Gaussian 09 GINC-KIMIK2063 CBGUSER 000146855 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,12,13,15,11,14,8,9,5,4,7,3,6,10,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,14.3,15.3/rA:40ONCCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s2;s1s6;s7;s8;s9;s10;s11s14;s12;s13;s3;s4;s4;s5;s5;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30689.inp" -scrdir="/scratch/" chk=000146855.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 000146855 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 16 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 10 40 3 8 9 4 5 18 6 19 20 7 21 22 7 10 11 12 23 24 13 25 26 14 15 27 16 28 29 17 30 31 15 32 33 34 35 36 37 38 39 1.3573 0.9713 1.4542 1.465 1.4651 1.5419 1.5419 1.0995 1.4977 1.0961 1.0941 1.4976 1.0946 1.0962 1.4004 1.3844 1.3845 1.5266 1.0956 1.097 1.5267 1.0936 1.0972 1.3966 1.3967 1.0847 1.521 1.0965 1.0932 1.5208 1.0929 1.0937 1.4041 1.0872 1.0867 1.0948 1.0948 1.0947 1.0947 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 8 2 2 2 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 7 5 5 6 2 2 2 12 12 23 2 2 2 13 13 25 1 1 6 7 7 15 8 8 8 16 16 28 9 9 9 17 17 30 10 10 15 11 11 14 12 12 12 34 34 35 13 13 13 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 40 8 9 9 4 5 18 5 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 10 10 6 11 11 12 23 24 23 24 24 13 25 26 25 26 26 6 14 14 15 27 27 16 28 29 28 29 29 17 30 31 30 31 31 15 32 32 14 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.7025 110.7331 110.7235 110.1674 112.3657 112.3543 112.3148 106.3093 108.5421 104.4679 100.8773 112.6573 111.5846 109.1165 111.9799 110.3094 100.8793 112.0924 112.5557 111.7308 109.1761 110.0971 110.8766 128.0208 121.0632 110.8753 128.0216 121.0638 110.3102 113.7841 109.4692 111.2468 106.0488 105.576 110.3102 113.2033 109.9511 111.7405 109.2076 102.0914 121.3627 120.3778 118.2593 118.2556 121.2026 120.5417 111.3557 110.5378 112.5932 109.3247 104.9835 107.8278 111.3535 113.1003 112.309 105.3476 106.4436 107.8227 120.6797 120.0856 119.2336 120.6728 119.7399 119.5862 111.0636 110.9902 110.3293 108.2977 108.064 107.9841 110.9808 111.0206 110.3931 108.3082 108.0026 108.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 19 19 20 20 3 3 21 21 22 22 4 4 10 10 4 4 7 7 5 5 6 6 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 6 6 7 7 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 32 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 10 10 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 6 14 4 5 18 4 5 18 12 23 24 12 23 24 13 25 26 13 25 26 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 7 10 7 10 7 10 6 11 6 11 6 11 5 11 5 11 1 14 1 14 15 27 15 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 15 32 15 32 14 33 14 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 33 11 33 2.5194 -177.3451 -179.8378 -59.9996 57.4386 57.6588 177.497 -65.0648 178.5874 -55.5821 62.2599 -58.5858 67.2447 -174.9133 58.5926 -175.3657 -61.9083 -64.2398 61.8019 175.2593 153.7961 37.5911 -87.1329 30.5039 -85.7011 149.5748 -81.3787 162.4163 37.6922 -153.805 87.1884 -37.5722 -30.5056 -149.5122 85.7271 84.1827 -34.8239 -159.5846 -19.012 163.2807 99.7887 -77.9186 -137.7971 44.4956 19.0134 -163.2751 138.2809 -44.0076 -99.6974 78.0141 -0.0013 -177.8967 177.8903 -0.0051 -1.7673 178.1 -179.2664 0.601 -178.0994 1.7812 -0.5958 179.2847 -179.1237 -57.3935 63.2708 53.6263 175.3565 -63.9792 -60.6811 61.0491 -178.2866 -179.1318 -60.7259 61.5971 54.0073 172.4132 -65.2638 -58.1859 60.2201 -177.457 179.2751 -0.3462 -0.5936 179.7851 0.5983 -179.786 -179.2831 0.3326 -60.1641 60.374 -179.9687 177.4039 -62.0579 57.5994 61.9547 -177.5071 -57.8499 -60.1636 60.3526 -179.8797 176.8703 -62.6136 57.1542 62.544 -176.9398 -57.1721 -0.0049 -179.6211 179.6196 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 9997 LenP2D= 32306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.78D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00411 0.00435 0.00474 0.00490 0.00831 0.00858 0.01096 0.01124 0.01405 0.01668 0.02072 0.02096 0.02105 0.02111 0.02215 0.02225 0.02232 0.02594 0.03189 0.03706 0.03719 0.03753 0.03764 0.04201 0.04832 0.04907 0.04926 0.05153 0.05425 0.05490 0.05532 0.05573 0.05577 0.05606 0.05739 0.06034 0.06267 0.07822 0.08004 0.08088 0.08199 0.08344 0.09382 0.09708 0.10216 0.12021 0.12108 0.12982 0.13359 0.14375 0.15609 0.15900 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16028 0.16448 0.19540 0.20971 0.21808 0.22071 0.22380 0.22518 0.23189 0.23438 0.24457 0.25013 0.25532 0.26589 0.27463 0.28274 0.29427 0.30247 0.30361 0.31078 0.31409 0.32611 0.33674 0.33851 0.34073 0.34102 0.34108 0.34143 0.34208 0.34232 0.34258 0.34264 0.34271 0.34278 0.34287 0.34325 0.34358 0.34399 0.34474 0.34599 0.35069 0.35191 0.35278 0.35496 0.36517 0.39467 0.40475 0.42854 0.43543 0.44618 0.45884 0.47408 0.48057 0.50451 0.53210 RFO step: Lambda=-4.43694833D-07. 1 2 3 0.00152199 0.00000177 0.00000000 0.00000159 0.00000016 0.00000016 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 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 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 2.66620 1.87014 2.80849 2.81379 2.81361 2.95871 2.95609 2.11863 2.87359 2.09786 2.09404 2.87482 2.08664 2.09684 2.67638 2.66472 2.66151 2.91634 2.11937 2.08842 2.94172 2.08985 2.08999 2.67437 2.68123 2.06989 2.91848 2.09248 2.09247 2.91766 2.09386 2.09356 2.66853 2.06773 2.07073 2.09138 2.09058 2.08799 2.09133 2.09170 2.08829 1.92436 1.95711 1.98425 1.98898 1.97246 1.97776 1.94982 1.81635 1.87145 1.86663 1.79471 1.90214 1.95426 1.93883 1.98681 1.88549 1.80581 1.97628 1.90011 1.96596 1.93095 1.88384 1.93450 2.25588 2.09260 1.91291 2.25890 2.11117 1.98908 1.95866 1.87435 1.90043 1.88011 1.85458 2.04748 1.88513 1.88429 1.89698 1.89510 1.84460 2.14304 2.04743 2.09271 2.06910 2.11151 2.10256 1.94676 1.89493 1.92887 1.92188 1.90214 1.86766 1.94311 1.91930 1.91868 1.91102 1.91033 1.85952 2.08708 2.07654 2.11956 2.11366 2.09192 2.07760 1.94120 1.93972 1.94020 1.87946 1.87970 1.88078 1.93922 1.93938 1.94659 1.87631 1.87977 1.87951 0.00565 -3.13791 -3.06455 -1.00369 1.10624 0.93074 2.99160 -1.18166 3.02534 -1.08750 0.94438 -0.97235 1.19800 -3.05331 1.16179 -2.97170 -0.98469 -1.11031 1.03939 3.02639 2.65239 0.59393 -1.49098 0.49948 -1.55899 2.63929 -1.47453 2.75019 0.66528 -2.65531 1.49428 -0.60112 -0.50586 -2.63945 1.54833 1.47161 -0.66198 -2.75739 -0.31711 2.84703 1.71531 -1.40373 -2.43489 0.72926 0.32554 -2.83753 2.46600 -0.69707 -1.70699 1.41312 -0.00465 -3.12689 3.11680 -0.00544 -0.01548 3.12813 -3.13276 0.01085 -3.12049 0.02658 -0.00249 -3.13861 -2.96373 -0.84295 1.20047 1.11819 -3.04421 -1.00079 -0.88604 1.23474 -3.00502 -3.13236 -1.01115 1.03090 1.00718 3.12839 -1.11275 -0.99142 1.12980 -3.11134 3.13521 -0.00708 -0.00828 3.13261 0.00508 -3.13422 3.14123 0.00194 -1.02189 1.07196 -3.11638 -3.12697 -1.03312 1.06173 1.11254 -3.07679 -0.98194 -1.04579 1.04254 3.13985 3.11137 -1.08349 1.01383 1.07899 -3.11586 -1.01855 0.00028 3.13959 -3.14060 -0.00129 -0.00017 0.00000 0.00010 0.00003 0.00016 0.00005 0.00004 0.00007 0.00007 0.00001 0.00001 0.00007 0.00001 0.00000 -0.00004 0.00005 0.00004 -0.00004 0.00002 0.00004 -0.00009 0.00007 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00006 0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00005 0.00002 -0.00006 0.00017 -0.00009 0.00005 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00006 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00006 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 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-0.00056 -0.00061 -0.00083 -0.00020 -0.00007 -0.00030 -0.00013 -0.00001 -0.00024 0.00009 0.00021 -0.00002 0.00016 0.00024 0.00014 0.00020 0.00028 0.00018 0.00031 0.00039 0.00029 0.00002 -0.00001 0.00014 0.00010 -0.00011 -0.00015 -0.00020 -0.00016 -0.00031 -0.00028 -0.00030 -0.00027 0.00011 0.00008 0.00014 0.00011 0.00019 0.00001 0.00016 -0.00003 -0.00016 -0.00014 -0.00012 -0.00011 0.00006 -0.00015 0.00006 0.00035 0.00014 0.00035 -0.00007 -0.00028 -0.00007 0.00094 0.00072 0.00116 0.00100 0.00078 0.00122 0.00119 0.00097 0.00141 -0.00021 -0.00024 -0.00004 -0.00007 0.00005 0.00009 0.00004 0.00008 0.00372 0.00375 0.00379 0.00399 0.00402 0.00407 0.00384 0.00388 0.00392 0.00055 0.00064 0.00059 0.00025 0.00033 0.00028 0.00050 0.00058 0.00053 0.00003 -0.00001 0.00006 0.00002 -0.00033 -0.00005 0.00006 0.00003 0.00028 0.00004 0.00015 0.00012 0.00031 -0.00004 0.00001 0.00029 0.00000 -0.00003 0.00005 0.00007 0.00000 -0.00001 -0.00005 0.00015 -0.00030 0.00014 0.00005 0.00003 0.00009 0.00005 0.00004 0.00002 0.00002 0.00020 0.00006 0.00003 -0.00001 0.00003 0.00001 0.00009 -0.00001 0.00009 0.00002 0.00003 0.00015 0.00007 0.00013 0.00068 -0.00043 0.00023 -0.00009 0.00011 0.00004 0.00008 -0.00040 0.00003 0.00012 0.00009 -0.00015 -0.00015 0.00007 -0.00001 -0.00014 0.00016 -0.00006 -0.00003 0.00009 -0.00004 -0.00003 0.00008 0.00003 -0.00003 0.00000 -0.00034 -0.00012 -0.00001 0.00016 0.00013 0.00024 0.00025 -0.00026 0.00013 -0.00016 0.00015 -0.00016 0.00008 0.00004 -0.00012 -0.00004 0.00007 -0.00003 -0.00019 -0.00018 0.00022 0.00000 0.00005 0.00011 -0.00012 0.00045 0.00015 -0.00038 -0.00016 0.00006 0.00009 0.00010 -0.00019 0.00000 0.00002 -0.00002 -0.00010 0.00019 -0.00019 0.00002 0.00004 0.00005 0.00024 0.00000 -0.00030 0.00003 -0.00003 0.00006 -0.00201 -0.00180 0.00150 0.00165 0.00115 0.00136 0.00152 0.00101 -0.00046 -0.00061 -0.00040 0.00024 0.00008 0.00029 0.00000 -0.00024 -0.00049 -0.00042 -0.00066 -0.00091 0.00004 0.00015 -0.00007 -0.00002 0.00009 -0.00013 0.00039 0.00050 0.00028 -0.00018 -0.00002 -0.00016 0.00008 0.00024 0.00011 0.00002 0.00018 0.00005 -0.00005 -0.00007 0.00004 0.00002 -0.00010 -0.00012 -0.00013 -0.00012 -0.00034 -0.00033 -0.00028 -0.00028 0.00010 0.00010 0.00012 0.00011 0.00021 0.00000 0.00019 -0.00002 -0.00013 -0.00016 -0.00012 -0.00015 -0.00027 -0.00051 -0.00035 0.00002 -0.00022 -0.00006 -0.00041 -0.00064 -0.00049 0.00095 0.00069 0.00113 0.00124 0.00098 0.00142 0.00143 0.00117 0.00161 -0.00026 -0.00028 -0.00006 -0.00008 0.00004 0.00008 0.00007 0.00011 0.00389 0.00398 0.00404 0.00424 0.00433 0.00439 0.00408 0.00416 0.00423 0.00050 0.00069 0.00058 0.00026 0.00046 0.00034 0.00050 0.00069 0.00058 0.00005 0.00001 0.00006 0.00002 2.66587 1.87009 2.80855 2.81382 2.81389 2.95875 2.95624 2.11875 2.87390 2.09782 2.09405 2.87511 2.08664 2.09681 2.67642 2.66478 2.66151 2.91633 2.11932 2.08857 2.94142 2.08999 2.09004 2.67440 2.68132 2.06993 2.91852 2.09251 2.09249 2.91786 2.09392 2.09359 2.66852 2.06777 2.07074 2.09147 2.09057 2.08808 2.09135 2.09173 2.08844 1.92443 1.95724 1.98492 1.98855 1.97269 1.97767 1.94994 1.81639 1.87153 1.86623 1.79473 1.90226 1.95435 1.93868 1.98667 1.88556 1.80580 1.97614 1.90027 1.96590 1.93091 1.88394 1.93445 2.25585 2.09267 1.91294 2.25887 2.11117 1.98874 1.95854 1.87433 1.90059 1.88024 1.85481 2.04773 1.88487 1.88441 1.89683 1.89525 1.84445 2.14313 2.04747 2.09259 2.06906 2.11158 2.10253 1.94657 1.89475 1.92909 1.92188 1.90218 1.86778 1.94299 1.91975 1.91883 1.91064 1.91017 1.85959 2.08716 2.07665 2.11938 2.11366 2.09194 2.07758 1.94110 1.93990 1.94001 1.87948 1.87974 1.88083 1.93947 1.93938 1.94629 1.87634 1.87974 1.87958 0.00364 -3.13971 -3.06305 -1.00203 1.10739 0.93210 2.99312 -1.18064 3.02488 -1.08811 0.94398 -0.97211 1.19808 -3.05301 1.16179 -2.97194 -0.98518 -1.11074 1.03873 3.02548 2.65243 0.59408 -1.49106 0.49946 -1.55889 2.63916 -1.47414 2.75069 0.66556 -2.65549 1.49426 -0.60128 -0.50577 -2.63920 1.54844 1.47163 -0.66180 -2.75734 -0.31716 2.84697 1.71535 -1.40371 -2.43498 0.72914 0.32541 -2.83765 2.46566 -0.69740 -1.70727 1.41285 -0.00455 -3.12680 3.11692 -0.00533 -0.01527 3.12813 -3.13257 0.01083 -3.12061 0.02642 -0.00261 -3.13876 -2.96400 -0.84345 1.20012 1.11821 -3.04443 -1.00085 -0.88645 1.23410 -3.00551 -3.13142 -1.01046 1.03203 1.00841 3.12937 -1.11133 -0.98999 1.13097 -3.10973 3.13495 -0.00735 -0.00835 3.13253 0.00512 -3.13413 3.14130 0.00205 -1.01800 1.07594 -3.11233 -3.12273 -1.02879 1.06612 1.11662 -3.07263 -0.97772 -1.04530 1.04323 3.14043 3.11163 -1.08303 1.01417 1.07949 -3.11517 -1.01797 0.00033 3.13960 -3.14054 -0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000031 0.008365 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.703859e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 10 40 3 8 9 4 5 18 6 19 20 7 21 22 7 10 11 12 23 24 13 25 26 14 15 27 16 28 29 17 30 31 15 32 33 34 35 36 37 38 39 1.4109 0.9896 1.4862 1.489 1.4889 1.5657 1.5643 1.1211 1.5206 1.1101 1.1081 1.5213 1.1042 1.1096 1.4163 1.4101 1.4084 1.5433 1.1215 1.1051 1.5567 1.1059 1.106 1.4152 1.4188 1.0953 1.5444 1.1073 1.1073 1.544 1.108 1.1079 1.4121 1.0942 1.0958 1.1067 1.1063 1.1049 1.1067 1.1069 1.1051 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001 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 10 3 3 8 2 2 2 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 7 5 5 6 2 2 2 12 12 23 2 2 2 13 13 25 1 1 6 7 7 15 8 8 8 16 16 28 9 9 9 17 17 30 10 10 15 11 11 14 12 12 12 34 34 35 13 13 13 37 37 38 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 40 8 9 9 4 5 18 5 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 10 10 6 11 11 12 23 24 23 24 24 13 25 26 25 26 26 6 14 14 15 27 27 16 28 29 28 29 29 17 30 31 30 31 31 15 32 32 14 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.2576 112.1341 113.689 113.9599 113.0134 113.317 111.7167 104.0694 107.2263 106.9502 102.8292 108.9848 111.971 111.087 113.8359 108.0309 103.4653 113.2325 108.8683 112.6412 110.6351 107.9362 110.8386 129.2524 119.8969 109.6019 129.4256 120.9614 113.9659 112.2232 107.3922 108.8864 107.7223 106.2595 117.3121 108.0099 107.9618 108.6892 108.581 105.6881 122.7873 117.3091 119.9036 118.5509 120.9805 120.4679 111.5409 108.5717 110.5164 110.1155 108.9843 107.0093 111.3319 109.9677 109.9324 109.4932 109.4537 106.5428 119.5806 118.9773 121.4421 121.1038 119.8583 119.0377 111.2227 111.1376 111.1651 107.6849 107.6989 107.7607 111.1094 111.1181 111.5312 107.5047 107.7028 107.6881 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 19 19 20 20 3 3 21 21 22 22 4 4 10 10 4 4 7 7 5 5 6 6 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 6 6 7 7 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 10 10 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 6 14 4 5 18 4 5 18 12 23 24 12 23 24 13 25 26 13 25 26 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 7 10 7 10 7 10 6 11 6 11 6 11 5 11 5 11 1 14 1 14 15 27 15 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 15 32 15 32 14 33 14 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 33 11 0.3237 -179.789 -175.5857 -57.507 63.383 53.3274 171.4061 -67.704 173.3393 -62.3091 54.1091 -55.7113 68.6402 -174.9415 66.5655 -170.2657 -56.4187 -63.6161 59.5527 173.3996 151.971 34.0296 -85.4271 28.6182 -89.3233 151.2201 -84.4842 157.5743 38.1177 -152.1381 85.616 -34.4417 -28.9834 -151.2293 88.713 84.3171 -37.9288 -157.9866 -18.1693 163.1228 98.2801 -80.4278 -139.5088 41.7834 18.6519 -162.5787 141.2914 -39.9392 -97.8034 80.966 -0.2662 -179.1577 178.5797 -0.3119 -0.887 179.2285 -179.494 0.6215 -178.7906 1.5227 -0.1425 -179.8292 -169.8094 -48.2974 68.7821 64.0675 -174.4206 -57.3411 -50.7666 70.7454 -172.1751 -179.4713 -57.9348 59.0661 57.7069 179.2434 -63.7557 -56.8039 64.7326 -178.2666 179.6346 -0.4054 -0.4747 179.4853 0.2908 -179.5774 179.9791 0.1109 -58.5501 61.4187 -178.5552 -179.1623 -59.1935 60.8326 63.7439 -176.2873 -56.2612 -59.9194 59.7331 179.9004 178.2682 -62.0793 58.0881 61.8217 -178.5258 -58.3585 0.0158 179.8851 -179.9432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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0.55362 0.82619 0.87238 0.90919 -0.02853 0.03171 0.12548 1.17419 0.81407 0.71988 0.66139 0.87306 0.91077 0.92499 0.12521 0.20369 0.24132 1.17420 0.81406 0.72146 0.65953 0.87492 0.89552 0.93719 0.13659 0.14457 0.28288 1.17423 0.81379 0.74375 0.38267 0.90329 0.91652 0.82998 -0.04485 0.02468 0.21640 1.17435 0.81375 0.75651 0.37336 0.91930 0.90968 0.78247 -0.09899 -0.15331 0.16396 1.17426 0.81414 0.73278 0.62108 0.86931 0.89157 0.90286 0.04744 0.13088 0.16722 1.17425 0.81414 0.73142 0.64048 0.94042 0.82827 0.89681 0.16580 0.08438 0.13758 1.17432 0.81385 0.77146 0.29340 0.98208 0.78297 0.82334 0.01577 0.04588 0.17526 1.17428 0.81404 0.74536 0.54463 0.92160 0.93134 0.80627 0.06576 0.23125 0.25276 1.17423 0.81422 0.72503 0.59926 0.87308 0.90548 0.90663 0.08275 0.15738 0.17414 1.17420 0.81427 0.72460 0.58108 0.91846 0.88184 0.89512 0.20736 0.09278 0.12070 1.17430 0.81410 0.74792 0.52808 0.92801 0.91097 0.81024 0.16466 0.06740 0.24199 1.17439 0.81411 0.75609 0.50096 0.93584 0.90894 0.77313 0.08016 0.02441 0.23255 1.17421 0.81433 0.72488 0.67528 0.90731 0.90435 0.91301 0.19675 0.18882 0.20078 1.17421 0.81431 0.72330 0.68252 0.91584 0.88517 0.92352 0.21144 0.14849 0.22447 0.52436 0.25062 0.51267 0.22037 0.51999 0.26167 0.51828 0.25289 0.51266 0.23820 0.52277 0.29809 0.52293 0.24956 0.52152 0.24915 0.52386 0.24475 0.52171 0.23011 0.51640 0.25686 0.52314 0.27037 0.52273 0.25191 0.52163 0.25109 0.51574 0.23756 0.52064 0.25095 0.51553 0.27636 0.51600 0.27357 0.51585 0.26224 0.51603 0.27368 0.51592 0.27765 0.51581 0.26431 0.49331 0.14414 2.8494 0.1995 0.5257 2.9044 -108.8702 -100.3444 -106.9134 4.9690 -0.0585 -2.8272 -3.4942 5.0316 -1.5374 4.9690 -0.0585 -2.8272 -39.1752 -12.8626 -7.4147 -19.8681 -28.2444 6.5343 -12.6121 2.3415 -4.1980 4.5312 -5442.2574 -1639.5909 -333.7097 143.7742 -104.8861 19.0877 -27.3394 5.8425 0.2370 -1269.9343 -1016.4866 -325.6632 -4.3792 -23.7169 -1.7765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,17,12,13,15,11,14,8,9,5,4,7,3,6,10,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,14.3,15.3/rA:40ONCCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s2;s1s6;s7;s8;s9;s10;s11s14;s12;s13;s3;s4;s4;s5;s5;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.680865 0.000000 4.556152 1.486187 0.000000 3.136368 2.545486 1.565683 0.000000 4.872709 2.548766 1.564298 2.467626 0.000000 2.476639 3.717807 2.412680 1.520641 2.401207 0.000000 3.757883 3.729050 2.422731 2.418770 1.521288 1.416277 0.000000 6.983449 1.488991 2.468480 3.874839 2.991124 4.812096 4.444695 0.000000 5.888534 1.488898 2.490709 2.976532 3.886536 4.433110 4.828980 2.496900 0.000000 1.410890 5.069217 3.785979 2.648447 3.737016 1.410109 2.446451 6.213781 5.617249 0.000000 4.253660 5.077877 3.792699 3.755366 2.649407 2.458016 1.408410 5.628062 6.229765 2.843749 0.000000 8.211910 2.542739 3.860104 5.080813 4.378926 6.148764 5.839698 1.543259 3.013155 7.536094 7.015264 0.000000 6.369767 2.601356 3.179557 3.731978 4.666209 5.096684 5.527597 3.158459 1.556694 6.186981 6.880097 3.732770 0.000000 2.413626 6.137095 4.784030 3.905578 4.326743 2.445615 2.821615 7.118190 6.864342 1.415216 2.465215 8.490982 7.424115 0.000000 3.711371 6.130429 4.775868 4.322408 3.896331 2.815330 2.430409 6.862025 7.112346 2.443359 1.418845 8.256767 7.711875 1.412125 0.000000 9.489384 3.890280 5.003931 6.375651 5.206197 7.273052 6.725764 2.552843 4.499580 8.681950 7.735169 1.544395 4.994959 9.498291 9.073607 0.000000 7.012389 3.933431 4.559504 4.762617 6.094711 6.189488 6.833375 4.556807 2.560413 7.110331 8.199652 4.806425 1.543957 8.434487 8.903273 6.073149 0.000000 4.797574 2.167656 1.121129 2.178983 2.174063 2.834893 2.840158 2.785962 2.848221 4.068194 4.068033 4.253971 2.949732 5.005591 4.995255 5.268542 4.373939 0.000000 3.442129 2.623425 2.194234 1.110140 2.947800 2.181623 3.015780 4.049954 2.943314 3.130172 4.300254 5.003699 4.049472 4.381563 4.839405 6.380357 4.919069 3.070715 0.000000 3.021939 3.043562 2.231035 1.108118 3.415266 2.214090 3.306384 4.387538 2.972061 2.958482 4.564125 5.540064 3.358927 4.314184 4.951518 6.893183 4.156587 2.412031 1.794960 0.000000 5.740061 3.062502 2.242543 3.421144 1.104201 3.286994 2.197019 2.991810 4.436489 4.541219 2.931243 4.408355 4.994116 4.945418 4.288480 4.941970 6.506342 2.424178 4.003040 4.239175 0.000000 5.363764 2.628430 2.191096 2.940167 1.109601 2.989078 2.176075 3.001972 4.038172 4.269382 3.128114 4.118433 5.100167 4.832968 4.366918 4.920579 6.473138 3.066408 3.013124 3.993601 1.790282 0.000000 7.276233 2.176717 2.785870 4.264503 3.405844 5.149504 4.776163 1.121523 2.870447 6.514691 5.905505 2.181732 2.944798 7.391486 7.123087 2.823789 4.391549 2.634893 4.673676 4.595397 3.157169 3.718802 0.000000 7.064933 2.102898 2.639347 4.086267 2.522352 4.712423 4.043625 1.105143 3.420192 6.116036 5.055937 2.154373 4.169635 6.838365 6.383932 2.691709 5.611425 3.057880 4.273325 4.803780 2.326892 2.376843 1.781352 0.000000 6.812058 2.111399 3.416814 3.927821 4.642392 5.375338 5.701623 2.727426 1.105899 6.565807 7.088114 2.625600 2.179356 7.807347 8.021462 4.132903 2.769521 3.861255 3.669714 3.988737 5.153888 4.579346 3.240644 3.689798 0.000000 5.142051 2.110834 2.695513 2.543833 4.105151 4.062019 4.747156 3.424893 1.105977 5.076371 6.148615 3.980304 2.178000 6.409380 6.850465 5.501044 2.760623 3.178647 2.304768 2.387375 4.860086 4.242027 3.870617 4.201930 1.762853 0.000000 5.348812 5.494729 4.331349 4.602119 2.947961 3.454327 2.184390 5.778044 6.781382 3.939073 1.095337 7.119978 7.430332 3.456357 2.188362 7.632341 8.834739 4.572106 5.117769 5.461831 2.882066 3.299072 6.028592 5.037448 7.575092 6.842266 0.000000 8.133693 2.703057 4.073566 5.079442 4.491292 6.143111 5.883840 2.167083 3.186652 7.492528 7.053761 1.107294 4.262058 8.454094 8.254972 2.188038 5.217166 4.713353 4.769563 5.636321 4.712344 3.987198 3.089932 2.542531 2.632392 3.941998 7.189968 0.000000 8.471695 2.887471 4.273203 5.369102 5.095313 6.602087 6.484978 2.192153 2.788559 7.948696 7.742073 1.107287 3.234620 9.014154 8.914881 2.173444 4.054189 4.535357 5.294685 5.622381 5.183915 4.957758 2.505576 3.080486 2.191035 3.795964 7.943448 1.780313 0.000000 5.704135 2.868275 2.889223 3.325189 4.372250 4.525430 5.016278 3.534104 2.197512 5.519590 6.305059 4.454081 1.108025 6.713889 7.039986 5.645070 2.180196 2.360345 3.913300 2.800366 4.675186 5.018034 3.176109 4.386822 3.099239 2.546396 6.906904 5.014539 4.135262 0.000000 7.258452 2.875727 3.585120 4.485527 4.894593 5.748095 5.943314 2.869162 2.196938 6.928791 7.240965 3.296557 1.107865 8.075162 8.200812 4.319990 2.179567 3.237878 4.852900 4.259879 4.995333 5.317947 2.376525 3.907357 2.540784 3.097708 7.650374 4.062615 2.726989 1.775986 0.000000 2.609518 7.146710 5.805650 4.806299 5.418223 3.429881 3.915710 8.177776 7.777818 2.168066 3.462874 9.541152 8.292361 1.094197 2.191659 10.577960 9.202531 5.988050 5.225854 5.075197 6.030233 5.904469 8.437280 7.925591 8.724651 7.239166 4.369006 9.485166 10.031028 7.545205 8.996020 0.000000 4.579421 7.153823 5.809011 5.417248 4.815791 3.911049 3.426582 7.796223 8.182342 3.431369 2.182188 9.186973 8.764474 2.167254 1.095783 9.911058 9.974670 5.987248 5.914735 6.034792 5.069870 5.232807 8.033417 7.236588 9.082186 7.942104 2.519793 9.186570 9.891270 8.072574 9.213874 2.514895 0.000000 9.754449 4.246011 5.202973 6.666023 5.454986 7.529763 6.955415 2.808547 4.793777 8.932158 7.931018 2.201684 4.956102 9.723477 9.273222 1.106713 6.057057 5.232051 6.839379 7.089838 5.026221 5.376272 2.622778 3.009019 4.567079 5.865659 7.797813 3.114481 2.553233 5.513881 4.103674 10.801842 10.091165 0.000000 9.511479 4.158132 5.091357 6.480253 4.955611 7.184744 6.459166 2.829840 5.057018 8.583026 7.324967 2.200287 5.705914 9.265731 8.703842 1.106289 6.904363 5.443555 6.476897 7.144100 4.607058 4.548659 3.233345 2.512516 4.799059 5.982466 7.095485 2.539397 3.102202 6.237865 5.114542 10.355579 9.466188 1.786773 0.000000 10.372022 4.725065 5.958429 7.248335 6.217615 8.221233 7.729950 3.518438 5.135065 9.622881 8.756790 2.199597 5.638594 10.479124 10.085763 1.104915 6.519667 6.266650 7.146604 7.733632 6.013176 5.846166 3.820367 3.728638 4.558602 6.107022 8.658465 2.549542 2.503180 6.413522 4.955216 11.551811 10.930250 1.785824 1.786184 0.000000 7.823888 4.233168 5.145767 5.431642 6.621390 6.916122 7.494319 4.706084 2.821689 7.900682 8.886569 4.592022 2.199843 9.236281 9.662206 5.819571 1.106686 5.109975 5.411046 4.958102 7.031328 6.844121 4.657103 5.797067 2.574696 3.116865 9.473763 4.919410 3.688412 3.107938 2.545895 10.033173 10.741534 5.888883 6.730859 6.087771 0.000000 6.399151 4.227135 4.684784 4.514801 6.242959 5.932945 6.778590 5.140501 2.820412 6.691763 8.138021 5.486031 2.200101 8.066442 8.693289 6.865649 1.106881 4.602136 4.580584 3.770711 6.806768 6.611789 5.114485 6.131979 3.127335 2.563634 8.881212 5.733151 4.828134 2.548487 3.107725 8.748480 9.774972 6.951096 7.623567 7.329305 1.785172 0.000000 7.585736 4.786016 5.269458 5.520384 6.789266 6.855523 7.486138 5.256903 3.531257 7.715227 8.803630 5.546329 2.203942 9.001021 9.475708 6.666915 1.105075 4.874077 5.820520 4.817083 7.091474 7.280517 4.879566 6.304547 3.790299 3.782385 9.424757 6.092249 4.748883 2.528154 2.529169 9.734063 10.522053 6.483909 7.540533 7.112119 1.785975 1.785965 0.000000 0.989635 5.139739 4.176339 2.664195 4.785644 2.530244 3.935968 6.519331 5.147737 1.984157 4.714385 7.662901 5.616815 3.248346 4.423945 9.015851 6.143344 4.442832 2.884462 2.332001 5.704799 5.250845 6.822826 6.738692 6.043594 4.322964 5.796068 7.581074 7.823788 5.018250 6.570015 3.579053 5.378009 9.294336 9.135474 9.850515 6.932393 5.474416 6.745655 0.000000 0.7344979 0.2341715 0.1850434 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= 209 210 210 210 211 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 9889 LenP2D= 31753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.39D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.975593655618 -714.106578870375 -0.130985214758 -714.352500592304 -0.245921721928 -714.351754575524 0.000746016780 -714.361161828208 -0.009407252684 -714.361646502491 -0.000484674283 -714.361660781635 -0.000014279144 -714.361664249892 -0.000003468257 -714.361588968825 0.000075281067 -714.361589225184 -0.000000256359 -714.361589242109 -0.000000016924 -714.361589396850 -0.000000154742 -714.361589402139 -0.000000005289 -714.361589402312 -0.000000000173 -714.361589402349 -0.000000000038 -714.361589402341 0.000000000008 -714.361589402 16 7.119324321774e+02 -4.135297989689e+03 1.471983582520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12105060e+00 7.85075829e-02 2.06834611e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 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 1 1 -0.020388955 0.028893067 -0.006631889 0.004339338 -0.004885126 -0.008333082 0.000613820 -0.009859068 -0.014300943 -0.006928572 -0.001501751 0.006992806 -0.005217814 0.003755285 0.002494788 0.007653666 -0.006430030 0.000684739 -0.000063261 -0.002847436 -0.000130289 0.007290207 -0.013250345 -0.020931388 -0.008277349 0.011806886 0.003960269 -0.002139223 -0.022299411 0.007058440 -0.002836175 -0.012056235 0.003931577 0.009932466 -0.004264049 0.007429331 0.013468661 0.022709247 0.002971849 -0.018447389 -0.001752704 0.002808573 -0.008605497 0.002642149 -0.000193670 0.003014846 -0.006950896 -0.000436586 0.003988898 0.005865683 0.001306138 -0.000191119 0.005857271 0.010332939 0.007750853 0.001059437 -0.007075814 0.003918535 0.009747499 0.000114606 0.002733201 -0.005936977 0.002097375 0.006191152 -0.003184052 -0.005385460 0.003203695 0.004095475 0.013074703 -0.005283327 -0.004381818 -0.000797409 0.006841076 -0.005551175 0.000553878 -0.007780829 0.002528382 -0.001419409 0.001117832 -0.007030444 0.002258556 -0.004337293 0.001133398 -0.005639252 -0.000815000 0.009289531 -0.001777115 -0.007969334 -0.005482408 0.001299046 0.001699146 -0.008299794 0.002768743 -0.004025526 0.004309624 -0.000681071 -0.005818206 -0.001980219 0.001361439 0.001758678 0.000663836 0.007236782 -0.001309242 -0.007859611 0.001233859 0.006733126 -0.001682588 -0.001934961 0.006934386 0.002078361 -0.003435005 -0.003082679 0.006077054 -0.003922258 0.001742831 0.004765625 0.005733174 0.012590377 0.010208329 -0.004678009 0.028893067 0.007618094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -714.386643582060 -714.386675488551 -0.000031906491 -714.386709330552 -0.000033842001 -714.386704131389 0.000005199163 -714.386710719847 -0.000006588458 -714.386710762226 -0.000000042379 -714.386710821239 -0.000000059012 -714.386710822929 -0.000000001691 -714.386710822972 -0.000000000043 -714.386710823015 -0.000000000043 -714.386710823 10 7.106158139721e+02 -4.070777960954e+03 1.440576685000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|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 1.13231 0.85944 0.94890 0.89876 1.13737 1.01856 1.29597 0.35300 0.27084 0.51323 1.15940 0.83084 0.82597 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-0.682233 0.212102 0.246676 0.216455 0.228689 0.236539 0.168931 0.224002 0.218399 0.221663 0.241935 0.215426 0.201200 0.208840 0.210022 0.246558 0.223526 0.208013 0.210852 0.220592 0.209493 0.206076 0.220145 0.357868 0.00000 1.14180404e+00 5.59914741e-02 2.35408564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9022 0.1423 0.5983 2.9666 -108.7262 -98.6717 -108.1245 4.8576 -0.2000 -2.2015 -3.5521 6.5025 -2.9504 4.8576 -0.2000 -2.2015 -28.7001 -4.8197 -9.6589 -17.6140 -31.6934 6.0184 -8.3142 2.8802 -3.1429 4.1216 -5711.8344 -1846.1506 -299.0472 94.4511 -116.9725 -43.2055 -31.6244 -35.6603 -9.6164 -1332.1349 -1072.2487 -363.0920 -5.1000 -29.1242 -27.3812 0 -714.3867108 9.659E-9 5.09E-5 -2.6408966,4.8344203,-2.1935237,3.6114829,-0.1486869,-1.6367606 C01 [X(C15H23N1O1)] 1.141804 0.0559915 0.2354086 @ 0.000031553 -0.000181670 -0.000003819 -0.000066375 0.000006170 0.000013797 -0.000049224 -0.000028388 -0.000074204 0.000042331 0.000017741 -0.000009336 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-0.000002458 0.000012237 -0.000012309 -0.000006660 0.000002715 -0.000015917 0.000003047 0.000000873 -0.000022929 -0.000001074 0.000035001 0.000006007 0.000006724 -0.000008101 0.000031281 0.000018246 -0.000005098 -0.000002041 -0.000010032 -0.000004121 -0.000010708 -0.000013116 -0.000005034 0.000013234 0.000006696 0.000050015 0.000002058 0.000017204 0.000024423 210.1665999999999 AuxInfo=1/0/N:16,17,12,13,15,11,14,8,9,5,4,7,3,6,10,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,14.3,15.3/rA:40ONCCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s2;s1s6;s7;s8;s9;s10;s11s14;s12;s13;s3;s4;s4;s5;s5;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000146855 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,12,13,15,11,14,8,9,5,4,7,3,6,10,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,14.3,15.3/rA:40ONCCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s2;s1s6;s7;s8;s9;s10;s11s14;s12;s13;s3;s4;s4;s5;s5;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31288.inp" -scrdir="/scratch/" chk=000146855-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146855 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 16 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 2 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 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 (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| 0.000281 0.000066 0.042756 0.015054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.604661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.1987505322 216 500 216 64 64 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 40 40 40 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,12,13,15,11,14,8,9,5,4,7,3,6,10,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,14.3,15.3/rA:40ONCCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s2;s1s6;s7;s8;s9;s10;s11s14;s12;s13;s3;s4;s4;s5;s5;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.680865 0.000000 4.556152 1.486186 0.000000 3.136368 2.545486 1.565684 0.000000 4.872709 2.548765 1.564297 2.467627 0.000000 2.476639 3.717807 2.412680 1.520641 2.401207 0.000000 3.757883 3.729050 2.422731 2.418770 1.521288 1.416277 0.000000 6.983449 1.488991 2.468479 3.874839 2.991123 4.812095 4.444694 0.000000 5.888535 1.488898 2.490708 2.976531 3.886536 4.433110 4.828979 2.496900 0.000000 1.410890 5.069217 3.785979 2.648447 3.737016 1.410109 2.446451 6.213780 5.617249 0.000000 4.253660 5.077877 3.792699 3.755367 2.649408 2.458017 1.408411 5.628062 6.229766 2.843749 0.000000 8.211911 2.542739 3.860104 5.080813 4.378926 6.148764 5.839698 1.543259 3.013154 7.536094 7.015265 0.000000 6.369768 2.601357 3.179557 3.731977 4.666209 5.096684 5.527597 3.158459 1.556694 6.186981 6.880098 3.732769 0.000000 2.413626 6.137095 4.784030 3.905578 4.326743 2.445615 2.821614 7.118189 6.864341 1.415216 2.465214 8.490982 7.424115 0.000000 3.711370 6.130429 4.775868 4.322408 3.896331 2.815331 2.430409 6.862025 7.112346 2.443359 1.418845 8.256768 7.711875 1.412124 0.000000 9.489384 3.890279 5.003930 6.375651 5.206197 7.273052 6.725764 2.552843 4.499579 8.681949 7.735169 1.544394 4.994959 9.498290 9.073607 0.000000 7.012390 3.933432 4.559504 4.762617 6.094711 6.189488 6.833375 4.556808 2.560414 7.110331 8.199653 4.806425 1.543957 8.434487 8.903274 6.073150 0.000000 4.797574 2.167656 1.121129 2.178983 2.174063 2.834892 2.840158 2.785962 2.848221 4.068194 4.068034 4.253971 2.949732 5.005591 4.995255 5.268542 4.373939 0.000000 3.442129 2.623425 2.194234 1.110139 2.947799 2.181623 3.015779 4.049954 2.943314 3.130172 4.300253 5.003699 4.049472 4.381562 4.839405 6.380357 4.919070 3.070714 0.000000 3.021939 3.043562 2.231035 1.108117 3.415266 2.214089 3.306383 4.387538 2.972061 2.958481 4.564125 5.540064 3.358927 4.314183 4.951517 6.893182 4.156588 2.412031 1.794960 0.000000 5.740061 3.062502 2.242543 3.421145 1.104202 3.286994 2.197019 2.991809 4.436489 4.541219 2.931244 4.408355 4.994116 4.945418 4.288481 4.941970 6.506342 2.424179 4.003040 4.239175 0.000000 5.363764 2.628430 2.191096 2.940167 1.109601 2.989078 2.176075 3.001971 4.038172 4.269382 3.128114 4.118433 5.100168 4.832968 4.366918 4.920579 6.473139 3.066409 3.013123 3.993601 1.790283 0.000000 7.276233 2.176718 2.785870 4.264504 3.405843 5.149504 4.776163 1.121524 2.870447 6.514691 5.905506 2.181732 2.944798 7.391486 7.123088 2.823789 4.391549 2.634893 4.673676 4.595397 3.157169 3.718803 0.000000 7.064933 2.102898 2.639347 4.086267 2.522353 4.712423 4.043625 1.105143 3.420191 6.116036 5.055938 2.154373 4.169635 6.838365 6.383932 2.691708 5.611425 3.057880 4.273325 4.803780 2.326893 2.376844 1.781352 0.000000 6.812058 2.111399 3.416813 3.927820 4.642392 5.375337 5.701622 2.727426 1.105898 6.565806 7.088114 2.625600 2.179356 7.807346 8.021461 4.132903 2.769521 3.861254 3.669714 3.988737 5.153888 4.579346 3.240645 3.689798 0.000000 5.142051 2.110835 2.695513 2.543832 4.105150 4.062019 4.747156 3.424893 1.105977 5.076371 6.148616 3.980304 2.178000 6.409380 6.850465 5.501043 2.760623 3.178647 2.304769 2.387375 4.860086 4.242028 3.870617 4.201931 1.762852 0.000000 5.348812 5.494729 4.331349 4.602120 2.947961 3.454327 2.184391 5.778044 6.781382 3.939073 1.095336 7.119979 7.430333 3.456356 2.188361 7.632341 8.834740 4.572106 5.117769 5.461831 2.882066 3.299072 6.028593 5.037449 7.575092 6.842267 0.000000 8.133693 2.703057 4.073565 5.079442 4.491291 6.143110 5.883839 2.167083 3.186652 7.492527 7.053761 1.107294 4.262058 8.454094 8.254972 2.188038 5.217166 4.713352 4.769563 5.636320 4.712344 3.987198 3.089932 2.542530 2.632392 3.941997 7.189969 0.000000 8.471695 2.887470 4.273203 5.369101 5.095312 6.602086 6.484978 2.192153 2.788558 7.948695 7.742073 1.107287 3.234620 9.014153 8.914881 2.173443 4.054189 4.535356 5.294685 5.622381 5.183915 4.957758 2.505575 3.080486 2.191035 3.795964 7.943448 1.780313 0.000000 5.704135 2.868276 2.889223 3.325189 4.372250 4.525430 5.016277 3.534104 2.197513 5.519589 6.305060 4.454081 1.108026 6.713889 7.039986 5.645070 2.180197 2.360345 3.913300 2.800366 4.675186 5.018035 3.176109 4.386822 3.099240 2.546397 6.906904 5.014539 4.135262 0.000000 7.258452 2.875728 3.585120 4.485527 4.894593 5.748094 5.943314 2.869162 2.196939 6.928790 7.240965 3.296557 1.107865 8.075161 8.200813 4.319990 2.179567 3.237878 4.852900 4.259879 4.995333 5.317948 2.376525 3.907357 2.540784 3.097708 7.650374 4.062616 2.726988 1.775986 0.000000 2.609517 7.146710 5.805651 4.806299 5.418223 3.429881 3.915710 8.177776 7.777818 2.168066 3.462874 9.541152 8.292361 1.094198 2.191659 10.577959 9.202531 5.988050 5.225854 5.075197 6.030234 5.904469 8.437280 7.925591 8.724651 7.239166 4.369006 9.485166 10.031027 7.545205 8.996020 0.000000 4.579421 7.153823 5.809012 5.417249 4.815792 3.911050 3.426582 7.796223 8.182342 3.431369 2.182188 9.186973 8.764474 2.167254 1.095783 9.911058 9.974671 5.987249 5.914735 6.034791 5.069870 5.232807 8.033418 7.236588 9.082186 7.942104 2.519793 9.186570 9.891270 8.072574 9.213874 2.514895 0.000000 9.754449 4.246012 5.202973 6.666024 5.454987 7.529763 6.955416 2.808548 4.793777 8.932158 7.931018 2.201684 4.956102 9.723477 9.273223 1.106714 6.057057 5.232051 6.839379 7.089839 5.026221 5.376272 2.622778 3.009019 4.567080 5.865659 7.797814 3.114482 2.553234 5.513881 4.103674 10.801843 10.091165 0.000000 9.511479 4.158131 5.091356 6.480253 4.955610 7.184743 6.459166 2.829839 5.057017 8.583025 7.324967 2.200287 5.705913 9.265731 8.703842 1.106289 6.904363 5.443555 6.476897 7.144099 4.607057 4.548659 3.233345 2.512515 4.799059 5.982466 7.095485 2.539398 3.102202 6.237865 5.114542 10.355578 9.466187 1.786773 0.000000 10.372023 4.725065 5.958429 7.248335 6.217615 8.221233 7.729950 3.518439 5.135065 9.622880 8.756790 2.199598 5.638594 10.479123 10.085763 1.104916 6.519667 6.266650 7.146604 7.733632 6.013176 5.846167 3.820367 3.728638 4.558602 6.107022 8.658466 2.549543 2.503180 6.413522 4.955216 11.551811 10.930251 1.785824 1.786185 0.000000 7.823888 4.233168 5.145767 5.431641 6.621390 6.916121 7.494319 4.706084 2.821689 7.900681 8.886569 4.592022 2.199844 9.236280 9.662206 5.819571 1.106685 5.109975 5.411046 4.958103 7.031328 6.844122 4.657103 5.797068 2.574696 3.116865 9.473763 4.919410 3.688412 3.107938 2.545895 10.033173 10.741534 5.888883 6.730859 6.087771 0.000000 6.399151 4.227135 4.684784 4.514800 6.242959 5.932944 6.778589 5.140501 2.820412 6.691763 8.138020 5.486030 2.200101 8.066441 8.693289 6.865649 1.106881 4.602136 4.580583 3.770711 6.806767 6.611789 5.114485 6.131978 3.127335 2.563634 8.881212 5.733150 4.828134 2.548487 3.107725 8.748480 9.774971 6.951097 7.623566 7.329305 1.785172 0.000000 7.585736 4.786016 5.269458 5.520384 6.789266 6.855522 7.486138 5.256904 3.531257 7.715226 8.803630 5.546329 2.203943 9.001021 9.475708 6.666915 1.105074 4.874077 5.820520 4.817083 7.091474 7.280518 4.879566 6.304548 3.790299 3.782384 9.424757 6.092250 4.748883 2.528155 2.529169 9.734063 10.522053 6.483909 7.540533 7.112120 1.785975 1.785965 0.000000 0.989635 5.139739 4.176339 2.664194 4.785644 2.530244 3.935967 6.519331 5.147736 1.984157 4.714385 7.662901 5.616815 3.248346 4.423945 9.015851 6.143344 4.442832 2.884462 2.332001 5.704799 5.250845 6.822826 6.738692 6.043593 4.322964 5.796067 7.581074 7.823787 5.018250 6.570015 3.579053 5.378009 9.294336 9.135473 9.850515 6.932393 5.474415 6.745654 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,12,13,15,11,14,8,9,5,4,7,3,6,10,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,14.3,15.3/rA:40ONCCCC3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s2;s2;s1s6;s7;s8;s9;s10;s11s14;s12;s13;s3;s4;s4;s5;s5;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7344979 0.2341715 0.1850434 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= 11026 NPrTT= 55041 LenC2= 9889 LenP2D= 31753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.39D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.032533205824 -714.148227680965 -0.115694475141 -714.375670276947 -0.227442595981 -714.375406057538 0.000264219408 -714.386159315143 -0.010753257605 -714.386666620959 -0.000507305816 -714.386684621213 -0.000018000253 -714.386688891549 -0.000004270336 -714.386719848535 -0.000030956985 -714.386720153219 -0.000000304685 -714.386720117703 0.000000035516 -714.386720336396 -0.000000218693 -714.386720341796 -0.000000005400 -714.386720342047 -0.000000000252 -714.386720342088 -0.000000000041 -714.386720342095 -0.000000000007 -714.386720342 16 7.106157698753e+02 -4.070777845314e+03 1.440576604565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755461. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 2.70D+02 9.30D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 7.57D+01 2.23D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.07D-01 5.35D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 5.90D-05 6.38D-04. 58 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 6.29D-09 8.38D-06. 4 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 5.07D-13 5.42D-08. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 4.55D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.153 1.300 180.909 -4.497 -11.061 112.208 329.382 -5.501 328.991 -9.494 -34.094 197.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2805.800S 2017-07-20T13:33:35.000+02:00 -18.78683 -13.98530 -9.95915 -9.93133 -9.91360 -9.91345 -9.90669 -9.90586 -9.90398 -9.90060 -9.89621 -9.89518 -9.89302 -9.89260 -9.89210 -9.88753 -9.88508 -0.96302 -0.83717 -0.78440 -0.73077 -0.70699 -0.69152 -0.67664 -0.64115 -0.63385 -0.61365 -0.58285 -0.54577 -0.54193 -0.52293 -0.51798 -0.49053 -0.48581 -0.44596 -0.43082 -0.42318 -0.41663 -0.40900 -0.39635 -0.37542 -0.37180 -0.36771 -0.36574 -0.35906 -0.35310 -0.34224 -0.33340 -0.33209 -0.32690 -0.32512 -0.31199 -0.30931 -0.30485 -0.30148 -0.29314 -0.28747 -0.28497 -0.28390 -0.27910 -0.27435 -0.20686 -0.18967 -0.15892 -0.02772 -0.02022 0.02739 0.06728 0.07695 0.08877 0.09007 0.09747 0.10283 0.10704 0.11097 0.12290 0.12470 0.13337 0.13825 0.14137 0.14412 0.14836 0.15747 0.16005 0.16290 0.16835 0.17208 0.17395 0.17560 0.17983 0.18718 0.19252 0.19414 0.20288 0.20727 0.20943 0.21604 0.22111 0.22430 0.23574 0.24502 0.25110 0.26585 0.26823 0.27348 0.27491 0.28100 0.28424 0.29063 0.30100 0.30384 0.30915 0.31064 0.32155 0.32791 0.33787 0.34135 0.35004 0.35763 0.35852 0.36966 0.37781 0.38548 0.39451 0.39804 0.40611 0.40889 0.41714 0.42601 0.43525 0.44027 0.44370 0.44721 0.45811 0.46406 0.46619 0.47394 0.48922 0.50826 0.52363 0.54047 0.55500 0.56589 0.57064 0.59831 0.61786 0.62911 0.63756 0.65937 0.69650 0.70134 0.72026 0.72809 0.75415 0.75991 0.79776 0.81057 0.86116 0.87117 0.89923 0.90585 0.91850 0.92966 0.93405 0.94535 0.95300 0.96497 0.98185 0.99454 1.00806 1.01752 1.02597 1.03871 1.05019 1.05702 1.06294 1.08805 1.09072 1.12059 1.12516 1.14813 1.15573 1.16533 1.17499 1.18735 1.19549 1.21188 1.22645 1.24718 1.25125 1.26523 1.29092 1.36392 1.41887 1.43765 1.44266 1.49478 1.65331 1.72348 22.34795 22.50193 22.53778 22.55347 22.57713 22.59948 22.62391 22.63895 22.65461 22.66444 22.66757 22.67379 22.70388 22.71727 22.80710 31.58107 41.52427 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 O N 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 H H -0.428397 -0.112102 -0.013400 -0.615313 -0.622869 0.097539 0.342737 -0.318723 -0.382490 0.092948 -0.474379 -0.393451 -0.380465 -0.370544 -0.197791 -0.694932 -0.682257 0.212092 0.246670 0.216451 0.228695 0.236545 0.168938 0.224012 0.218370 0.221635 0.241928 0.215416 0.201192 0.208816 0.209992 0.246565 0.223529 0.208018 0.210857 0.220591 0.209490 0.206074 0.220143 0.357866 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 O N C C C C C C C C C C C C C C C -0.070530 -0.112102 0.198693 -0.152192 -0.157628 0.097539 0.342737 0.074226 0.057515 0.092948 -0.232451 0.023158 0.038343 -0.123979 0.025738 -0.055467 -0.046549 0.00000 1.14690809e+00 3.63275651e-02 2.13779762e-01 2.18152581e+02 1.29950121e+00 1.80908725e+02 -4.49658440e+00 -1.10611626e+01 1.12208267e+02 -9.1473 -0.0007 -0.0005 -0.0002 6.4876 10.7241 32.8523 44.2687 52.4781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6437 44.2102 52.3007 69.3452 77.0507 85.3624 123.2161 163.9267 177.3176 202.1716 211.9086 225.0731 228.7244 249.7640 267.0171 278.1932 323.1343 337.6697 346.3569 376.7042 455.9543 488.8319 501.4394 513.0311 542.1998 557.7970 561.1652 596.8261 700.7921 707.6625 739.1322 758.6046 781.6329 814.9878 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