33197 0.33213 0.33235 0.33252 0.33295 0.33300 0.33331 0.33444 0.33741 0.33959 0.34016 0.34052 0.34167 0.41256 0.97122 0.97503 0.97650 RFO step: Lambda=-9.61556417D-08. 1 2 0.00113914 0.00000071 0.00000071 0.00000052 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 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 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 3.07806 3.07889 3.53610 3.58257 3.07806 3.07889 3.53610 3.58257 2.81703 2.82372 2.81703 2.82372 2.81006 2.81243 2.81006 2.81243 2.92093 2.09605 2.08402 2.91719 2.08324 2.09776 2.09605 2.08402 2.08324 2.09776 2.08158 2.08858 2.09640 2.08840 2.08274 2.09767 2.09640 2.08158 2.08858 2.08274 2.09767 2.08840 2.09355 1.98280 1.84486 1.83659 2.00342 1.65656 2.09355 1.98280 1.84486 1.83659 2.00342 1.65655 1.94149 1.94594 1.96572 1.94149 1.94594 1.96572 1.90902 1.92072 1.99819 1.90902 1.92072 1.99819 1.86436 1.95895 1.89506 1.91776 1.91470 1.91216 1.85596 1.89816 1.96309 1.92433 1.90975 1.91193 1.86436 1.95895 1.89506 1.91776 1.91470 1.91216 1.85596 1.89816 1.96309 1.92433 1.90975 1.91193 1.90599 1.86280 1.98329 1.89392 1.91308 1.90237 1.86140 1.90407 1.98597 1.89452 1.90321 1.91224 1.98329 1.90600 1.86280 1.91308 1.90237 1.89392 1.90407 1.98597 1.86140 1.91224 1.89452 1.90321 -0.60923 1.60092 -2.93280 -0.72265 1.30213 -2.77090 -2.92045 -0.71102 -0.57274 1.63670 1.33447 -2.73928 -0.60923 1.60093 -2.93280 -0.72265 1.30213 -2.77090 -2.92045 -0.71101 -0.57273 1.63670 1.33447 -2.73928 -2.98392 1.19631 -0.92019 1.10002 -1.00294 -3.11943 2.97101 0.89891 -1.22209 -1.11533 3.09575 0.97475 -2.98392 1.19630 -0.92019 1.10002 -1.00294 -3.11943 2.97101 0.89891 -1.22209 -1.11533 3.09576 0.97475 -0.90788 -2.95197 1.23383 -3.07251 1.16658 -0.93080 2.81373 0.77068 -1.37037 -1.31108 2.92906 0.78801 1.23383 -0.90788 -2.95197 -0.93081 -3.07251 1.16658 0.77069 -1.37036 2.81373 2.92907 0.78802 -1.31108 -1.02492 1.10420 -3.07576 1.10420 -3.04987 -0.94664 -3.07576 -0.94664 1.15659 1.05197 3.10680 -1.07246 3.10680 -1.12155 0.98237 -1.07246 0.98237 3.08630 0.00003 0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00008 0.00008 0.00008 0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00005 0.00003 -0.00001 -0.00004 -0.00005 0.00003 0.00013 0.00008 0.00013 0.00008 0.00027 0.00020 0.00027 0.00020 0.00015 -0.00004 -0.00001 0.00011 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00002 -0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00011 -0.00014 -0.00002 0.00011 -0.00018 0.00012 0.00011 -0.00014 -0.00002 0.00011 -0.00018 0.00012 -0.00014 -0.00005 0.00010 -0.00014 -0.00005 0.00010 -0.00019 -0.00017 -0.00016 -0.00019 -0.00017 -0.00016 -0.00018 0.00001 -0.00003 -0.00002 0.00012 0.00010 -0.00016 -0.00006 0.00003 0.00015 -0.00006 0.00010 -0.00018 0.00001 -0.00003 -0.00002 0.00012 0.00010 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0.00017 0.00008 0.00027 0.00009 0.00009 -0.00010 0.00002 0.00009 0.00009 -0.00010 0.00002 -0.00008 -0.00002 -0.00008 -0.00002 0.00008 0.00015 0.00008 0.00015 -0.00008 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00005 0.00000 -0.00004 0.00000 0.00006 -0.00006 0.00005 0.00000 -0.00004 0.00000 0.00006 -0.00006 0.00005 0.00005 0.00012 0.00002 0.00005 0.00012 0.00002 0.00004 -0.00015 -0.00012 0.00004 -0.00015 -0.00012 0.00000 -0.00004 -0.00011 0.00013 -0.00003 0.00004 0.00007 -0.00005 -0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00011 0.00013 -0.00003 0.00004 0.00007 -0.00005 -0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00010 -0.00013 -0.00001 0.00007 0.00018 0.00003 0.00001 -0.00014 -0.00005 0.00008 0.00007 -0.00013 -0.00001 -0.00010 0.00007 0.00018 -0.00001 0.00001 -0.00014 0.00003 0.00007 -0.00005 0.00008 0.00003 0.00018 0.00001 0.00017 0.00004 0.00019 -0.00032 -0.00055 -0.00037 -0.00061 -0.00030 -0.00053 0.00003 0.00018 0.00001 0.00017 0.00004 0.00019 -0.00032 -0.00055 -0.00037 -0.00060 -0.00030 -0.00053 0.00022 0.00008 0.00013 0.00001 -0.00013 -0.00008 -0.00001 -0.00004 0.00003 0.00016 0.00013 0.00021 0.00022 0.00008 0.00013 0.00001 -0.00013 -0.00008 -0.00001 -0.00004 0.00003 0.00016 0.00013 0.00021 -0.00006 0.00002 -0.00007 0.00020 0.00027 0.00019 0.00024 0.00027 0.00028 0.00008 0.00012 0.00012 -0.00007 -0.00006 0.00002 0.00019 0.00020 0.00027 0.00027 0.00028 0.00024 0.00012 0.00012 0.00008 -0.00011 -0.00009 0.00003 -0.00009 -0.00006 0.00005 0.00003 0.00005 0.00017 -0.00023 -0.00024 -0.00023 -0.00024 -0.00025 -0.00024 -0.00023 -0.00024 -0.00023 0.00007 0.00004 -0.00015 0.00005 0.00007 0.00004 -0.00015 0.00005 0.00005 0.00006 0.00005 0.00006 0.00035 0.00035 0.00035 0.00035 0.00007 -0.00004 -0.00002 0.00008 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 0.00011 -0.00018 -0.00003 0.00016 -0.00023 0.00017 0.00011 -0.00018 -0.00003 0.00016 -0.00023 0.00017 -0.00009 0.00006 0.00012 -0.00009 0.00007 0.00012 -0.00016 -0.00032 -0.00028 -0.00015 -0.00032 -0.00028 -0.00018 -0.00003 -0.00014 0.00012 0.00009 0.00014 -0.00009 -0.00011 -0.00002 0.00016 -0.00004 0.00009 -0.00018 -0.00003 -0.00014 0.00012 0.00009 0.00014 -0.00009 -0.00011 -0.00002 0.00016 -0.00004 0.00009 -0.00010 -0.00013 -0.00015 0.00016 0.00012 0.00011 -0.00010 -0.00007 -0.00011 0.00018 0.00001 0.00011 -0.00015 -0.00010 -0.00013 0.00012 0.00011 0.00016 -0.00007 -0.00011 -0.00010 0.00011 0.00018 0.00001 0.00045 0.00059 0.00031 0.00045 0.00046 0.00060 -0.00051 -0.00120 -0.00058 -0.00127 -0.00037 -0.00106 0.00045 0.00059 0.00031 0.00045 0.00046 0.00060 -0.00051 -0.00120 -0.00058 -0.00127 -0.00037 -0.00106 0.00037 0.00036 0.00030 0.00026 0.00025 0.00020 -0.00012 -0.00020 -0.00023 -0.00010 -0.00018 -0.00021 0.00037 0.00036 0.00030 0.00026 0.00025 0.00020 -0.00012 -0.00020 -0.00023 -0.00010 -0.00018 -0.00021 -0.00049 -0.00055 -0.00051 0.00025 0.00019 0.00023 0.00107 0.00096 0.00095 0.00041 0.00029 0.00029 -0.00051 -0.00049 -0.00055 0.00023 0.00026 0.00019 0.00096 0.00095 0.00107 0.00029 0.00029 0.00041 -0.00017 -0.00025 0.00005 -0.00025 -0.00033 -0.00003 0.00005 -0.00003 0.00027 -0.00016 -0.00026 -0.00007 -0.00026 -0.00036 -0.00016 -0.00007 -0.00016 0.00003 3.07814 3.07893 3.53595 3.58261 3.07814 3.07893 3.53595 3.58261 2.81708 2.82378 2.81708 2.82378 2.81041 2.81278 2.81041 2.81278 2.92100 2.09601 2.08400 2.91727 2.08324 2.09773 2.09601 2.08400 2.08324 2.09773 2.08156 2.08854 2.09637 2.08835 2.08272 2.09766 2.09637 2.08156 2.08854 2.08272 2.09766 2.08835 2.09366 1.98262 1.84483 1.83675 2.00319 1.65673 2.09366 1.98262 1.84483 1.83675 2.00319 1.65672 1.94140 1.94600 1.96584 1.94139 1.94600 1.96584 1.90887 1.92041 1.99791 1.90887 1.92041 1.99791 1.86419 1.95892 1.89492 1.91788 1.91479 1.91230 1.85587 1.89805 1.96307 1.92449 1.90971 1.91202 1.86419 1.95892 1.89492 1.91788 1.91479 1.91230 1.85587 1.89805 1.96307 1.92449 1.90971 1.91202 1.90590 1.86267 1.98314 1.89408 1.91320 1.90248 1.86130 1.90400 1.98586 1.89470 1.90323 1.91235 1.98314 1.90590 1.86267 1.91320 1.90248 1.89408 1.90400 1.98586 1.86130 1.91235 1.89470 1.90323 -0.60878 1.60151 -2.93249 -0.72220 1.30259 -2.77030 -2.92096 -0.71222 -0.57332 1.63543 1.33410 -2.74034 -0.60877 1.60151 -2.93249 -0.72220 1.30259 -2.77030 -2.92096 -0.71222 -0.57331 1.63543 1.33410 -2.74034 -2.98355 1.19666 -0.91988 1.10029 -1.00269 -3.11923 2.97089 0.89871 -1.22232 -1.11543 3.09557 0.97454 -2.98355 1.19666 -0.91988 1.10029 -1.00269 -3.11924 2.97089 0.89871 -1.22232 -1.11543 3.09557 0.97454 -0.90837 -2.95252 1.23332 -3.07226 1.16677 -0.93057 2.81480 0.77164 -1.36942 -1.31067 2.92936 0.78830 1.23332 -0.90837 -2.95252 -0.93057 -3.07226 1.16677 0.77164 -1.36941 2.81480 2.92936 0.78830 -1.31067 -1.02508 1.10395 -3.07571 1.10395 -3.05020 -0.94667 -3.07571 -0.94667 1.15686 1.05181 3.10654 -1.07252 3.10654 -1.12191 0.98221 -1.07252 0.98221 3.08633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.004789 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584794e-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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 9 5 6 8 10 11 12 13 14 15 16 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.6288 1.6293 1.8712 1.8958 1.6288 1.6293 1.8712 1.8958 1.4907 1.4942 1.4907 1.4942 1.487 1.4883 1.487 1.4883 1.5457 1.1092 1.1028 1.5437 1.1024 1.1101 1.1092 1.1028 1.1024 1.1101 1.1015 1.1052 1.1094 1.1051 1.1021 1.11 1.1094 1.1015 1.1052 1.1021 1.11 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 11 2 2 13 1 1 15 2 2 17 7 7 7 13 13 19 7 7 7 14 14 21 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 27 27 28 9 9 9 30 30 31 10 10 10 33 33 34 10 10 10 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 4 7 9 7 9 9 6 8 10 8 10 10 11 12 12 13 14 14 15 16 16 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.9518 113.6063 105.7026 105.2287 114.7877 94.9136 119.9518 113.6062 105.7025 105.2288 114.7877 94.9135 111.2392 111.4939 112.6277 111.239 111.4941 112.6277 109.3788 110.0493 114.4877 109.3789 110.0494 114.4877 106.8201 112.2398 108.5789 109.8794 109.7043 109.559 106.3385 108.7566 112.4766 110.256 109.4205 109.5455 106.8201 112.2398 108.5789 109.8795 109.7043 109.559 106.3385 108.7565 112.4766 110.256 109.4205 109.5455 109.2055 106.7308 113.6343 108.5137 109.6114 108.9979 106.6504 109.095 113.7879 108.5481 109.0461 109.5635 113.6343 109.2055 106.7308 109.6114 108.9979 108.5137 109.095 113.7879 106.6504 109.5635 108.5481 109.0461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 7 7 5 5 6 6 10 10 5 5 6 6 8 8 1 1 1 12 12 12 1 1 1 11 11 11 2 2 2 14 14 14 2 2 2 13 13 13 1 1 1 16 16 16 1 1 1 15 15 15 2 2 2 18 18 18 2 2 2 17 17 17 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 12 11 12 11 12 15 16 15 16 15 16 13 14 13 14 13 14 17 18 17 18 17 18 13 19 20 13 19 20 14 21 22 14 21 22 11 23 24 11 23 24 12 25 26 12 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 -34.9064 91.7261 -168.0373 -41.4048 74.6065 -158.761 -167.3297 -40.7384 -32.8153 93.776 76.4593 -156.9494 -34.9062 91.7263 -168.037 -41.4046 74.6067 -158.7608 -167.3295 -40.7381 -32.8151 93.7763 76.4596 -156.949 -170.9658 68.5432 -52.7227 63.0267 -57.4642 -178.7302 170.2262 51.5037 -70.0208 -63.9038 177.3737 55.8492 -170.9658 68.5432 -52.7228 63.0267 -57.4643 -178.7303 170.2264 51.5039 -70.0206 -63.9037 177.3737 55.8493 -52.0176 -169.1354 70.6932 -176.0418 66.8404 -53.3311 161.2146 44.1569 -78.5161 -75.1194 167.8229 45.1499 70.6932 -52.0176 -169.1353 -53.3312 -176.042 66.8402 44.1571 -78.516 161.2148 167.8232 45.1502 -75.1191 -58.7235 63.266 -176.2279 63.2659 -174.7446 -54.2385 -176.228 -54.2385 66.2676 60.2737 178.0067 -61.4472 178.0067 -64.2602 56.2859 -61.4472 56.2858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23999999999984 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1.109180 2.758705 2.187558 3.348869 4.933398 4.837436 4.525487 5.689582 0.000000 2.876859 4.953279 3.182364 4.373469 5.257626 6.170118 2.118013 3.404102 2.742619 5.161386 1.102815 3.423389 2.180558 3.901740 3.693092 3.738147 5.768741 6.282657 1.807067 0.000000 2.877734 4.960794 4.010515 2.506580 5.822885 5.025284 2.123069 3.404752 4.275970 6.103779 3.423426 1.102404 3.913320 2.185570 4.340015 5.514972 6.173438 7.472565 3.752714 4.229157 0.000000 3.105694 4.362239 3.539334 3.422849 5.551188 4.556203 2.175631 2.675958 4.693284 5.003149 2.751681 1.110087 3.323204 2.180577 5.254022 5.797373 4.809710 6.471008 2.560724 3.755808 1.807325 0.000000 4.392450 3.079887 5.234044 5.371867 2.949844 4.394057 2.706916 2.168894 4.348696 3.918754 2.187558 3.348870 1.109180 2.758707 4.525481 5.689593 4.933400 4.837426 3.103719 2.483096 4.149726 4.020608 0.000000 4.953283 2.876854 5.257637 6.170117 3.182352 4.373466 3.404102 2.118012 5.161392 2.742612 2.180558 3.901739 1.102814 3.423390 5.768736 6.282670 3.693094 3.738133 2.483096 2.555261 4.940992 4.102363 1.807067 0.000000 4.960792 2.877740 5.822883 5.025276 4.010523 2.506589 3.404752 2.123070 6.103781 4.275970 3.913321 2.185570 3.423427 1.102404 6.173436 7.472566 4.340014 5.514977 4.149725 4.940992 2.555912 2.495670 3.752715 4.229157 0.000000 4.362235 3.105696 5.551187 4.556191 3.539338 3.422849 2.675958 2.175631 5.003151 4.693284 3.323204 2.180577 2.751682 1.110087 4.809706 6.471009 5.254023 5.797375 4.020608 4.102365 2.495668 3.096453 2.560726 3.755809 1.807325 0.000000 2.851892 6.384289 4.361011 3.136879 6.381095 7.138624 2.750437 4.956221 2.121849 7.487727 3.706346 3.759260 4.299726 4.323991 1.101526 3.436560 8.161424 8.578072 4.652992 3.542047 3.645518 4.706264 3.798250 5.231309 5.264301 3.799344 0.000000 3.736604 7.700148 4.896104 4.278811 7.504438 8.656367 4.082763 6.311812 2.092605 8.594570 4.637715 5.340722 5.337839 5.938712 1.105227 2.773721 9.372288 9.580684 5.545574 4.047351 5.328796 6.175222 4.779753 6.057397 6.944004 5.437545 1.791099 0.000000 3.096319 8.078887 4.410740 2.988092 8.171006 8.759676 3.948289 6.519274 2.182796 9.092808 4.958976 4.909981 5.873258 5.812349 1.109365 2.778282 9.642661 10.248874 5.715521 4.659617 4.573137 5.688564 5.505130 6.759627 6.672098 5.409766 1.806751 1.802912 0.000000 3.726859 8.758403 3.959752 4.747179 8.815758 9.850412 4.758093 7.157640 2.092561 9.153167 4.865044 6.163158 6.029589 7.105573 2.842379 1.105132 9.739367 10.207220 5.366695 4.001077 6.351760 6.616478 5.877026 6.477423 8.131508 6.983934 3.810904 2.666931 3.258146 0.000000 2.799780 8.441117 2.425440 3.939578 8.825353 9.410188 4.207691 6.682095 2.121994 8.686031 4.319719 5.448186 5.753825 6.635205 3.427624 1.102139 9.012155 9.887110 4.489852 3.673567 5.670554 5.633606 5.920240 6.204041 7.566477 6.780471 4.225055 3.791000 3.730874 1.791906 0.000000 3.189081 9.183092 3.530358 3.673078 9.447238 10.030548 4.728879 7.442430 2.186287 9.748189 5.289600 5.886890 6.601350 7.075911 2.727424 1.110039 10.149646 10.953635 5.698680 4.726004 5.798623 6.294660 6.534008 7.246607 7.981443 7.000187 3.742797 3.064293 2.540272 1.803926 1.807270 0.000000 8.078899 3.096319 8.171025 8.759685 4.410739 2.988094 6.519282 3.948293 9.092819 2.182796 5.873265 5.812357 4.958979 4.909986 9.642663 10.248891 1.109365 2.778282 5.505139 6.759633 6.672106 5.409778 5.715521 4.659618 4.573142 5.688567 8.900893 10.210111 10.409876 10.721125 9.990630 11.057051 0.000000 6.384302 2.851893 6.381116 7.138632 4.361012 3.136877 4.956230 2.750442 7.487742 2.121849 4.299738 4.323996 3.706355 3.759261 8.161430 8.578092 1.101526 3.436560 3.798263 5.231322 5.264304 3.799350 4.652998 3.542056 3.645514 4.706264 7.515571 8.793222 8.900897 9.110320 8.265496 9.369112 1.806751 0.000000 7.700153 3.736604 7.504451 8.656369 4.896104 4.278812 6.311814 4.082763 8.594577 2.092605 5.337842 5.938712 4.637717 5.340721 9.372287 9.580699 1.105227 2.773719 4.779756 6.057400 6.944003 5.437545 5.545575 4.047353 5.328793 6.175221 8.793214 9.875567 10.210109 9.978627 9.189107 10.475235 1.802912 1.791099 0.000000 8.441107 2.799785 8.825349 9.410177 2.425444 3.939588 6.682085 4.207689 8.686019 2.121995 5.753809 6.635203 4.319706 5.448189 9.012135 9.887104 3.427624 1.102139 5.920225 6.204021 7.566477 6.780469 4.489839 3.673547 5.670563 5.633611 8.265472 9.189087 9.990609 9.995808 9.869273 10.832569 3.730876 4.225056 3.790998 0.000000 9.183091 3.189081 9.447244 10.030544 3.530355 3.673084 7.442427 4.728878 9.748186 2.186288 6.601343 7.075914 5.289592 5.886894 10.149633 10.953637 2.727425 1.110039 6.534002 7.246596 7.981446 7.000191 5.698669 4.725991 5.798631 6.294662 9.369093 10.475222 11.057036 11.198015 10.832578 11.861619 2.540274 3.742799 3.064294 1.807269 0.000000 8.758395 3.726860 8.815756 9.850402 3.959755 4.747183 7.157631 4.758089 9.153159 2.092561 6.029577 7.105567 4.865035 6.163156 9.739351 10.207220 2.842376 1.105132 5.877012 6.477408 8.131503 6.983927 5.366687 4.001065 6.351762 6.616478 9.110299 9.978613 10.721108 10.350650 9.995813 11.198013 3.258143 3.810901 2.666926 1.791906 1.803925 0.000000 0.7625891 0.1453001 0.1444843 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= 225 225 225 226 226 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 59776 LenC2= 10478 LenP2D= 31896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 225 225 225 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1630.25711707100 -1630.07042392819 0.186693142813 -1630.75808773645 -0.687663808260 -1630.70965601774 0.048431718710 -1631.07786080405 -0.368204786310 -1631.16301436956 -0.085153565509 -1631.16714640250 -0.004132032944 -1631.16878940429 -0.001643001792 -1631.16883793824 -0.000048533949 -1631.16884314788 -0.000005209642 -1631.16866025484 0.000182893048 -1631.16866077004 -0.000000515200 -1631.16866058627 0.000000183765 -1631.16866094494 -0.000000358673 -1631.16866095788 -0.000000012938 -1631.16866095842 -0.000000000541 -1631.16866095852 -0.000000000101 -1631.16866095857 -0.000000000042 -1631.16866096 18 1.627621097810e+03 -7.580405409376e+03 2.452385985412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78269031e-05 1.32949227e+00 4.95063517e-05 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 16 16 8 8 8 8 7 7 7 7 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 -0.055098256 0.064231948 0.094934579 0.055095813 0.064240894 -0.094931356 0.019185124 0.080149313 -0.166192304 0.059501350 -0.174813391 0.024367466 -0.019189466 0.080137374 0.166199566 -0.059493699 -0.174814317 -0.024380370 -0.045594810 0.004684208 0.014744732 0.045594785 0.004686606 -0.014744171 0.020124216 0.026735578 0.035131516 -0.020124761 0.026737136 -0.035129384 0.002395911 0.006563481 -0.001200442 0.003284258 -0.009860766 0.002193177 -0.002396538 0.006562857 0.001201377 -0.003283684 -0.009861707 -0.002194548 -0.010181766 -0.000042143 0.006247343 -0.000519859 0.011252710 -0.010206242 0.010181924 -0.000041852 -0.006248039 0.000518962 0.011252104 0.010206885 0.000466264 -0.002738775 0.002658896 -0.003046475 -0.005477187 -0.000781150 -0.004622267 0.007136418 -0.001033560 -0.000240343 0.002599035 0.001525758 -0.000466083 -0.002738556 -0.002659309 0.003046631 -0.005476820 0.000780523 0.004622130 0.007137116 0.001034353 0.000240333 0.002599100 -0.001525227 0.001538682 -0.000930133 -0.001572690 0.000329053 0.002707391 -0.003788073 0.002869991 -0.002762865 -0.002416440 -0.003213769 -0.001050053 0.001888414 -0.000496232 -0.002659382 0.003157228 0.001936098 -0.005725235 0.000964294 -0.002869605 -0.002762702 0.002416396 -0.001539215 -0.000930213 0.001572767 -0.000329119 0.002707046 0.003788344 0.000496302 -0.002659162 -0.003157322 -0.001935836 -0.005725274 -0.000964597 0.003213955 -0.001049784 -0.001888392 0.174814317 0.039900227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1631.30135455290 -1631.30139042664 -0.000035873745 -1631.30137185524 0.000018571402 -1631.30139075850 -0.000018903262 -1631.30139173533 -0.000000976829 -1631.30139176699 -0.000000031661 -1631.30139177248 -0.000000005489 -1631.30139177394 -0.000000001463 -1631.30139177394 0.000000000000 -1631.30139177401 -0.000000000063 -1631.30139177 10 1.625295666527e+03 -7.443480045973e+03 2.386285381125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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-0.08303 -0.08172 -0.02176 -0.06957 0.06943 -0.00005 -0.10724 -0.11008 -0.02799 -0.00111 0.01263 0.01329 0.00544 0.00499 -0.00173 0.00249 0.00889 -0.00825 -0.01730 -0.01675 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74112 1.22725 0.97916 1.00403 1.16146 0.53931 1.79701 1.79568 1.79594 0.21036 0.20880 0.20925 0.68554 0.68737 0.68534 0.51066 0.33125 0.38657 0.74112 1.22725 0.97916 1.00403 1.16146 0.53931 1.79701 1.79568 1.79594 0.21036 0.20880 0.20925 0.68554 0.68737 0.68534 0.51067 0.33126 0.38656 1.13287 0.85888 0.98062 1.01962 1.20550 1.15058 0.90061 0.49560 0.45608 0.32674 1.13287 0.85888 0.98114 1.01885 1.17587 0.86018 1.21990 0.47948 0.30766 0.48968 1.13287 0.85888 0.98062 1.01962 1.20550 1.15061 0.90058 0.49560 0.45609 0.32673 1.13287 0.85888 0.98114 1.01885 1.17588 0.86018 1.21989 0.47949 0.30766 0.48968 1.15981 0.83040 0.85414 0.87563 0.81957 0.92184 1.14706 0.19502 0.08663 0.45030 1.15981 0.83040 0.85414 0.87563 0.81957 0.92184 1.14706 0.19502 0.08662 0.45030 1.15986 0.83039 0.86519 0.83550 1.07444 0.93810 0.85760 0.29978 0.29015 0.12331 1.15986 0.83039 0.86519 0.83550 1.07443 0.93810 0.85761 0.29977 0.29017 0.12330 1.17432 0.81417 0.73389 0.63582 0.85824 0.83603 0.94042 0.06957 0.10094 0.18438 1.17432 0.81418 0.73355 0.63740 0.85858 0.84037 0.93417 0.07115 0.10462 0.18646 1.17432 0.81417 0.73389 0.63582 0.85825 0.83603 0.94042 0.06958 0.10094 0.18437 1.17432 0.81418 0.73355 0.63740 0.85857 0.84038 0.93418 0.07115 0.10462 0.18647 1.17427 0.81437 0.73615 0.69123 0.96920 0.92794 0.78559 0.22531 0.18423 0.08009 1.17427 0.81438 0.73448 0.69828 0.82229 0.90166 0.96002 0.10900 0.17322 0.20965 1.17427 0.81437 0.73615 0.69123 0.96920 0.92795 0.78558 0.22531 0.18424 0.08008 1.17427 0.81438 0.73448 0.69828 0.82228 0.90167 0.96002 0.10899 0.17323 0.20965 0.50833 0.24455 0.50832 0.23236 0.50673 0.21836 0.50917 0.25597 0.50833 0.24455 0.50832 0.23236 0.50673 0.21836 0.50917 0.25597 0.50770 0.22528 0.50659 0.25510 0.50707 0.25453 0.50664 0.24762 0.50439 0.21535 0.50894 0.26636 0.50707 0.25453 0.50770 0.22528 0.50659 0.25510 0.50439 0.21535 0.50894 0.26636 0.50664 0.24762 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 S S O O O O N N N N 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 1.043903 1.043903 -0.527097 -0.524522 -0.527097 -0.524522 -0.340403 -0.340403 -0.274324 -0.274324 -0.347775 -0.354805 -0.347774 -0.354806 -0.588368 -0.597246 -0.588368 -0.597246 0.247112 0.259318 0.274912 0.234855 0.247112 0.259319 0.274912 0.234855 0.267018 0.238314 0.238398 0.245746 0.280258 0.224706 0.238398 0.267018 0.238314 0.280259 0.224706 0.245746 0.00000 -3.97469980e-05 1.60710735e+00 5.81650058e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 4.0849 0.0001 4.0849 -120.2071 -126.1897 -131.2018 -0.0009 29.0168 0.0009 5.6591 -0.3235 -5.3356 -0.0009 29.0168 0.0009 -0.0158 -9.3822 -0.0009 0.0014 110.0220 0.0053 -0.0022 -13.5682 0.0012 8.3740 -7392.0167 -998.8503 -984.6266 -0.0703 439.2198 -0.0853 0.0004 159.7555 0.0041 -1551.9059 -1563.0739 -321.1546 0.0093 29.2894 -0.0318 0 -1631.3013918 3.001E-9 2.829E-5 4.2073924,-0.2404932,-3.9668992,-0.0006674,21.5732449,0.0006387 C01 [X(C8H20N4O4S2)] -0.0000397 1.6071074 0.0000582 @ -0.000042040 -0.000002601 0.000027941 0.000042043 -0.000002568 -0.000027966 -0.000004174 0.000023748 -0.000021456 0.000018839 -0.000020516 0.000013706 0.000004176 0.000023715 0.000021451 -0.000018832 -0.000020550 -0.000013715 0.000022584 0.000002882 -0.000014429 -0.000022585 0.000002885 0.000014428 -0.000082889 0.000019263 -0.000024496 0.000082887 0.000019207 0.000024533 -0.000002876 0.000031308 -0.000043611 0.000001036 -0.000026523 -0.000008674 0.000002870 0.000031307 0.000043618 -0.000001019 -0.000026524 0.000008666 0.000024040 -0.000048031 0.000108519 0.000096308 0.000043447 -0.000031125 -0.000024044 -0.000048030 -0.000108530 -0.000096318 0.000043432 0.000031143 0.000006885 -0.000011875 0.000007095 0.000006520 -0.000014903 0.000007737 0.000011452 0.000008262 0.000002800 -0.000001903 0.000005786 0.000009163 -0.000006888 -0.000011886 -0.000007096 -0.000006533 -0.000014915 -0.000007733 -0.000011437 0.000008256 -0.000002809 0.000001915 0.000005773 -0.000009168 -0.000003126 0.000003525 -0.000004994 -0.000010394 0.000002698 -0.000010370 -0.000004138 0.000007316 -0.000010917 -0.000005556 -0.000013203 0.000005089 -0.000007216 -0.000003812 0.000006756 -0.000010437 -0.000006645 0.000012905 0.000004143 0.000007303 0.000010915 0.000003133 0.000003514 0.000004983 0.000010399 0.000002685 0.000010372 0.000007202 -0.000003834 -0.000006750 0.000010434 -0.000006670 -0.000012902 0.000005542 -0.000013227 -0.000005080 280.23999999999984 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:13.1,14.1,15.1,16.1/rA:38SSO1O1O1O1NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s7;s7;s8s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000223613 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C8H20N4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.23999999999984 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:13.1,14.1,15.1,16.1/rA:38SSO1O1O1O1NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s7;s7;s8s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7904.inp" -scrdir="/scratch/" chk=000223613-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 000223613 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 32 32 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000112 0.000028 0.009683 0.003930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.820037e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1800.5976187701 236 536 236 80 80 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 38 38 38 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 0 280.23999999999984 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:13.1,14.1,15.1,16.1/rA:38SSO1O1O1O1NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s7;s7;s8s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425492 0.000000 1.628840 7.046259 0.000000 1.629280 7.083524 2.820929 0.000000 7.046252 1.628841 7.826769 7.762576 0.000000 7.083528 1.629279 7.762586 7.423788 2.820929 0.000000 1.871224 4.584898 2.931840 2.785260 5.191536 5.318810 0.000000 4.584897 1.871226 5.191541 5.318806 2.931839 2.785263 2.785416 0.000000 1.895813 7.047664 2.814020 2.972990 7.262654 7.977017 2.775482 5.367697 0.000000 7.047662 1.895813 7.262660 7.977013 2.814020 2.972990 5.367695 2.775480 7.674574 0.000000 2.782932 4.143768 3.184650 4.091074 4.714686 5.222354 1.490707 2.438210 3.275456 4.462758 0.000000 2.789846 4.140427 3.703605 3.037970 5.078851 4.435499 1.494249 2.431795 4.130178 5.109424 2.483747 0.000000 4.143770 2.782928 4.714695 5.222352 3.184641 4.091072 2.438211 1.490706 4.462762 3.275451 1.545691 2.924852 0.000000 4.140424 2.789849 5.078851 4.435492 3.703608 3.037974 2.431796 1.494249 5.109426 4.130177 2.924852 1.543713 2.483747 0.000000 2.770589 7.258167 4.089976 3.179176 7.277115 8.085439 3.273970 5.734246 1.487019 8.195129 4.087406 4.442429 4.935608 5.214084 0.000000 2.782739 8.396816 3.032480 3.735990 8.632237 9.360198 4.100389 6.685607 1.488274 8.846889 4.416979 5.403977 5.724408 6.504497 2.502165 0.000000 7.258175 2.770590 7.277131 8.085444 4.089976 3.179177 5.734252 3.273972 8.195137 1.487019 4.935612 5.214087 4.087408 4.442430 8.834222 9.300930 0.000000 8.396810 2.782740 8.632238 9.360191 3.032481 3.735996 6.685601 4.100387 8.846882 1.488274 5.724397 6.504495 4.416969 5.403978 9.300915 10.011951 2.502164 0.000000 3.079892 4.392449 2.949856 4.394062 5.234036 5.371872 2.168894 2.706916 3.918759 4.348690 1.109179 2.758706 2.187558 3.348869 4.933398 4.837437 4.525487 5.689582 0.000000 2.876859 4.953279 3.182364 4.373469 5.257626 6.170118 2.118013 3.404101 2.742619 5.161386 1.102815 3.423390 2.180558 3.901740 3.693092 3.738147 5.768741 6.282657 1.807067 0.000000 2.877734 4.960794 4.010514 2.506580 5.822885 5.025284 2.123069 3.404752 4.275970 6.103779 3.423426 1.102404 3.913320 2.185570 4.340014 5.514971 6.173439 7.472565 3.752714 4.229157 0.000000 3.105694 4.362239 3.539335 3.422849 5.551188 4.556203 2.175631 2.675958 4.693284 5.003149 2.751680 1.110087 3.323203 2.180577 5.254022 5.797373 4.809710 6.471007 2.560723 3.755808 1.807325 0.000000 4.392449 3.079887 5.234044 5.371867 2.949845 4.394057 2.706916 2.168894 4.348695 3.918755 2.187558 3.348870 1.109180 2.758707 4.525481 5.689593 4.933400 4.837427 3.103719 2.483096 4.149725 4.020608 0.000000 4.953282 2.876854 5.257637 6.170117 3.182352 4.373466 3.404102 2.118012 5.161391 2.742613 2.180558 3.901739 1.102814 3.423390 5.768736 6.282670 3.693094 3.738133 2.483095 2.555261 4.940992 4.102363 1.807067 0.000000 4.960791 2.877740 5.822883 5.025276 4.010522 2.506589 3.404752 2.123070 6.103781 4.275970 3.913320 2.185570 3.423426 1.102404 6.173436 7.472566 4.340014 5.514976 4.149725 4.940992 2.555912 2.495669 3.752715 4.229157 0.000000 4.362235 3.105696 5.551188 4.556191 3.539338 3.422849 2.675958 2.175631 5.003151 4.693284 3.323205 2.180577 2.751683 1.110087 4.809706 6.471009 5.254023 5.797375 4.020608 4.102365 2.495668 3.096453 2.560726 3.755810 1.807325 0.000000 2.851892 6.384288 4.361011 3.136879 6.381095 7.138623 2.750437 4.956220 2.121849 7.487727 3.706347 3.759260 4.299726 4.323991 1.101527 3.436560 8.161424 8.578071 4.652992 3.542047 3.645518 4.706264 3.798249 5.231309 5.264301 3.799343 0.000000 3.736603 7.700148 4.896103 4.278811 7.504438 8.656367 4.082763 6.311812 2.092604 8.594570 4.637716 5.340722 5.337839 5.938713 1.105227 2.773721 9.372288 9.580684 5.545574 4.047350 5.328795 6.175222 4.779753 6.057397 6.944004 5.437545 1.791099 0.000000 3.096318 8.078887 4.410740 2.988091 8.171006 8.759676 3.948288 6.519273 2.182796 9.092808 4.958976 4.909981 5.873258 5.812349 1.109364 2.778282 9.642661 10.248874 5.715521 4.659617 4.573136 5.688564 5.505130 6.759627 6.672097 5.409766 1.806752 1.802911 0.000000 3.726858 8.758403 3.959752 4.747179 8.815759 9.850412 4.758092 7.157640 2.092561 9.153167 4.865044 6.163157 6.029589 7.105573 2.842379 1.105132 9.739367 10.207220 5.366695 4.001077 6.351759 6.616477 5.877026 6.477422 8.131507 6.983934 3.810904 2.666930 3.258146 0.000000 2.799780 8.441117 2.425440 3.939579 8.825354 9.410188 4.207691 6.682095 2.121994 8.686031 4.319720 5.448186 5.753825 6.635206 3.427624 1.102139 9.012155 9.887111 4.489853 3.673567 5.670554 5.633607 5.920240 6.204041 7.566478 6.780471 4.225055 3.791000 3.730874 1.791906 0.000000 3.189081 9.183092 3.530358 3.673078 9.447238 10.030547 4.728878 7.442430 2.186288 9.748190 5.289600 5.886890 6.601350 7.075912 2.727423 1.110040 10.149646 10.953635 5.698680 4.726004 5.798622 6.294660 6.534008 7.246607 7.981443 7.000187 3.742798 3.064293 2.540272 1.803926 1.807269 0.000000 8.078899 3.096319 8.171026 8.759686 4.410739 2.988094 6.519282 3.948294 9.092819 2.182795 5.873265 5.812358 4.958979 4.909986 9.642663 10.248891 1.109365 2.778282 5.505139 6.759633 6.672106 5.409778 5.715522 4.659618 4.573142 5.688568 8.900893 10.210111 10.409876 10.721125 9.990631 11.057051 0.000000 6.384301 2.851893 6.381116 7.138632 4.361012 3.136877 4.956230 2.750442 7.487743 2.121849 4.299737 4.323996 3.706355 3.759260 8.161430 8.578092 1.101527 3.436560 3.798263 5.231322 5.264304 3.799349 4.652999 3.542056 3.645514 4.706265 7.515571 8.793222 8.900897 9.110320 8.265497 9.369112 1.806752 0.000000 7.700153 3.736603 7.504452 8.656370 4.896103 4.278811 6.311814 4.082764 8.594577 2.092604 5.337841 5.938712 4.637717 5.340721 9.372287 9.580699 1.105226 2.773719 4.779756 6.057400 6.944003 5.437545 5.545575 4.047353 5.328792 6.175221 8.793214 9.875567 10.210108 9.978627 9.189107 10.475235 1.802911 1.791099 0.000000 8.441106 2.799785 8.825349 9.410177 2.425443 3.939588 6.682085 4.207689 8.686019 2.121995 5.753809 6.635203 4.319706 5.448189 9.012134 9.887104 3.427624 1.102139 5.920225 6.204021 7.566477 6.780468 4.489839 3.673547 5.670563 5.633611 8.265471 9.189087 9.990608 9.995807 9.869273 10.832569 3.730876 4.225057 3.790998 0.000000 9.183091 3.189081 9.447245 10.030545 3.530354 3.673084 7.442427 4.728878 9.748186 2.186288 6.601343 7.075914 5.289591 5.886893 10.149633 10.953637 2.727424 1.110040 6.534002 7.246597 7.981446 7.000191 5.698669 4.725992 5.798631 6.294662 9.369093 10.475222 11.057036 11.198015 10.832579 11.861619 2.540274 3.742799 3.064294 1.807270 0.000000 8.758394 3.726861 8.815757 9.850403 3.959755 4.747183 7.157631 4.758089 9.153159 2.092561 6.029576 7.105567 4.865035 6.163156 9.739351 10.207220 2.842376 1.105133 5.877012 6.477408 8.131503 6.983927 5.366688 4.001065 6.351762 6.616479 9.110299 9.978613 10.721108 10.350649 9.995814 11.198013 3.258143 3.810902 2.666925 1.791907 1.803926 0.000000 C8H20N4O4S2 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 0 280.23999999999984 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:13.1,14.1,15.1,16.1/rA:38SSO1O1O1O1NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s7;s7;s8s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7625891 0.1453001 0.1444843 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= 12246 NPrTT= 59776 LenC2= 10478 LenP2D= 31896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 225 225 225 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1630.28938988349 -1630.48132239158 -0.191932508091 -1628.27426216138 2.207060230195 -1630.52467396395 -2.250411802561 -1631.08543425806 -0.560760294112 -1631.01746416042 0.067970097643 -1631.23843319856 -0.220969038145 -1631.29445251960 -0.056019321041 -1631.29998982292 -0.005537303321 -1631.30171174258 -0.001721919655 -1631.30174496703 -0.000033224452 -1631.30174920306 -0.000004236032 -1631.30139548669 0.000353716376 -1631.30139584646 -0.000000359775 -1631.30139483617 0.000001010289 -1631.30139638983 -0.000001553659 -1631.30139649875 -0.000000108916 -1631.30139650541 -0.000000006668 -1631.30139650650 -0.000000001089 -1631.30139650690 -0.000000000398 -1631.30139650693 -0.000000000025 -1631.30139651 21 1.625295651918e+03 -7.443480077237e+03 2.386285410042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.01D+02 7.51D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 4.30D+02 5.12D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.44D+00 1.72D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.00D-03 3.93D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.40D-07 3.65D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 7.46D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 9.43D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.269 0.000 169.125 -5.912 0.000 162.434 373.983 0.000 419.756 20.266 0.000 389.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3691.700S Sun Dec 3 09:10:08 2017 -88.30630 -88.30630 -18.77720 -18.77720 -18.77715 -18.77715 -14.05683 -14.05683 -14.05496 -14.05495 -9.95351 -9.95342 -9.95301 -9.95294 -9.93862 -9.93862 -9.93788 -9.93788 -7.89680 -7.89679 -5.91667 -5.91667 -5.91549 -5.91549 -5.91366 -5.91365 -0.98704 -0.98612 -0.88994 -0.88918 -0.88802 -0.85664 -0.85600 -0.83802 -0.72673 -0.68608 -0.66796 -0.66650 -0.65112 -0.60963 -0.60720 -0.56264 -0.55431 -0.52062 -0.50149 -0.47955 -0.46851 -0.45525 -0.44546 -0.43961 -0.43299 -0.43077 -0.42697 -0.42144 -0.41484 -0.40113 -0.40003 -0.39110 -0.38051 -0.37543 -0.37436 -0.37218 -0.36820 -0.35466 -0.35033 -0.34974 -0.34266 -0.33234 -0.27736 -0.27427 -0.27020 -0.26781 -0.25322 -0.25200 -0.24779 -0.24573 -0.22870 -0.22616 -0.22147 -0.21928 -0.11190 -0.11041 -0.06161 -0.05862 -0.02377 -0.02013 0.00818 0.01508 0.06303 0.06384 0.06663 0.08139 0.08344 0.09504 0.09521 0.09770 0.09978 0.11477 0.11797 0.12880 0.13850 0.14228 0.14333 0.14660 0.15267 0.15612 0.15990 0.16175 0.16498 0.17059 0.17306 0.17550 0.18635 0.18706 0.19194 0.19303 0.19807 0.20328 0.22090 0.22637 0.24040 0.24595 0.24677 0.26432 0.26886 0.29691 0.30118 0.30459 0.30947 0.31868 0.32852 0.32947 0.33027 0.33280 0.34642 0.34761 0.36274 0.36816 0.39050 0.39095 0.46832 0.46888 0.48105 0.50115 0.52096 0.52748 0.54686 0.55968 0.57026 0.58262 0.58728 0.58917 0.59890 0.61552 0.62659 0.62857 0.64732 0.67223 0.70059 0.72971 0.74862 0.75663 0.76243 0.76841 0.77290 0.77797 0.78299 0.79720 0.82198 0.83492 0.86860 0.86981 0.88038 0.89481 0.90781 0.90847 0.92105 0.94433 0.95825 0.96779 0.97491 0.98578 1.00944 1.04781 1.04887 1.05419 1.06559 1.08182 1.09178 1.09243 1.09753 1.10133 1.10715 1.14156 1.15183 1.15417 1.16070 1.19629 1.20495 1.21449 1.23526 1.29548 1.30112 1.33980 1.38880 1.42072 1.44970 1.47572 1.57807 1.60402 5.08042 5.08728 5.09869 5.11353 5.15750 5.17290 7.31878 7.35507 22.47462 22.49703 22.49894 22.54572 22.56516 22.56645 22.58720 22.64266 31.43105 31.43130 31.45941 31.46280 41.42372 41.42482 41.43277 41.43647 191.54380 191.59076 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 S S O O O O N N N N 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 1.043897 1.043897 -0.527096 -0.524522 -0.527096 -0.524522 -0.340413 -0.340412 -0.274323 -0.274323 -0.347770 -0.354800 -0.347769 -0.354800 -0.588364 -0.597240 -0.588364 -0.597239 0.247112 0.259318 0.274912 0.234855 0.247112 0.259318 0.274912 0.234855 0.267017 0.238313 0.238397 0.245744 0.280257 0.224705 0.238397 0.267017 0.238313 0.280257 0.224705 0.245744 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 S S O O O O N N N N C C C C C C C C 1.043897 1.043897 -0.527096 -0.524522 -0.527096 -0.524522 -0.340413 -0.340412 -0.274323 -0.274323 0.158661 0.154967 0.158661 0.154966 0.155362 0.153467 0.155362 0.153466 0.00000 -6.18327827e-06 -1.60711002e+00 2.04098321e-05 2.49268769e+02 -9.19184514e-05 1.69124584e+02 -5.91160863e+00 -6.46307064e-05 1.62434016e+02 -13.3724 -0.0020 -0.0013 -0.0007 2.7363 8.7441 27.4933 31.5688 56.9861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4809 31.3747 56.9679 59.4185 62.5839 80.4911 102.1640 117.9359 143.1319 159.8696 162.3620 178.8928 194.3194 196.9146 196.9518 220.8378 227.4836 243.9653 246.4437 259.3820 265.2012 283.7255 295.4056 306.4052 318.9068 347.0763 381.7156 386.1596 395.9783 398.6182 415.7812 425.7719 435.8883 459.6182 509.9415 539.7826 583.3286 651.8281 809.7600 810.0719 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