Gaussian 09 GINC-KIMIK2023 CBGUSER 000257848 EM64L-G09RevD.01 22-Feb-2018 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 307.1785609999998 0 1 AuxInfo=1/0/N:10,23,21,22,7,19,20,17,16,14,15,11,12,6,8,18,13,9,4,5,3,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,23.4/rA:44P4OO1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s6;s2s7;s5;s5;s9;s9;;s11s13;s12s13;s13;s16;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s4;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10464.inp" -scrdir="/scratch/" chk=000257848.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257848 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 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 5 8 6 28 9 10 7 24 25 8 26 27 29 30 11 12 31 32 33 14 34 15 35 14 15 16 36 37 17 38 18 39 19 20 21 40 22 41 23 42 23 43 44 1.6653 1.4821 1.7663 1.7445 1.4495 1.4934 1.0368 1.4364 1.488 1.538 1.1158 1.1157 1.5291 1.1123 1.1069 1.109 1.1081 1.4066 1.4152 1.1038 1.1053 1.1098 1.3965 1.087 1.389 1.0972 1.4019 1.4097 1.4689 1.0899 1.0908 1.3414 1.0943 1.4713 1.0928 1.405 1.4065 1.3973 1.0885 1.3961 1.0882 1.398 1.0888 1.3992 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 1 1 6 1 1 9 4 4 4 7 7 24 6 6 6 8 8 26 2 2 2 7 7 29 5 5 11 5 5 5 31 31 32 9 9 14 9 9 15 14 14 15 11 11 13 12 12 13 13 13 17 16 16 18 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 4 5 5 8 6 28 28 9 10 10 7 24 25 24 25 25 8 26 27 26 27 27 7 29 30 29 30 30 11 12 12 31 32 33 32 33 33 14 34 34 15 35 35 15 16 16 13 36 36 13 37 37 17 38 38 18 39 39 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 114.9967 103.3398 100.8706 114.1664 115.6919 106.1798 112.3862 111.9181 115.7129 110.6841 115.1643 113.972 117.9179 110.3429 113.1566 107.6968 110.3203 109.0926 106.0415 112.3214 109.2641 109.7201 109.3494 110.0114 105.9715 110.6619 101.6117 109.857 112.0024 113.2295 108.8522 122.218 118.2946 119.4116 114.5853 109.3259 109.3022 108.3387 108.4102 106.5739 120.0698 120.8401 119.0901 119.8756 120.5874 119.5367 118.8659 121.69 119.4407 120.8086 119.3031 119.8873 120.9665 119.3258 119.7076 123.9467 114.9148 121.1308 123.5248 121.5647 114.9026 121.166 119.4045 119.4266 120.1316 119.9089 119.9577 120.1309 119.9074 119.9598 120.2528 119.7924 119.9547 120.2447 119.8538 119.9015 119.8116 120.1199 120.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 28 28 28 1 1 10 10 1 1 1 9 9 9 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 5 5 12 12 5 5 11 11 9 9 34 34 9 9 35 35 15 15 16 16 14 14 16 16 14 14 15 15 13 13 38 38 16 16 39 39 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 8 8 6 28 6 28 6 28 9 10 9 10 9 10 7 29 30 7 24 25 7 24 25 11 12 11 12 31 32 33 31 32 33 8 26 27 8 26 27 8 26 27 2 29 30 2 29 30 2 29 30 14 34 14 34 15 35 15 35 13 36 13 36 13 37 13 37 11 36 11 36 12 37 12 37 17 38 17 38 18 39 18 39 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 -70.4375 54.6467 164.35 -51.2738 -179.3229 74.3457 -53.7034 -156.9747 74.9762 178.6455 -40.5469 53.9036 -165.2888 -73.8759 66.9317 -63.1648 177.7405 62.5934 55.516 -68.6366 174.4947 -173.8065 62.0409 -54.8278 125.5774 -57.611 -13.6189 163.1927 -71.1878 167.0013 50.6983 68.4752 -53.3358 -169.6387 -60.5868 60.9403 176.72 65.1835 -173.2895 -57.5097 -178.7124 -57.1854 58.5944 64.1397 176.7457 -59.7026 -57.3386 55.2675 178.8191 -173.3316 -60.7256 62.8261 176.6611 -3.3315 -0.1161 179.8913 -176.975 2.8132 -0.0714 179.7168 0.423 -179.213 -179.5843 0.7797 -0.0437 -179.9409 -179.8342 0.2686 -0.5315 179.1024 -179.8545 -0.2207 0.3417 -179.7614 179.6803 -0.4229 -36.4605 144.5369 144.2203 -34.7823 -179.938 -1.0146 -0.9947 177.9287 -42.2101 138.4012 138.8012 -40.5875 -179.6373 -0.1331 -0.2487 179.2555 179.89 -0.6125 0.4906 179.9881 -0.088 179.9036 -179.5919 0.3997 -0.3971 179.6342 -179.8944 0.1369 0.185 -179.873 -179.8066 0.1354 0.058 -179.8841 -179.9733 0.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 247 264 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 13154 LenP2D= 40368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.05D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00182 0.00445 0.00618 0.00726 0.00848 0.01077 0.01162 0.01397 0.01749 0.01765 0.01883 0.01952 0.01988 0.02037 0.02044 0.02058 0.02061 0.02074 0.02082 0.02101 0.02103 0.02105 0.02114 0.02118 0.02123 0.02124 0.02146 0.02181 0.02860 0.02875 0.03341 0.03652 0.04844 0.05188 0.05651 0.06200 0.07247 0.07386 0.07785 0.08123 0.08269 0.08330 0.09112 0.11196 0.11777 0.12272 0.12935 0.13625 0.14088 0.15854 0.15914 0.15993 0.15993 0.15999 0.16000 0.16001 0.16002 0.16008 0.16025 0.16064 0.16101 0.16519 0.17416 0.18128 0.19032 0.21431 0.21997 0.22011 0.22068 0.22122 0.22816 0.23131 0.23436 0.24107 0.24706 0.25088 0.26120 0.26874 0.28119 0.29102 0.30188 0.30360 0.31998 0.32032 0.32346 0.32406 0.32726 0.32820 0.32836 0.32933 0.33235 0.33345 0.33899 0.34076 0.34375 0.34622 0.34720 0.34851 0.34952 0.34958 0.35002 0.35064 0.35143 0.35340 0.35655 0.36124 0.37831 0.38827 0.40939 0.41049 0.41544 0.41700 0.41793 0.43533 0.44416 0.45069 0.45508 0.45618 0.46215 0.46427 0.46948 0.48885 0.57831 0.63380 0.71231 RFO step: Lambda=-5.30824560D-09. 1 2 0.00054198 0.00000015 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.31140 3.01420 3.31100 3.30906 2.82237 2.81844 1.93777 2.71080 2.80278 2.91904 2.10223 2.08742 2.90736 2.08867 2.09275 2.08160 2.09500 2.69688 2.69313 2.08775 2.09004 2.07875 2.65600 2.06470 2.65337 2.06485 2.68894 2.69288 2.77462 2.07073 2.07394 2.59222 2.07833 2.78060 2.07837 2.69773 2.69529 2.66126 2.07042 2.66515 2.07410 2.67778 2.07153 2.67202 2.07110 2.07040 2.00145 1.73142 1.78473 2.04848 2.04266 1.81063 2.00262 2.07317 2.00498 2.01133 2.17266 2.02335 2.06829 1.93630 1.94841 1.87376 1.91037 1.91574 1.87791 1.95194 1.91470 1.90039 1.90524 1.90393 1.88647 1.92894 1.81772 1.90488 1.95782 1.94611 1.90360 2.08456 2.13955 2.05888 1.91390 1.94418 1.90249 1.91050 1.89248 1.89950 2.11202 2.10511 2.06603 2.09684 2.09452 2.09168 2.03469 2.16626 2.08223 2.12374 2.06398 2.09542 2.14015 2.06726 2.07577 2.21816 1.99763 2.06739 2.21389 2.06904 2.00026 2.15697 2.07282 2.05339 2.11136 2.09313 2.07869 2.11906 2.07554 2.08858 2.10424 2.08837 2.09058 2.09666 2.09150 2.09503 2.08166 2.09983 2.10170 -1.32132 0.87676 2.73286 -0.81907 2.98079 1.34621 -1.13711 -2.65396 1.14591 2.00864 -0.92154 -0.19381 -3.12399 -2.48028 0.87273 -1.09645 3.08079 1.04980 0.94113 -1.19473 3.03434 -2.86104 1.28629 -0.76783 -2.84459 0.31899 0.08057 -3.03904 -2.37868 1.78689 -0.30937 0.96103 -1.15657 3.03035 -1.01190 1.10474 -3.11720 1.14590 -3.02064 -0.95939 -3.07989 -0.96326 1.09800 1.10920 3.12935 -1.01288 -1.01289 1.00725 -3.13497 -3.07075 -1.05060 1.09036 -3.11022 0.04049 0.01041 -3.12207 3.11535 -0.04452 -0.00457 3.11874 -0.00762 -3.13851 3.12506 -0.00583 -0.00428 3.13898 -3.12762 0.01564 -0.00118 3.12952 -3.13732 -0.00662 0.00714 -3.13613 -3.13963 0.00029 -0.02858 3.11255 3.11860 -0.02345 3.13636 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0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00011 -0.00001 -0.00003 0.00001 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00012 -0.00002 0.00002 0.00008 -0.00013 -0.00006 0.00010 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00004 0.00002 -0.00007 0.00000 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 3.31152 3.01419 3.31097 3.30907 2.82242 2.81845 1.93776 2.71076 2.80276 2.91906 2.10223 2.08741 2.90736 2.08867 2.09275 2.08160 2.09499 2.69688 2.69313 2.08774 2.09005 2.07875 2.65599 2.06471 2.65337 2.06485 2.68894 2.69288 2.77461 2.07073 2.07394 2.59222 2.07833 2.78060 2.07836 2.69773 2.69528 2.66126 2.07042 2.66515 2.07409 2.67777 2.07153 2.67202 2.07110 2.07040 2.00151 1.73137 1.78461 2.04846 2.04268 1.81071 2.00249 2.07311 2.00508 2.01134 2.17266 2.02333 2.06833 1.93633 1.94840 1.87376 1.91036 1.91573 1.87792 1.95195 1.91471 1.90035 1.90522 1.90396 1.88648 1.92887 1.81772 1.90489 1.95784 1.94614 1.90362 2.08457 2.13954 2.05888 1.91389 1.94423 1.90247 1.91049 1.89253 1.89944 2.11203 2.10506 2.06607 2.09684 2.09454 2.09166 2.03471 2.16622 2.08224 2.12372 2.06400 2.09541 2.14014 2.06727 2.07577 2.21815 1.99765 2.06739 2.21387 2.06904 2.00028 2.15695 2.07283 2.05340 2.11136 2.09313 2.07870 2.11906 2.07555 2.08858 2.10423 2.08837 2.09059 2.09666 2.09150 2.09503 2.08166 2.09984 2.10169 -1.32099 0.87707 2.73322 -0.81927 2.98051 1.34604 -1.13736 -2.65404 1.14575 2.00910 -0.92118 -0.19334 -3.12362 -2.47988 0.87303 -1.09670 3.08058 1.04956 0.94117 -1.19469 3.03437 -2.86088 1.28644 -0.76768 -2.84400 0.31960 0.08126 -3.03833 -2.37885 1.78671 -0.30950 0.96077 -1.15685 3.03013 -1.01186 1.10476 -3.11718 1.14595 -3.02062 -0.95936 -3.07986 -0.96324 1.09801 1.10926 3.12937 -1.01280 -1.01283 1.00727 -3.13489 -3.07071 -1.05061 1.09041 -3.11020 0.04053 0.01040 -3.12205 3.11532 -0.04459 -0.00457 3.11869 -0.00762 -3.13848 3.12503 -0.00582 -0.00426 3.13898 -3.12756 0.01568 -0.00117 3.12950 -3.13733 -0.00666 0.00712 -3.13613 -3.13963 0.00031 -0.02860 3.11258 3.11856 -0.02345 3.13639 -0.00602 -0.00478 3.13600 -0.00427 3.13828 3.13811 -0.00253 -3.14133 -0.00123 -0.00067 3.13942 3.14103 -0.00016 0.00033 -3.14086 0.00052 3.14127 -3.13959 0.00116 0.00017 -3.14130 3.14136 -0.00011 0.00000 3.14107 -3.14075 0.00032 -0.00034 -3.14141 3.14113 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000003 0.002452 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.260144e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 5 8 6 28 9 10 7 24 25 8 26 27 29 30 11 12 31 32 33 14 34 15 35 14 15 16 36 37 17 38 18 39 19 20 21 40 22 41 23 42 23 43 44 1.7523 1.595 1.7521 1.7511 1.4935 1.4915 1.0254 1.4345 1.4832 1.5447 1.1125 1.1046 1.5385 1.1053 1.1074 1.1015 1.1086 1.4271 1.4251 1.1048 1.106 1.1 1.4055 1.0926 1.4041 1.0927 1.4229 1.425 1.4683 1.0958 1.0975 1.3717 1.0998 1.4714 1.0998 1.4276 1.4263 1.4083 1.0956 1.4103 1.0976 1.417 1.0962 1.414 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 1 1 6 1 1 9 4 4 4 7 7 24 6 6 6 8 8 26 2 2 2 7 7 29 5 5 11 5 5 5 31 31 32 9 9 14 9 9 15 14 14 15 11 11 13 12 12 13 13 13 17 16 16 18 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 4 5 5 8 6 28 28 9 10 10 7 24 25 24 25 25 8 26 27 26 27 27 7 29 30 29 30 30 11 12 12 31 32 33 32 33 33 14 34 34 15 35 35 15 16 16 13 36 36 13 37 37 17 38 38 18 39 39 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 114.6744 99.203 102.2576 117.3693 117.0358 103.7414 114.7419 118.7841 114.8769 115.2407 124.4845 115.9295 118.5042 110.9418 111.6354 107.3588 109.456 109.7641 107.5963 111.8382 109.7041 108.8845 109.1624 109.087 108.0865 110.5202 104.1477 109.1417 112.1751 111.5037 109.0685 119.4366 122.5869 117.9649 109.6587 111.3935 109.0045 109.4635 108.431 108.833 121.0098 120.6136 118.3745 120.14 120.0071 119.8446 116.579 124.1174 119.3029 121.6814 118.2571 120.0587 122.6218 118.445 118.9331 127.0915 114.4556 118.4529 126.8463 118.547 114.6067 123.5854 118.7638 117.6508 120.972 119.9276 119.1003 121.4135 118.9198 119.6667 120.5638 119.6547 119.7815 120.1296 119.8341 120.0363 119.2704 120.3113 120.4183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 28 28 28 1 1 10 10 1 1 1 9 9 9 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 5 5 12 12 5 5 11 11 9 9 34 34 9 9 35 35 15 15 16 16 14 14 16 16 14 14 15 15 13 13 38 38 16 16 39 39 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 8 8 6 28 6 28 6 28 9 10 9 10 9 10 7 29 30 7 24 25 7 24 25 11 12 11 12 31 32 33 31 32 33 8 26 27 8 26 27 8 26 27 2 29 30 2 29 30 2 29 30 14 34 14 34 15 35 15 35 13 36 13 36 13 37 13 37 11 36 11 36 12 37 12 37 17 38 17 38 18 39 18 39 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 -75.7062 50.2344 156.5813 -46.9294 170.7869 77.1321 -65.1516 -152.0607 65.6555 115.0865 -52.8001 -11.1045 -178.9912 -142.1095 50.0038 -62.8222 176.5165 60.1489 53.9228 -68.4528 173.8547 -163.9253 73.6992 -43.9934 -162.9828 18.2767 4.6161 -174.1245 -136.2886 102.3814 -17.7257 55.0632 -66.2668 173.6261 -57.9777 63.2967 -178.6022 65.6555 -173.0701 -54.969 -176.4649 -55.1905 62.9106 63.5525 179.2985 -58.0336 -58.0346 57.7114 -179.6207 -175.941 -60.195 62.4729 -178.2023 2.32 0.5962 -178.8815 178.4965 -2.5511 -0.2616 178.6908 -0.4365 -179.8231 179.0526 -0.334 -0.2453 179.8504 -179.1994 0.8963 -0.0674 179.3083 -179.7552 -0.3794 0.4092 -179.6869 -179.8873 0.0166 -1.6376 178.3362 178.6826 -1.3435 179.7001 -0.3452 -0.2728 179.6819 -0.2401 179.8135 179.8036 -0.1428 -179.9846 -0.0698 -0.0377 179.8771 179.968 -0.0093 0.0184 -179.9588 0.0292 179.9818 -179.8863 0.0664 0.0095 -179.9828 179.9866 -0.0057 -0.0004 179.9707 -179.9529 0.0182 -0.0188 -179.9898 179.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.1785609999998 AuxInfo=1/0/N:10,23,21,22,7,19,20,17,16,14,15,11,12,6,8,18,13,9,4,5,3,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,23.4/rA:44P4OO1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s6;s2s7;s5;s5;s9;s9;;s11s13;s12s13;s13;s16;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s4;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.665335 0.000000 1.482141 2.656330 0.000000 1.766256 2.692642 2.731269 0.000000 1.744531 2.629169 2.735332 2.807181 0.000000 2.705406 3.011529 3.365240 1.493421 4.110291 0.000000 3.051369 2.450192 3.892374 2.488490 4.388093 1.537969 0.000000 2.590995 1.449549 3.237561 2.995755 3.954485 2.547500 1.529075 0.000000 2.690292 3.967581 3.227269 3.383911 1.436399 4.834701 5.460862 5.190508 0.000000 2.714181 2.869902 4.011878 3.315322 1.487976 4.486249 4.443690 4.166975 2.505740 0.000000 3.830072 5.009892 4.532808 4.036929 2.489191 5.528588 6.225958 6.200201 1.406587 2.900892 0.000000 3.170959 4.603355 3.024774 4.067467 2.448117 5.395089 6.146849 5.727916 1.415232 3.778936 2.436494 0.000000 5.255816 6.719595 5.301489 5.583721 4.254206 7.001157 7.959210 7.837805 2.819355 5.136614 2.433315 2.435480 0.000000 4.974614 6.296415 5.410352 5.106240 3.757516 6.578462 7.441460 7.450418 2.428421 4.285732 1.396520 2.801420 1.401897 0.000000 4.481996 5.972233 4.228478 5.122131 3.723643 6.459113 7.367478 7.056564 2.427050 4.912772 2.797945 1.389001 1.409695 2.420881 0.000000 6.671023 8.169138 6.595555 6.913384 5.722309 8.289073 9.335167 9.254944 4.288025 6.574157 3.787382 3.768789 1.468877 2.507273 2.486040 0.000000 7.507346 9.020717 7.539961 7.471094 6.593137 8.812687 9.945146 10.045146 5.170195 7.303980 4.409824 4.859383 2.481408 3.042098 3.665337 1.341367 0.000000 8.931125 10.463560 8.873868 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14.634793 14.153804 15.025836 2.508864 2.496896 1.771963 0.000000 2.404952 3.645190 3.028909 1.036843 3.189094 2.097431 3.396229 3.970015 3.315956 3.857048 3.797635 3.853335 5.044669 4.646613 4.684186 6.271167 6.727723 8.105699 9.168310 8.544973 10.457462 9.915426 10.795957 2.518539 2.391163 3.661915 4.240824 0.000000 3.495190 1.994554 4.174491 3.987070 4.605866 3.520906 2.199683 1.109015 5.950481 4.566650 6.930683 6.554922 8.687685 8.237757 7.918238 10.129333 10.945749 12.388613 13.174024 13.112253 14.544093 14.486428 15.157768 3.874951 4.354766 2.505863 2.547760 4.996012 0.000000 2.834141 2.102442 2.933450 3.404000 4.400661 2.846587 2.214160 1.108095 5.507023 4.914648 6.649102 5.778478 8.000954 7.801799 7.071165 9.368126 10.213707 11.601193 12.419223 12.255687 13.746900 13.597385 14.295835 2.703972 3.867299 3.118568 2.578736 4.235929 1.803321 0.000000 3.093672 3.319972 4.497474 3.064280 2.190660 4.205346 4.270338 4.380386 2.923441 1.103767 2.942225 4.295623 5.327057 4.299999 5.306402 6.717750 7.264729 8.723498 9.497272 9.512825 10.877423 10.890352 11.514677 5.132775 4.584869 3.721435 5.319460 3.528865 4.829374 5.221906 0.000000 3.665459 3.831253 4.815179 4.354010 2.127045 5.579710 5.533932 5.183759 2.738614 1.105296 2.848623 3.982083 5.028930 4.112967 4.956122 6.397399 7.139821 8.553268 9.082458 9.555154 10.469765 10.880514 11.296957 6.355661 6.155248 5.107020 6.609326 4.784722 5.491596 5.906525 1.791000 0.000000 2.845185 2.334728 4.153146 3.604944 2.130132 4.483855 4.067701 3.591087 3.422139 1.109806 3.992770 4.544365 6.150994 5.373119 5.785757 7.601774 8.380229 9.835030 10.470409 10.745024 11.867476 12.108688 12.625293 5.277864 5.168593 3.647368 5.089350 4.366285 3.760984 4.425641 1.795469 1.775715 0.000000 4.113194 5.039810 5.093672 4.093934 2.744846 5.531112 6.094522 6.202416 2.174306 2.574527 1.086980 3.429479 3.409520 2.146588 3.884804 4.652244 5.085727 6.515028 7.256288 7.364633 8.624341 8.715128 9.278226 6.258959 5.819295 5.746193 7.160845 3.973899 6.841653 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10.371346 11.058327 10.479326 11.536780 8.880191 12.961990 13.233923 12.544809 7.567721 9.170916 6.446608 7.533899 5.068003 5.119235 6.421409 4.056945 2.685355 2.180135 3.437117 1.097564 3.912334 2.173938 3.439629 13.408341 13.565056 13.041297 14.324058 11.447905 12.895422 12.856585 8.760463 8.942750 10.264378 6.747742 8.529827 4.339610 6.750223 4.691902 2.346096 4.352403 0.000000 11.857350 12.810206 11.267290 13.192636 10.889847 14.522513 15.011096 14.138982 9.462262 11.775004 8.989331 8.646263 6.612319 7.647376 7.242439 5.164704 4.722303 3.456692 2.170838 3.910973 1.096205 3.436735 2.180065 14.593711 15.263908 15.179856 16.012777 13.024180 14.630643 14.054704 11.585161 11.784806 12.803520 9.783200 9.223059 7.544772 6.767181 4.616445 5.613282 2.483499 5.008536 0.000000 12.672822 13.395430 12.623760 13.882191 11.256982 15.307670 15.614622 14.868559 9.897830 11.632875 8.865139 9.683779 7.207497 7.497634 8.440039 5.948990 4.667852 3.461863 3.920502 2.174432 3.438728 1.095978 2.179878 15.686268 15.932644 15.472440 16.696432 13.760166 15.219248 15.105599 11.228268 11.416736 12.727165 9.228551 10.602367 6.801111 8.536448 6.235069 4.705649 5.016003 2.498820 4.346345 0.000000 13.323750 14.169934 12.972847 14.616558 12.122925 16.008386 16.414529 15.582921 10.697039 12.767647 9.926092 10.152064 7.822374 8.521336 8.779648 6.377038 5.429513 3.959096 3.445858 3.442344 2.185268 2.183663 1.095610 16.221705 16.699206 16.435005 17.462539 14.459329 16.000250 15.645094 12.458574 12.657521 13.846352 10.516430 10.902472 8.096384 8.555465 6.218443 5.942729 4.340212 4.346414 2.514457 2.517282 0.000000 1.0644994 0.0643606 0.0625369 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 12717 LenP2D= 39035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.19D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1297.74868414313 -1297.64657873997 0.102105403156 -1298.01591374962 -0.369335009650 -1297.28224188297 0.733671866647 -1298.26401806628 -0.981776183311 -1298.30244938450 -0.038431318212 -1298.30769916498 -0.005249780486 -1298.30802040440 -0.000321239420 -1298.30809604817 -0.000075643767 -1298.30810541505 -0.000009366885 -1298.30803441586 0.000070999190 -1298.30803343572 0.000000980147 -1298.30803516163 -0.000001725909 -1298.30803522255 -0.000000060919 -1298.30803527826 -0.000000055713 -1298.30803527993 -0.000000001668 -1298.30803528006 -0.000000000130 -1298.30803528004 0.000000000013 -1298.30803528 18 1.293574018762e+03 -6.913021733440e+03 2.384618979825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.13800922e-01 -4.30002554e-01 -1.54693838e+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 34 35 36 37 38 39 40 41 42 43 44 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019907943 0.045436523 -0.080086611 -0.007642116 0.019755002 -0.003033790 0.020795257 -0.062365261 0.102616381 -0.004396668 -0.008921504 -0.003529110 -0.004008135 0.005371021 -0.017991354 -0.001986338 -0.010399733 -0.014409565 -0.005396988 -0.000958654 -0.008769402 -0.030176747 0.002600895 -0.000082397 -0.008162923 0.004022147 0.008895526 -0.004799287 0.012379678 0.004959785 -0.003522957 0.002485713 -0.006329437 -0.007723035 -0.003330979 0.009104073 0.012194778 -0.001501298 0.004520643 0.000591040 0.001047429 -0.007780444 0.002777546 -0.000761527 0.004584070 -0.018685513 0.008243520 0.011576947 0.019354060 -0.004230194 -0.011824570 -0.011866112 0.001643728 -0.003538639 0.000312486 0.004385684 0.006137845 0.000260360 -0.002370524 -0.005331281 0.004424720 0.006772424 0.006963562 0.004006730 -0.008708370 -0.005000589 0.010531062 -0.002091227 0.000870847 0.000430995 0.003248778 0.001690143 -0.000467839 0.003407950 0.004800944 0.001834991 -0.001154312 0.003949604 0.000495083 -0.001406363 0.002759911 -0.002151612 0.008991422 0.003353121 -0.000773531 -0.008034766 -0.000421546 0.000766304 -0.001934825 -0.001228294 0.000746916 -0.004080282 -0.001995182 0.002074733 -0.001950280 0.001447470 0.005762254 -0.003638534 -0.000388934 -0.002694984 0.002489317 -0.003296785 -0.000469426 0.001923159 -0.003327634 0.002812544 0.001761184 -0.002175537 0.001949765 -0.001128844 0.002932195 0.004447842 -0.003554102 0.002430730 -0.005915506 -0.003053851 -0.001846549 -0.002690822 0.004069260 0.001012881 -0.003671899 -0.003016455 -0.002845197 0.002936546 0.003244481 0.002438279 0.002274220 -0.003988904 -0.002122031 0.005514264 -0.000698528 0.000309919 0.102616381 0.014857987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1298.34468263735 -1298.34474363773 -0.000061000378 -1298.34474293032 0.000000707409 -1298.34474391226 -0.000000981941 -1298.34474396652 -0.000000054260 -1298.34474399713 -0.000000030610 -1298.34474399763 -0.000000000497 -1298.34474399767 -0.000000000040 -1298.34474399767 0.000000000005 -1298.34474400 9 1.292350169101e+03 -6.811818572968e+03 2.334812939270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.502343 -18.785053 -18.738573 -14.042713 -14.019421 -9.964017 -9.955273 -9.952176 -9.932241 -9.920808 -9.911416 -9.905751 -9.902329 -9.901103 -9.900951 -9.900534 -9.899689 -9.899155 -9.898512 -9.898388 -9.897493 -9.897143 -9.891193 -6.472017 -4.688674 -4.687952 -4.687622 -0.952356 -0.887572 -0.855864 -0.833388 -0.773840 -0.768134 -0.725196 -0.715273 -0.683930 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74222 1.22736 0.95366 1.02737 1.02372 0.25098 1.82922 1.82914 1.83132 0.16562 0.16591 0.16477 0.55578 0.54719 0.58230 0.27971 0.30334 0.21978 1.13247 0.85929 0.94268 0.95486 1.00242 1.08945 1.29500 0.28929 0.41672 0.48142 1.13271 0.85905 0.96461 1.00566 1.18065 1.15737 0.97921 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0.81391 0.75061 0.55642 0.91319 0.79945 0.89707 0.02079 0.22851 0.18160 1.17436 0.81393 0.74836 0.55749 0.90900 0.80785 0.89774 0.01483 0.23023 0.17712 1.17440 0.81392 0.75867 0.41566 0.91119 0.79670 0.88461 -0.13250 0.09162 -0.21254 1.17437 0.81402 0.75058 0.55866 0.92498 0.79942 0.88866 0.10669 0.22708 0.15140 1.17439 0.81403 0.75189 0.55507 0.91975 0.79585 0.89246 0.07654 0.23476 0.19618 1.17442 0.81411 0.75457 0.52703 0.91518 0.79105 0.89693 -0.00523 0.21401 0.15568 1.17441 0.81413 0.75423 0.52980 0.92324 0.79250 0.88944 0.05727 0.21419 0.09006 1.17442 0.81417 0.75496 0.53041 0.93316 0.79057 0.87779 0.14470 0.18941 0.03985 0.51239 0.26319 0.51455 0.25318 0.50986 0.26188 0.50879 0.28652 0.49055 0.17630 0.51481 0.24498 0.51183 0.26495 0.51089 0.25436 0.51076 0.24538 0.50850 0.22525 0.51875 0.24017 0.50522 0.18970 0.51811 0.26123 0.51603 0.25751 0.51831 0.26409 0.51827 0.27023 0.51821 0.25989 0.51658 0.25967 0.51642 0.26093 0.51654 0.25993 0.51602 0.25694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.300605 -0.463596 -0.590981 -0.691656 -0.598633 -0.358357 -0.333094 -0.318569 0.473737 -0.624624 -0.363805 -0.382121 0.548728 -0.427868 -0.440339 -0.335904 -0.330910 0.498289 -0.395872 -0.410923 -0.237746 -0.239265 -0.249448 0.224424 0.232266 0.228259 0.204690 0.333156 0.240207 0.223219 0.234755 0.243856 0.266253 0.241082 0.305078 0.220662 0.226460 0.217600 0.211505 0.221907 0.223748 0.222653 0.223530 0.227042 0.00000 -2.02593383e+00 -2.75561003e-01 -1.34887671e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1494 -0.7004 -3.4285 6.2259 -94.2471 -144.6477 -139.3108 6.7765 11.7689 -3.8015 31.8215 -18.5792 -13.2423 6.7765 11.7689 -3.8015 -210.1276 36.4712 -16.1534 -10.8369 -4.3659 -15.9687 59.9000 24.7873 -11.7576 -49.3943 -16622.3938 -640.0572 -1008.6399 -235.9600 -171.4535 -534.7702 126.0603 -186.5478 83.5913 -3521.8294 -3479.7484 -277.1276 -49.5243 -71.4224 -236.9053 0 -1298.344744 7.348E-9 6.126E-6 23.6584807,-13.8131852,-9.8452955,5.0381525,8.749898,-2.8263392 C01 [X(C18H21N2O2P1)] -2.0259338 -0.275561 -1.3488767 @ 0.000008616 -0.000030035 0.000020157 -0.000007234 0.000032387 -0.000019248 -0.000003264 -0.000002681 -0.000003898 0.000008881 -0.000009287 0.000009113 0.000005993 0.000001956 -0.000006611 -0.000002574 -0.000000120 0.000008451 0.000001012 0.000004527 0.000000902 -0.000010560 -0.000004434 0.000018402 -0.000004551 0.000003976 0.000002622 -0.000000585 -0.000008108 0.000004947 0.000007943 0.000001529 0.000001857 -0.000002851 0.000000259 -0.000003301 -0.000006919 -0.000000452 0.000001623 -0.000000090 0.000001693 -0.000006346 0.000002443 -0.000003020 0.000000723 -0.000000378 -0.000000253 0.000001220 -0.000002518 0.000004037 -0.000006446 0.000007161 0.000000372 -0.000006818 -0.000001001 -0.000001051 -0.000002188 -0.000003097 -0.000000915 -0.000002961 0.000003663 -0.000000719 -0.000005820 0.000000153 0.000000815 -0.000003987 -0.000001603 -0.000001339 -0.000004726 0.000001113 0.000000870 0.000004284 0.000001054 0.000000314 0.000005139 0.000000395 0.000000350 0.000005519 0.000000316 -0.000002485 0.000005839 -0.000004003 0.000004326 -0.000004987 0.000002422 0.000000514 0.000004672 0.000002400 -0.000001085 0.000002555 -0.000001807 0.000001146 0.000003992 -0.000002661 0.000005234 -0.000000364 0.000000363 0.000004882 0.000004371 -0.000005280 -0.000001014 0.000001666 0.000002098 -0.000002175 0.000001531 0.000001702 -0.000000507 0.000001054 0.000001748 0.000000581 -0.000001808 0.000003281 -0.000001656 -0.000003609 -0.000002954 -0.000000480 -0.000002155 0.000000443 0.000001062 -0.000004446 -0.000000967 0.000000689 -0.000003627 0.000001678 0.000000023 -0.000005275 -0.000000748 -0.000000119 -0.000005500 0.000000767 0.000000394 -0.000006520 307.1785609999998 AuxInfo=1/0/N:10,23,21,22,7,19,20,17,16,14,15,11,12,6,8,18,13,9,4,5,3,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,23.4/rA:44P4OO1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s6;s2s7;s5;s5;s9;s9;;s11s13;s12s13;s13;s16;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s4;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000257848 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.1785609999998 0 1 AuxInfo=1/0/N:10,23,21,22,7,19,20,17,16,14,15,11,12,6,8,18,13,9,4,5,3,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,23.4/rA:44P4OO1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s6;s2s7;s5;s5;s9;s9;;s11s13;s12s13;s13;s16;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s4;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11742.inp" -scrdir="/scratch/" chk=000257848-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 000257848 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 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000046 0.094347 0.026020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1886.3107198960 280 648 280 87 87 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.1785609999998 AuxInfo=1/0/N:10,23,21,22,7,19,20,17,16,14,15,11,12,6,8,18,13,9,4,5,3,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,23.4/rA:44P4OO1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s6;s2s7;s5;s5;s9;s9;;s11s13;s12s13;s13;s16;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s4;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752319 0.000000 1.595048 2.819297 0.000000 1.752107 2.668815 2.860706 0.000000 1.751079 2.727600 2.854752 2.755675 0.000000 2.794792 3.029503 3.626722 1.491454 4.106183 0.000000 3.188452 2.491707 4.178911 2.501475 4.432046 1.544691 0.000000 2.737150 1.493536 3.497350 2.982115 4.072554 2.553652 1.538509 0.000000 2.822845 3.829259 3.306441 4.043310 1.434494 5.421632 5.788152 5.244293 0.000000 2.745422 3.103471 4.165410 3.112298 1.483166 4.318821 4.419111 4.338508 2.507635 0.000000 4.103530 4.826210 4.718334 5.183696 2.471177 6.570981 6.816637 6.297918 1.427129 2.846165 0.000000 3.229862 4.446898 2.982148 4.586704 2.508167 5.895882 6.408531 5.739264 1.425143 3.836878 2.444425 0.000000 5.533782 6.487178 5.440782 6.825134 4.321823 8.209161 8.616417 7.907096 2.888084 5.171101 2.469983 2.481827 0.000000 5.275843 6.052041 5.594966 6.445617 3.765396 7.850332 8.140707 7.529382 2.465532 4.248688 1.405493 2.820062 1.422926 0.000000 4.627111 5.748416 4.240064 5.975171 3.780951 7.294809 7.799352 7.065543 2.451948 4.954625 2.799776 1.404104 1.425012 2.422783 0.000000 6.952718 7.893112 6.715650 8.256368 5.789335 9.635621 10.058542 9.301049 4.355283 6.611027 3.837159 3.805204 1.468264 2.554246 2.496899 0.000000 8.051609 8.892240 7.962207 9.307378 6.731565 10.713911 11.078214 10.342946 5.324302 7.340133 4.498081 5.016007 2.542994 3.094958 3.797135 1.371743 0.000000 9.450204 10.297772 9.253702 10.723643 8.180996 12.125308 12.507291 11.735167 6.763356 8.811436 5.969422 6.342575 3.920906 4.566016 5.036077 2.543138 1.471428 0.000000 9.962552 10.886637 9.542184 11.281103 8.870700 12.646306 13.093016 12.267162 7.436539 9.675701 6.863593 6.761670 4.552762 5.501167 5.371039 3.085088 2.554811 1.427576 0.000000 10.511242 11.275320 10.452464 11.736690 9.124181 13.156298 13.483829 12.742596 7.747901 9.578362 6.771420 7.509532 5.033175 5.382816 6.275761 3.794170 2.493824 1.426287 2.441747 0.000000 11.363224 12.276350 10.906773 12.682363 10.278207 14.045696 14.495319 13.651606 8.843996 11.066201 8.243533 8.158545 5.958816 6.866673 6.762805 4.490627 3.836609 2.467880 1.408280 2.814772 0.000000 11.850383 12.625329 11.714646 13.092362 10.501021 14.509579 14.852201 14.083301 9.110807 10.984336 8.170465 8.791850 6.337467 6.776042 7.505246 5.008848 3.801455 2.473907 2.824537 1.410336 2.442648 0.000000 12.246800 13.093530 11.928954 13.535794 11.031041 14.930249 15.330954 14.512561 9.606617 11.672560 8.830869 9.085644 6.736326 7.426286 7.722872 5.298133 4.333966 2.863490 2.453705 2.447518 1.417019 1.413972 0.000000 3.130104 3.498301 3.455823 2.164592 4.679515 1.112453 2.183656 2.844740 5.858621 5.161441 7.128254 6.080585 8.503954 8.321554 7.447115 9.880208 11.040994 12.408473 12.811929 13.517850 14.194345 14.837631 15.159582 0.000000 3.713434 3.998167 4.599985 2.104203 4.786128 1.104614 2.181787 3.505183 6.126242 4.778363 7.190057 6.677796 8.920619 8.491987 8.062895 10.350240 11.387635 12.807274 13.367685 13.799188 14.765979 15.160704 15.619163 1.789049 0.000000 3.535165 2.716658 4.808494 2.779377 4.381247 2.181511 1.105277 2.169102 5.788831 4.000634 6.632539 6.627943 8.657498 8.009283 7.999858 10.118810 11.038425 12.492982 13.188540 13.378302 14.593987 14.768597 15.343414 3.095875 2.485261 0.000000 4.204224 3.442226 5.001628 3.448406 5.530194 2.172514 1.107434 2.169727 6.871213 5.510270 7.917240 7.427405 9.677365 9.233491 8.815277 11.109337 12.149963 13.570496 14.124876 14.562960 15.523169 15.925705 16.382662 2.471017 2.523818 1.791103 0.000000 2.373389 3.619980 3.204977 1.025423 3.034983 2.140149 3.415781 3.990077 4.153087 3.436717 5.269137 4.601005 6.777148 6.455452 5.923602 8.167383 9.217628 10.608207 11.140683 11.626975 12.527714 12.965195 13.387684 2.619454 2.380055 3.648358 4.267522 0.000000 3.646643 2.061133 4.408977 3.990448 4.759236 3.523721 2.204471 1.101536 5.872052 4.849914 6.783842 6.441214 8.449322 7.998895 7.705338 9.818302 10.795855 12.178021 12.750150 13.131609 14.119812 14.468043 14.935746 3.850002 4.360792 2.522217 2.537770 5.012606 0.000000 2.946330 2.132035 3.169905 3.332241 4.526945 2.810990 2.201475 1.108624 5.554623 5.084048 6.740621 5.779154 8.060516 7.874863 7.069407 9.399575 10.528362 11.872676 12.280865 12.962881 13.647178 14.266949 14.591859 2.652373 3.836349 3.103718 2.546317 4.242312 1.800097 0.000000 3.577450 4.179291 4.886632 3.709288 2.126696 4.998451 5.288793 5.370493 2.760072 1.104789 2.757107 4.095093 5.084255 4.058309 5.050261 6.462184 7.078638 8.534133 9.466105 9.220996 10.834307 10.623983 11.369937 5.854840 5.288838 4.815958 6.362522 3.753490 5.918545 6.094542 0.000000 3.357167 3.216921 4.725865 3.971416 2.149360 5.017257 4.801070 4.506829 2.866287 1.106001 2.868811 4.235172 5.261513 4.209208 5.221182 6.650907 7.268693 8.728057 9.662967 9.411177 11.033394 10.816635 11.567898 5.865582 5.540251 4.290001 5.855910 4.443812 4.780944 5.328063 1.805016 0.000000 2.690402 2.843568 4.260116 2.509533 2.114811 3.505667 3.558274 3.781385 3.414286 1.100026 3.930532 4.614412 6.193495 5.332760 5.844936 7.647072 8.418170 9.888791 10.722633 10.671309 12.118699 12.076368 12.751028 4.467514 3.851590 3.030133 4.614606 2.951622 4.320335 4.622076 1.788596 1.794096 0.000000 4.422396 4.896002 5.332618 5.294826 2.706581 6.629674 6.746616 6.342785 2.195124 2.469306 1.092595 3.444926 3.443547 2.151451 3.891935 4.703633 5.148533 6.600501 7.625915 7.226382 8.970317 8.636576 9.428851 7.329503 7.158966 6.388667 7.844435 5.434873 6.734528 6.946556 2.240873 2.271624 3.554135 0.000000 2.837489 4.194722 2.125914 4.187622 2.757117 5.368088 5.979129 5.301597 2.186896 4.224556 3.441346 1.092672 3.462755 3.912533 2.166208 4.663031 5.947388 7.201619 7.469236 8.434567 8.838462 9.671432 9.859037 5.376847 6.200673 6.369303 6.925841 4.206072 6.093532 5.162693 4.618291 4.734198 4.793227 4.361503 0.000000 6.221260 6.869904 6.648185 7.318822 4.623127 8.720852 8.943300 8.359675 3.444107 4.837393 2.152769 3.915492 2.188021 1.095781 3.427778 2.808069 2.827164 4.227284 5.374540 4.782996 6.657002 6.193128 7.015218 9.263275 9.314507 8.711226 10.041076 7.329806 8.754308 8.782663 4.519783 4.654315 5.934412 2.443513 5.008003 0.000000 5.230589 6.402980 4.522296 6.580402 4.659569 7.825650 8.398613 7.617707 3.436752 5.933376 3.897184 2.154985 2.179070 3.421719 1.097483 2.693630 4.065090 5.075151 5.109995 6.427130 6.440693 7.532201 7.546251 7.833085 8.620635 8.713801 9.361763 6.489321 8.287432 7.471948 6.062832 6.239754 6.758724 4.989377 2.470726 4.344773 0.000000 7.252122 8.267922 6.772398 8.591333 6.299535 9.924532 10.411551 9.607129 4.885888 7.288150 4.638291 4.035795 2.168502 3.486442 2.632246 1.099808 2.128099 2.786074 2.776703 4.190228 4.146477 5.204441 5.195057 10.049862 10.674870 10.580756 11.426164 8.477424 10.164498 9.580347 7.209040 7.398775 8.274351 5.594703 4.694562 3.880133 2.357103 0.000000 8.029000 8.770493 8.156089 9.212231 6.559444 10.631425 10.927325 10.252031 5.226898 6.953098 4.161099 5.217931 2.790374 2.795508 4.194503 2.129136 1.099824 2.173109 3.490850 2.627664 4.640973 4.036890 4.869017 11.064125 11.257739 10.779076 12.016409 9.147356 10.656378 10.551427 6.615488 6.798121 8.047382 4.604750 6.241306 2.164992 4.700401 3.098307 0.000000 9.375239 10.359110 8.814961 10.714845 8.428935 12.041810 12.533295 11.687639 7.008088 9.369609 6.636555 6.162809 4.200788 5.357156 4.759064 2.807851 2.801804 2.190665 1.095619 3.441806 2.164351 3.920025 3.438872 12.128501 12.790226 12.710415 13.537756 10.569561 12.211704 11.619841 9.232702 9.427004 10.377645 7.508131 6.756884 5.451708 4.319356 2.136806 3.875906 0.000000 10.371346 11.058327 10.479326 11.536780 8.880191 12.961990 13.233923 12.544809 7.567721 9.170916 6.446608 7.533899 5.068003 5.119235 6.421409 4.056944 2.685355 2.180135 3.437116 1.097564 3.912334 2.173938 3.439629 13.408341 13.565056 13.041297 14.324058 11.447905 12.895423 12.856586 8.760464 8.942750 10.264379 6.747742 8.529826 4.339610 6.750222 4.691902 2.346096 4.352403 0.000000 11.857350 12.810206 11.267290 13.192636 10.889847 14.522513 15.011097 14.138982 9.462262 11.775005 8.989331 8.646264 6.612319 7.647377 7.242439 5.164705 4.722303 3.456692 2.170838 3.910973 1.096205 3.436735 2.180064 14.593712 15.263908 15.179856 16.012776 13.024180 14.630644 14.054705 11.585162 11.784807 12.803521 9.783201 9.223059 7.544773 6.767181 4.616445 5.613282 2.483499 5.008536 0.000000 12.672822 13.395430 12.623760 13.882191 11.256982 15.307670 15.614622 14.868559 9.897830 11.632876 8.865139 9.683780 7.207498 7.497635 8.440039 5.948990 4.667852 3.461864 3.920502 2.174433 3.438728 1.095979 2.179879 15.686269 15.932644 15.472441 16.696431 13.760166 15.219249 15.105599 11.228268 11.416736 12.727165 9.228551 10.602367 6.801111 8.536448 6.235069 4.705649 5.016003 2.498820 4.346345 0.000000 13.323750 14.169934 12.972846 14.616557 12.122924 16.008386 16.414528 15.582920 10.697038 12.767647 9.926092 10.152064 7.822374 8.521336 8.779647 6.377038 5.429513 3.959096 3.445858 3.442344 2.185267 2.183663 1.095610 16.221705 16.699205 16.435005 17.462538 14.459329 16.000251 15.645094 12.458574 12.657521 13.846352 10.516430 10.902471 8.096385 8.555465 6.218442 5.942729 4.340211 4.346414 2.514456 2.517283 0.000000 C18H21N2O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.1785609999998 AuxInfo=1/0/N:10,23,21,22,7,19,20,17,16,14,15,11,12,6,8,18,13,9,4,5,3,2,1/E:(3,4)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,23.4/rA:44P4OO1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s6;s2s7;s5;s5;s9;s9;;s11s13;s12s13;s13;s16;s17;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s4;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0644993 0.0643606 0.0625369 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= 17020 NPrTT= 85623 LenC2= 12717 LenP2D= 39035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.19D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1297.78116997200 -1297.44751005601 0.333659915997 -1297.92689858527 -0.479388529264 -1298.27579690101 -0.348898315744 -1298.32762519081 -0.051828289796 -1298.34222296887 -0.014597778062 -1298.34435011833 -0.002127149461 -1298.34470784158 -0.000357723249 -1298.34475761351 -0.000049771927 -1298.34477001267 -0.000012399164 -1298.34478668135 -0.000016668677 -1298.34478160848 0.000005072869 -1298.34478761410 -0.000006005624 -1298.34478761973 -0.000000005628 -1298.34478770332 -0.000000083586 -1298.34478770816 -0.000000004843 -1298.34478770856 -0.000000000396 -1298.34478770861 -0.000000000051 -1298.34478770860 0.000000000010 -1298.34478771 19 1.292349880351e+03 -6.811817620875e+03 2.334812232919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944527. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 1.68D+03 3.64D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.86D+02 3.18D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.29D+00 9.17D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 6.00D-04 1.92D-03. 92 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.10D-07 2.28D-05. 7 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 8.13D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.04D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 629 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 554.268 -3.846 214.172 6.644 4.129 127.034 905.106 3.575 469.983 21.213 15.103 206.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3933.800S 2018-02-22T18:25:39.000+01:00 -76.50235 -18.78506 -18.73858 -14.04272 -14.01944 -9.96401 -9.95527 -9.95218 -9.93225 -9.92080 -9.91143 -9.90576 -9.90233 -9.90111 -9.90096 -9.90054 -9.89969 -9.89917 -9.89852 -9.89840 -9.89750 -9.89716 -9.89120 -6.47202 -4.68868 -4.68796 -4.68763 -0.95236 -0.88758 -0.85587 -0.83339 -0.77384 -0.76813 -0.72519 -0.71528 -0.68394 -0.67295 -0.66823 -0.64628 -0.62959 -0.62627 -0.59464 -0.56233 -0.54528 -0.53966 -0.52745 -0.51538 -0.49558 -0.48647 -0.46574 -0.45703 -0.44682 -0.44449 -0.42828 -0.41844 -0.40752 -0.40502 -0.40186 -0.39552 -0.39010 -0.38377 -0.37565 -0.37306 -0.36652 -0.36344 -0.36082 -0.34997 -0.33894 -0.33424 -0.33159 -0.32962 -0.32451 -0.31759 -0.29873 -0.29689 -0.29625 -0.28626 -0.28277 -0.25338 -0.25165 -0.24837 -0.23373 -0.22160 -0.22026 -0.21305 -0.20864 -0.16629 -0.07269 -0.03194 -0.03122 -0.02932 -0.01160 0.00840 0.02788 0.04095 0.05054 0.07175 0.08486 0.09076 0.09233 0.09371 0.10052 0.10268 0.10997 0.11087 0.11638 0.11748 0.12702 0.12894 0.13678 0.13760 0.14122 0.14450 0.15175 0.15526 0.15948 0.16996 0.17799 0.18137 0.18958 0.19267 0.19857 0.20413 0.20980 0.21295 0.22418 0.22703 0.23227 0.23730 0.24240 0.26022 0.26210 0.26925 0.27140 0.27485 0.27991 0.28839 0.29153 0.29730 0.30123 0.30419 0.30507 0.30932 0.31362 0.32104 0.32332 0.33678 0.34024 0.34278 0.34847 0.35015 0.35466 0.36299 0.36469 0.36967 0.37554 0.37825 0.38340 0.38598 0.39152 0.39548 0.40064 0.40518 0.41165 0.41469 0.42101 0.42272 0.42423 0.42842 0.44158 0.44220 0.44438 0.45338 0.47275 0.47518 0.47947 0.48212 0.49640 0.50200 0.51267 0.53057 0.53501 0.54012 0.54737 0.56925 0.58061 0.59258 0.59529 0.61673 0.62809 0.63729 0.64435 0.65251 0.66114 0.66922 0.68706 0.69508 0.71496 0.73270 0.75066 0.75799 0.77323 0.78532 0.79391 0.79954 0.84451 0.85063 0.88353 0.88732 0.90383 0.90991 0.92256 0.92499 0.93057 0.93782 0.94240 0.95001 0.96084 0.97277 0.99149 0.99664 1.00769 1.03552 1.04423 1.04763 1.05937 1.06268 1.06734 1.08938 1.09714 1.10367 1.11101 1.12163 1.14317 1.14803 1.15746 1.17501 1.20157 1.22823 1.27074 1.28577 1.29141 1.30585 1.34313 1.37034 1.39476 1.39514 1.46195 1.46789 1.49115 1.52632 1.63691 1.68561 4.64388 4.74015 4.82038 6.27468 22.27394 22.40985 22.46115 22.51670 22.54718 22.55381 22.55815 22.56109 22.58489 22.61784 22.62804 22.63636 22.68695 22.72395 22.75883 22.77318 22.79017 22.81435 31.45786 31.52926 41.50463 41.51775 166.64347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.300268 -0.463505 -0.590915 -0.691580 -0.598568 -0.358271 -0.333120 -0.318430 0.473732 -0.624696 -0.363656 -0.382160 0.548601 -0.427810 -0.440388 -0.335902 -0.330895 0.498153 -0.395768 -0.410956 -0.237723 -0.239254 -0.249455 0.224400 0.232262 0.228258 0.204663 0.333175 0.240178 0.223176 0.234752 0.243868 0.266287 0.241012 0.305103 0.220645 0.226472 0.217622 0.211527 0.221896 0.223774 0.222657 0.223518 0.227054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P O O N N C C C C C C C C C C C C C C C C C C 1.300268 -0.463505 -0.590915 -0.358405 -0.598568 0.098391 0.099800 0.144924 0.473732 0.120211 -0.122644 -0.077057 0.548601 -0.207165 -0.213916 -0.118280 -0.119368 0.498153 -0.173872 -0.187182 -0.015066 -0.015736 -0.022400 0.00000 -2.07179204e+00 1.11558010e+00 -6.80265667e-01 5.54268042e+02 -3.84625072e+00 2.14172022e+02 6.64396346e+00 4.12930977e+00 1.27034468e+02 -6.9040 -0.0008 0.0002 0.0014 2.7119 10.3775 18.3609 22.9224 30.3227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2364 22.7877 30.2022 38.3077 45.8513 67.6659 86.6138 114.2366 134.2041 150.0817 155.1513 181.0782 209.2392 241.0630 259.7706 271.3928 277.4003 290.6416 308.1035 328.6378 345.8182 382.4954 386.4376 404.3171 409.6684 412.6054 448.3867 466.1698 481.4138 493.7826 508.1407 543.5760 557.4681 586.7990 613.0396 616.0878 637.8539 676.6820 694.8043 736.0655 751.6985 768.9012 815.6338 817.7383 824.9192 838.7102 846.0524 860.5006 869.4582 883.9871 886.2759 909.0967 921.0406 946.9564 947.3686 972.9426 975.0952 984.4683 986.6247 994.7422 1003.3431 1024.1433 1025.7666 1037.5176 1065.2194 1082.5419 1110.4006 1111.3557 1112.5582 1133.3494 1171.2138 1186.5234 1190.0964 1191.6837 1200.8022 1206.8104 1216.7356 1247.8780 1262.7345 1281.5232 1296.9951 1307.3640 1327.9393 1338.6878 1339.8215 1343.0494 1350.5848 1374.2114 1387.3530 1405.5724 1432.8454 1439.4185 1440.6244 1441.4083 1466.0538 1478.9634 1481.9398 1483.4577 1492.1284 1511.7000 1561.0544 1580.2619 1604.4518 1622.6908 1645.2135 2940.6512 2976.8279 2989.5321 2999.4751 3046.6137 3062.7574 3068.4168 3084.4966 3093.5676 3095.0213 3114.8982 3116.5876 3121.3082 3123.3868 3133.4676 3136.5348 3146.8456 3163.2842 3168.0228 3174.8986 3511.9145 4.4556 4.7466 3.5572 4.6015 5.0604 4.2589 3.9295 2.8528 5.3173 4.1457 4.4189 3.3890 6.6690 2.4752 1.4769 2.7431 2.7312 4.1794 3.6017 5.8156 2.7448 4.5111 3.8153 2.8276 3.3841 3.2414 4.7314 1.7926 4.2967 3.0001 4.7049 2.5349 2.5463 5.0447 7.2227 6.6375 7.0275 6.0491 1.7203 2.7462 3.5488 1.9818 1.7757 2.9146 3.0592 1.4367 1.3281 3.6873 4.2279 1.7219 1.7269 2.3266 1.6481 2.4333 1.4112 1.2490 1.3688 1.3169 6.0400 1.2783 3.0369 5.5666 2.2315 3.5800 4.5933 1.6309 2.0663 1.4939 2.0723 1.5603 1.0635 1.9074 1.1394 1.1249 1.7779 1.2362 1.3920 1.3317 1.1621 2.7137 3.0240 1.4761 1.1869 1.3806 1.3082 1.3064 1.3319 4.4574 5.3258 1.3630 2.0634 1.4636 1.1208 2.1142 1.0810 1.0525 1.0810 2.2593 1.0607 2.5335 6.4666 5.5950 5.7129 5.9708 5.4287 1.0686 1.0357 1.0658 1.0614 1.0942 1.1024 1.1010 1.0914 1.1017 1.0858 1.0865 1.0979 1.0901 1.0857 1.0884 1.0912 1.0956 1.1014 1.0945 1.0933 1.0757 0.0008 0.0015 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