Gaussian 09 GINC-KIMIK2070 CBGUSER 000178586 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.14786099999986 0 1 AuxInfo=1/0/N:14,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)/CRV:13.4,14.1/rA:33S1P4ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5144.inp" -scrdir="/scratch/" chk=000178586.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178586 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 32 31 16 14 14 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 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 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 1 0 2 2 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 (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 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 2 3 4 5 14 6 7 8 9 10 15 16 11 17 18 12 19 20 13 21 22 11 23 24 25 26 13 27 28 29 30 31 32 33 1.9673 1.6393 1.6492 1.6493 1.4183 1.4629 1.4611 1.463 1.4611 1.5224 1.0944 1.094 1.515 1.0929 1.0937 1.5223 1.0942 1.0958 1.5149 1.0958 1.094 1.5201 1.0952 1.0956 1.0942 1.0971 1.5202 1.0953 1.0957 1.0941 1.0971 1.0916 1.0935 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 2 2 8 4 4 4 10 10 15 4 4 4 11 11 17 5 5 5 12 12 19 5 5 5 13 13 21 6 6 6 11 11 23 7 7 7 10 10 25 8 8 8 13 13 27 9 9 9 12 12 29 3 3 3 31 31 32 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 14 6 7 7 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 112.3061 116.8396 114.4538 105.3402 102.3334 104.1008 120.199 119.0817 119.2746 105.67 119.0846 119.2776 105.6693 105.6457 111.3247 112.2756 110.6188 109.5301 107.4685 103.0622 112.4568 112.4932 109.9008 110.3375 108.5021 105.6441 111.697 111.2267 110.9079 109.5051 107.8681 103.0694 111.3686 112.1695 110.3256 111.2685 108.5873 105.3123 111.8399 110.4407 110.608 110.7023 107.9604 104.3535 112.4409 110.2918 112.2112 109.6268 107.8963 105.3137 111.8019 110.4738 110.5537 110.7713 107.9511 104.3504 112.4274 110.2593 112.2248 109.6383 107.9189 110.4272 108.0321 111.6231 108.0557 110.4451 108.1305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 6 7 6 7 6 7 8 9 8 9 8 9 31 32 33 10 15 16 10 15 16 11 17 18 11 17 18 12 19 20 12 19 20 13 21 22 13 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 7 25 26 7 25 26 7 25 26 9 29 30 9 29 30 9 29 30 -68.2159 59.9969 168.5738 172.7323 40.9657 47.2886 -84.4781 -60.0058 168.2275 68.7329 -63.0399 -169.5155 58.7118 -59.9955 168.2317 -86.3999 155.6264 36.8709 -168.7747 71.0989 -49.4415 -31.2849 -151.4113 88.0483 178.2225 59.928 -62.9465 40.8316 -77.4629 159.6626 -168.7838 70.5341 -50.05 -31.2872 -151.9693 87.4466 178.2281 59.9505 -61.9896 40.8305 -77.4472 160.6127 9.1736 -111.017 128.7247 129.762 9.5714 -110.6869 -111.959 127.8504 7.5921 -34.0563 -155.9171 83.6068 86.0116 -35.8491 -156.3252 -154.3772 83.7621 -36.7141 9.1821 -110.9228 128.8335 130.3776 10.2728 -109.9709 -110.6905 129.2047 8.961 -34.0484 -155.916 83.6107 84.9565 -36.9112 -157.3844 -154.45 83.6823 -36.7909 15.1806 137.1927 -102.9388 136.1803 -101.8076 18.0609 -104.1968 17.8153 137.6838 15.1696 137.1707 -102.9158 136.095 -101.9039 18.0096 -104.2844 17.7168 137.6302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8515 NPrTT= 40819 LenC2= 7954 LenP2D= 25232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.52D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00258 0.00604 0.00787 0.00986 0.01224 0.01573 0.01832 0.02557 0.02690 0.02702 0.02759 0.03193 0.03295 0.04753 0.04912 0.05121 0.05248 0.05326 0.05354 0.05744 0.05753 0.06013 0.06051 0.06199 0.06290 0.06419 0.06750 0.06906 0.07002 0.07092 0.07234 0.08202 0.08250 0.08411 0.08672 0.08906 0.09047 0.09329 0.09816 0.10026 0.10191 0.10745 0.11072 0.11329 0.11360 0.12507 0.13982 0.15959 0.16035 0.16514 0.18969 0.20766 0.20857 0.20943 0.21194 0.22864 0.24479 0.24856 0.28525 0.28723 0.28966 0.29763 0.29878 0.31087 0.31880 0.33990 0.34029 0.34125 0.34146 0.34174 0.34181 0.34215 0.34230 0.34305 0.34328 0.34342 0.34351 0.34372 0.34377 0.34394 0.34422 0.34508 0.34646 0.34675 0.35242 0.35899 0.36380 0.36881 0.40422 0.42516 0.42634 0.49646 RFO step: Lambda=-4.36104729D-06. 1 2 3 0.00143547 0.00000130 0.00000000 0.00029175 0.00029175 0.00029175 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.95746 3.34586 3.24617 3.28691 2.78374 2.82182 2.81234 2.83688 2.82305 2.93225 2.09267 2.08884 2.91991 2.09712 2.08397 2.93790 2.09188 2.09430 2.91359 2.10127 2.07923 2.93113 2.08517 2.08933 2.08532 2.08927 2.93288 2.08456 2.08857 2.08562 2.08852 2.09141 2.08156 2.09161 1.98716 1.95202 2.12232 1.91171 1.66026 1.80173 2.04642 2.14691 2.16713 1.96132 2.05533 2.11332 1.93381 1.80456 1.92434 1.94213 1.94872 1.96340 1.88103 1.78539 1.94739 1.92807 1.93431 1.98740 1.88163 1.82100 1.91185 1.94691 1.94871 1.94731 1.88817 1.78045 1.95043 1.91879 1.93280 1.98744 1.89320 1.81134 1.95487 1.92073 1.97337 1.91739 1.88563 1.79922 1.95704 1.91892 1.97053 1.92679 1.89046 1.81955 1.95442 1.92011 1.96808 1.91709 1.88432 1.79986 1.95523 1.91667 1.96885 1.92942 1.89278 1.93361 1.84082 1.93473 1.91607 1.91421 1.92337 -0.65568 1.54436 -2.88874 -3.05982 0.22622 1.00341 -1.99374 -0.74919 2.53685 1.05919 -1.41578 -3.09232 0.71589 -1.14688 2.66133 -1.39867 2.81226 0.73071 -2.94863 1.24915 -0.83708 0.06381 -2.02159 2.17536 -2.92292 1.29164 -0.80125 0.34958 -1.71904 2.47125 -2.63810 1.55666 -0.53334 -0.09871 -2.18714 2.00604 3.00253 0.93707 -1.16614 0.48619 -1.57926 2.60070 -0.45176 -2.58616 1.59913 1.61681 -0.51759 -2.61550 -2.54884 1.59995 -0.49795 -0.61659 -2.74112 1.43787 1.46127 -0.66326 -2.76746 -2.69701 1.46164 -0.64256 -0.32995 -2.46292 1.72474 1.73342 -0.39955 -2.49508 -2.43444 1.71578 -0.37975 -0.67233 -2.79430 1.38448 1.40565 -0.71632 -2.82073 -2.73857 1.42264 -0.68176 0.67005 2.78544 -1.37886 2.79214 -1.37565 0.74323 -1.38315 0.73224 2.85112 0.62576 2.73850 -1.42209 2.74970 -1.42074 0.70186 -1.43101 0.68173 2.80433 -0.00004 -0.00019 0.00080 0.00017 -0.00003 0.00004 0.00004 -0.00010 -0.00013 -0.00015 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00007 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00004 -0.00001 -0.00002 -0.00010 0.00001 -0.00003 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00007 0.00002 0.00004 0.00006 -0.00001 -0.00005 0.00022 -0.00001 0.00002 -0.00002 0.00012 -0.00012 0.00001 0.00000 0.00005 -0.00003 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00007 0.00003 0.00006 -0.00010 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00002 -0.00006 0.00003 0.00004 -0.00003 0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00016 0.00019 0.00015 -0.00007 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00013 0.00010 0.00005 0.00003 0.00010 0.00008 0.00001 0.00002 0.00002 0.00008 0.00006 0.00000 0.00006 0.00005 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 0.00001 -0.00002 0.00012 0.00003 0.00000 0.00009 0.00000 -0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00012 -0.00009 -0.00011 -0.00002 0.00001 0.00000 -0.00009 -0.00006 -0.00008 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00008 0.00007 0.00005 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00130 -0.00105 -0.00035 -0.00030 0.00068 -0.00081 -0.00008 -0.00003 0.00060 -0.00005 -0.00004 0.00014 -0.00009 0.00011 0.00004 0.00001 -0.00009 0.00017 -0.00001 0.00008 -0.00015 0.00068 0.00002 -0.00004 -0.00009 0.00001 0.00017 -0.00012 -0.00002 -0.00004 0.00007 -0.00010 -0.00010 -0.00007 -0.00109 0.00027 0.00018 0.00059 -0.00004 0.00017 0.00027 0.00142 -0.00039 -0.00061 -0.00029 -0.00005 -0.00170 -0.00111 0.00136 0.00099 -0.00026 -0.00045 -0.00049 -0.00103 0.00049 0.00030 0.00033 -0.00011 0.00001 -0.00147 0.00035 0.00081 0.00052 0.00014 -0.00035 -0.00126 0.00011 0.00029 -0.00007 0.00056 0.00031 -0.00034 -0.00009 0.00021 -0.00034 0.00113 -0.00053 0.00021 -0.00060 0.00053 -0.00041 0.00054 -0.00021 -0.00097 0.00062 -0.00024 0.00062 -0.00021 0.00009 -0.00093 0.00023 -0.00012 0.00057 0.00018 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0.00503 0.00514 0.00791 0.00772 0.00783 -0.00390 -0.00445 -0.00383 -0.00691 -0.00746 -0.00684 -0.00377 -0.00432 -0.00497 -0.00478 -0.00534 -0.00599 -0.00312 -0.00367 -0.00432 0.00045 -0.00045 -0.00075 0.00000 -0.00089 -0.00119 -0.00006 -0.00096 -0.00126 -0.00567 -0.00511 -0.00533 -0.00534 -0.00478 -0.00500 -0.00520 -0.00464 -0.00486 0.00294 0.00313 0.00306 0.00327 0.00346 0.00339 0.00253 0.00272 0.00265 0.00188 0.00285 0.00299 0.00242 0.00339 0.00353 0.00253 0.00350 0.00364 0.00162 0.00161 0.00115 0.00102 0.00102 0.00056 0.00126 0.00126 0.00080 0.00005 0.00006 0.00021 0.00006 0.00007 -0.00009 -0.00002 -0.00007 0.00005 0.00005 -0.00006 -0.00001 0.00006 -0.00004 0.00002 -0.00011 0.00001 -0.00001 0.00008 0.00000 0.00000 0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00010 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00016 -0.00001 0.00014 0.00008 -0.00006 0.00002 0.00006 -0.00001 -0.00009 0.00002 0.00009 -0.00007 0.00005 0.00025 -0.00007 -0.00035 -0.00001 -0.00009 0.00025 0.00027 -0.00023 0.00002 -0.00005 -0.00009 0.00008 0.00008 0.00017 -0.00016 0.00020 -0.00020 -0.00009 0.00024 -0.00016 0.00004 -0.00007 -0.00004 -0.00001 0.00022 -0.00001 -0.00001 -0.00021 0.00008 -0.00005 0.00028 -0.00006 -0.00006 0.00001 -0.00017 0.00001 -0.00012 -0.00004 -0.00011 0.00003 -0.00015 0.00037 0.00000 -0.00002 0.00008 0.00000 -0.00005 0.00001 0.00005 -0.00006 -0.00006 0.00002 -0.00003 0.00009 0.00187 0.00180 0.00181 -0.00118 -0.00035 -0.00103 -0.00019 -0.00099 -0.00016 0.00031 0.00019 0.00012 0.00000 0.00020 0.00008 0.00047 0.00046 0.00043 0.00041 0.00032 0.00027 -0.00034 -0.00044 -0.00048 -0.00120 -0.00119 -0.00114 -0.00044 -0.00043 -0.00039 0.00179 0.00143 0.00152 0.00186 0.00149 0.00159 -0.00142 -0.00140 -0.00131 -0.00155 -0.00153 -0.00144 0.00099 0.00111 0.00119 0.00105 0.00117 0.00125 0.00130 0.00142 0.00150 0.00104 0.00089 0.00096 0.00090 0.00074 0.00081 0.00089 0.00074 0.00081 -0.00140 -0.00133 -0.00170 -0.00104 -0.00098 -0.00134 -0.00116 -0.00109 -0.00146 0.00057 0.00059 0.00054 0.00049 0.00051 0.00046 0.00040 0.00041 0.00037 -0.00133 -0.00122 -0.00133 -0.00131 -0.00120 -0.00131 -0.00146 -0.00135 -0.00146 0.00048 0.00045 0.00042 0.00036 0.00033 0.00030 0.00075 0.00072 0.00069 3.95751 3.34592 3.24638 3.28697 2.78381 2.82173 2.81233 2.83681 2.82310 2.93230 2.09261 2.08883 2.91997 2.09709 2.08399 2.93779 2.09189 2.09429 2.91367 2.10127 2.07923 2.93121 2.08519 2.08934 2.08532 2.08925 2.93279 2.08455 2.08855 2.08562 2.08852 2.09141 2.08156 2.09160 1.98699 1.95201 2.12247 1.91180 1.66019 1.80176 2.04648 2.14690 2.16704 1.96133 2.05542 2.11325 1.93386 1.80481 1.92428 1.94178 1.94871 1.96331 1.88128 1.78565 1.94716 1.92809 1.93426 1.98730 1.88171 1.82109 1.91202 1.94676 1.94891 1.94711 1.88808 1.78069 1.95027 1.91883 1.93273 1.98740 1.89319 1.81156 1.95486 1.92072 1.97316 1.91747 1.88558 1.79949 1.95698 1.91886 1.97054 1.92662 1.89046 1.81943 1.95438 1.92000 1.96811 1.91694 1.88469 1.79986 1.95521 1.91675 1.96885 1.92936 1.89278 1.93366 1.84076 1.93467 1.91609 1.91419 1.92345 -0.65382 1.54616 -2.88693 -3.06100 0.22587 1.00238 -1.99393 -0.75018 2.53669 1.05950 -1.41560 -3.09220 0.71590 -1.14669 2.66141 -1.39820 2.81272 0.73114 -2.94822 1.24947 -0.83681 0.06347 -2.02203 2.17488 -2.92411 1.29046 -0.80239 0.34915 -1.71947 2.47087 -2.63631 1.55809 -0.53182 -0.09685 -2.18564 2.00763 3.00111 0.93567 -1.16745 0.48464 -1.58080 2.59926 -0.45076 -2.58505 1.60032 1.61786 -0.51642 -2.61424 -2.54754 1.60137 -0.49645 -0.61555 -2.74023 1.43882 1.46217 -0.66251 -2.76664 -2.69612 1.46238 -0.64175 -0.33135 -2.46425 1.72304 1.73237 -0.40053 -2.49642 -2.43559 1.71469 -0.38120 -0.67175 -2.79371 1.38503 1.40614 -0.71582 -2.82027 -2.73817 1.42306 -0.68139 0.66872 2.78423 -1.38019 2.79083 -1.37685 0.74192 -1.38462 0.73089 2.84966 0.62623 2.73894 -1.42167 2.75007 -1.42041 0.70216 -1.43026 0.68245 2.80502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000796 0.000079 0.006759 0.001436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953299e-06 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 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 2 3 4 5 14 6 7 8 9 10 15 16 11 17 18 12 19 20 13 21 22 11 23 24 25 26 13 27 28 29 30 31 32 33 2.0942 1.7706 1.7178 1.7394 1.4731 1.4932 1.4882 1.5012 1.4939 1.5517 1.1074 1.1054 1.5452 1.1097 1.1028 1.5547 1.107 1.1083 1.5418 1.1119 1.1003 1.5511 1.1034 1.1056 1.1035 1.1056 1.552 1.1031 1.1052 1.1037 1.1052 1.1067 1.1015 1.1068 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 3 3 4 2 2 2 6 2 2 8 4 4 4 10 10 15 4 4 4 11 11 17 5 5 5 12 12 19 5 5 5 13 13 21 6 6 6 11 11 23 7 7 7 10 10 25 8 8 8 13 13 27 9 9 9 12 12 29 3 3 3 31 31 32 2 2 2 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 14 6 7 7 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 113.8556 111.8426 121.6003 109.533 95.1257 103.2318 117.2513 123.009 124.1675 112.3751 117.7618 121.0845 110.7994 103.3939 110.2567 111.2757 111.6535 112.4943 107.7751 102.2951 111.5773 110.4704 110.8275 113.8695 107.8097 104.3357 109.5407 111.5498 111.6529 111.5726 108.1842 102.0122 111.7516 109.9384 110.7414 113.8718 108.4723 103.7821 112.006 110.0497 113.0658 109.8586 108.0387 103.0874 112.1303 109.9462 112.9029 110.397 108.3152 104.2528 111.9799 110.0143 112.7629 109.8412 107.9634 103.1246 112.0266 109.8172 112.8067 110.5474 108.4482 110.7876 105.4714 110.8517 109.7827 109.6764 110.2008 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 6 7 6 7 6 7 8 9 8 9 8 9 31 32 33 10 15 16 10 15 16 11 17 18 11 17 18 12 19 20 12 19 20 13 21 22 13 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 13 27 28 13 27 28 13 27 28 12 29 30 12 29 30 12 29 30 7 25 26 7 25 26 7 25 26 9 29 30 9 29 30 9 29 -37.5679 88.4855 -165.5129 -175.3145 12.9615 57.4909 -114.233 -42.9254 145.3506 60.6869 -81.1184 -177.177 41.0177 -65.7117 152.483 -80.1381 161.1305 41.8666 -168.9438 71.5711 -47.9612 3.6562 -115.8288 124.6388 -167.4708 74.0058 -45.9083 20.0297 -98.4936 141.5922 -151.1517 89.1903 -30.5583 -5.6557 -125.3137 114.9377 172.0323 53.6904 -66.8151 27.8568 -90.4851 149.0094 -25.8838 -148.1759 91.6231 92.6363 -29.6559 -149.8568 -146.0376 91.6702 -28.5307 -35.3278 -157.0544 82.3836 83.7249 -38.0017 -158.5637 -154.5273 83.7461 -36.8159 -18.9049 -141.1149 98.8202 99.3174 -22.8926 -142.9575 -139.4831 98.3069 -21.7579 -38.5215 -160.1015 79.325 80.5378 -41.0422 -161.6157 -156.9085 81.5115 -39.062 38.391 159.5942 -79.003 159.9778 -78.8191 42.5837 -79.2488 41.9544 163.3572 35.8532 156.9042 -81.4797 157.5465 -81.4025 40.2136 -81.9911 39.06 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 0 215.14786099999986 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7.386121 3.421634 2.207163 7.661750 8.060902 2.225924 1.103660 6.387768 5.589892 6.052252 8.045030 7.446353 4.088403 4.177397 2.458341 2.742250 8.012738 8.296647 9.152459 7.902781 2.748125 2.453384 0.000000 6.011895 4.446571 4.634137 5.119600 2.759452 4.863301 6.540940 2.876499 2.180365 6.327366 6.948873 2.198698 1.105195 6.073421 4.182997 4.724735 7.249277 6.803269 3.098255 3.926013 3.090608 2.459012 6.533537 6.977723 8.044567 6.801197 2.469684 3.088975 1.792067 0.000000 3.977147 3.186608 2.133556 3.534282 4.546106 4.151171 4.017917 5.861101 5.041689 4.826505 5.138743 6.938093 6.492389 1.106727 5.066892 3.698713 3.444838 4.620525 6.168809 6.029011 5.180083 4.631852 5.838593 4.440104 5.621039 5.996703 7.850567 7.319197 7.219601 6.689131 0.000000 4.416420 3.662140 2.061318 4.622484 4.576548 5.182930 5.438479 6.038774 4.508548 6.192510 6.613800 6.760909 6.007239 1.101513 5.874073 4.572662 5.061580 5.908700 6.555090 6.331705 4.459335 3.906104 7.126048 5.931592 7.240165 7.340052 7.748817 7.045940 6.501558 6.283408 1.806481 0.000000 2.871141 2.879786 2.134435 3.941499 4.251437 4.970368 4.447958 5.508044 4.537868 5.869049 5.857813 6.422693 6.064220 1.106833 5.688800 4.736610 4.054122 4.648718 6.110077 5.486169 4.291604 4.359886 6.910959 5.746758 6.434295 6.521769 7.453336 6.538637 6.637260 6.548402 1.809649 1.811190 0.000000 0.6468460 0.4224988 0.3482706 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 40819 LenC2= 7901 LenP2D= 24773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.65D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1277.08495701697 -1277.18045148607 -0.095494469098 -1277.44213345808 -0.261681972008 -1277.43513439510 0.006999062982 -1277.44936653507 -0.014232139974 -1277.45043523399 -0.001068698925 -1277.45046198553 -0.000026751535 -1277.45046279330 -0.000000807773 -1277.45060549265 -0.000142699344 -1277.45060642330 -0.000000930650 -1277.45060631255 0.000000110746 -1277.45060655522 -0.000000242665 -1277.45060656272 -0.000000007502 -1277.45060656301 -0.000000000291 -1277.45060656304 -0.000000000026 -1277.45060656305 -0.000000000018 -1277.45060656 16 1.274270232753e+03 -5.607589433102e+03 1.757616242650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49276482e-01 1.01246607e+00 1.13130264e+00 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 16 15 8 7 7 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 -0.002247897 -0.026912527 -0.047184647 0.007447997 -0.004339777 -0.027733129 0.021340522 -0.020224283 0.049835151 -0.032248759 0.025574581 -0.002271212 0.030051158 0.021659404 0.025710322 0.011423601 0.016251175 0.016158615 -0.010700220 0.001126338 -0.023373520 -0.010452511 0.017522469 -0.010234449 0.007298743 -0.014607789 0.013453893 -0.009394553 0.010958909 0.009628802 -0.010887934 0.008186107 -0.009554652 0.010003433 0.012593729 -0.002886379 0.010834037 0.000124544 0.012363532 -0.010010102 -0.017456308 0.006129022 0.007343750 0.000001521 0.001136089 0.002388837 -0.007888797 0.007523561 -0.004739902 -0.009390717 0.003588835 0.004718715 -0.005007983 -0.004466656 -0.007199171 0.001838154 -0.000130435 -0.002182313 -0.003301054 -0.010567474 0.002023039 -0.007347653 -0.009106877 -0.004026171 -0.004830935 0.002204944 0.000154440 0.004786431 0.002141479 -0.002699188 0.000776019 0.005504881 -0.006009560 -0.001833862 -0.001917273 0.000397929 0.001302671 -0.004817673 0.000388167 0.005259408 0.000596445 0.002537117 0.002575861 -0.004469048 0.005652400 -0.003440803 0.000280502 -0.000203913 -0.000896374 0.005007443 -0.008865253 0.005195673 0.003466408 0.002287293 -0.004377464 0.003288112 -0.004423730 -0.003876665 -0.009304610 0.049835151 0.012713311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1277.49758054220 -1277.49814580271 -0.000565260511 -1277.49814117332 0.000004629390 -1277.49814767675 -0.000006503429 -1277.49834297441 -0.000195297662 -1277.49834360956 -0.000000635153 -1277.49834346188 0.000000147687 -1277.49834374662 -0.000000284740 -1277.49834377238 -0.000000025763 -1277.49834377273 -0.000000000355 -1277.49834377288 -0.000000000143 -1277.49834377289 -0.000000000010 -1277.49834377291 -0.000000000026 -1277.49834377 13 1.272559903395e+03 -5.510707985597e+03 1.710546041794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 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 -88.027451 -76.468819 -18.770330 -14.008883 -14.004293 -9.933777 -9.930297 -9.927689 -9.926558 -9.921518 -9.904399 -9.902330 -9.900847 -9.898814 -7.628041 -6.438876 -5.654245 -5.641113 -5.640309 -4.655769 -4.654684 -4.654228 -0.923280 -0.855128 -0.835433 -0.725130 -0.693357 -0.665852 -0.660998 -0.639732 -0.610755 -0.562421 -0.534282 -0.530244 -0.525509 -0.492863 -0.465088 -0.449778 -0.440416 -0.434191 -0.388444 -0.386297 -0.383883 -0.380482 -0.376787 -0.369575 -0.361711 -0.350458 -0.345365 -0.330706 -0.324767 -0.311740 -0.309246 -0.308874 -0.305055 -0.291766 -0.287050 -0.274732 -0.233868 -0.200386 -0.191385 -0.181618 -0.174800 -0.031046 0.005508 0.032065 0.053841 0.080206 0.086962 0.088212 0.094951 0.096784 0.105155 0.110783 0.114719 0.123065 0.127905 0.131596 0.134911 0.138750 0.143849 0.153155 0.166939 0.170315 0.178676 0.186198 0.188418 0.192571 0.196446 0.206064 0.211688 0.213656 0.222382 0.224194 0.231416 0.239466 0.241950 0.249824 0.258080 0.265494 0.277710 0.284663 0.295483 0.298638 0.307659 0.316604 0.319350 0.329203 0.351602 0.361873 0.367691 0.375521 0.381019 0.397992 0.404206 0.412748 0.414755 0.429136 0.441678 0.444155 0.464812 0.474165 0.484130 0.505856 0.526095 0.545833 0.580330 0.613580 0.618821 0.625361 0.647654 0.660235 0.682618 0.705341 0.743874 0.809476 0.822051 0.844912 0.857483 0.888157 0.897844 0.901287 0.924289 0.931488 0.948325 0.957131 0.971607 0.987154 1.005912 1.021078 1.029192 1.053549 1.067531 1.087304 1.091292 1.100509 1.111592 1.112031 1.127705 1.152228 1.171902 1.190165 1.192779 1.203508 1.213173 1.230494 1.259308 1.356508 1.381664 1.440376 1.472692 1.661961 4.686075 4.776891 4.825315 5.182068 5.184426 5.249375 6.355943 7.344710 22.478325 22.484351 22.514562 22.569540 22.575332 22.614240 22.615993 22.656948 22.664812 31.476358 31.512705 41.501145 166.733313 191.544018 121.096381 106.133072 29.118286 22.048134 22.048366 15.959352 15.959391 15.959500 15.959517 15.959194 15.957926 15.957797 15.958038 15.957665 18.393014 15.608335 17.448953 17.468985 17.469959 14.673759 14.672897 14.675498 2.498799 1.843886 1.713655 1.604812 1.594760 1.475015 1.463418 1.959030 1.834876 1.868361 1.516414 1.413864 1.423621 1.530068 1.244990 1.275078 0.969829 1.246872 1.242842 1.094836 1.486839 1.348607 1.138893 1.272713 1.303963 1.169899 1.395285 1.531327 1.698103 1.319129 1.327992 1.317092 1.330565 1.111746 1.155309 1.988365 2.107264 1.795609 1.677858 1.755543 1.748808 3.082560 2.284244 2.073856 2.027760 1.452698 1.345132 1.243418 1.211870 1.392676 1.387693 1.365445 1.261529 1.320215 1.342498 1.114724 1.248956 1.140287 1.144649 1.390188 1.499679 1.252016 1.223653 1.104905 1.066682 1.098316 1.341768 1.369808 1.428952 1.395834 1.256275 1.343387 1.346716 1.349665 1.369287 1.482245 1.522342 1.485386 1.370759 1.407348 1.339145 1.329165 1.572527 1.526679 1.667895 1.535096 1.945759 2.030515 1.824508 1.710607 2.715200 1.226051 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74111 1.22727 0.97848 1.00948 1.06813 0.92019 1.80532 1.79996 1.78834 0.21114 0.21193 0.21368 0.76883 0.70096 0.55370 0.95112 0.81477 0.51912 0.74226 1.22728 0.95484 1.02608 1.00119 0.45071 1.82943 1.82928 1.82992 0.16624 0.16572 0.16412 0.54669 0.54931 0.57486 0.33285 0.37158 0.36249 1.13246 0.85936 0.94161 0.94665 1.21573 1.05160 1.12022 0.46486 0.29282 0.44905 1.15927 0.83115 0.80289 0.80737 0.99114 1.05344 1.00864 0.26654 0.33438 0.25260 1.15938 0.83100 0.81270 0.84077 0.95498 0.96575 1.10099 0.24559 0.24684 0.36444 1.17437 0.81426 0.73626 0.61127 0.90680 0.86221 0.84569 0.08951 0.11655 0.11821 1.17437 0.81429 0.73630 0.61074 0.80203 0.90670 0.90550 0.06935 0.11829 0.17831 1.17438 0.81427 0.73474 0.61343 0.87987 0.83315 0.89931 0.08285 0.10141 0.17752 1.17438 0.81427 0.73699 0.61465 0.77887 0.90175 0.93410 0.02543 0.09979 0.21311 1.17430 0.81425 0.72491 0.62961 0.86320 0.92176 0.87137 0.11187 0.23472 0.10179 1.17430 0.81426 0.72608 0.62504 0.92107 0.87656 0.85987 0.22695 0.12102 0.08896 1.17430 0.81426 0.72577 0.62350 0.85272 0.91873 0.88491 0.09815 0.21946 0.12959 1.17430 0.81424 0.72585 0.62748 0.90505 0.86750 0.88509 0.19210 0.11717 0.13282 1.17437 0.81440 0.74795 0.66588 0.88219 0.76220 0.98144 0.15610 0.09389 0.20032 0.51638 0.26391 0.51485 0.24499 0.51535 0.26914 0.51161 0.22617 0.51732 0.26759 0.51284 0.24706 0.51308 0.27284 0.51422 0.22571 0.51391 0.25793 0.51436 0.26680 0.51350 0.25954 0.51373 0.26481 0.51442 0.25735 0.51421 0.26135 0.51334 0.26304 0.51373 0.26464 0.51385 0.27265 0.51282 0.25533 0.50573 0.24843 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 S P O N N 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 -0.283532 0.875135 -0.474358 -0.507433 -0.522434 -0.275126 -0.315879 -0.310922 -0.293330 -0.447784 -0.434095 -0.441411 -0.441599 -0.478742 0.219712 0.240159 0.215517 0.262221 0.215091 0.240100 0.214082 0.260075 0.228161 0.218843 0.226963 0.221460 0.228234 0.224440 0.223628 0.221628 0.213502 0.231847 0.245847 0.00000 -2.24474775e-01 1.12187583e+00 1.00460252e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5706 2.8515 2.5534 3.8700 -88.0560 -97.9632 -108.0859 0.8663 -1.6755 -7.1555 9.9791 0.0718 -10.0509 0.8663 -1.6755 -7.1555 26.4626 51.6996 59.9106 0.8951 24.0121 16.7562 8.0225 32.5524 35.3879 2.3770 -2544.8454 -1446.9964 -874.8685 31.9078 -36.4981 69.7607 -112.4614 -42.9890 -84.7254 -687.7585 -582.6456 -407.7274 -30.0761 -26.3696 12.9975 0 -1277.4983438 3.816E-9 1.589E-4 7.4191826,0.0533926,-7.4725752,0.6440977,-1.2457243,-5.3199517 C01 [X(C9H19N2O1P1S1)] -0.2244748 1.1218758 1.0046025 @ -0.000047164 -0.000072374 0.000084479 0.000479254 -0.000788603 0.000050634 -0.000259963 0.000195198 -0.000160141 -0.000512649 0.000543873 0.000074772 0.000335423 -0.000043369 -0.000200808 0.000035680 0.000209616 0.000038271 0.000076867 0.000026375 -0.000077960 -0.000086882 0.000121226 0.000536059 -0.000114907 0.000016109 -0.000176400 0.000170162 -0.000176863 0.000055789 -0.000096973 0.000036036 -0.000071110 0.000059420 -0.000260252 -0.000206146 -0.000129706 0.000165711 0.000102256 0.000173086 -0.000095166 -0.000024407 -0.000061565 0.000032046 -0.000025716 -0.000048873 -0.000043279 -0.000016079 0.000004515 0.000046632 0.000021595 -0.000051160 0.000031649 0.000006537 -0.000008984 0.000008131 -0.000026790 0.000039445 0.000139014 -0.000055653 -0.000008492 0.000014193 -0.000015437 0.000041167 -0.000017139 -0.000000861 0.000020173 -0.000016365 0.000062708 -0.000039532 -0.000010649 0.000021209 0.000010016 0.000002449 0.000026826 0.000007310 -0.000003863 0.000046271 -0.000022376 0.000023998 -0.000063278 -0.000026755 -0.000090962 0.000064955 0.000047021 0.000044921 -0.000027422 0.000016458 -0.000041465 -0.000029155 0.000006324 -0.000028096 -0.000014384 -0.000008449 0.000011814 -0.000003807 0.000002109 0.000019453 0.000003194 215.14786099999986 AuxInfo=1/0/N:14,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)/CRV:13.4,14.1/rA:33S1P4ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000178586 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H19N2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.14786099999986 0 1 AuxInfo=1/0/N:14,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)/CRV:13.4,14.1/rA:33S1P4ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1103.inp" -scrdir="/scratch/" chk=000178586-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 000178586 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 32 31 16 14 14 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 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 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 1 0 2 2 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 (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| 0.001419 0.000230 0.091236 0.029907 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.254455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.1036640601 194 436 194 63 63 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 33 33 33 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 0 215.14786099999986 AuxInfo=1/0/N:14,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)/CRV:13.4,14.1/rA:33S1P4ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.094198 0.000000 3.243412 1.770554 0.000000 3.164396 1.717800 2.849477 0.000000 3.350876 1.739360 2.590466 2.709982 0.000000 4.599735 2.824071 3.444016 1.493242 3.148213 0.000000 3.425931 2.834990 3.985240 1.488228 4.065236 2.477197 0.000000 3.889613 2.776965 4.037010 3.279119 1.501212 3.647253 4.387507 0.000000 4.139001 2.817842 2.909436 4.081680 1.493895 4.404860 5.459517 2.465376 0.000000 5.472973 4.049373 4.698746 2.389756 4.625992 1.551680 2.424615 4.931045 5.940530 0.000000 4.892340 4.028426 5.096228 2.362557 4.863883 2.441379 1.545150 4.940951 6.312584 1.551089 0.000000 4.955841 3.996165 4.913520 4.760433 2.413792 4.994580 5.929883 1.554670 2.423349 6.347345 6.469730 0.000000 5.310381 4.037552 4.368982 5.000878 2.359578 5.072415 6.369974 2.452315 1.541804 6.571225 6.981172 1.552016 0.000000 3.499236 2.773701 1.473094 3.652509 3.983957 4.392046 4.374957 5.369758 4.247213 5.345454 5.616136 6.284378 5.759054 0.000000 4.982234 3.180900 3.975116 2.145025 2.913244 1.107392 3.191879 3.055000 4.151997 2.214074 2.983179 4.294736 4.490920 5.140468 0.000000 4.978154 3.026312 3.031192 2.156258 3.287308 1.105364 3.259150 4.122563 4.259091 2.223053 3.370333 5.289226 5.033356 3.955171 1.787601 0.000000 3.624041 3.234595 3.995334 2.158960 4.716175 3.076963 1.109750 5.275481 5.986014 2.874765 2.199636 6.781598 7.066491 4.007251 3.993054 3.582592 0.000000 2.970986 3.016936 4.443808 2.139836 4.227852 3.342875 1.102788 4.322612 5.618102 3.396819 2.232191 5.838269 6.480904 4.815734 3.841419 4.186082 1.787823 0.000000 4.585966 3.256252 4.498520 3.182714 2.142592 3.172055 4.232040 1.106975 3.239180 4.315547 4.434913 2.216398 3.053287 5.848476 2.341825 3.772463 5.211291 4.302563 0.000000 3.349289 2.844157 4.393523 3.345897 2.168888 4.059131 4.145582 1.108255 3.189719 5.157523 4.824927 2.216354 3.343295 5.553124 3.617002 4.699064 5.054526 3.809519 1.794250 0.000000 3.812216 3.053846 3.146304 4.590257 2.167788 5.190658 5.832734 3.001588 1.111942 6.682152 6.874051 2.843259 2.197244 4.242390 5.042594 5.093508 6.282451 5.835497 3.969541 3.410736 0.000000 4.652082 3.119713 2.567637 4.293966 2.136206 4.427994 5.725495 3.361316 1.100279 5.965814 6.550921 3.401175 2.227290 3.853944 4.312991 4.008916 6.110480 6.058943 3.944832 4.147863 1.795081 0.000000 6.430688 4.933292 5.584194 3.320090 5.221602 2.215484 3.407500 5.338157 6.500601 1.103426 2.228122 6.656213 6.916991 6.336161 2.431176 2.802362 3.934114 4.273075 4.536775 5.648845 7.338768 6.531326 0.000000 5.836501 4.451010 4.757814 2.908153 5.239026 2.192358 2.818723 5.774819 6.449972 1.105624 2.189383 7.174549 7.234212 5.148483 3.075629 2.407800 2.837109 3.891580 5.258473 6.018427 7.157248 6.317892 1.787597 0.000000 5.586068 4.949104 5.921355 3.329426 5.924571 3.420422 2.211303 6.018764 7.362411 2.226169 1.103502 7.554333 8.076531 6.238298 4.028016 4.229056 2.449053 2.762512 5.519667 5.832320 7.883542 7.565922 2.735978 2.468550 0.000000 5.124389 4.338040 5.641086 2.794282 4.883318 2.840262 2.185260 4.621151 6.368533 2.196259 1.105592 6.105729 6.825367 6.336384 2.978650 3.905848 3.087183 2.455416 4.000487 4.429534 6.943885 6.755831 2.483175 3.092802 1.790760 0.000000 5.910325 4.899951 5.855843 5.403129 3.309103 5.433054 6.518160 2.217564 3.396504 6.679199 6.836333 1.103104 2.224955 7.263985 4.565114 5.788280 7.451341 6.437950 2.410640 2.837943 3.908066 4.266252 6.816803 7.585006 7.913580 6.336122 0.000000 4.844627 4.344062 5.321759 5.319250 2.994742 5.794691 6.371018 2.194237 2.843629 7.122058 7.065066 1.105222 2.189675 6.574110 5.191918 6.127658 7.188607 6.110971 3.053646 2.372788 2.829425 3.909150 7.514084 7.937598 8.116263 6.685707 1.786159 0.000000 5.980468 4.916269 5.089277 6.028837 3.336282 6.150815 7.386121 3.421634 2.207163 7.661750 8.060902 2.225924 1.103660 6.387769 5.589891 6.052252 8.045030 7.446353 4.088403 4.177397 2.458341 2.742251 8.012738 8.296647 9.152460 7.902781 2.748125 2.453383 0.000000 6.011895 4.446572 4.634137 5.119601 2.759453 4.863301 6.540941 2.876499 2.180365 6.327366 6.948874 2.198698 1.105195 6.073422 4.182997 4.724735 7.249278 6.803269 3.098255 3.926013 3.090608 2.459013 6.533538 6.977724 8.044567 6.801197 2.469684 3.088974 1.792066 0.000000 3.977148 3.186608 2.133556 3.534283 4.546106 4.151171 4.017917 5.861101 5.041689 4.826504 5.138743 6.938094 6.492390 1.106728 5.066892 3.698713 3.444838 4.620525 6.168809 6.029012 5.180083 4.631852 5.838592 4.440103 5.621040 5.996703 7.850568 7.319197 7.219601 6.689132 0.000000 4.416421 3.662140 2.061319 4.622484 4.576549 5.182930 5.438480 6.038774 4.508549 6.192510 6.613800 6.760910 6.007240 1.101513 5.874073 4.572662 5.061580 5.908700 6.555090 6.331707 4.459336 3.906104 7.126049 5.931592 7.240166 7.340053 7.748818 7.045941 6.501559 6.283408 1.806482 0.000000 2.871141 2.879785 2.134435 3.941499 4.251436 4.970367 4.447958 5.508043 4.537867 5.869048 5.857813 6.422692 6.064219 1.106833 5.688799 4.736610 4.054122 4.648718 6.110076 5.486169 4.291603 4.359886 6.910959 5.746758 6.434295 6.521769 7.453336 6.538637 6.637260 6.548402 1.809650 1.811191 0.000000 C9H19N2OPS 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 0 215.14786099999986 AuxInfo=1/0/N:14,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)/CRV:13.4,14.1/rA:33S1P4ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6468460 0.4224988 0.3482706 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= 8515 NPrTT= 40819 LenC2= 7901 LenP2D= 24773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.65D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1277.14596649810 -1277.20051855785 -0.054552059752 -1277.47198927953 -0.271470721676 -1277.45898130806 0.013007971465 -1277.49577912076 -0.036797812697 -1277.49796398765 -0.002184866893 -1277.49805954571 -0.000095558054 -1277.49807062241 -0.000011076700 -1277.49829995083 -0.000229328418 -1277.49830003671 -0.000000085881 -1277.49830084474 -0.000000808029 -1277.49830107909 -0.000000234356 -1277.49830109850 -0.000000019410 -1277.49830110200 -0.000000003497 -1277.49830110216 -0.000000000157 -1277.49830110221 -0.000000000050 -1277.49830110222 -0.000000000009 -1277.49830110 17 1.272560142532e+03 -5.510708810054e+03 1.710546702360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615102. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.25D-15 1.00D-09 XBig12= 1.98D+02 4.42D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.25D-15 1.00D-09 XBig12= 4.40D+01 1.03D+00. 99 vectors produced by pass 2 Test12= 8.25D-15 1.00D-09 XBig12= 2.70D-01 5.57D-02. 99 vectors produced by pass 3 Test12= 8.25D-15 1.00D-09 XBig12= 1.21D-04 1.31D-03. 54 vectors produced by pass 4 Test12= 8.25D-15 1.00D-09 XBig12= 8.74D-09 8.51D-06. 5 vectors produced by pass 5 Test12= 8.25D-15 1.00D-09 XBig12= 3.89D-13 6.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.193 -0.651 152.011 -4.036 8.095 140.984 229.600 -1.358 259.935 -15.269 42.970 281.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.300S 2017-09-13T13:46:48.000+02:00 -88.02744 -76.46881 -18.77032 -14.00885 -14.00426 -9.93378 -9.93030 -9.92768 -9.92655 -9.92152 -9.90441 -9.90233 -9.90085 -9.89881 -7.62803 -6.43887 -5.65423 -5.64110 -5.64030 -4.65576 -4.65468 -4.65422 -0.92328 -0.85512 -0.83542 -0.72513 -0.69335 -0.66586 -0.66099 -0.63972 -0.61075 -0.56242 -0.53428 -0.53024 -0.52550 -0.49286 -0.46508 -0.44977 -0.44041 -0.43419 -0.38844 -0.38629 -0.38388 -0.38048 -0.37679 -0.36957 -0.36170 -0.35046 -0.34536 -0.33070 -0.32476 -0.31175 -0.30924 -0.30887 -0.30505 -0.29177 -0.28705 -0.27473 -0.23386 -0.20036 -0.19137 -0.18164 -0.17478 -0.03103 0.00552 0.03208 0.05387 0.08022 0.08695 0.08822 0.09495 0.09679 0.10516 0.11080 0.11472 0.12307 0.12792 0.13160 0.13492 0.13876 0.14386 0.15317 0.16695 0.17032 0.17870 0.18623 0.18843 0.19263 0.19645 0.20606 0.21169 0.21366 0.22238 0.22420 0.23142 0.23946 0.24196 0.24988 0.25808 0.26552 0.27772 0.28467 0.29552 0.29865 0.30768 0.31662 0.31935 0.32922 0.35164 0.36190 0.36771 0.37556 0.38100 0.39799 0.40422 0.41279 0.41477 0.42917 0.44169 0.44415 0.46479 0.47417 0.48410 0.50580 0.52609 0.54576 0.58036 0.61357 0.61885 0.62534 0.64766 0.66024 0.68263 0.70534 0.74386 0.80949 0.82207 0.84491 0.85747 0.88815 0.89786 0.90129 0.92428 0.93148 0.94835 0.95714 0.97161 0.98715 1.00592 1.02112 1.02920 1.05354 1.06754 1.08730 1.09131 1.10052 1.11160 1.11205 1.12771 1.15224 1.17191 1.19018 1.19279 1.20350 1.21319 1.23050 1.25932 1.35652 1.38168 1.44039 1.47270 1.66198 4.68607 4.77685 4.82536 5.18208 5.18435 5.24937 6.35596 7.34473 22.47832 22.48435 22.51456 22.56954 22.57533 22.61424 22.61600 22.65695 22.66481 31.47639 31.51274 41.50115 166.73332 191.54403 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 S P O N N 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 -0.283503 0.875119 -0.474457 -0.507493 -0.522529 -0.275026 -0.315805 -0.310355 -0.293500 -0.447928 -0.434103 -0.441543 -0.441623 -0.478697 0.219731 0.240134 0.215517 0.262207 0.214984 0.239994 0.214124 0.260099 0.228195 0.218869 0.226952 0.221471 0.228242 0.224467 0.223645 0.221647 0.213468 0.231852 0.245843 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 S P O N N C C C C C C C C C -0.283503 0.875119 -0.474457 -0.507493 -0.522529 0.184840 0.161919 0.144623 0.180722 -0.000864 0.014320 0.011165 0.003669 0.212467 0.00000 -2.81017490e-01 -1.20888216e+00 -8.82327144e-01 1.60193382e+02 -6.51205493e-01 1.52011276e+02 -4.03595492e+00 8.09469250e+00 1.40983966e+02 -24.2486 -7.1705 -3.1214 0.0021 0.0021 0.0026 18.8145 34.8897 37.7739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.3473 34.8017 37.2969 59.3765 66.3714 88.5438 105.8166 112.1133 128.2740 150.6189 184.6417 225.0610 238.6720 256.1783 275.4311 302.3920 327.2356 341.6451 392.3096 519.6713 561.4946 567.4608 581.8925 635.0405 733.7112 740.7879 835.5497 845.6664 865.5202 866.4053 908.8722 909.8736 918.9437 925.0118 965.1811 968.3921 974.6488 1010.2541 1025.7911 1077.0831 1088.1466 1110.9420 1115.0800 1124.1227 1127.4813 1132.8942 1134.2273 1160.7702 1161.6386 1170.3017 1177.9395 1219.2026 1223.7563 1233.9603 1238.6538 1298.3808 1298.7150 1307.9226 1309.5191 1321.0314 1327.6331 1332.9862 1337.2054 1420.8958 1458.0097 1463.3860 1466.2290 1471.6905 1472.5495 1474.9623 1485.9698 1493.3194 1496.3799 1500.5152 2942.7711 2959.5587 2961.9455 2965.1510 2976.3982 3006.7421 3008.0750 3009.1438 3011.4020 3019.3986 3037.9082 3056.1159 3065.5181 3074.3129 3074.4779 3086.1102 3089.4314 3095.8056 3105.9190 2.7073 2.8410 2.8553 2.6845 2.9165 2.9354 2.0305 1.5548 3.4734 3.8218 5.3519 1.9417 2.3777 2.8117 3.8809 4.1039 4.2369 6.2577 7.3508 8.8848 1.8586 2.1351 6.2285 12.0191 2.4962 2.5443 1.6230 1.7379 1.8704 1.8794 2.3304 2.3950 1.5088 1.5357 1.8830 1.9562 4.4161 3.9735 2.8417 1.9183 1.9857 3.3906 1.2463 1.9770 1.8327 1.8328 2.0310 1.4023 1.4117 1.5689 1.7528 1.2327 1.2439 1.2689 1.2753 1.3272 1.3421 1.2367 1.2293 1.3849 1.3707 1.3715 1.3790 1.1137 1.0538 1.0901 1.0889 1.0917 1.0888 1.0522 1.0802 1.0788 1.0895 1.0869 1.0706 1.0566 1.0426 1.0568 1.0618 1.0644 1.0762 1.0643 1.0667 1.0856 1.0997 1.1042 1.0949 1.1017 1.1017 1.0995 1.1059 1.1000 1.1014 0.0002 0.0020 0.0023 0.0056 0.0076 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