Gaussian 09 GINC-KIMIK2063 CBGUSER 000265707 EM64L-G09RevD.01 4-Mar-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 352.2576999999998 0 1 AuxInfo=1/0/N:28,22,18,27,26,21,16,25,24,17,13,14,19,20,9,23,10,15,12,11,8,7,6,5,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:46OOON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s6;s5s7;s6;s8;s1s10;s4;s9;s9;s5s12;s10;s11;s16;s13;s14;s17s18;s2;s3s19s20;s12;s15;s24;s25s26;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24667.inp" -scrdir="/scratch/" chk=000265707.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265707 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 16 16 16 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 24 24 25 25 26 26 27 28 28 28 6 11 6 22 23 28 7 12 8 15 7 9 8 10 13 14 11 16 17 15 24 19 29 20 30 25 18 31 21 32 21 33 23 34 23 35 36 37 38 39 26 40 27 41 27 42 43 44 45 46 1.4691 1.3639 1.4147 1.4443 1.3751 1.4484 1.326 1.3883 1.3362 1.3879 1.5271 1.5085 1.4598 1.4585 1.4072 1.4016 1.4097 1.4097 1.4089 1.4302 1.4319 1.3882 1.0932 1.3972 1.0938 1.4318 1.3911 1.0942 1.3894 1.0883 1.4064 1.0879 1.4121 1.0871 1.4009 1.0838 1.0912 1.094 1.0933 1.0977 1.3714 1.0915 1.3715 1.0912 1.429 1.0902 1.0909 1.0937 1.0979 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 6 6 23 7 8 1 1 1 2 2 7 4 4 6 5 5 7 6 6 13 8 8 11 1 1 10 4 4 15 9 9 19 9 9 20 5 5 12 10 10 18 11 11 21 16 16 21 13 13 23 14 14 23 17 17 18 2 2 2 37 37 38 3 3 19 12 12 26 15 15 27 24 24 27 25 25 26 3 3 3 44 44 45 1 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 11 22 28 12 15 2 7 9 7 9 9 6 8 8 7 10 10 13 14 14 11 16 16 10 17 17 15 24 24 19 29 29 20 30 30 12 25 25 18 31 31 21 32 32 21 33 33 23 34 34 23 35 35 18 36 36 37 38 39 38 39 39 19 20 20 26 40 40 27 41 41 27 42 42 26 43 43 44 45 46 45 46 46 122.2336 117.5909 118.0048 117.8331 117.9904 104.5862 112.8196 104.857 112.8259 105.9568 114.8925 116.9847 121.918 121.0855 120.8911 120.6535 118.4553 120.5366 119.1375 120.3257 118.8721 122.9868 118.1279 123.4937 114.5788 121.9013 120.6523 119.6928 119.6548 120.2048 119.5826 120.2113 120.4377 119.4056 120.1564 120.7133 119.809 119.4777 120.4381 118.9207 120.6409 118.4523 119.3564 122.1912 120.3546 120.028 119.6168 118.66 121.7888 119.551 118.3921 119.8507 121.7572 120.7245 119.7178 119.5576 110.4426 110.3217 101.9667 111.9719 110.7193 110.993 112.5335 125.4877 121.9787 119.3972 118.3447 122.258 119.3926 118.3471 122.2601 120.9482 120.6386 118.4131 121.1294 120.5301 118.3405 110.3031 101.7637 110.3062 111.0311 111.9814 111.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 11 11 11 6 6 22 22 22 6 6 6 28 28 23 23 23 12 12 7 7 15 15 8 8 1 1 2 2 9 9 1 1 2 2 7 7 4 4 6 6 5 5 7 7 6 6 14 14 6 6 13 13 8 8 16 16 8 8 11 11 1 1 10 10 4 4 24 24 4 4 15 15 9 9 29 29 9 9 30 30 5 5 12 12 10 10 31 31 11 11 32 32 16 16 33 33 13 13 34 34 14 14 35 35 12 12 40 40 15 15 41 41 24 24 42 42 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 11 11 6 6 6 22 22 22 23 23 28 28 28 7 7 12 12 8 8 15 15 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 2 7 9 10 17 1 7 9 37 38 39 19 20 44 45 46 6 8 15 24 7 10 12 25 4 8 4 8 4 8 13 14 13 14 13 14 5 10 5 10 11 16 11 16 19 29 19 29 20 30 20 30 1 17 1 17 18 31 18 31 21 32 21 32 5 25 5 25 26 40 26 40 23 34 23 34 23 35 23 35 27 41 27 41 21 33 21 33 18 36 18 36 17 36 17 36 3 20 3 20 3 19 3 19 27 42 27 42 26 43 26 43 25 43 25 43 102.0889 -20.8936 -146.6312 15.1562 -166.6781 -73.8265 49.152 175.6881 57.3431 -66.979 175.0507 -179.645 0.4262 -62.2898 179.8119 61.9357 -179.0416 -0.2772 0.4118 -179.6605 0.3346 -179.5476 -0.1963 179.8131 -167.203 14.0216 74.5331 -104.2422 -47.0762 134.1485 26.8593 -153.3164 137.1533 -43.0224 -97.5732 82.2512 -0.1021 179.7827 178.6122 -1.503 173.9337 -4.7238 -5.9513 175.3911 179.4553 -0.9608 -0.367 179.217 -179.5559 0.2651 0.2688 -179.9102 -0.496 -178.5311 178.2271 0.1921 178.6971 -1.0978 0.0301 -179.7648 -178.3233 1.5884 -0.1251 179.7866 -0.1829 179.8078 179.8894 -0.12 -179.8592 0.2829 0.0693 -179.7886 0.2552 -179.9315 -179.3261 0.4872 -0.0637 179.9429 -179.8833 0.1233 -179.9127 -0.0562 0.0965 179.953 -0.3147 179.9567 179.4767 -0.2519 -0.1645 179.954 179.9264 0.0449 0.3857 -179.7326 -179.8846 -0.003 -179.9824 -0.0508 0.2 -179.8683 179.877 -0.0455 -0.1297 179.9478 0.005 -179.9221 179.8571 -0.07 -0.0228 179.9116 -179.8734 0.061 -0.029 -179.9647 179.8997 -0.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 17589 LenP2D= 54530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.60D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00518 0.00904 0.01052 0.01297 0.01426 0.01513 0.01603 0.01641 0.01738 0.01755 0.01778 0.01869 0.01924 0.01950 0.01995 0.02010 0.02019 0.02022 0.02040 0.02065 0.02066 0.02073 0.02087 0.02088 0.02091 0.02102 0.02106 0.02110 0.02114 0.02121 0.02128 0.02156 0.02160 0.02166 0.02266 0.02700 0.06470 0.08384 0.09911 0.09928 0.10593 0.10653 0.11850 0.15555 0.15778 0.15975 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16021 0.16071 0.16258 0.16601 0.17107 0.20289 0.21998 0.22001 0.22047 0.22352 0.22596 0.23129 0.23470 0.23850 0.24015 0.24335 0.24483 0.24775 0.24999 0.25001 0.25047 0.25294 0.25812 0.28238 0.29503 0.32117 0.33104 0.33841 0.33932 0.33956 0.34340 0.34375 0.34387 0.34417 0.34430 0.34483 0.34638 0.34672 0.34680 0.34709 0.34791 0.34975 0.35060 0.35110 0.35457 0.36233 0.37057 0.37926 0.38569 0.38780 0.39624 0.40202 0.40517 0.40996 0.41188 0.41244 0.41649 0.43322 0.44380 0.44591 0.45079 0.45552 0.45879 0.46030 0.46311 0.46660 0.47132 0.48243 0.48726 0.49259 0.50024 0.53082 0.56316 0.58539 RFO step: Lambda=-1.90031209D-07. 1 2 3 0.00222817 0.00000268 0.00000000 0.00000169 0.00000017 0.00000017 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 R47 R48 R49 R50 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 A80 A81 A82 A83 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 D113 D114 D115 D116 2.83129 2.64791 2.74361 2.78292 2.65404 2.76693 2.53799 2.61875 2.56608 2.61253 2.91933 2.87803 2.74140 2.76869 2.67823 2.66530 2.68710 2.68572 2.67167 2.74347 2.69886 2.65603 2.06763 2.66782 2.06443 2.70324 2.65552 2.06787 2.66130 2.06709 2.68565 2.06864 2.67827 2.06757 2.67790 2.06724 2.07031 2.08833 2.09253 2.07913 2.64069 2.06793 2.64004 2.06795 2.71056 2.06969 2.07018 2.09315 2.07870 2.09306 2.12278 2.03051 2.05047 2.04959 2.04901 1.90375 1.94395 1.84690 1.93251 1.86168 1.97083 2.01854 2.13401 2.12956 2.11531 2.08798 2.07990 2.09839 2.10250 2.08137 2.07307 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0.00108 0.00067 0.00093 0.00053 0.00079 0.00040 0.00043 0.00042 0.00044 0.00065 0.00068 0.00047 -0.00029 0.00020 -0.00056 -0.00066 -0.00071 0.00009 0.00004 0.00028 0.00019 0.00025 0.00016 -0.00029 -0.00012 -0.00026 -0.00009 -0.00029 -0.00012 -0.00024 -0.00007 0.00011 0.00003 0.00006 -0.00001 0.00019 0.00019 0.00003 0.00003 0.00037 -0.00001 0.00005 -0.00034 -0.00010 -0.00016 0.00022 0.00016 -0.00009 -0.00009 0.00000 0.00000 0.00011 0.00020 -0.00006 0.00002 -0.00014 -0.00020 0.00024 0.00018 -0.00001 -0.00001 0.00007 0.00007 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00007 0.00005 -0.00006 -0.00007 0.00006 -0.00016 -0.00003 0.00000 -0.00005 0.00006 0.00002 -0.00003 -0.00008 0.00004 -0.00001 -0.00009 -0.00005 -0.00005 0.00000 0.00074 0.00009 -0.00019 0.00012 0.00018 -0.00001 0.00000 0.00009 0.00010 0.00001 0.00001 -0.00023 -0.00008 -0.00001 -0.00004 0.00002 0.00008 -0.00005 -0.00009 0.00011 -0.00017 -0.00002 -0.00001 -0.00007 0.00001 -0.00012 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00013 0.00004 0.00006 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00014 0.00000 0.00013 0.00000 -0.00019 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00053 0.00041 -0.00010 -0.00006 -0.00004 0.00019 -0.00038 -0.00051 0.00034 0.00006 0.00028 -0.00001 0.00011 -0.00014 -0.00002 -0.00005 0.00007 0.00008 0.00001 -0.00009 -0.00005 -0.00004 0.00009 -0.00005 0.00015 -0.00012 -0.00004 -0.00001 0.00004 0.00002 0.00004 -0.00006 0.00004 0.00013 -0.00017 0.00004 0.00001 -0.00005 -0.00002 -0.00019 0.00021 0.00005 0.00005 -0.00010 -0.00004 0.00003 0.00001 0.00010 -0.00014 0.00005 0.00004 -0.00018 0.00014 0.00003 -0.00011 0.00008 0.00020 -0.00013 -0.00013 -0.00002 -0.00011 0.00020 -0.00001 0.00012 -0.00011 -0.00002 0.00009 -0.00008 0.00001 0.00009 -0.00010 -0.00001 -0.00016 0.00017 0.00002 -0.00017 0.00015 0.00002 -0.00003 0.00004 0.00005 -0.00013 0.00005 -0.00278 -0.00309 -0.00287 0.00212 0.00180 -0.00205 -0.00217 -0.00158 -0.00178 -0.00180 -0.00189 -0.00017 -0.00017 0.00018 0.00012 0.00006 0.00054 -0.00023 0.00010 0.00023 -0.00018 0.00044 0.00006 0.00038 0.00190 0.00265 0.00168 0.00243 0.00117 0.00193 0.00099 0.00085 0.00100 0.00086 0.00164 0.00150 0.00027 -0.00034 -0.00053 -0.00115 -0.00079 -0.00084 -0.00018 -0.00023 0.00002 -0.00012 0.00016 0.00001 -0.00002 0.00018 -0.00015 0.00005 -0.00034 0.00000 -0.00029 0.00004 0.00003 0.00001 -0.00002 -0.00003 0.00028 0.00030 -0.00004 -0.00002 -0.00002 -0.00034 -0.00014 -0.00046 0.00016 0.00009 0.00029 0.00021 -0.00010 -0.00009 0.00004 0.00005 0.00009 0.00007 -0.00012 -0.00013 0.00002 -0.00009 0.00033 0.00022 0.00000 -0.00007 0.00001 -0.00006 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00007 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00006 0.00009 0.00002 -0.00004 -0.00008 0.00008 0.00004 -0.00014 -0.00010 -0.00007 -0.00003 2.83203 2.64800 2.74341 2.78303 2.65422 2.76692 2.53799 2.61884 2.56618 2.61254 2.91934 2.87781 2.74132 2.76868 2.67820 2.66532 2.68718 2.68567 2.67159 2.74358 2.69869 2.65601 2.06762 2.66775 2.06444 2.70312 2.65553 2.06788 2.66131 2.06712 2.68562 2.06864 2.67815 2.06761 2.67796 2.06724 2.07031 2.08836 2.09250 2.07913 2.64083 2.06793 2.64017 2.06795 2.71037 2.06969 2.07018 2.09318 2.07868 2.09310 2.12224 2.03092 2.05037 2.04953 2.04898 1.90395 1.94357 1.84640 1.93285 1.86174 1.97111 2.01853 2.13413 2.12943 2.11528 2.08794 2.07997 2.09848 2.10251 2.08128 2.07302 2.13711 2.07287 2.14533 2.02618 2.11069 2.10600 2.08681 2.09038 2.10440 2.08951 2.08907 2.10867 2.07690 2.09760 2.11241 2.08953 2.08125 2.10659 2.05343 2.12314 2.08333 2.07253 2.12733 2.08948 2.09798 2.09572 2.09152 2.12008 2.07156 2.08505 2.08409 2.11404 2.10336 2.08473 2.09509 1.93797 1.95302 1.83068 1.91741 1.91307 1.90964 2.01239 2.17540 2.09540 2.09067 2.05937 2.13314 2.09188 2.06094 2.13037 2.10390 2.09557 2.08372 2.10830 2.09282 2.08206 1.94374 1.83509 1.94334 1.91461 1.91117 1.91454 1.71501 -0.42357 -2.57129 0.30883 -2.88037 -1.16150 0.98351 3.13477 1.09352 -1.05593 -3.12463 -3.13436 0.00655 -1.07078 3.13997 1.06782 -3.09903 -0.00698 0.00986 -3.13264 0.00597 -3.13534 -0.00296 3.13720 -2.89155 0.29944 1.26977 -1.82242 -0.81696 2.37403 0.63557 -2.55250 2.66134 -0.52674 -1.49459 1.60052 -0.00105 3.14027 3.08788 -0.05400 3.03859 -0.08189 -0.10273 3.05998 3.10203 -0.06107 0.00636 3.12645 -3.10625 0.04072 -0.01068 3.13629 -0.01962 -3.11137 3.10164 0.00989 3.11730 -0.01674 -0.00317 -3.13721 -3.10388 0.03639 -0.00887 3.13140 -0.00512 3.13791 3.13738 -0.00278 -3.13982 0.00525 0.00087 -3.13724 -0.00067 3.13405 -3.12077 0.01395 0.00924 -3.13470 -3.13779 0.00145 -3.13738 0.00090 0.00280 3.14108 -0.00441 3.14090 3.12932 -0.00855 0.00110 -3.13910 -3.13913 0.00386 0.00549 -3.13750 -3.13981 0.00038 3.14013 -0.00081 0.00522 -3.13572 3.13889 -0.00341 -0.00031 3.14057 0.00102 -3.13918 3.13898 -0.00122 -0.00094 3.13877 -3.13908 0.00062 -0.00102 -3.14073 3.13920 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000020 0.008895 0.002228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.213595e-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 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 24 24 25 25 26 26 27 28 28 28 6 11 6 22 23 28 7 12 8 15 7 9 8 10 13 14 11 16 17 15 24 19 29 20 30 25 18 31 21 32 21 33 23 34 23 35 36 37 38 39 26 40 27 41 27 42 43 44 45 46 1.4983 1.4012 1.4519 1.4727 1.4045 1.4642 1.343 1.3858 1.3579 1.3825 1.5448 1.523 1.4507 1.4651 1.4173 1.4104 1.422 1.4212 1.4138 1.4518 1.4282 1.4055 1.0941 1.4117 1.0924 1.4305 1.4052 1.0943 1.4083 1.0939 1.4212 1.0947 1.4173 1.0941 1.4171 1.0939 1.0956 1.1051 1.1073 1.1002 1.3974 1.0943 1.397 1.0943 1.4344 1.0952 1.0955 1.1076 1.1 1.1076 -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 = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 A80 A81 A82 A83 6 6 23 7 8 1 1 1 2 2 7 4 4 6 5 5 7 6 6 13 8 8 11 1 1 10 4 4 15 9 9 19 9 9 20 5 5 12 10 10 18 11 11 21 16 16 21 13 13 23 14 14 23 17 17 18 2 2 2 37 37 38 3 3 19 12 12 26 15 15 27 24 24 27 25 25 26 3 3 3 44 44 45 1 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 11 22 28 12 15 2 7 9 7 9 9 6 8 8 7 10 10 13 14 14 11 16 16 10 17 17 15 24 24 19 29 29 20 30 30 12 25 25 18 31 31 21 32 32 21 33 33 23 34 34 23 35 35 18 36 36 37 38 39 38 39 39 19 20 20 26 40 40 27 41 41 27 42 42 26 43 43 44 45 46 45 46 46 121.6261 116.3399 117.4834 117.4327 117.3998 109.0769 111.3804 105.8198 110.7245 106.6665 112.9202 115.6538 122.27 122.015 121.1981 119.6326 119.1694 120.2291 120.4644 119.254 118.7783 122.4494 118.7615 122.9208 116.0827 120.9402 120.667 119.5656 119.7674 120.572 119.7182 119.6986 120.8154 118.9902 120.1937 121.0299 119.7208 119.2492 120.6999 117.6638 121.6349 119.3629 118.7443 121.8927 119.7207 120.2035 120.0754 119.8301 121.4799 118.6888 119.4623 119.42 121.1176 120.5119 119.4526 120.0355 111.0264 111.9075 104.8982 109.8608 109.6171 109.4025 115.3021 124.6342 120.0637 119.7872 117.9879 122.2246 119.8553 118.0776 122.0668 120.5449 120.0764 119.3787 120.7958 119.9198 119.2843 111.3667 105.1446 111.3432 109.696 109.5093 109.6923 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 11 11 11 6 6 22 22 22 6 6 6 28 28 23 23 23 12 12 7 7 15 15 8 8 1 1 2 2 9 9 1 1 2 2 7 7 4 4 6 6 5 5 7 7 6 6 14 14 6 6 13 13 8 8 16 16 8 8 11 11 1 1 10 10 4 4 24 24 4 4 15 15 9 9 29 29 9 9 30 30 5 5 12 12 10 10 31 31 11 11 32 32 16 16 33 33 13 13 34 34 14 14 35 35 12 12 40 40 15 15 41 41 24 24 42 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 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 24 24 24 24 25 25 25 25 26 26 26 6 6 6 11 11 6 6 6 22 22 22 23 23 28 28 28 7 7 12 12 8 8 15 15 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 2 7 9 10 17 1 7 9 37 38 39 19 20 44 45 46 6 8 15 24 7 10 12 25 4 8 4 8 4 8 13 14 13 14 13 14 5 10 5 10 11 16 11 16 19 29 19 29 20 30 20 30 1 17 1 17 18 31 18 31 21 32 21 32 5 25 5 25 26 40 26 40 23 34 23 34 23 35 23 35 27 41 27 41 21 33 21 33 18 36 18 36 17 36 17 36 3 20 3 20 3 19 3 19 27 42 27 42 26 43 26 43 25 43 25 98.4217 -24.0922 -147.1596 17.5729 -165.1356 -66.4315 56.4754 179.7001 62.7564 -60.397 -178.9195 -179.5758 0.3852 -61.3616 179.9 61.1783 -177.5921 -0.387 0.5591 -179.4998 0.352 -179.6675 -0.1727 179.7267 -165.7827 17.0044 72.6566 -104.5563 -46.8754 135.9117 36.3589 -146.2963 152.4263 -30.229 -85.7274 91.6174 -0.0757 179.9437 176.9528 -3.0278 174.1436 -4.6434 -5.8755 175.3375 177.7319 -3.4918 0.3551 179.1314 -177.9738 2.3227 -0.6033 179.6931 -1.1048 -178.2684 177.7276 0.5639 178.6068 -0.9597 -0.1803 -179.7469 -177.8554 2.0676 -0.5062 179.4169 -0.2921 179.808 179.7669 -0.1329 -179.9079 0.2958 0.0337 -179.7625 -0.0329 179.5729 -178.8094 0.7965 0.5244 -179.6096 -179.7757 0.0904 -179.7601 0.0564 0.1411 179.9576 -0.2526 179.9644 179.2965 -0.4865 0.0622 -179.8585 -179.8583 0.221 0.3145 -179.7653 -179.9022 0.018 179.9145 -0.0484 0.2978 -179.6652 179.8466 -0.1942 -0.0171 179.9421 0.0578 -179.8587 179.8451 -0.0714 -0.0513 179.8424 -179.8603 0.0334 -0.0502 -179.9446 179.8669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 352.2576999999998 AuxInfo=1/0/N:28,22,18,27,26,21,16,25,24,17,13,14,19,20,9,23,10,15,12,11,8,7,6,5,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:46OOON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s6;s5s7;s6;s8;s1s10;s4;s9;s9;s5s12;s10;s11;s16;s13;s14;s17s18;s2;s3s19s20;s12;s15;s24;s25s26;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281759 0.000000 6.174817 6.211218 0.000000 3.692167 3.073125 6.312061 0.000000 4.202086 4.618837 8.520127 2.846910 0.000000 1.469060 1.414740 5.650673 2.434701 3.825339 0.000000 2.496045 2.451467 6.440661 1.325968 2.432941 1.527087 0.000000 2.870060 3.474472 7.630868 2.436361 1.336198 2.600936 1.459771 0.000000 2.360090 2.334597 4.142554 2.950306 4.891895 1.508468 2.558650 3.784128 0.000000 2.443277 3.748540 8.073580 3.735359 2.428985 2.943484 2.507419 1.458525 4.196476 0.000000 1.363903 3.222427 7.388996 4.162347 3.690863 2.481080 2.838187 2.469856 3.597229 1.409713 0.000000 4.813112 4.334420 7.369269 1.388301 2.449421 3.716625 2.324767 2.745981 4.284287 4.202505 4.992535 0.000000 2.678682 3.544224 3.602324 3.985417 5.497605 2.532377 3.470717 4.398610 1.407244 4.554759 3.802962 5.181035 0.000000 3.635072 2.751294 3.703706 3.178968 5.682663 2.509727 3.315111 4.727100 1.401569 5.371258 4.879031 4.479864 2.436486 0.000000 5.018370 4.975027 8.412441 2.448994 1.387936 4.264097 2.737190 2.335073 5.099411 3.689353 4.802128 1.430235 5.835310 5.586967 0.000000 3.695607 5.053744 9.374274 4.949029 2.909035 4.346385 3.821772 2.520558 5.586925 1.409657 2.418292 5.149145 5.829633 6.779650 4.296015 0.000000 2.333218 4.251044 8.138579 5.567643 4.887706 3.708970 4.244656 3.779904 4.653992 2.464063 1.408929 6.387131 4.608494 5.961246 6.100658 2.819240 0.000000 4.140154 5.751248 9.972174 6.157666 4.297316 5.132525 4.935756 3.785278 6.309078 2.430873 2.779338 6.487037 6.377522 7.585723 5.683715 1.391091 2.430011 0.000000 4.041854 4.661221 2.318027 4.935378 6.686207 3.807033 4.677255 5.679428 2.423433 5.913700 5.170109 6.075400 1.388193 2.813335 6.865825 7.164094 5.879810 7.687443 0.000000 4.744367 4.094014 2.467867 4.313552 6.849789 3.801221 4.571514 5.949175 2.429155 6.577984 6.021646 5.492623 2.819966 1.397224 6.662951 7.972184 7.007813 8.733296 2.460066 0.000000 3.608269 5.415742 9.411230 6.412745 5.112369 4.873577 5.102142 4.273333 5.915742 2.815957 2.404319 7.011814 5.853627 7.231476 6.452124 2.427010 1.389389 1.406380 7.118914 8.306910 0.000000 2.943879 1.444336 7.652907 3.585335 4.447751 2.445481 2.902469 3.456435 3.699550 3.603279 3.342076 4.555901 4.847056 4.128934 4.921684 4.673193 4.260396 5.352323 6.047779 5.492402 5.176855 0.000000 4.882519 4.860140 1.375137 5.051746 7.268581 4.281868 5.109674 6.330325 2.773515 6.784922 6.119669 6.193375 2.408597 2.403408 7.217007 8.117818 6.952519 8.757436 1.412076 1.400934 8.238097 6.298167 0.000000 6.098060 5.349280 7.672715 2.438651 3.748392 4.872187 3.635844 4.177219 5.177524 5.634257 6.391875 1.431872 6.091649 5.031000 2.474336 6.549143 7.793967 7.901331 6.766359 5.827912 8.443294 5.621626 6.632539 0.000000 6.419822 6.361953 9.572281 3.746692 2.439708 5.695046 4.168175 3.647296 6.482846 4.868657 6.096225 2.472046 7.173629 6.890385 1.431799 5.184797 7.324971 6.558196 8.133117 7.890543 7.505305 6.204200 8.444194 2.843256 0.000000 7.230703 6.598258 8.883998 3.682812 4.201013 6.101092 4.745196 4.971115 6.484972 6.408433 7.350201 2.420465 7.324607 6.394134 2.813078 7.108390 8.721745 8.495332 7.994788 7.150940 9.212002 6.714483 7.900790 1.371371 2.439142 0.000000 7.368126 7.034228 9.766011 4.197469 3.683460 6.448077 4.959010 4.755531 7.049052 6.083668 7.221615 2.809173 7.800474 7.211876 2.420473 6.516690 8.513774 7.898816 8.610211 8.083520 8.793264 6.966289 8.725567 2.436835 1.371520 1.428971 0.000000 7.262643 6.911309 1.448420 6.949162 9.406131 6.549229 7.283068 8.579968 5.068728 9.156678 8.525639 7.951802 4.824244 4.266385 9.133922 10.502106 9.347667 11.175591 3.662443 2.871857 10.647954 8.327943 2.420617 8.032173 10.232000 9.222782 10.258629 0.000000 2.326940 3.882034 4.473487 4.362901 5.285704 2.735724 3.578683 4.160608 2.166644 4.022679 3.190799 5.455825 1.093194 3.422627 5.851759 5.164724 3.819635 5.568964 2.156247 3.913015 4.993958 4.999197 3.407303 6.523374 7.175095 7.671824 7.957824 5.785128 0.000000 4.015638 2.498292 4.618809 2.956999 5.614928 2.697860 3.301435 4.751188 2.160127 5.523962 5.170674 4.204725 3.422903 1.093786 5.396419 6.918326 6.320274 7.803156 3.906968 2.164275 7.543063 3.685996 3.401677 4.641993 6.655601 6.008849 6.893888 4.948930 4.317545 0.000000 4.594788 5.719567 10.023899 5.120507 2.596008 5.014526 4.188250 2.745841 6.258414 2.162427 3.409056 5.022007 6.570178 7.365624 3.928105 1.094153 3.913380 2.164200 7.876996 8.566788 3.422932 5.249810 8.771087 6.340591 4.554692 6.697508 5.921422 11.107885 5.966879 7.428736 0.000000 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0.000000 6.117929 5.294612 7.536263 2.431703 3.759593 4.876792 3.642156 4.183590 5.130048 5.647807 6.420385 1.428174 5.859811 5.133965 2.491213 6.552710 7.823935 7.924126 6.511482 5.870755 8.478705 5.676202 6.517430 0.000000 6.450298 6.336229 9.509191 3.757602 2.432798 5.718635 4.175143 3.656777 6.476339 4.873625 6.117726 2.486647 6.992432 7.017013 1.430490 5.167174 7.334752 6.550382 7.940512 7.970627 7.513059 6.232201 8.391227 2.859804 0.000000 7.279153 6.568826 8.752179 3.704279 4.226017 6.135583 4.776608 5.002138 6.469225 6.442873 7.401903 2.444432 7.113200 6.525856 2.843545 7.125403 8.770268 8.528078 7.750968 7.220288 9.261299 6.784667 7.801592 1.397391 2.461921 0.000000 7.419802 7.014251 9.666857 4.221618 3.704423 6.488073 4.988609 4.788544 7.047342 6.115650 7.270278 2.835847 7.607606 7.351263 2.446992 6.527056 8.553722 7.919994 8.391304 8.166377 8.831411 7.023190 8.651910 2.459148 1.397050 1.434367 0.000000 7.377533 7.000875 1.464195 6.954981 9.473876 6.630169 7.343224 8.648375 5.135679 9.277806 8.680008 7.938473 4.893503 4.299441 9.161950 10.642620 9.557452 11.372852 3.724483 2.888620 10.873712 8.461475 2.452424 7.973916 10.240124 9.175815 10.241085 0.000000 2.461382 4.045371 4.550212 4.140019 5.108385 2.751680 3.419936 4.018878 2.177893 4.013825 3.318102 5.188928 1.094141 3.431063 5.606838 5.187725 4.073460 5.704008 2.167118 3.920357 5.224325 5.127546 3.433329 6.225299 6.908160 7.383784 7.680785 5.854555 0.000000 4.026694 2.399636 4.665817 3.215657 5.840852 2.735838 3.490052 4.916236 2.162466 5.644067 5.237205 4.478440 3.425648 1.092450 5.661597 7.047510 6.369428 7.923251 3.913854 2.176641 7.625532 3.710270 3.436532 4.935523 6.930301 6.325406 7.201437 4.964084 4.327973 0.000000 4.631993 5.749378 10.104366 5.104673 2.549011 5.037215 4.165249 2.728567 6.289326 2.159026 3.426298 4.992983 6.547281 7.447342 3.875352 1.094269 3.926768 2.187512 7.865566 8.640853 3.448711 5.232332 8.822228 6.304746 4.501474 6.673666 5.894303 11.197253 5.909720 7.554136 0.000000 2.573680 4.551625 8.152535 6.174911 5.850458 4.046109 4.869134 4.648098 4.814699 3.446779 2.163960 7.129834 4.767709 6.035549 6.986583 3.926471 1.093855 3.459471 5.945679 7.012933 2.192622 4.600928 6.972430 8.496739 8.265711 9.535771 9.431513 9.307972 4.084979 6.402621 5.020074 0.000000 5.316486 6.916965 11.229684 7.134336 4.967062 6.287357 5.951169 4.699469 7.502389 3.448384 3.917778 7.312375 7.557272 8.790279 6.338153 2.172734 3.446189 1.094679 8.867686 9.951649 2.185721 6.323268 9.983795 8.689560 7.027646 9.167922 8.421446 12.433506 6.721749 8.988255 2.529949 4.365602 0.000000 4.808832 5.781440 2.561587 5.642885 7.195623 4.733899 5.411151 6.267563 3.451718 6.490477 5.821403 6.642644 2.186000 3.915354 7.361949 7.659584 6.477072 8.174229 1.094109 3.437281 7.638358 7.119054 2.166692 7.281678 8.541388 8.443642 9.015016 4.022523 2.519026 5.007791 8.307273 6.282103 9.159196 0.000000 5.760510 4.757559 2.789240 5.003872 7.733410 4.715549 5.452341 6.875275 3.438181 7.602805 7.085645 6.106835 3.920176 2.169548 7.406669 9.019564 8.111346 9.846532 3.453745 1.093937 9.437272 6.156284 2.192508 6.221091 8.564343 7.543299 8.617338 2.585116 5.014169 2.498534 9.544895 7.975747 10.926546 4.347612 0.000000 4.554977 6.448330 10.393496 7.539183 6.204789 5.909551 6.205651 5.395198 6.924613 3.931013 3.427826 8.145359 6.846415 8.221118 7.551305 3.436950 2.168144 2.186022 8.072704 9.278506 1.095563 6.068345 9.210984 9.573154 8.566763 10.352826 9.898926 11.616370 5.992022 8.520910 4.358926 2.525038 2.518140 8.300043 10.267818 0.000000 2.719372 2.134896 8.274716 4.359561 4.656000 2.800900 3.385930 3.570274 4.159442 3.249755 2.796843 5.282247 5.146430 4.829978 5.404098 4.154076 3.440864 4.606275 6.441433 6.195271 4.298406 1.105095 6.890287 6.479741 6.678989 7.539828 7.624555 9.023638 5.110600 4.523960 4.852103 3.733781 5.540063 7.281724 6.862819 5.083875 0.000000 3.466881 2.147494 8.267978 3.202752 3.700014 2.797960 2.647932 2.953844 4.162318 3.369061 3.570925 3.881191 5.340177 4.606180 4.094176 4.328359 4.636167 5.232415 6.589422 6.012955 5.360129 1.107319 6.875608 4.949699 5.279323 5.935071 6.073877 8.898853 5.464389 4.098191 4.668162 5.166082 6.111386 7.517179 6.573866 6.305520 1.810760 0.000000 3.938977 2.052405 8.250915 4.407679 5.447791 3.368727 3.925442 4.532181 4.434295 4.698624 4.395543 5.337458 5.711208 4.568426 5.798409 5.696867 5.189291 6.323223 6.825683 5.901646 6.097829 1.100230 6.908102 6.239467 7.005815 7.344293 7.681208 8.722820 6.000135 3.887595 6.221058 5.377018 7.230409 7.809647 6.307107 6.879918 1.802261 1.801695 0.000000 6.307269 5.236503 6.923969 2.636351 4.631750 4.939369 3.972070 4.815304 4.935684 6.248119 6.828193 2.168877 5.723341 4.653690 3.470779 7.291727 8.241581 8.622084 6.203572 5.234201 9.036838 5.806337 5.983859 1.094302 3.953790 2.186555 3.466069 7.199627 6.267881 4.402578 7.161100 8.803037 9.457208 7.025474 5.433443 10.121116 6.705081 5.224501 6.250787 0.000000 6.871597 6.989600 10.361308 4.632569 2.641434 6.339714 4.813421 3.991806 7.210671 4.971208 6.323769 3.468608 7.649175 7.879716 2.171956 4.955790 7.410276 6.269666 8.660141 8.873944 7.381431 6.741531 9.228776 3.953900 1.094314 3.467046 2.184625 11.168812 7.428347 7.823211 4.114461 8.410986 6.587884 9.198146 9.524621 8.384654 7.045783 5.769306 7.552229 5.047685 0.000000 8.250010 7.404437 9.148615 4.592891 5.321006 7.039264 5.755700 6.075774 7.245556 7.524172 8.447173 3.440511 7.888519 7.141013 3.938591 8.220554 9.827262 9.623309 8.395475 7.700437 10.347699 7.667585 8.308537 2.164774 3.444011 1.095234 2.190506 9.433417 8.240732 6.903558 7.757369 10.565606 10.257950 9.080028 7.895607 11.440270 8.484237 6.839987 8.141995 2.529893 4.363777 0.000000 8.467096 8.087873 10.637887 5.316894 4.592212 7.572452 6.062697 5.767871 8.134579 7.031440 8.245810 3.931172 8.658347 8.427901 3.442207 7.301300 9.488652 8.668225 9.411145 9.206373 9.669312 8.034900 9.669760 3.441751 2.163006 2.189688 1.095492 11.187619 8.703299 8.269496 6.562269 10.401672 9.071218 9.995150 9.627823 10.715877 8.616295 7.050353 8.668997 4.364108 2.524544 2.507520 0.000000 7.551279 6.955689 2.133661 6.565867 9.187593 6.619315 7.145215 8.480132 5.189860 9.267831 8.819799 7.431704 5.127124 4.222870 8.724495 10.638553 9.821917 11.484924 4.096964 2.873392 11.109079 8.380231 2.777442 7.293785 9.715284 8.441291 9.586348 1.107645 6.131189 4.754840 11.101654 9.682208 12.538296 4.525160 2.375060 11.924218 9.049550 8.703685 8.625561 6.446052 10.690649 8.605517 10.495383 0.000000 8.294645 8.059148 2.048275 7.941583 10.388431 7.627808 8.322489 9.585596 6.115578 10.187104 9.574471 8.875574 5.716196 5.366206 10.072555 11.525310 10.398430 12.222435 4.431839 3.961462 11.699465 9.525470 3.329320 8.871002 11.110461 10.018667 11.081492 1.100000 6.598407 6.060597 12.081944 10.114830 13.269575 4.489055 3.679028 12.407193 10.054309 9.965961 9.803125 8.099870 12.026828 10.231069 11.995571 1.805036 0.000000 7.359402 6.793946 2.133337 7.187912 9.774166 6.628584 7.508702 8.859599 5.185351 9.420994 8.720704 8.273586 5.121093 4.224451 9.519529 10.811626 9.542972 11.488547 4.091523 2.875520 10.905534 8.231781 2.775765 8.366463 10.664778 9.631347 10.708847 1.107601 6.118088 4.759384 11.424839 9.212174 12.568929 4.516205 2.382643 11.613267 8.789874 8.771139 8.373808 7.567834 11.598800 9.915678 11.689700 1.809167 1.804959 0.000000 0.2110782 0.1421303 0.0973940 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= 301 301 302 302 302 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 17527 LenP2D= 54246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.67D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 300 300 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1220.43935972391 -1220.56311338748 -0.123753663572 -1220.68076707542 -0.117653687939 -1219.80589317887 0.874873896544 -1220.71139695656 -0.905503777683 -1220.79742418182 -0.086027225263 -1220.80133719364 -0.003913011819 -1220.80184268971 -0.000505496068 -1220.80187612168 -0.000033431975 -1220.80188820502 -0.000012083338 -1220.80205883603 -0.000170631014 -1220.80207701393 -0.000018177898 -1220.80206988439 0.000007129542 -1220.80207762888 -0.000007744497 -1220.80207792440 -0.000000295517 -1220.80207792601 -0.000000001612 -1220.80207792633 -0.000000000313 -1220.80207792630 0.000000000022 -1220.80207792631 -0.000000000002 -1220.80207793 19 1.216081542849e+03 -7.831885050935e+03 2.901770544736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.64646214e-01 7.06901008e-01 -3.13420346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 7 6 6 6 6 6 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 -0.011558325 0.000483203 0.007077620 -0.010297249 0.019112479 -0.013763672 -0.010683755 0.003202666 0.008010833 0.000630215 0.013648103 -0.001340898 0.016614732 0.004791706 0.005673568 -0.008596148 -0.001854041 0.002369984 0.005221561 -0.012375594 0.006682038 -0.015028286 0.001176335 -0.005871169 0.004802252 0.001951029 -0.001431759 0.003581620 0.003408208 0.001077282 -0.000016968 -0.011293965 0.001232868 -0.007302977 0.008598188 -0.004294698 0.006833342 -0.008375500 0.003790566 0.007660685 0.001220837 -0.006321673 0.005780317 -0.010780123 0.003144237 0.010486004 0.002791861 0.002294981 -0.002069892 0.002304506 -0.000539519 0.007784595 -0.007058184 0.003088974 0.000873788 0.001476496 -0.002144579 -0.000782199 0.002468900 -0.001737719 -0.002265208 -0.013164749 0.000645263 -0.004777210 0.000833753 -0.007785397 -0.001929620 -0.008927922 0.009383180 -0.019002117 -0.008914954 -0.006457499 -0.005368656 -0.019973666 0.000161773 0.016176587 0.009339849 0.005253674 0.007139599 0.017829511 0.000828450 -0.007278681 -0.004339278 0.010700974 -0.000235459 -0.000015907 -0.000239078 -0.000383746 -0.001021298 0.000678010 -0.000443395 0.001945224 -0.000233675 -0.003299467 0.000409412 -0.000868658 0.003326658 -0.003224465 0.001226144 -0.003218193 0.000094493 0.002876929 -0.002112694 0.005867242 -0.002711935 -0.001096544 -0.003019098 -0.000030482 0.004220920 -0.007295023 -0.001241163 0.009814754 0.000844344 -0.001849153 0.005854202 -0.003072803 -0.004251699 -0.001834126 0.000418347 -0.000734705 0.000756501 -0.001900347 0.000464451 -0.000021193 0.003650202 -0.000362700 0.003109265 0.000246220 0.001169119 0.003909179 0.008246069 -0.001949579 -0.002458471 0.007207741 -0.003292349 -0.002516197 0.003039992 -0.008377158 0.019973666 0.006602117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1220.81498666171 -1220.81507427039 -0.000087608681 -1220.81507463633 -0.000000365947 -1220.81531045889 -0.000235822553 -1220.81532166899 -0.000011210105 -1220.81531434618 0.000007322815 -1220.81532330040 -0.000008954218 -1220.81532354734 -0.000000246941 -1220.81532354847 -0.000000001134 -1220.81532354936 -0.000000000892 -1220.81532354944 -0.000000000079 -1220.81532354948 -0.000000000040 -1220.81532355 12 1.214915780783e+03 -7.787023650575e+03 2.880090707481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.81414 0.75716 0.53674 0.89224 0.94081 0.76765 -0.00282 0.13627 0.20524 1.17443 0.81413 0.75806 0.53722 0.91379 0.91791 0.76641 0.13551 -0.02171 0.22178 1.17435 0.81432 0.74824 0.68609 0.93214 0.78467 0.91814 0.19254 0.10535 0.18226 0.51436 0.23805 0.51230 0.22621 0.51119 0.21224 0.51091 0.22519 0.51542 0.25320 0.51181 0.24027 0.51606 0.24715 0.51532 0.25235 0.51278 0.24590 0.51256 0.26412 0.51322 0.24774 0.51138 0.22188 0.51178 0.22483 0.51481 0.24856 0.51487 0.24929 0.51185 0.26816 0.51325 0.24322 0.51171 0.26697 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 45 46 O O O N N C C C C C 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 -0.270570 -0.239528 -0.266568 0.057744 -0.012808 0.022334 -0.032002 -0.047188 0.441268 0.232501 0.141200 0.058766 -0.368092 -0.378355 0.059326 -0.367750 -0.373766 -0.255344 -0.354740 -0.361295 -0.213871 -0.528448 0.319241 -0.335869 -0.337809 -0.221856 -0.217529 -0.538101 0.247598 0.261489 0.276575 0.263903 0.231380 0.247919 0.236795 0.232332 0.241325 0.223326 0.239043 0.266736 0.263383 0.236627 0.235836 0.219987 0.243530 0.221325 0.00000 8.19531459e-01 5.86014389e-01 -3.84105365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0830 1.4895 -0.9763 2.7406 -147.8077 -131.2630 -161.3080 -5.2257 3.8292 -1.4024 -1.0148 15.5299 -14.5151 -5.2257 3.8292 -1.4024 63.8990 24.1217 -42.5875 -11.1565 107.2739 8.7268 21.5885 -2.5295 -3.1374 21.4340 -7064.5910 -5297.6571 -1128.1133 372.0695 170.0101 469.7848 -254.1352 -98.7961 -209.0084 -1765.2988 -1532.5651 -1320.0773 -84.4073 63.7326 233.3067 0 -1220.8153235 5.345E-9 4.671E-5 -0.7544503,11.5460825,-10.7916321,-3.885182,2.8469017,-1.0426288 C01 [X(C23H18N2O3)] 0.8195315 0.5860144 -0.3841054 @ -0.000124303 -0.000105969 0.000098524 -0.000032308 0.000014264 0.000062179 -0.000062527 0.000050347 0.000037730 -0.000019661 0.000029874 -0.000017168 0.000069749 0.000032483 0.000032106 0.000030497 0.000241585 -0.000119763 0.000069602 -0.000094080 0.000079825 -0.000119679 0.000009686 -0.000094753 0.000021180 -0.000125642 0.000038750 0.000025330 -0.000013241 0.000038241 0.000034784 -0.000047561 -0.000021567 -0.000012084 0.000089209 -0.000033085 0.000016748 0.000021052 -0.000019519 -0.000020695 0.000046460 0.000009315 0.000050353 -0.000062305 0.000044956 -0.000007152 -0.000023540 0.000002856 0.000007955 0.000046689 -0.000004976 -0.000029969 0.000000231 -0.000002701 -0.000036127 0.000076145 -0.000036646 0.000032541 -0.000012281 -0.000031990 0.000027291 0.000000902 0.000012019 0.000074610 -0.000028116 -0.000049352 0.000070523 -0.000078093 0.000005101 -0.000056430 -0.000070957 -0.000014678 -0.000039806 -0.000053665 -0.000026303 0.000107680 -0.000035486 0.000038292 -0.000045238 0.000091600 -0.000031488 0.000002333 -0.000006455 0.000018667 -0.000006921 0.000009094 0.000002664 -0.000004999 0.000006557 -0.000004633 -0.000007254 0.000019007 -0.000002477 -0.000003272 -0.000013231 0.000003907 -0.000007935 0.000001328 0.000001425 0.000011002 -0.000010687 0.000006026 0.000015868 -0.000009944 -0.000005803 -0.000016023 0.000005725 0.000001673 -0.000002732 0.000002597 0.000000635 -0.000025398 -0.000000455 0.000006320 -0.000023159 -0.000012009 0.000005907 0.000014779 0.000010330 -0.000000392 0.000011434 0.000010295 -0.000000054 -0.000018825 -0.000001866 -0.000015508 0.000008866 -0.000028201 -0.000001726 0.000004757 0.000004514 -0.000009095 0.000007511 0.000003346 0.000001328 0.000007105 0.000010461 -0.000004768 352.2576999999998 AuxInfo=1/0/N:28,22,18,27,26,21,16,25,24,17,13,14,19,20,9,23,10,15,12,11,8,7,6,5,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:46OOON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s6;s5s7;s6;s8;s1s10;s4;s9;s9;s5s12;s10;s11;s16;s13;s14;s17s18;s2;s3s19s20;s12;s15;s24;s25s26;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000265707 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2576999999998 0 1 AuxInfo=1/0/N:28,22,18,27,26,21,16,25,24,17,13,14,19,20,9,23,10,15,12,11,8,7,6,5,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:46OOON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s6;s5s7;s6;s8;s1s10;s4;s9;s9;s5s12;s10;s11;s16;s13;s14;s17s18;s2;s3s19s20;s12;s15;s24;s25s26;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14243.inp" -scrdir="/scratch/" chk=000265707-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 000265707 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 16 16 16 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000068 0.077323 0.025505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.023653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2471.2018611618 316 744 316 97 97 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 46 46 46 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 0 0 352.2576999999998 AuxInfo=1/0/N:28,22,18,27,26,21,16,25,24,17,13,14,19,20,9,23,10,15,12,11,8,7,6,5,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:46OOON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s6;s5s7;s6;s8;s1s10;s4;s9;s9;s5s12;s10;s11;s16;s13;s14;s17s18;s2;s3s19s20;s12;s15;s24;s25s26;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403028 0.000000 6.324562 6.364722 0.000000 3.718731 3.049496 6.275468 0.000000 4.244348 4.635372 8.548580 2.871265 0.000000 1.498254 1.451854 5.754503 2.446795 3.865583 0.000000 2.513741 2.466134 6.480299 1.343048 2.447289 1.544843 0.000000 2.890941 3.491752 7.679198 2.447191 1.357911 2.620536 1.450686 0.000000 2.410058 2.386568 4.232648 2.916646 4.917120 1.522990 2.557072 3.796086 0.000000 2.480134 3.816112 8.197184 3.759908 2.440882 2.984705 2.514547 1.465129 4.250718 0.000000 1.401213 3.334142 7.569726 4.200906 3.719107 2.531773 2.859715 2.484850 3.677141 1.421952 0.000000 4.837964 4.297021 7.294698 1.385785 2.467421 3.728092 2.332185 2.756036 4.252415 4.219819 5.023805 0.000000 2.780326 3.673060 3.684493 3.811128 5.394243 2.549809 3.364461 4.315475 1.417259 4.574007 3.912887 4.981206 0.000000 3.670927 2.745311 3.762069 3.282882 5.808718 2.546941 3.415276 4.820057 1.410416 5.465324 4.960306 4.589036 2.439585 0.000000 5.048625 4.958841 8.381375 2.465836 1.382489 4.289531 2.745624 2.341591 5.097627 3.693908 4.824395 1.451779 5.671430 5.714043 0.000000 3.753103 5.129505 9.517335 4.971636 2.900756 4.399620 3.831970 2.530015 5.657942 1.421220 2.446752 5.158408 5.873825 6.886080 4.282336 0.000000 2.388341 4.397314 8.391481 5.612867 4.904042 3.776088 4.272461 3.791948 4.769178 2.467376 1.413788 6.418831 4.807034 6.053476 6.114628 2.832903 0.000000 4.222108 5.872769 10.187034 6.204087 4.303933 5.213310 4.969598 3.811807 6.421637 2.456387 2.823109 6.515773 6.506367 7.710549 5.685322 1.405243 2.456710 0.000000 4.149608 4.798449 2.383828 4.772682 6.592068 3.844722 4.599171 5.615985 2.451612 5.951034 5.294680 5.871865 1.405511 2.821460 6.702507 7.224023 6.097784 7.835522 0.000000 4.801019 4.132957 2.498569 4.368279 6.945404 3.849424 4.644562 6.022382 2.454046 6.671410 6.119914 5.549426 2.826339 1.411749 6.747168 8.080219 7.132235 8.872728 2.455418 0.000000 3.684845 5.562926 9.672644 6.467956 5.130510 4.956863 5.141551 4.299747 6.043558 2.835452 2.436120 7.050765 6.045383 7.346964 6.467249 2.444321 1.408301 1.421185 7.333916 8.450351 0.000000 2.997682 1.472656 7.833380 3.655847 4.478458 2.484736 2.959041 3.477223 3.766110 3.616043 3.365957 4.607844 4.959432 4.191954 4.957023 4.679465 4.288375 5.374664 6.182423 5.587506 5.205440 0.000000 4.990193 4.983454 1.404456 5.007179 7.284905 4.353772 5.128469 6.356070 2.831372 6.874101 6.256419 6.123068 2.442522 2.443176 7.186050 8.224405 7.149014 8.925191 1.417282 1.417081 8.442559 6.446967 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2.573679 4.551624 8.152536 6.174911 5.850458 4.046109 4.869133 4.648098 4.814699 3.446779 2.163960 7.129834 4.767709 6.035548 6.986583 3.926472 1.093856 3.459471 5.945679 7.012932 2.192622 4.600928 6.972430 8.496739 8.265711 9.535770 9.431513 9.307972 4.084979 6.402621 5.020074 0.000000 5.316486 6.916965 11.229684 7.134336 4.967062 6.287357 5.951169 4.699469 7.502390 3.448383 3.917778 7.312374 7.557272 8.790278 6.338152 2.172734 3.446189 1.094680 8.867686 9.951649 2.185721 6.323268 9.983795 8.689560 7.027646 9.167922 8.421446 12.433506 6.721750 8.988255 2.529948 4.365602 0.000000 4.808832 5.781440 2.561587 5.642885 7.195623 4.733898 5.411151 6.267563 3.451718 6.490476 5.821403 6.642644 2.185999 3.915354 7.361949 7.659584 6.477071 8.174229 1.094109 3.437281 7.638358 7.119054 2.166693 7.281678 8.541387 8.443642 9.015016 4.022523 2.519026 5.007791 8.307273 6.282103 9.159196 0.000000 5.760510 4.757560 2.789240 5.003872 7.733410 4.715549 5.452341 6.875275 3.438181 7.602804 7.085645 6.106836 3.920176 2.169548 7.406669 9.019564 8.111345 9.846532 3.453745 1.093937 9.437272 6.156284 2.192508 6.221091 8.564344 7.543299 8.617338 2.585117 5.014169 2.498534 9.544895 7.975746 10.926545 4.347612 0.000000 4.554977 6.448330 10.393497 7.539183 6.204789 5.909551 6.205650 5.395198 6.924614 3.931013 3.427827 8.145358 6.846415 8.221118 7.551305 3.436951 2.168145 2.186022 8.072704 9.278506 1.095563 6.068345 9.210985 9.573154 8.566764 10.352826 9.898927 11.616370 5.992022 8.520910 4.358926 2.525039 2.518141 8.300043 10.267818 0.000000 2.719372 2.134896 8.274716 4.359562 4.656000 2.800900 3.385930 3.570275 4.159442 3.249756 2.796844 5.282247 5.146430 4.829977 5.404098 4.154076 3.440863 4.606274 6.441432 6.195271 4.298406 1.105095 6.890287 6.479741 6.678990 7.539828 7.624556 9.023638 5.110600 4.523960 4.852104 3.733781 5.540063 7.281724 6.862819 5.083875 0.000000 3.466881 2.147493 8.267978 3.202751 3.700014 2.797960 2.647932 2.953844 4.162318 3.369061 3.570926 3.881191 5.340177 4.606179 4.094175 4.328359 4.636167 5.232415 6.589421 6.012955 5.360130 1.107318 6.875608 4.949698 5.279324 5.935071 6.073877 8.898852 5.464389 4.098191 4.668163 5.166082 6.111387 7.517179 6.573865 6.305520 1.810761 0.000000 3.938978 2.052405 8.250916 4.407679 5.447792 3.368728 3.925442 4.532181 4.434295 4.698624 4.395543 5.337457 5.711208 4.568425 5.798409 5.696868 5.189291 6.323223 6.825683 5.901646 6.097830 1.100230 6.908103 6.239466 7.005815 7.344293 7.681208 8.722820 6.000136 3.887595 6.221058 5.377019 7.230409 7.809647 6.307106 6.879918 1.802262 1.801695 0.000000 6.307269 5.236503 6.923969 2.636350 4.631750 4.939369 3.972070 4.815303 4.935683 6.248119 6.828192 2.168877 5.723341 4.653689 3.470778 7.291726 8.241580 8.622083 6.203571 5.234201 9.036838 5.806337 5.983858 1.094302 3.953790 2.186556 3.466069 7.199626 6.267880 4.402578 7.161100 8.803037 9.457207 7.025474 5.433443 10.121116 6.705082 5.224501 6.250787 0.000000 6.871597 6.989600 10.361308 4.632569 2.641433 6.339714 4.813421 3.991806 7.210671 4.971208 6.323768 3.468607 7.649175 7.879715 2.171956 4.955789 7.410276 6.269666 8.660140 8.873944 7.381431 6.741530 9.228776 3.953900 1.094313 3.467045 2.184625 11.168812 7.428347 7.823211 4.114460 8.410985 6.587883 9.198146 9.524621 8.384654 7.045783 5.769306 7.552229 5.047685 0.000000 8.250010 7.404437 9.148615 4.592891 5.321006 7.039265 5.755701 6.075774 7.245556 7.524172 8.447173 3.440511 7.888519 7.141013 3.938591 8.220553 9.827261 9.623309 8.395475 7.700438 10.347700 7.667585 8.308537 2.164774 3.444011 1.095235 2.190506 9.433417 8.240733 6.903558 7.757369 10.565606 10.257950 9.080028 7.895608 11.440271 8.484238 6.839987 8.141994 2.529894 4.363777 0.000000 8.467097 8.087873 10.637888 5.316894 4.592212 7.572453 6.062698 5.767871 8.134579 7.031440 8.245810 3.931173 8.658348 8.427901 3.442208 7.301299 9.488652 8.668225 9.411145 9.206374 9.669312 8.034900 9.669760 3.441752 2.163006 2.189688 1.095493 11.187619 8.703299 8.269497 6.562269 10.401672 9.071217 9.995150 9.627823 10.715878 8.616296 7.050354 8.668998 4.364108 2.524544 2.507521 0.000000 7.551279 6.955689 2.133660 6.565866 9.187592 6.619315 7.145214 8.480132 5.189859 9.267830 8.819798 7.431703 5.127124 4.222870 8.724495 10.638552 9.821916 11.484923 4.096964 2.873392 11.109079 8.380231 2.777441 7.293784 9.715284 8.441291 9.586347 1.107646 6.131188 4.754840 11.101653 9.682207 12.538296 4.525160 2.375060 11.924218 9.049550 8.703683 8.625560 6.446051 10.690648 8.605516 10.495383 0.000000 8.294646 8.059149 2.048275 7.941583 10.388431 7.627808 8.322489 9.585597 6.115578 10.187104 9.574471 8.875574 5.716196 5.366207 10.072555 11.525310 10.398430 12.222435 4.431840 3.961463 11.699465 9.525471 3.329320 8.871002 11.110461 10.018668 11.081491 1.100000 6.598408 6.060597 12.081945 10.114830 13.269576 4.489055 3.679028 12.407194 10.054310 9.965961 9.803125 8.099870 12.026828 10.231070 11.995572 1.805037 0.000000 7.359402 6.793947 2.133337 7.187911 9.774166 6.628584 7.508702 8.859599 5.185350 9.420993 8.720703 8.273586 5.121093 4.224452 9.519528 10.811626 9.542972 11.488547 4.091523 2.875520 10.905534 8.231781 2.775765 8.366463 10.664778 9.631348 10.708846 1.107601 6.118088 4.759384 11.424839 9.212174 12.568929 4.516205 2.382643 11.613268 8.789873 8.771138 8.373808 7.567833 11.598799 9.915678 11.689700 1.809167 1.804960 0.000000 C23H18N2O3 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 0 0 352.2576999999998 AuxInfo=1/0/N:28,22,18,27,26,21,16,25,24,17,13,14,19,20,9,23,10,15,12,11,8,7,6,5,4,3,2,1/E:(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2/rA:46OOON2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s6;s5s7;s6;s8;s1s10;s4;s9;s9;s5s12;s10;s11;s16;s13;s14;s17s18;s2;s3s19s20;s12;s15;s24;s25s26;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2110782 0.1421303 0.0973940 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= 20910 NPrTT= 108522 LenC2= 17527 LenP2D= 54246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.67D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 300 300 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1220.47477725785 -1220.58943385778 -0.114656599924 -1220.68570274481 -0.096268887035 -1219.92826354475 0.757439200062 -1220.74207784382 -0.813814299069 -1220.81151073404 -0.069432890215 -1220.81510360104 -0.003592867004 -1220.81529822925 -0.000194628212 -1220.81534512891 -0.000046899654 -1220.81536018030 -0.000015051394 -1220.81535108721 0.000009093087 -1220.81536627106 -0.000015183844 -1220.81536433022 0.000001940839 -1220.81536652371 -0.000002193495 -1220.81536658139 -0.000000057677 -1220.81536658239 -0.000000001005 -1220.81536658276 -0.000000000367 -1220.81536658278 -0.000000000023 -1220.81536658282 -0.000000000039 -1220.81536658 19 1.214915513935e+03 -7.787022886543e+03 2.880090144863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 1.22D+03 1.77D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.71D+02 2.34D+00. 138 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.04D+00 8.30D-02. 138 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 7.40D-04 1.69D-03. 113 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.49D-07 3.33D-05. 19 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.56D-11 3.59D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 5.52D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 687 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.363 20.178 381.877 22.942 11.103 174.424 628.925 28.554 778.509 76.392 31.472 335.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10353.400S Sun Mar 4 22:32:57 2018 -18.79985 -18.78707 -18.77846 -14.02254 -14.01829 -10.02808 -9.97611 -9.96741 -9.96558 -9.95862 -9.95792 -9.95668 -9.94688 -9.94043 -9.92660 -9.92542 -9.92517 -9.92083 -9.92055 -9.91838 -9.91261 -9.91173 -9.90952 -9.90420 -9.89950 -9.89870 -9.89765 -9.89477 -0.99322 -0.96225 -0.93653 -0.91204 -0.84734 -0.79238 -0.78377 -0.77095 -0.73015 -0.71399 -0.69379 -0.68053 -0.67750 -0.66936 -0.65506 -0.63002 -0.62174 -0.60509 -0.58066 -0.56130 -0.55167 -0.54477 -0.53875 -0.52109 -0.50355 -0.49153 -0.48463 -0.47516 -0.45888 -0.44681 -0.43892 -0.43220 -0.42588 -0.41648 -0.40795 -0.40577 -0.40549 -0.40046 -0.39788 -0.39528 -0.38849 -0.38427 -0.37861 -0.36872 -0.36650 -0.35821 -0.34082 -0.33539 -0.33384 -0.33044 -0.32904 -0.32577 -0.32267 -0.31148 -0.30695 -0.29881 -0.28875 -0.28092 -0.27153 -0.26973 -0.26215 -0.25224 -0.23861 -0.23000 -0.22071 -0.21904 -0.20321 -0.20067 -0.18588 -0.11455 -0.07944 -0.04273 -0.03539 -0.02902 -0.02694 -0.02400 0.02315 0.04825 0.05281 0.06033 0.08987 0.09453 0.09706 0.09922 0.10438 0.10786 0.11127 0.11802 0.12396 0.12653 0.13287 0.13573 0.14097 0.14329 0.14546 0.15376 0.15593 0.15813 0.16263 0.16926 0.17090 0.17198 0.17897 0.18333 0.19027 0.19318 0.19723 0.20120 0.20563 0.21139 0.22098 0.22328 0.22804 0.23105 0.23533 0.23611 0.24348 0.24803 0.25216 0.25861 0.26733 0.27336 0.27640 0.27948 0.29025 0.29573 0.30054 0.30344 0.30758 0.30887 0.31179 0.31851 0.32339 0.32466 0.33123 0.33348 0.33574 0.33963 0.34772 0.35132 0.35502 0.35673 0.35683 0.36295 0.36893 0.37163 0.37684 0.37718 0.38010 0.38723 0.38902 0.39472 0.39988 0.40272 0.40305 0.40951 0.41431 0.41940 0.42274 0.42514 0.43022 0.43476 0.43779 0.44333 0.44939 0.45994 0.46348 0.47049 0.47394 0.48368 0.48780 0.49647 0.50321 0.51636 0.52310 0.52774 0.55094 0.56441 0.57438 0.57561 0.58574 0.59333 0.59717 0.60702 0.60981 0.61297 0.62464 0.63045 0.63571 0.64520 0.65090 0.66496 0.66992 0.67800 0.68757 0.69207 0.69985 0.71876 0.74487 0.75336 0.77921 0.78959 0.79954 0.80968 0.82136 0.83347 0.84044 0.87159 0.87601 0.89341 0.89638 0.91280 0.92904 0.93237 0.93610 0.93991 0.94394 0.96478 0.96950 0.97963 0.98462 0.99039 1.00344 1.00597 1.01122 1.03588 1.04271 1.05071 1.05465 1.06339 1.06938 1.08361 1.10254 1.12011 1.12656 1.12848 1.14087 1.14745 1.16843 1.18347 1.19650 1.20413 1.22166 1.23739 1.25964 1.28541 1.28687 1.31188 1.31591 1.34133 1.37135 1.41951 1.47405 1.47554 1.49733 1.52154 1.57142 1.78502 1.80448 1.87062 22.26465 22.33878 22.38195 22.49799 22.51625 22.52868 22.53392 22.55876 22.56289 22.57801 22.58644 22.59150 22.63798 22.64255 22.65455 22.66789 22.67864 22.68680 22.73522 22.74347 22.75557 22.78597 22.79734 31.55991 31.57193 41.55754 41.56647 41.60099 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 45 46 O O O N N C C C C C 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 -0.270599 -0.239480 -0.266528 0.057885 -0.012623 0.022313 -0.032399 -0.047501 0.441667 0.232292 0.141721 0.058911 -0.368355 -0.378450 0.059108 -0.367655 -0.373845 -0.255381 -0.354717 -0.361330 -0.213834 -0.528346 0.319120 -0.335849 -0.337748 -0.221877 -0.217507 -0.538082 0.247660 0.261501 0.276544 0.263866 0.231401 0.247904 0.236828 0.232325 0.241281 0.223324 0.239019 0.266740 0.263375 0.236639 0.235838 0.219994 0.243520 0.221333 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 24 25 26 27 28 O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.270599 -0.239480 -0.266528 0.057885 -0.012623 0.022313 -0.032399 -0.047501 0.441667 0.232292 0.141721 0.058911 -0.120696 -0.116950 0.059108 -0.091111 -0.109979 -0.023981 -0.106813 -0.124502 0.018491 0.175279 0.319120 -0.069108 -0.074373 0.014761 0.018330 0.146765 0.00000 -4.05736796e-01 8.80848593e-01 4.71679992e-01 3.41362961e+02 2.01784430e+01 3.81877071e+02 2.29416738e+01 1.11030915e+01 1.74423800e+02 -9.2137 -0.0009 -0.0003 0.0003 2.9897 5.7841 22.2563 29.5286 31.3903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9772 29.4998 31.3601 52.6113 69.6716 89.7940 94.7519 120.5551 138.1417 146.2877 166.3495 180.8349 193.2212 200.8062 225.6289 241.0831 263.9563 290.1689 297.5041 324.6753 330.9791 339.4946 355.4068 374.2052 414.3763 425.8035 454.5354 477.6763 487.4632 490.2023 501.1246 522.4748 542.7208 556.4110 564.8110 574.6149 586.5599 602.9183 614.2707 629.2889 641.2374 683.0425 722.0814 732.4270 755.9463 759.0055 769.3106 773.1313 778.4067 813.0854 817.4793 830.9086 837.7138 857.7638 878.1021 887.7698 896.8675 918.7610 925.3712 956.9466 966.3587 967.1853 972.2448 988.7899 993.2380 999.1939 1000.0544 1007.9139 1014.3377 1032.4534 1036.1698 1098.7634 1109.3104 1112.0253 1116.1449 1116.7966 1152.7555 1153.3278 1155.8375 1163.3894 1168.4355 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