Gaussian 09 GINC-KIMIK2032 CBGUSER 000276840 EM64L-G09RevD.01 21-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 380.2677999999997 0 1 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,17,18,13,14,9,12,23,24,15,16,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:50O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;;;s13s15;s14s16;s15;s15;s16;s16;;;s19s23;s20s23;s21s24;s22s24;s23;s24;s9;s12;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21714.inp" -scrdir="/scratch/" chk=000276840.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276840 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 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 28 29 29 29 30 30 30 5 6 5 6 10 11 9 11 13 9 10 14 31 12 12 32 17 33 18 34 17 19 20 18 21 22 35 36 25 37 26 38 27 39 28 40 25 26 29 27 28 30 41 42 43 44 45 46 47 48 49 50 1.2202 1.2202 1.219 1.219 1.4764 1.4764 1.4027 1.4202 1.464 1.4027 1.4202 1.464 1.0937 1.4007 1.4007 1.1069 1.3428 1.1013 1.3428 1.1013 1.4681 1.4064 1.4066 1.4681 1.4064 1.4066 1.0959 1.0959 1.394 1.0923 1.3944 1.0894 1.394 1.0923 1.3944 1.0894 1.4051 1.4047 1.493 1.4051 1.4047 1.493 1.0891 1.0884 1.0891 1.0884 1.0977 1.1001 1.1002 1.1002 1.0977 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 1 1 3 2 2 4 9 9 11 9 9 10 7 7 8 5 5 8 6 6 7 10 10 11 7 7 17 8 8 18 17 17 19 18 18 21 13 13 15 14 14 16 15 15 25 15 15 26 16 16 27 16 16 28 25 25 26 27 27 28 19 19 23 20 20 23 21 21 24 22 22 24 23 23 23 45 45 46 24 24 24 48 48 49 5 5 5 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 3 10 10 4 11 11 11 13 13 10 14 14 8 31 31 8 12 12 7 12 12 11 32 32 17 33 33 18 34 34 19 20 20 21 22 22 15 35 35 16 36 36 25 37 37 26 38 38 27 39 39 28 40 40 26 29 29 28 30 30 23 41 41 23 42 42 24 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 124.4484 116.7276 118.822 124.4501 116.7268 118.8211 118.1284 119.9713 121.8993 118.1298 119.9693 121.8999 122.5531 118.7239 118.723 122.5554 117.0498 120.3901 122.5547 117.0489 120.3917 120.3975 119.8005 119.802 123.5911 114.9323 121.4627 123.5916 114.9328 121.4616 121.4426 119.4048 119.1495 121.4386 119.4068 119.1514 123.6508 121.2553 115.0907 123.6463 121.259 115.0914 120.3776 119.9111 119.708 120.4404 120.0196 119.5387 120.3765 119.9107 119.7094 120.4393 120.0202 119.5393 119.3203 119.9072 120.7722 119.3207 119.9074 120.7717 120.3922 119.7064 119.9014 120.3157 119.7058 119.9784 120.3922 119.7064 119.9014 120.3157 119.7054 119.9787 112.9629 111.2964 111.2496 106.9899 106.9713 107.0511 111.2376 112.9625 111.3083 106.9737 107.0511 106.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 2 2 4 4 11 11 13 13 9 9 13 13 9 9 11 11 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 6 6 7 7 7 7 33 33 8 8 34 34 19 19 20 20 17 17 20 20 17 17 19 19 21 21 22 22 18 18 22 22 18 18 21 21 15 15 37 37 15 15 38 38 16 16 39 39 16 16 40 40 26 26 29 29 25 25 29 29 25 25 25 26 26 26 28 28 30 30 27 27 30 30 27 27 27 28 28 28 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 29 29 29 29 29 29 27 27 27 27 28 28 28 28 30 30 30 30 30 30 8 12 8 12 7 12 7 12 8 31 8 31 6 12 6 12 17 33 17 33 7 31 7 31 5 12 5 12 18 34 18 34 11 32 11 32 10 32 10 32 15 35 15 35 16 36 16 36 13 35 13 35 25 37 25 37 26 38 26 38 14 36 14 36 27 39 27 39 28 40 28 40 23 41 23 41 23 42 23 42 24 43 24 43 24 44 24 44 19 41 19 41 20 42 20 42 45 46 47 45 46 47 21 43 21 43 22 44 22 44 48 49 50 48 49 50 -164.8151 14.4029 15.6828 -165.0993 -164.7107 14.5055 15.7903 -164.9935 -0.4445 179.5544 179.917 -0.0841 -179.9066 0.9028 -0.2755 -179.4661 -47.0936 134.2482 133.282 -45.3763 -0.4452 179.5559 179.9198 -0.0791 -179.9082 0.8993 -0.2806 -179.4732 -47.1111 134.2351 133.2681 -45.3857 -179.6923 0.3084 -0.4565 179.5442 -179.6982 0.3011 -0.4641 179.5352 -178.7239 0.5839 -0.1503 179.1574 -178.7191 0.5861 -0.1502 179.155 30.186 -149.1606 -150.4611 30.1923 179.7747 0.4412 0.4202 -178.9133 179.8603 0.2673 -0.7719 179.6351 30.2571 -149.0871 -150.3912 30.2646 179.7723 0.4385 0.4189 -178.9148 179.8621 0.27 -0.7713 179.6367 0.122 -179.8121 179.4568 -0.4773 0.5819 -179.5726 -179.8231 0.0223 0.1225 -179.8123 179.4576 -0.4772 0.5827 -179.571 -179.8233 0.023 -0.3179 179.6161 179.8444 -0.2215 -0.0334 -179.8785 179.8028 -0.0423 -179.5631 -59.1803 60.1116 0.6016 120.9845 -119.7236 -0.317 179.6176 179.8576 -0.2077 -0.035 -179.8808 179.7888 -0.057 60.4271 -179.2535 -58.8648 -119.3957 0.9238 121.3124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 17485 LenP2D= 52607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.30D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00502 0.00716 0.00792 0.00859 0.00964 0.01188 0.01242 0.01542 0.01543 0.01567 0.01601 0.01727 0.01754 0.01756 0.01787 0.01846 0.01955 0.01961 0.02012 0.02049 0.02053 0.02054 0.02055 0.02056 0.02063 0.02065 0.02071 0.02079 0.02080 0.02082 0.02089 0.02090 0.02091 0.02099 0.02110 0.02111 0.02116 0.02119 0.02642 0.02845 0.07166 0.07167 0.07277 0.07277 0.09514 0.09643 0.15478 0.15831 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16012 0.16030 0.16243 0.20663 0.21954 0.22000 0.22001 0.22084 0.22391 0.22730 0.22952 0.22973 0.23146 0.23879 0.24000 0.24375 0.24966 0.24994 0.24998 0.24999 0.25000 0.25000 0.25051 0.25113 0.25841 0.28094 0.32775 0.33128 0.33228 0.33417 0.33607 0.33658 0.33665 0.33675 0.33710 0.33934 0.33950 0.34126 0.34220 0.34423 0.34549 0.34627 0.34798 0.34861 0.34886 0.34905 0.34922 0.34979 0.34994 0.35351 0.35967 0.36411 0.36467 0.37757 0.39117 0.40052 0.41240 0.41253 0.41496 0.41596 0.43850 0.44649 0.44668 0.44716 0.44943 0.45025 0.45366 0.45536 0.45667 0.46591 0.46745 0.48027 0.56579 0.57030 0.66070 0.67777 0.77674 0.95468 0.95649 0.95837 RFO step: Lambda=-2.59035444D-07. 1 2 0.00083838 0.00000024 0.00000018 0.00000006 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 R51 R52 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 A84 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 2.44357 2.44357 2.44945 2.44947 2.80064 2.80063 2.68487 2.72659 2.77392 2.68489 2.72668 2.77397 2.06403 2.65410 2.65409 2.06393 2.60042 2.06112 2.60042 2.06109 2.76949 2.69951 2.69255 2.76948 2.69951 2.69256 2.07897 2.07897 2.65297 2.06952 2.66246 2.07388 2.65297 2.06953 2.66245 2.07387 2.69180 2.67996 2.86579 2.69181 2.67997 2.86579 2.07278 2.07158 2.07278 2.07158 2.08449 2.09061 2.09083 2.09088 2.08449 2.09055 2.14218 2.05672 2.08410 2.14225 2.05679 2.08396 2.01340 2.10319 2.16647 2.01339 2.10291 2.16676 2.19688 2.04316 2.04315 2.16325 2.00446 2.11524 2.16303 2.00464 2.11527 2.11182 2.08568 2.08568 2.17872 2.01753 2.08664 2.17844 2.01774 2.08670 2.15570 2.07347 2.05402 2.15574 2.07341 2.05403 2.20101 2.08437 1.99745 2.20113 2.08423 1.99747 2.10751 2.09606 2.07962 2.11693 2.07928 2.08697 2.10751 2.09605 2.07963 2.11693 2.07927 2.08699 2.05753 2.10562 2.12003 2.05754 2.10560 2.12004 2.11986 2.08407 2.07925 2.11051 2.08870 2.08397 2.11985 2.08408 2.07925 2.11051 2.08872 2.08396 1.94865 1.94106 1.94018 1.88283 1.88205 1.86561 1.94009 1.94864 1.94115 1.88193 1.86562 1.88294 -2.81675 0.30115 0.34436 -2.82092 -2.81722 0.30095 0.34406 -2.82095 -0.01117 3.13032 3.11431 -0.02738 3.14001 0.02326 0.01519 -3.10157 -0.32963 2.83832 2.79438 -0.32086 -0.01146 3.13023 3.11364 -0.02786 3.13986 0.02339 0.01544 -3.10103 -0.32967 2.83834 2.79391 -0.32126 -3.13100 0.01054 -0.01238 3.12916 -3.13125 0.01039 -0.01237 3.12928 3.12827 -0.04366 -0.04064 3.07061 3.12844 -0.04357 -0.04054 3.07063 -0.01535 -3.12791 3.12647 0.01391 -3.13952 0.00495 0.00185 -3.13686 3.13827 -0.00446 -0.00311 3.13735 -0.01495 -3.12744 3.12679 0.01430 -3.13960 0.00495 0.00185 -3.13679 3.13832 -0.00431 -0.00313 3.13743 0.00003 -3.14013 3.13876 -0.00140 0.00251 -3.14086 -3.13794 0.00187 -0.00003 -3.14019 3.13864 -0.00152 0.00260 -3.14071 -3.13795 0.00193 -0.00071 3.13946 -3.14021 -0.00004 -0.00055 -3.14036 3.13894 -0.00088 -3.12871 -1.02461 1.05199 0.01506 2.11915 -2.08744 -0.00059 3.13958 -3.13984 0.00033 -0.00068 -3.14057 3.13855 -0.00134 1.05814 -3.12277 -1.01847 -2.08103 0.02125 2.12555 0.00007 0.00006 0.00007 0.00007 -0.00019 -0.00016 -0.00001 0.00010 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 -0.00001 -0.00001 -0.00019 -0.00019 -0.00082 -0.00071 -0.00063 -0.00052 0.00003 0.00002 0.00003 0.00002 0.00006 0.00007 -0.00003 -0.00002 -0.00006 -0.00022 -0.00014 -0.00030 -0.00005 -0.00022 -0.00017 -0.00034 -0.00023 -0.00007 -0.00022 -0.00007 -0.00005 -0.00011 -0.00006 -0.00011 0.00005 0.00003 0.00006 0.00004 -0.00026 -0.00010 -0.00024 -0.00008 -0.00004 -0.00011 -0.00006 -0.00012 0.00004 0.00002 0.00006 0.00004 0.00001 -0.00001 0.00007 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00008 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00005 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00013 -0.00014 -0.00014 -0.00017 -0.00018 -0.00018 0.00002 0.00005 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00015 -0.00014 -0.00015 -0.00019 -0.00019 -0.00020 0.00010 0.00010 0.00010 0.00010 -0.00042 -0.00041 -0.00003 0.00011 -0.00008 -0.00003 0.00010 -0.00008 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00006 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0.00028 0.00025 0.00007 0.00008 0.00008 -0.00001 -0.00001 -0.00036 -0.00017 -0.00027 -0.00008 0.00044 0.00041 0.00034 0.00031 0.00010 0.00010 0.00001 0.00001 -0.00038 -0.00019 -0.00029 -0.00011 0.00056 0.00049 0.00047 0.00040 0.00027 0.00026 0.00011 0.00010 0.00026 0.00027 0.00009 0.00010 -0.00006 0.00017 -0.00003 0.00020 -0.00005 0.00020 0.00003 0.00027 0.00058 0.00036 0.00065 0.00043 0.00023 0.00030 0.00016 0.00023 -0.00020 -0.00017 -0.00013 -0.00010 0.00070 0.00046 0.00077 0.00053 0.00024 0.00032 0.00017 0.00025 -0.00021 -0.00018 -0.00015 -0.00011 -0.00005 -0.00003 -0.00012 -0.00010 -0.00001 -0.00005 -0.00003 -0.00008 -0.00005 -0.00003 -0.00013 -0.00011 0.00000 -0.00004 -0.00004 -0.00008 -0.00009 -0.00011 -0.00003 -0.00005 0.00012 0.00016 0.00005 0.00010 0.00076 0.00079 0.00077 0.00083 0.00086 0.00084 -0.00010 -0.00012 -0.00002 -0.00005 0.00012 0.00017 0.00005 0.00009 0.00084 0.00083 0.00086 0.00092 0.00091 0.00094 0.00011 0.00010 0.00010 0.00010 -0.00049 -0.00047 -0.00003 0.00014 -0.00002 -0.00003 0.00007 -0.00002 0.00000 -0.00003 -0.00002 0.00007 0.00002 0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00006 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00004 -0.00004 0.00003 -0.00010 0.00007 0.00002 0.00000 -0.00002 0.00002 0.00015 -0.00017 0.00003 -0.00002 -0.00001 -0.00002 0.00011 -0.00009 0.00014 -0.00003 -0.00012 0.00015 -0.00007 -0.00008 0.00008 -0.00003 -0.00006 0.00015 -0.00007 -0.00008 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00001 -0.00005 0.00007 -0.00002 -0.00004 0.00006 0.00004 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00003 0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00028 -0.00046 -0.00036 -0.00053 0.00014 -0.00014 -0.00003 -0.00031 0.00009 0.00012 0.00005 0.00009 -0.00046 -0.00017 -0.00042 -0.00013 -0.00028 -0.00024 -0.00032 -0.00028 0.00009 0.00006 0.00018 0.00014 -0.00038 -0.00020 -0.00048 -0.00030 -0.00026 -0.00022 -0.00016 -0.00012 0.00030 0.00028 0.00014 0.00011 0.00032 0.00035 0.00006 0.00008 -0.00012 -0.00006 -0.00016 -0.00010 -0.00010 -0.00002 -0.00014 -0.00006 0.00035 0.00029 0.00043 0.00037 0.00018 0.00019 0.00010 0.00012 -0.00015 -0.00014 -0.00007 -0.00007 0.00044 0.00036 0.00052 0.00045 0.00020 0.00022 0.00012 0.00013 -0.00017 -0.00016 -0.00009 -0.00007 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00007 -0.00003 -0.00007 -0.00004 -0.00004 -0.00005 -0.00005 -0.00002 -0.00006 -0.00004 -0.00008 -0.00007 -0.00007 -0.00004 -0.00004 0.00010 0.00014 0.00007 0.00011 0.00063 0.00065 0.00063 0.00066 0.00068 0.00066 -0.00007 -0.00007 -0.00004 -0.00004 0.00010 0.00014 0.00007 0.00011 0.00069 0.00069 0.00071 0.00073 0.00072 0.00075 2.44368 2.44368 2.44956 2.44957 2.80015 2.80017 2.68484 2.72673 2.77390 2.68485 2.72675 2.77395 2.06403 2.65408 2.65407 2.06401 2.60044 2.06114 2.60044 2.06113 2.76948 2.69950 2.69261 2.76947 2.69950 2.69262 2.07899 2.07898 2.65297 2.06952 2.66245 2.07388 2.65297 2.06953 2.66244 2.07388 2.69179 2.67997 2.86577 2.69180 2.67998 2.86577 2.07278 2.07157 2.07278 2.07157 2.08449 2.09061 2.09084 2.09090 2.08449 2.09055 2.14227 2.05668 2.08406 2.14229 2.05669 2.08403 2.01342 2.10319 2.16645 2.01341 2.10306 2.16659 2.19690 2.04314 2.04314 2.16322 2.00457 2.11514 2.16317 2.00461 2.11515 2.11197 2.08561 2.08560 2.17880 2.01750 2.08658 2.17859 2.01767 2.08662 2.15570 2.07352 2.05397 2.15575 2.07346 2.05397 2.20100 2.08431 1.99752 2.20111 2.08419 1.99753 2.10755 2.09601 2.07962 2.11696 2.07925 2.08698 2.10755 2.09600 2.07963 2.11696 2.07924 2.08699 2.05753 2.10558 2.12007 2.05754 2.10556 2.12008 2.11985 2.08410 2.07923 2.11050 2.08869 2.08399 2.11985 2.08410 2.07923 2.11050 2.08870 2.08398 1.94869 1.94105 1.94021 1.88283 1.88201 1.86559 1.94012 1.94869 1.94113 1.88189 1.86560 1.88295 -2.81704 0.30070 0.34400 -2.82145 -2.81709 0.30082 0.34403 -2.82126 -0.01109 3.13044 3.11436 -0.02729 3.13956 0.02309 0.01477 -3.10170 -0.32992 2.83807 2.79405 -0.32114 -0.01137 3.13028 3.11382 -0.02771 3.13947 0.02319 0.01496 -3.10133 -0.32993 2.83813 2.79375 -0.32138 -3.13070 0.01082 -0.01224 3.12928 -3.13093 0.01074 -0.01231 3.12936 3.12815 -0.04372 -0.04081 3.07051 3.12834 -0.04359 -0.04069 3.07056 -0.01500 -3.12762 3.12690 0.01427 -3.13934 0.00515 0.00195 -3.13675 3.13813 -0.00460 -0.00318 3.13728 -0.01452 -3.12708 3.12731 0.01475 -3.13939 0.00517 0.00197 -3.13666 3.13815 -0.00446 -0.00322 3.13735 -0.00001 -3.14017 3.13871 -0.00145 0.00248 -3.14093 -3.13797 0.00180 -0.00007 -3.14023 3.13859 -0.00157 0.00258 -3.14077 -3.13799 0.00185 -0.00077 3.13939 -3.14024 -0.00008 -0.00045 -3.14023 3.13901 -0.00078 -3.12808 -1.02396 1.05262 0.01571 2.11983 -2.08678 -0.00066 3.13950 -3.13988 0.00029 -0.00058 -3.14043 3.13861 -0.00123 1.05883 -3.12208 -1.01776 -2.08030 0.02197 2.12629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000027 0.003771 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.202511e-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 R51 R52 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 28 29 29 29 30 30 30 5 6 5 6 10 11 9 11 13 9 10 14 31 12 12 32 17 33 18 34 17 19 20 18 21 22 35 36 25 37 26 38 27 39 28 40 25 26 29 27 28 30 41 42 43 44 45 46 47 48 49 50 1.2931 1.2931 1.2962 1.2962 1.482 1.482 1.4208 1.4428 1.4679 1.4208 1.4429 1.4679 1.0922 1.4045 1.4045 1.0922 1.3761 1.0907 1.3761 1.0907 1.4655 1.4285 1.4248 1.4655 1.4285 1.4248 1.1001 1.1001 1.4039 1.0951 1.4089 1.0974 1.4039 1.0951 1.4089 1.0974 1.4244 1.4182 1.5165 1.4244 1.4182 1.5165 1.0969 1.0962 1.0969 1.0962 1.1031 1.1063 1.1064 1.1064 1.1031 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 A84 1 1 3 2 2 4 9 9 11 9 9 10 7 7 8 5 5 8 6 6 7 10 10 11 7 7 17 8 8 18 17 17 19 18 18 21 13 13 15 14 14 16 15 15 25 15 15 26 16 16 27 16 16 28 25 25 26 27 27 28 19 19 23 20 20 23 21 21 24 22 22 24 23 23 23 45 45 46 24 24 24 48 48 49 5 5 5 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 3 10 10 4 11 11 11 13 13 10 14 14 8 31 31 8 12 12 7 12 12 11 32 32 17 33 33 18 34 34 19 20 20 21 22 22 15 35 35 16 36 36 25 37 37 26 38 38 27 39 39 28 40 40 26 29 29 28 30 30 23 41 41 23 42 42 24 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 122.738 117.8416 119.4104 122.7422 117.8456 119.4021 115.3596 120.5037 124.1297 115.3589 120.4878 124.146 125.8717 117.0644 117.0639 123.9448 114.847 121.1941 123.9328 114.8573 121.1961 120.9986 119.5009 119.5005 124.8315 115.5959 119.5557 124.8154 115.6082 119.5594 123.5123 118.8008 117.6869 123.515 118.7977 117.6873 126.1086 119.4253 114.4457 126.1154 119.4174 114.4467 120.7515 120.0951 119.1532 121.2911 119.134 119.5749 120.7514 120.0946 119.1538 121.2909 119.1332 119.5758 117.8879 120.6432 121.4688 117.8884 120.6422 121.4693 121.459 119.4087 119.1322 120.9233 119.6739 119.4027 121.4587 119.409 119.1323 120.9232 119.6748 119.4019 111.6494 111.2147 111.1644 107.878 107.8333 106.8915 111.1592 111.6491 111.2194 107.8265 106.8923 107.8848 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 2 2 4 4 11 11 13 13 9 9 13 13 9 9 11 11 10 10 14 14 9 9 14 14 9 9 10 10 5 5 8 8 6 6 7 7 7 7 33 33 8 8 34 34 19 19 20 20 17 17 20 20 17 17 19 19 21 21 22 22 18 18 22 22 18 18 21 21 15 15 37 37 15 15 38 38 16 16 39 39 16 16 40 40 26 26 29 29 25 25 29 29 25 25 25 26 26 26 28 28 30 30 27 27 30 30 27 27 27 28 28 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 29 29 29 29 29 29 27 27 27 27 28 28 28 28 30 30 30 30 30 8 12 8 12 7 12 7 12 8 31 8 31 6 12 6 12 17 33 17 33 7 31 7 31 5 12 5 12 18 34 18 34 11 32 11 32 10 32 10 32 15 35 15 35 16 36 16 36 13 35 13 35 25 37 25 37 26 38 26 38 14 36 14 36 27 39 27 39 28 40 28 40 23 41 23 41 23 42 23 42 24 43 24 43 24 44 24 44 19 41 19 41 20 42 20 42 45 46 47 45 46 47 21 43 21 43 22 44 22 44 48 49 50 48 49 -161.3882 17.2548 19.7303 -161.6268 -161.4151 17.2434 19.7132 -161.6284 -0.6402 179.3542 178.4369 -1.5687 179.9095 1.3326 0.8702 -177.7068 -18.8865 162.6236 160.106 -18.3839 -0.6567 179.3489 178.3984 -1.596 179.9005 1.3401 0.8844 -177.676 -18.8888 162.6251 160.0795 -18.4066 -179.393 0.6038 -0.7091 179.2878 -179.4077 0.5955 -0.7089 179.2943 179.2369 -2.5015 -2.3288 175.9328 179.2466 -2.4965 -2.323 175.934 -0.8794 -179.2161 179.1335 0.7968 -179.8814 0.2838 0.1058 -179.729 179.8099 -0.2555 -0.1779 179.7567 -0.8568 -179.189 179.1516 0.8195 -179.8857 0.2837 0.106 -179.7246 179.8127 -0.2467 -0.1793 179.7613 0.0015 -179.9164 179.8378 -0.0801 0.1436 -179.9583 -179.7907 0.1074 -0.0015 -179.9194 179.8307 -0.0873 0.149 -179.9492 -179.7913 0.1105 -0.0404 179.8778 -179.9206 -0.0024 -0.0313 -179.9297 179.8478 -0.0506 -179.2616 -58.7059 60.2744 0.8626 121.4183 -119.6013 -0.0336 179.8846 -179.8995 0.0187 -0.0392 -179.9413 179.8254 -0.0766 60.6269 -178.9216 -58.3542 -119.2341 1.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 380.2677999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,17,18,13,14,9,12,23,24,15,16,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:50O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;;;s13s15;s14s16;s15;s15;s16;s16;;;s19s23;s20s23;s21s24;s22s24;s23;s24;s9;s12;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700924 0.000000 2.158221 6.091082 0.000000 6.090543 2.158230 7.037626 0.000000 1.220248 4.937451 1.219032 5.990246 0.000000 4.937193 1.220241 5.990495 1.219030 4.903160 0.000000 4.940691 3.594219 5.036331 2.848230 4.303028 2.540336 0.000000 3.594400 4.940672 2.848020 5.036283 2.540332 4.303011 2.460218 0.000000 4.712098 4.711960 4.236996 4.237111 3.798548 3.798543 1.402713 1.402714 0.000000 2.299870 4.078418 2.324055 4.739016 1.476431 3.754835 2.827933 1.420155 2.421333 0.000000 4.078271 2.299865 4.739165 2.324054 3.754828 1.476443 1.420158 2.827904 2.421317 2.430870 0.000000 2.682849 2.683043 3.545099 3.544898 2.454108 2.454094 2.447726 2.447717 2.790289 1.400675 1.400659 0.000000 6.376723 4.181233 6.474688 2.669903 5.767040 2.988276 1.464025 3.788259 2.482497 4.291749 2.521423 3.798913 0.000000 4.181581 6.376713 2.669430 6.474636 2.988298 5.767027 3.788244 1.464028 2.482476 2.521431 4.291722 3.798920 4.961951 0.000000 8.751760 6.203415 8.618715 4.406567 8.053337 5.083018 3.841864 5.861733 4.480253 6.590094 4.908823 6.187696 2.478565 6.758685 0.000000 6.203883 8.751855 4.405376 8.618556 5.082827 8.053324 5.861787 3.841840 4.480312 4.908721 6.590069 6.187640 6.758830 2.478514 8.143900 0.000000 7.337520 5.249638 7.153074 3.741943 6.601987 4.118241 2.474235 4.416213 3.054792 5.146791 3.646963 4.835295 1.342812 5.366270 1.468105 6.947407 0.000000 5.250158 7.337657 3.740877 7.152884 4.118113 6.601981 4.416266 2.474235 3.054860 3.646899 5.146777 4.835270 5.366396 1.342802 6.947399 1.468116 5.682509 0.000000 9.271128 6.064257 9.433628 4.075264 8.725737 5.012200 4.447797 6.737541 5.378870 7.258386 5.234412 6.611227 3.008064 7.791486 1.406405 9.309721 2.507476 8.038629 0.000000 9.771033 7.551893 9.383713 5.806350 8.962105 6.432780 4.922294 6.617998 5.262623 7.531094 6.117969 7.313604 3.682479 7.282652 1.406588 8.332969 2.482252 7.308178 2.425618 0.000000 6.064330 9.271093 4.073993 9.433391 5.011806 8.725629 6.737624 4.447808 5.379016 5.234204 7.258294 6.611040 7.791697 3.008186 9.309987 1.406403 8.038896 2.507436 10.462288 9.550578 0.000000 7.552558 9.771161 5.805149 9.383602 6.432648 8.962124 6.617973 4.922172 5.262540 6.117875 7.531070 7.313585 7.282702 3.682229 8.332661 1.406575 7.307880 2.482277 9.550001 8.314234 2.425628 0.000000 11.511630 8.480629 11.431585 6.498788 10.854570 7.434571 6.595299 8.654827 7.261530 9.385360 7.555646 8.897229 5.161154 9.486293 2.816098 10.616166 4.284042 9.527599 2.428876 2.427916 11.861507 10.574910 0.000000 8.480914 11.511619 6.497501 11.431428 7.434231 10.854504 8.654856 6.595210 7.261560 7.555442 9.385279 8.897077 9.486453 5.161040 10.616203 2.816074 9.527628 4.284030 11.861262 10.575273 2.428876 2.427920 12.894818 0.000000 10.660291 7.302902 10.812655 5.282792 10.117333 6.300641 5.831981 8.091229 6.715703 8.648273 6.613188 7.996567 4.381410 9.090832 2.429863 10.470559 3.782347 9.255576 1.394038 2.796634 11.670557 10.592087 1.405065 12.930990 0.000000 11.097950 8.579166 10.769402 6.709324 10.322070 7.480838 6.201397 7.991823 6.622701 8.878513 7.332668 8.586638 4.868952 8.658394 2.431113 9.611270 3.766566 8.627588 2.798275 1.394417 10.859937 9.491226 1.404652 11.761257 2.424911 0.000000 7.302941 10.660227 5.281529 10.812438 6.300216 10.117220 8.091304 5.831956 6.715826 6.612956 8.648171 7.996361 9.091049 4.381449 10.470821 2.429848 9.255828 3.782316 11.670546 10.592672 1.394037 2.796642 12.931236 1.405065 12.833760 11.861171 0.000000 8.579729 11.098032 6.708060 10.769302 7.480628 10.322071 7.991812 6.201270 6.622643 7.332528 8.878472 8.586574 8.658481 4.868721 9.611037 2.431094 8.627363 3.766582 10.859426 9.491305 2.798280 1.394423 11.760961 1.404650 11.860646 10.620573 2.424914 0.000000 12.982664 9.797165 12.923463 7.789640 12.341439 8.788147 8.071056 10.140919 8.745172 10.870586 8.997805 10.354379 6.626517 10.951973 4.309017 11.991551 5.776990 10.944825 3.792420 3.799073 13.260692 11.867255 1.492951 14.185833 2.508967 2.519482 14.292694 13.008978 0.000000 9.797374 12.982636 7.788370 12.923329 8.787771 12.341376 10.140977 8.070981 8.745233 8.997589 10.870511 10.354213 10.952181 6.626426 11.991677 4.308995 10.944934 5.776981 13.260519 11.867729 3.792423 3.799075 14.185928 1.492953 14.292523 13.009389 2.508972 2.519476 15.436355 0.000000 5.686273 5.686087 4.930568 4.930780 4.687415 4.687425 2.153692 2.153683 1.093704 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7.371866 9.460796 8.768789 9.918716 5.138489 10.998881 3.451199 9.812517 4.710901 12.286511 11.019225 2.164792 3.905794 13.433281 2.180233 13.411983 12.270206 1.096867 3.429989 14.786763 2.753266 7.282718 9.436205 10.929138 4.603909 8.899693 5.601219 12.488056 10.146860 2.476007 5.003226 14.385888 12.430876 0.000000 10.029595 12.075178 8.206935 11.536873 8.851835 11.154109 8.692103 7.175946 7.376951 8.460938 9.734004 9.624105 9.114289 5.938630 9.317894 3.457480 8.559273 4.659112 10.602448 8.965849 3.917236 2.171645 11.148182 2.177021 11.427468 9.936570 3.432233 1.096235 12.284004 2.768799 6.606076 10.576440 10.112906 6.231528 7.638794 4.694501 11.064958 8.069503 5.012233 2.493302 12.428751 9.878912 4.340598 0.000000 13.827885 11.174819 13.555720 9.149829 13.030551 10.037832 8.810663 10.660689 9.275559 11.565847 9.951108 11.242055 7.413937 11.242183 4.915324 11.589717 6.345682 10.755078 4.645956 4.076274 12.908727 11.228886 2.179642 13.466135 3.476430 2.670218 13.764111 12.211311 1.103063 14.596056 8.626381 12.102202 7.379852 12.267280 6.686878 9.789761 5.601400 4.757202 13.351143 10.280253 3.824798 2.417057 14.780836 12.101508 0.000000 13.625166 10.711703 13.605878 8.543000 12.947866 9.576992 8.629479 10.678964 9.264503 11.467647 9.656741 11.004757 7.183261 11.395369 4.901712 11.930012 6.345758 10.980216 4.202202 4.507647 13.292119 11.625973 2.176679 13.979154 2.870063 3.299689 14.228769 12.695315 1.106305 15.176503 8.729430 11.797913 6.931548 12.452316 6.921622 9.970809 4.943472 5.412891 13.695058 10.640675 2.798122 3.549452 15.264413 12.620050 1.786034 0.000000 13.611360 10.454004 13.600151 8.423866 12.941798 9.415466 8.631395 10.753791 9.345093 11.467960 9.583368 10.939521 7.181751 11.540132 4.899852 12.253128 6.344142 11.254197 4.207918 4.498279 13.543301 12.078092 2.176134 14.380779 2.879704 3.288873 14.524218 13.177009 1.106420 15.607147 8.879992 11.687930 6.920143 12.545723 6.912613 10.329417 4.951983 5.398969 13.859625 11.172725 2.816276 3.532383 15.512203 13.189082 1.785619 1.777467 0.000000 10.457097 13.612177 8.428539 13.598225 9.418545 12.941351 10.752665 8.631848 9.344253 9.584755 11.467688 10.940412 11.538258 7.182477 12.251175 4.899651 11.252555 6.343842 13.540503 12.076869 4.209373 4.496599 14.378448 2.176093 14.521294 13.175550 2.881973 3.286728 15.604527 1.106449 8.878338 11.689379 12.543444 6.921968 10.328490 6.911403 13.856352 11.172411 4.954267 5.396563 15.508786 13.188208 2.820562 3.528950 15.476580 15.977168 16.456201 0.000000 11.177007 13.827899 9.152704 13.553878 10.039781 13.029751 10.659411 8.810617 9.274513 9.951752 11.565233 11.242328 11.240378 7.414043 11.587784 4.915329 10.753200 6.345669 12.906488 11.227315 4.645932 4.076318 13.464201 2.179641 13.761890 12.209740 3.476389 2.670280 14.593986 1.103064 8.624684 12.102890 12.265438 7.380192 9.788005 6.686875 13.348683 10.279063 5.601375 4.757283 14.778444 12.100269 3.824727 2.417156 14.364921 14.972041 15.477002 1.785566 0.000000 10.711060 13.625525 8.543087 13.605375 9.576617 12.947821 10.679130 8.629245 9.264604 9.656358 11.467568 11.004474 11.396180 7.182811 11.932932 4.901880 10.982265 6.346022 13.294453 11.630442 4.200748 4.509272 13.983490 2.176717 14.231837 12.700413 2.867802 3.301787 15.181282 1.106274 8.729725 11.797542 12.452878 6.930372 9.973421 6.922722 13.696375 10.645894 4.941221 5.415235 15.267072 12.626229 2.793850 3.552784 14.978865 15.659000 15.984914 1.777475 1.786086 0.000000 0.1435632 0.0741397 0.0494103 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= 318 318 318 318 318 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 17522 LenP2D= 52410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.23D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 318 318 318 318 318 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1334.30830847006 -1334.44798277347 -0.139674303405 -1324.36939833442 10.078584439053 -1334.35403868815 -9.984640353730 -1333.11498662614 1.239052062002 -1334.96110283518 -1.846116209031 -1334.86862542815 0.092477407027 -1334.98805342550 -0.119427997353 -1335.02083466087 -0.032781235366 -1335.02116563620 -0.000330975332 -1335.02127674570 -0.000111109500 -1335.02128592718 -0.000009181482 -1335.02125112152 0.000034805666 -1335.02126803271 -0.000016911193 -1335.02126139323 0.000006639480 -1335.02126875127 -0.000007358045 -1335.02126915340 -0.000000402126 -1335.02126916615 -0.000000012754 -1335.02126916630 -0.000000000144 -1335.02126916625 0.000000000050 -1335.02126916643 -0.000000000180 -1335.02126917 21 1.330547939900e+03 -8.168058359612e+03 2.974194745941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -9.42564483e-05 -3.05592110e+00 -2.16426711e-02 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 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005368248 0.094632868 -0.022944680 -0.005263279 0.094281556 0.024403503 -0.081010786 -0.043254973 0.037113040 0.080926189 -0.042755928 -0.037868549 0.063148890 -0.035236880 -0.013467195 -0.063177127 -0.035396159 0.012988313 0.012738159 -0.000276713 -0.003688182 -0.012736140 -0.000312916 0.003668900 -0.000005329 -0.004616587 -0.000029702 0.017473804 -0.004826771 0.000145691 -0.017464383 -0.004813934 -0.000208196 0.000008054 0.018223215 0.000130313 -0.001803161 0.016771304 -0.017416681 0.001826432 0.016517196 0.017629378 -0.011678363 0.004323199 0.003121428 0.011678890 0.004355634 -0.003062508 0.007292165 -0.020647716 0.007767370 -0.007311926 -0.020524144 -0.008028806 0.003087252 0.009128088 -0.005849761 -0.004136301 -0.003003829 0.005394951 -0.003079395 0.009055759 0.005956926 0.004120574 -0.002939042 -0.005441337 0.004766125 -0.006192241 -0.000300730 -0.004761976 -0.006191277 0.000253540 0.000934666 0.004259515 -0.002395098 -0.000261456 -0.004289136 0.000823393 -0.000933886 0.004217500 0.002447769 0.000264935 -0.004279087 -0.000874634 0.010698453 -0.006491299 -0.001135029 -0.010700804 -0.006500250 0.001048454 0.000001735 0.000427675 0.000008224 -0.000002507 -0.008885743 -0.000063829 -0.000307937 -0.005238765 0.006252877 0.000296446 -0.005159322 -0.006316616 -0.004300320 0.000795166 0.001173322 0.004310514 0.000808310 -0.001169265 -0.000258052 0.002542386 0.000737524 -0.004658098 -0.001264639 0.001972660 0.000265550 0.002553707 -0.000706921 0.004661118 -0.001244396 -0.001984896 0.004494759 0.001722500 -0.001458643 0.001094608 -0.004987945 0.000867337 -0.004494886 0.001705590 0.001481857 -0.001097420 -0.004977774 -0.000928383 -0.001926723 -0.003413351 0.001475509 0.002015191 0.000571293 -0.003912962 0.003744663 0.001836187 0.001443155 -0.003750419 0.001836652 -0.001446858 0.001925869 -0.003397101 -0.001513852 -0.002022616 0.000552618 0.003907877 0.094632868 0.019121407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.06511406151 -1335.06514652195 -0.000032460434 -1335.06514348283 0.000003039114 -1335.06514675785 -0.000003275022 -1335.06514678620 -0.000000028347 -1335.06514683168 -0.000000045475 -1335.06514683446 -0.000000002789 -1335.06514683548 -0.000000001016 -1335.06514683555 -0.000000000066 -1335.06514683555 -0.000000000006 -1335.06514684 10 1.328643808726e+03 -8.087841734251e+03 2.935284158917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. (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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13277 0.85882 0.99187 0.93106 1.33398 0.89451 1.05658 0.43619 0.19997 0.36106 1.13277 0.85882 0.99188 0.93106 1.33411 0.89602 1.05492 0.43626 0.20130 0.35965 1.13275 0.85885 0.98850 0.93325 0.99414 1.27622 1.02114 0.26295 0.40269 0.35237 1.13275 0.85885 0.98849 0.93326 0.99470 1.27573 1.02111 0.26326 0.40305 0.35172 1.15966 0.83048 0.89258 0.65207 0.97981 0.96371 0.96321 0.16401 0.10017 0.27198 1.15966 0.83048 0.89258 0.65207 0.97987 0.96393 0.96294 0.16413 0.10194 0.27007 1.17440 0.81374 0.75694 0.45835 0.93471 0.90239 0.74914 -0.14383 -0.28832 0.19878 1.17440 0.81374 0.75694 0.45834 0.93472 0.90222 0.74926 -0.14381 -0.28820 0.19846 1.17431 0.81381 0.74377 0.63490 0.90317 0.94827 0.77587 0.17628 0.18790 0.24136 1.17433 0.81382 0.75338 0.44763 0.82642 0.89248 0.86169 -0.04691 -0.16279 0.22243 1.17433 0.81382 0.75338 0.44758 0.82625 0.89234 0.86203 -0.04684 -0.16251 0.22207 1.17435 0.81386 0.75312 0.63210 0.90625 0.99377 0.72496 0.24495 0.16505 0.19439 1.17432 0.81389 0.74633 0.57947 0.91750 0.91864 0.79222 0.12326 0.06981 0.21592 1.17432 0.81389 0.74632 0.57947 0.91747 0.91708 0.79379 0.12321 0.07140 0.21461 1.17436 0.81392 0.75543 0.42514 0.89783 0.90390 0.80244 -0.19611 -0.19310 0.11237 1.17436 0.81392 0.75543 0.42517 0.89790 0.90279 0.80349 -0.19629 -0.18900 0.10843 1.17443 0.81384 0.75656 0.56640 0.90443 0.91963 0.76857 0.10459 0.07039 0.22260 1.17443 0.81384 0.75657 0.56635 0.90452 0.91781 0.77032 0.10441 0.07152 0.22148 1.17438 0.81398 0.75221 0.56968 0.89944 0.93145 0.77881 0.06627 0.18396 0.21251 1.17440 0.81399 0.75365 0.55881 0.92157 0.90267 0.78022 0.18464 0.07992 0.23253 1.17438 0.81398 0.75221 0.56968 0.89954 0.92994 0.78022 0.06620 0.18420 0.21238 1.17440 0.81399 0.75365 0.55880 0.92168 0.90140 0.78139 0.18460 0.08114 0.23133 1.17446 0.81402 0.76132 0.39806 0.89409 0.89653 0.76735 -0.10395 -0.16214 0.12905 1.17446 0.81402 0.76132 0.39806 0.89418 0.89514 0.76863 -0.10406 -0.15879 0.12582 1.17439 0.81400 0.75032 0.56571 0.92213 0.89992 0.79061 0.18468 0.02888 0.22813 1.17439 0.81403 0.75086 0.56096 0.89834 0.92272 0.79173 0.07710 0.21013 0.22510 1.17439 0.81400 0.75033 0.56570 0.92221 0.89871 0.79175 0.18458 0.03040 0.22673 1.17439 0.81403 0.75086 0.56098 0.89843 0.92143 0.79294 0.07695 0.21051 0.22483 1.17419 0.81431 0.72322 0.73374 0.89454 0.91092 0.92842 0.17944 0.21505 0.23086 1.17419 0.81431 0.72322 0.73374 0.89452 0.91080 0.92856 0.17941 0.21482 0.23112 0.51810 0.24929 0.49673 0.17507 0.50827 0.20031 0.50829 0.20030 0.51817 0.26482 0.51817 0.26485 0.51615 0.24266 0.51595 0.25623 0.51615 0.24268 0.51596 0.25623 0.51507 0.24894 0.51602 0.24879 0.51507 0.24894 0.51602 0.24879 0.51092 0.26228 0.50668 0.25750 0.50647 0.25626 0.50644 0.25620 0.51092 0.26228 0.50671 0.25756 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 47 48 49 50 O 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 C H H H H H H H H H H H H H H H H H H H H -0.196791 -0.196774 -0.222852 -0.222908 0.022305 0.022333 0.443714 0.443946 -0.599632 0.217506 0.217541 -0.602780 -0.351359 -0.351542 0.503820 0.503807 -0.301453 -0.301247 -0.382704 -0.402401 -0.382731 -0.402381 0.431226 0.431218 -0.358783 -0.425358 -0.358792 -0.425328 -0.804689 -0.804683 0.232611 0.328191 0.291423 0.291405 0.217012 0.216985 0.241186 0.227820 0.241168 0.227817 0.235988 0.235190 0.235990 0.235192 0.226800 0.235826 0.237271 0.237365 0.226797 0.235736 0.00000 -2.14466384e-03 -4.35477272e+00 -2.99743375e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0055 -11.0687 -0.0762 11.0690 -144.1033 -195.5647 -178.3891 -0.0048 -2.8531 -0.1567 28.5824 -22.8790 -5.7034 -0.0048 -2.8531 -0.1567 -0.8077 -334.8260 -2.4183 -0.0987 -284.4880 -2.7317 -0.0693 1.1038 -3.1731 5.4791 -15151.3596 -9626.5938 -378.2558 0.5087 -9.6004 -3.5076 -36.0405 387.3934 -29.3619 -4288.8386 -3168.1303 -1540.2904 -8.4277 232.9656 1.1065 0 -1335.0651468 4.41E-9 4.154E-5 21.2503146,-17.0100029,-4.2403117,-0.0035783,-2.1211951,-0.1165239 C01 [X(C24H20N2O4)] -0.0021447 -4.3547727 -0.0299743 @ 0.000037589 0.000065914 -0.000027568 -0.000033870 0.000051379 0.000033053 -0.000035700 -0.000080905 0.000022411 0.000064670 -0.000014104 -0.000021598 0.000132841 -0.000124349 -0.000024526 -0.000169789 -0.000113317 0.000004038 -0.000041913 -0.000074191 0.000006225 0.000052055 -0.000054808 -0.000013919 0.000010015 0.000037088 0.000000123 -0.000157014 0.000173055 0.000030542 0.000160223 0.000192452 -0.000028845 0.000012882 -0.000101792 0.000006372 -0.000017884 -0.000015904 -0.000001377 0.000024864 0.000017387 0.000001968 -0.000008602 0.000037234 -0.000006696 0.000007714 0.000036720 0.000006009 0.000014519 -0.000008026 -0.000002263 -0.000029684 -0.000006352 0.000006182 -0.000002436 -0.000012050 0.000009109 0.000021730 -0.000035505 -0.000000076 0.000003033 -0.000012163 -0.000010636 -0.000022000 -0.000034242 0.000000313 0.000006800 -0.000001574 -0.000004634 -0.000006950 -0.000001703 0.000005076 0.000007729 -0.000005175 -0.000007888 -0.000009574 0.000000402 0.000008914 -0.000006887 -0.000005810 0.000008147 0.000008870 0.000000651 -0.000009350 -0.000016438 0.000012914 -0.000006107 0.000016923 0.000012776 0.000007033 0.000004586 0.000005324 0.000002243 0.000001407 0.000032343 -0.000001029 0.000005841 -0.000005537 -0.000000892 -0.000026292 0.000017146 0.000008063 -0.000007489 0.000004155 0.000007419 -0.000001052 0.000006282 -0.000004652 -0.000008056 0.000002567 0.000003608 -0.000001206 0.000002499 0.000000094 0.000006784 0.000001936 -0.000003461 0.000001560 0.000002003 -0.000000459 0.000000284 -0.000003807 0.000001549 -0.000001331 0.000005300 0.000003669 -0.000000476 -0.000003839 -0.000001386 0.000001722 0.000005685 -0.000003686 0.000005033 -0.000003141 -0.000003570 0.000004197 0.000005762 0.000003797 0.000003354 -0.000006636 0.000007240 -0.000003195 -0.000007033 -0.000008041 -0.000004982 -0.000003341 0.000003737 -0.000004405 0.000006327 -0.000004275 380.2677999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,17,18,13,14,9,12,23,24,15,16,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:50O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;;;s13s15;s14s16;s15;s15;s16;s16;;;s19s23;s20s23;s21s24;s22s24;s23;s24;s9;s12;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000276840 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.2677999999997 0 1 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,17,18,13,14,9,12,23,24,15,16,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:50O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;;;s13s15;s14s16;s15;s15;s16;s16;;;s19s23;s20s23;s21s24;s22s24;s23;s24;s9;s12;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22685.inp" -scrdir="/scratch/" chk=000276840-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276840 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 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000044 0.081181 0.024504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.260159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2488.8486304972 340 800 340 105 105 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 50 50 50 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 0 0 0 0 380.2677999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,17,18,13,14,9,12,23,24,15,16,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:50O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;;;s13s15;s14s16;s15;s15;s16;s16;;;s19s23;s20s23;s21s24;s22s24;s23;s24;s9;s12;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616278 0.000000 2.272671 6.101028 0.000000 6.100731 2.272725 7.172887 0.000000 1.293081 4.880400 1.296196 6.026252 0.000000 4.880194 1.293083 6.026380 1.296204 4.853464 0.000000 5.025034 3.700747 5.173082 2.951563 4.352814 2.581774 0.000000 3.700795 5.025281 2.952044 5.172792 2.581966 4.352814 2.530394 0.000000 4.782270 4.782344 4.346758 4.346302 3.821686 3.821559 1.420769 1.420782 0.000000 2.378762 4.099365 2.400672 4.818675 1.482036 3.749974 2.875371 1.442896 2.420037 0.000000 4.099053 2.378808 4.818750 2.400572 3.749874 1.482030 1.442849 2.875356 2.419996 2.444791 0.000000 2.703678 2.703940 3.601088 3.601129 2.432757 2.432887 2.480659 2.480682 2.780213 1.404492 1.404484 0.000000 6.464824 4.344770 6.610996 2.835382 5.820275 3.093825 1.467893 3.850527 2.508088 4.342068 2.571604 3.847146 0.000000 4.345284 6.465220 2.836592 6.610575 3.094498 5.820284 3.850400 1.467921 2.507925 2.571864 4.342057 3.847313 5.008131 0.000000 8.913133 6.637099 8.757700 4.807080 8.144385 5.422947 3.896381 5.869039 4.456410 6.670237 5.090019 6.341426 2.533459 6.678611 0.000000 6.637951 8.913152 4.809088 8.756418 5.423989 8.143831 5.868315 3.896328 4.455801 5.090290 6.669790 6.341425 6.677839 2.533531 7.668075 0.000000 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11.589716 6.345682 10.755078 4.645956 4.076274 12.908726 11.228886 2.179641 13.466135 3.476430 2.670218 13.764111 12.211311 1.103063 14.596056 8.626381 12.102202 7.379852 12.267280 6.686877 9.789762 5.601401 4.757202 13.351144 10.280253 3.824798 2.417057 14.780836 12.101508 0.000000 13.625166 10.711703 13.605878 8.543000 12.947866 9.576992 8.629479 10.678964 9.264502 11.467647 9.656741 11.004758 7.183261 11.395369 4.901712 11.930011 6.345758 10.980216 4.202202 4.507647 13.292119 11.625973 2.176679 13.979154 2.870063 3.299689 14.228768 12.695314 1.106305 15.176503 8.729430 11.797912 6.931548 12.452315 6.921622 9.970809 4.943472 5.412891 13.695058 10.640675 2.798123 3.549451 15.264413 12.620050 1.786034 0.000000 13.611360 10.454004 13.600151 8.423867 12.941798 9.415466 8.631395 10.753791 9.345093 11.467960 9.583368 10.939522 7.181751 11.540132 4.899853 12.253128 6.344143 11.254197 4.207918 4.498280 13.543301 12.078092 2.176135 14.380779 2.879705 3.288872 14.524218 13.177009 1.106420 15.607148 8.879992 11.687930 6.920143 12.545723 6.912613 10.329417 4.951983 5.398969 13.859626 11.172725 2.816277 3.532384 15.512203 13.189082 1.785619 1.777468 0.000000 10.457097 13.612177 8.428538 13.598225 9.418545 12.941350 10.752664 8.631848 9.344253 9.584755 11.467688 10.940412 11.538258 7.182476 12.251175 4.899651 11.252555 6.343841 13.540502 12.076869 4.209372 4.496599 14.378447 2.176093 14.521293 13.175550 2.881972 3.286728 15.604527 1.106448 8.878338 11.689378 12.543443 6.921967 10.328490 6.911403 13.856352 11.172410 4.954266 5.396563 15.508785 13.188207 2.820562 3.528949 15.476579 15.977167 16.456201 0.000000 11.177006 13.827899 9.152703 13.553878 10.039780 13.029751 10.659411 8.810617 9.274513 9.951752 11.565232 11.242327 11.240378 7.414043 11.587784 4.915329 10.753200 6.345669 12.906488 11.227314 4.645931 4.076318 13.464200 2.179641 13.761889 12.209741 3.476388 2.670280 14.593986 1.103064 8.624684 12.102890 12.265437 7.380192 9.788005 6.686874 13.348683 10.279063 5.601375 4.757282 14.778443 12.100269 3.824726 2.417155 14.364921 14.972040 15.477002 1.785566 0.000000 10.711060 13.625525 8.543087 13.605375 9.576617 12.947821 10.679131 8.629246 9.264605 9.656358 11.467568 11.004474 11.396180 7.182811 11.932932 4.901880 10.982265 6.346022 13.294453 11.630442 4.200748 4.509273 13.983490 2.176717 14.231837 12.700414 2.867802 3.301787 15.181282 1.106275 8.729726 11.797542 12.452878 6.930372 9.973422 6.922722 13.696375 10.645894 4.941222 5.415235 15.267072 12.626229 2.793851 3.552784 14.978865 15.659000 15.984915 1.777475 1.786086 0.000000 C24H20N2O4 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 0 0 0 0 380.2677999999997 AuxInfo=1/0/N:29,30,25,26,27,28,19,20,21,22,17,18,13,14,9,12,23,24,15,16,7,8,11,10,6,5,2,4,1,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:50O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s7s8;s5s8;s6s7;s10s11;s7;s8;;;s13s15;s14s16;s15;s15;s16;s16;;;s19s23;s20s23;s21s24;s22s24;s23;s24;s9;s12;s13;s14;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1435632 0.0741397 0.0494103 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= 24310 NPrTT= 125940 LenC2= 17522 LenP2D= 52410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.23D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 318 318 318 318 318 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1334.32905515875 -1334.42356327952 -0.094508120761 -1321.84649720182 12.577066077699 -1334.23243837665 -12.385941174834 -1333.32354618581 0.908892190841 -1335.02967640415 -1.706130218338 -1334.96266692177 0.067009482374 -1335.01421807944 -0.051551157671 -1335.06228466147 -0.048066582029 -1335.06467635368 -0.002391692208 -1335.06492291630 -0.000246562619 -1335.06494782973 -0.000024913428 -1335.06512900630 -0.000181176569 -1335.06504834871 0.000080657588 -1335.06514129716 -0.000092948447 -1335.06514058503 0.000000712123 -1335.06515018281 -0.000009597777 -1335.06515089848 -0.000000715666 -1335.06515105786 -0.000000159384 -1335.06515107211 -0.000000014245 -1335.06515107295 -0.000000000842 -1335.06515107307 -0.000000000118 -1335.06515107308 -0.000000000018 -1335.06515107 23 1.328643795796e+03 -8.087841741166e+03 2.935284163799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 570000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 3.63D+03 4.83D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 1.43D+03 9.43D+00. 150 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 4.16D+00 2.41D-01. 150 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 3.59D-03 4.93D-03. 115 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 7.05D-07 6.90D-05. 23 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 9.48D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 3.44D-14 2.33D-08. 2 vectors produced by pass 7 Test12= 2.47D-14 1.00D-09 XBig12= 1.31D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 743 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 454.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 700.233 -0.045 527.050 -19.582 -0.012 137.111 1372.171 -0.1701316 .013 -88.811 -0.086 249.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8052.300S 2018-03-21T04:42:05.000+01:00 -18.80062 -18.80062 -18.79952 -18.79950 -14.21269 -14.21268 -9.98671 -9.98670 -9.96928 -9.96926 -9.95045 -9.94229 -9.93783 -9.93782 -9.93670 -9.93669 -9.93599 -9.93598 -9.92575 -9.92575 -9.92548 -9.92544 -9.92352 -9.92350 -9.92133 -9.92132 -9.92069 -9.92068 -9.90698 -9.90697 -1.10935 -1.10910 -0.95257 -0.95231 -0.84037 -0.80172 -0.80104 -0.77979 -0.76343 -0.74710 -0.73484 -0.71210 -0.69446 -0.69285 -0.69136 -0.66294 -0.66099 -0.63364 -0.61964 -0.59575 -0.57256 -0.56968 -0.55964 -0.55720 -0.53378 -0.52637 -0.52190 -0.49684 -0.48989 -0.47071 -0.47002 -0.46609 -0.46426 -0.45952 -0.45580 -0.44233 -0.43890 -0.42607 -0.42550 -0.41886 -0.41613 -0.41595 -0.39615 -0.39464 -0.38961 -0.38867 -0.38851 -0.38845 -0.38462 -0.37171 -0.35988 -0.35697 -0.35275 -0.34664 -0.34404 -0.34349 -0.33826 -0.32358 -0.32326 -0.31121 -0.31024 -0.30821 -0.29591 -0.26915 -0.26807 -0.26487 -0.26426 -0.25894 -0.25514 -0.24455 -0.24454 -0.23768 -0.23579 -0.21310 -0.20839 -0.14785 -0.13895 -0.10469 -0.08827 -0.05536 -0.05533 -0.05245 -0.03774 -0.00407 0.00985 0.04091 0.06671 0.06869 0.07352 0.07421 0.07466 0.08701 0.08729 0.08889 0.09340 0.10222 0.10622 0.11091 0.12271 0.12412 0.12969 0.13635 0.13765 0.13987 0.14574 0.15042 0.15285 0.15463 0.15522 0.16118 0.16508 0.16747 0.16751 0.17188 0.17436 0.17696 0.19797 0.20028 0.20708 0.21186 0.22012 0.22060 0.22782 0.23328 0.23340 0.23718 0.23909 0.24238 0.24341 0.25312 0.25436 0.25752 0.25871 0.26154 0.26596 0.28554 0.28825 0.28908 0.28930 0.29780 0.29916 0.29956 0.30638 0.31080 0.31434 0.31579 0.31588 0.32844 0.33164 0.33869 0.33887 0.33930 0.34264 0.34312 0.34641 0.35530 0.35541 0.35714 0.36500 0.36634 0.37214 0.38230 0.38453 0.38542 0.38625 0.38800 0.39124 0.39262 0.40092 0.40323 0.41074 0.41119 0.41797 0.41864 0.42021 0.42439 0.43004 0.43930 0.44449 0.45432 0.46342 0.47594 0.48039 0.48420 0.48674 0.49009 0.49346 0.50107 0.50548 0.51598 0.53618 0.53817 0.54066 0.55580 0.55658 0.56129 0.56549 0.56582 0.57698 0.58527 0.58921 0.59909 0.61747 0.61895 0.62645 0.62882 0.64974 0.65339 0.65867 0.67087 0.67141 0.67423 0.70219 0.70635 0.70841 0.71547 0.73604 0.74253 0.74478 0.75866 0.76157 0.77056 0.79767 0.81754 0.81885 0.83894 0.86832 0.87544 0.88020 0.89703 0.89857 0.90508 0.91244 0.93111 0.94541 0.95010 0.95793 0.97573 0.97859 0.98907 0.99576 0.99708 1.02182 1.02652 1.02947 1.03110 1.04145 1.05096 1.05130 1.06054 1.07382 1.08198 1.08877 1.09445 1.12416 1.12603 1.14114 1.18077 1.18899 1.19229 1.21834 1.25585 1.25897 1.26158 1.27856 1.31877 1.31878 1.33146 1.34038 1.38077 1.38157 1.39626 1.42437 1.43604 1.48397 1.49243 1.57690 1.57829 1.73991 1.75960 22.23693 22.35910 22.38785 22.48715 22.49660 22.52731 22.55579 22.55646 22.56587 22.58044 22.59440 22.62855 22.63462 22.64432 22.66949 22.69037 22.69179 22.70764 22.71584 22.73488 22.75405 22.76264 22.77935 22.79119 31.33067 31.34715 41.44900 41.45437 41.54407 41.56062 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 47 48 49 50 O 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 C H H H H H H H H H H H H H H H H H H H H -0.196794 -0.196775 -0.222848 -0.222904 0.022296 0.022317 0.443588 0.443854 -0.599740 0.217597 0.217661 -0.602763 -0.351330 -0.351514 0.503825 0.503798 -0.301460 -0.301255 -0.382708 -0.402407 -0.382720 -0.402392 0.431249 0.431233 -0.358813 -0.425363 -0.358822 -0.425330 -0.804675 -0.804667 0.232652 0.328187 0.291430 0.291405 0.217021 0.216999 0.241192 0.227825 0.241173 0.227824 0.235995 0.235195 0.235998 0.235196 0.226797 0.235822 0.237264 0.237360 0.226794 0.235731 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 29 30 O 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 C -0.196794 -0.196775 -0.222848 -0.222904 0.022296 0.022317 0.443588 0.443854 -0.367089 0.217597 0.217661 -0.274575 -0.059900 -0.060109 0.503825 0.503798 -0.084440 -0.084256 -0.141516 -0.174582 -0.141547 -0.174569 0.431249 0.431233 -0.122818 -0.190168 -0.122824 -0.190133 -0.104792 -0.104782 0.00000 -3.98761106e-04 -4.35483154e+00 -1.06354333e-05 7.00232940e+02 -4.47484673e-02 5.27049698e+02 -1.95817599e+01 -1.22963473e-02 1.37111066e+02 -3.1882 -0.8734 0.0007 0.0008 0.0010 1.1929 19.1602 21.4299 26.7558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1169 21.3949 26.7423 28.5536 29.3501 31.7978 33.3299 42.8353 43.2121 53.2556 60.9670 85.0025 115.6169 128.9815 155.5208 165.3245 171.6952 179.4345 188.7491 193.7836 232.0819 251.9911 313.5875 314.0760 335.0645 336.8287 348.1941 361.4639 372.6246 379.2953 406.5438 406.7094 438.6193 457.7767 463.6016 475.3085 503.4197 511.2960 536.5543 546.9129 615.1663 616.2163 627.8541 636.6438 636.7394 664.1399 686.8911 715.6749 718.3891 732.6160 734.3367 747.8158 756.6660 766.6142 788.2775 821.6847 824.5098 824.7398 845.6672 845.9002 859.4223 861.7764 889.1300 900.8755 911.4536 960.0831 960.1866 962.0383 982.1346 982.1657 986.5263 986.7260 993.8739 994.9016 1009.7841 1010.0677 1037.0785 1047.1004 1047.1153 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