Gaussian 09 GINC-KIMIK2097 CBGUSER 000132305 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 350.21709999999973 0 1 AuxInfo=1/0/N:27,24,22,23,17,18,15,16,20,21,11,12,9,10,25,8,13,14,19,26,7,1,6,5,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s3s11;s2;s3;s14;s14;s13;s13;s4;s15s19;s16s19;s17;s18;s22s23;s4;s5s6s25;s5;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21525.inp" -scrdir="/scratch/" chk=000132305.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132305 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 16 16 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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 R53 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 27 27 27 8 38 10 13 12 14 19 25 26 27 26 9 11 31 9 10 28 29 30 32 33 12 34 35 36 37 17 18 15 16 20 39 21 40 22 41 23 42 20 21 43 44 24 45 24 46 47 26 48 49 50 51 52 1.4305 0.9725 1.4244 1.3692 1.4215 1.3705 1.361 1.4268 1.3654 1.4313 1.2235 1.4566 1.4567 1.019 1.5305 1.5271 1.0964 1.098 1.098 1.096 1.0978 1.5204 1.0971 1.0959 1.096 1.0983 1.3949 1.3948 1.3949 1.3949 1.3947 1.0864 1.3948 1.0859 1.3948 1.086 1.3949 1.0866 1.3949 1.3949 1.0861 1.0866 1.3948 1.086 1.3948 1.086 1.0861 1.5061 1.097 1.0948 1.0932 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 A89 8 10 12 19 26 9 9 11 1 1 1 9 9 10 7 7 7 8 8 29 2 2 2 8 8 32 7 7 7 12 12 34 3 3 3 11 11 36 2 2 17 3 3 15 14 14 20 14 14 21 13 13 22 13 13 23 4 4 20 15 15 19 16 16 19 17 17 24 18 18 24 22 22 23 4 4 4 26 26 48 5 5 6 5 5 5 50 50 51 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 25 25 25 26 26 26 27 27 27 27 27 27 38 13 14 25 27 11 31 31 9 10 28 10 28 28 8 29 30 29 30 30 8 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 17 18 18 15 16 16 20 39 39 21 40 40 22 41 41 23 42 42 20 21 21 19 43 43 19 44 44 24 45 45 24 46 46 23 47 47 26 48 49 48 49 49 6 25 25 50 51 52 51 52 52 107.5784 116.6942 116.7986 117.0775 115.4847 110.9481 110.1675 109.0685 108.1965 108.5649 106.7224 113.338 110.2435 109.5387 112.0812 111.1597 109.8653 109.84 108.1165 105.5264 108.8407 108.881 111.4879 110.7669 107.5578 109.3093 110.6751 109.4745 110.5499 108.68 109.1168 108.2886 108.7389 109.1828 112.0581 109.5496 108.055 109.2235 120.0092 119.993 119.9979 120.0039 119.9959 120.0002 119.9996 120.268 119.7308 119.9991 122.3261 117.6526 120.0052 122.3569 117.614 119.9995 120.2903 119.71 119.9946 120.0077 119.9977 120.0042 117.6837 122.2912 119.9991 119.7099 120.2899 119.9941 120.0405 119.9643 119.9957 119.9966 120.0077 120.0076 119.9978 119.9946 108.8458 111.6816 109.1422 106.5731 108.8589 111.6405 126.0659 108.9735 124.9606 108.1208 110.2506 110.2466 108.7201 108.7241 110.7111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 13 13 13 10 10 14 14 14 12 12 25 25 19 19 19 27 27 26 26 26 11 11 11 31 31 31 9 9 9 31 31 31 1 1 1 10 10 10 28 28 28 1 1 1 9 9 9 28 28 28 7 7 7 34 34 34 35 35 35 2 2 18 18 2 2 17 17 3 3 16 16 3 3 15 15 14 14 39 39 14 14 40 40 13 13 41 41 13 13 42 42 4 4 21 21 4 4 20 20 17 17 45 45 18 18 46 46 4 4 48 48 49 49 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 25 25 8 8 8 10 10 10 13 13 12 12 12 14 14 19 19 25 25 25 26 26 27 27 27 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 26 9 10 28 8 32 33 17 18 11 36 37 15 16 20 21 26 48 49 6 25 50 51 52 8 29 30 8 29 30 12 34 35 12 34 35 7 29 30 7 29 30 7 29 30 2 32 33 2 32 33 2 32 33 3 36 37 3 36 37 3 36 37 22 41 22 41 23 42 23 42 20 39 20 39 21 40 21 40 19 43 19 43 19 44 19 44 24 45 24 45 24 46 24 46 15 43 15 43 16 44 16 44 23 47 23 47 22 47 22 47 5 6 5 6 5 6 -175.9165 60.6959 -57.292 149.2927 -89.8672 30.8107 29.996 -149.9624 -150.9199 89.5982 -31.5408 150.0059 -29.998 29.9971 -150.0333 150.6611 33.2712 -90.6525 0.0118 -179.9612 179.9925 61.2629 -61.2754 177.5891 54.2385 -62.1878 56.7069 -66.6437 176.93 -178.2343 -58.4624 60.7486 -56.7053 63.0665 -177.7224 -178.3555 -54.2655 60.4089 -57.9028 66.1872 -179.1384 65.282 -170.6281 -55.9536 78.8634 -40.8113 -160.2114 -41.3802 -161.0549 79.545 -164.9521 75.3733 -44.0269 59.2625 178.5152 -62.5872 -60.9851 58.2676 177.1652 -178.8749 -59.6222 59.2754 -179.9542 1.8644 0.0042 -178.1772 179.9584 0.1115 0.0 -179.8469 -179.9968 -0.4553 0.0071 179.5486 179.9924 -1.7618 -0.0114 178.2343 -0.0042 178.3741 -179.5481 -1.1699 0.0128 179.6224 -178.3137 1.2959 -0.0074 -179.6335 178.2588 -1.3672 -0.0009 -179.9306 179.8468 -0.0828 179.9752 1.674 0.0056 -178.2956 -179.9795 0.4132 -0.0099 -179.6172 0.0065 -179.958 179.6328 -0.3316 -0.0023 179.9621 179.9273 -0.1082 178.9099 -1.0634 -60.5012 119.5254 60.046 -119.9274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 17322 LenP2D= 52011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.83D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00194 0.00347 0.00402 0.00409 0.00518 0.00595 0.00982 0.01172 0.01277 0.01436 0.01856 0.01937 0.02053 0.02132 0.02143 0.02152 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02163 0.02164 0.02177 0.02190 0.02217 0.02233 0.02256 0.02413 0.02505 0.04143 0.04424 0.04589 0.04661 0.04887 0.05491 0.05593 0.05645 0.05759 0.05831 0.06005 0.06598 0.07418 0.07662 0.08954 0.09090 0.10217 0.10754 0.10999 0.11107 0.11237 0.11566 0.12631 0.12867 0.13508 0.13599 0.14189 0.15121 0.15552 0.15991 0.15997 0.16000 0.16001 0.16009 0.16014 0.16032 0.16041 0.16057 0.16086 0.16567 0.17154 0.20023 0.20509 0.21842 0.21996 0.22010 0.22019 0.22120 0.22271 0.22471 0.22603 0.23060 0.23424 0.23512 0.23997 0.24700 0.24970 0.25073 0.25440 0.25641 0.26321 0.28956 0.29442 0.30165 0.30481 0.31532 0.32216 0.33618 0.33912 0.33924 0.33954 0.33978 0.34071 0.34092 0.34134 0.34199 0.34246 0.34311 0.34330 0.34444 0.34516 0.35164 0.35217 0.35234 0.35239 0.35271 0.35278 0.35298 0.35400 0.35543 0.35866 0.37488 0.38181 0.41162 0.41551 0.41828 0.42181 0.42350 0.42431 0.42728 0.43495 0.44459 0.46341 0.46426 0.46489 0.46508 0.46559 0.46666 0.46891 0.48345 0.50627 0.51729 0.52253 0.52885 0.53189 0.93040 RFO step: Lambda=-8.20044384D-09. 1 2 3 0.00198003 0.00000382 0.00000000 0.00000329 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A85 A86 A87 A88 A89 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 2.78026 1.87165 2.77521 2.65536 2.78808 2.65964 2.67062 2.74047 2.64721 2.80342 2.34870 2.79499 2.78914 1.94712 2.91346 2.90148 2.10355 2.09971 2.08835 2.10043 2.09620 2.88612 2.11134 2.09378 2.09627 2.09488 2.67895 2.67905 2.67070 2.68163 2.66453 2.06785 2.66288 2.06656 2.67415 2.06729 2.66142 2.06821 2.67979 2.66939 2.06748 2.06747 2.66748 2.07117 2.67863 2.07077 2.06923 2.88260 2.09723 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0.00003 -0.00003 -0.00001 -0.00007 -0.00002 0.00002 0.00002 0.00006 -0.00006 -0.00004 -0.00003 -0.00001 0.00008 0.00005 0.00002 -0.00001 0.00070 0.00081 0.00071 0.00082 0.00072 0.00083 -0.00006 -0.00001 0.00001 -0.00001 0.00008 0.00001 0.00000 -0.00004 0.00006 0.00004 -0.00004 -0.00005 -0.00002 -0.00003 0.00003 -0.00006 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00005 0.00003 -0.00004 0.00000 -0.00002 0.00018 0.00015 0.00005 0.00004 0.00014 -0.00004 -0.00005 -0.00007 -0.00003 -0.00003 0.00003 0.00004 0.00003 -0.00005 -0.00003 0.00005 -0.00004 0.00008 0.00005 -0.00009 -0.00006 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00006 0.00000 0.00002 0.00002 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00009 -0.00002 0.00010 -0.00014 -0.00004 0.00002 -0.00008 0.00007 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00004 -0.00352 -0.00357 -0.00360 -0.00076 -0.00069 -0.00073 0.00018 0.00013 0.00056 0.00058 0.00056 -0.00027 -0.00038 -0.00101 -0.00088 0.00158 0.00140 0.00141 0.00045 0.00082 0.00000 0.00002 -0.00001 0.00126 0.00122 0.00120 0.00092 0.00088 0.00087 -0.00023 -0.00022 -0.00020 0.00014 0.00016 0.00018 -0.00068 -0.00064 -0.00068 -0.00050 -0.00046 -0.00051 -0.00062 -0.00058 -0.00063 -0.00060 -0.00061 -0.00052 -0.00072 -0.00073 -0.00064 -0.00058 -0.00059 -0.00050 0.00010 0.00002 0.00012 0.00007 -0.00001 0.00008 0.00007 -0.00001 0.00008 0.00002 0.00006 0.00007 0.00011 -0.00001 0.00001 -0.00005 -0.00003 -0.00006 0.00001 0.00004 0.00012 0.00002 0.00001 -0.00009 -0.00011 0.00006 0.00018 -0.00002 0.00010 0.00004 0.00005 0.00006 0.00007 0.00000 -0.00001 -0.00005 -0.00005 -0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00010 -0.00011 -0.00023 -0.00007 -0.00008 0.00006 0.00005 -0.00007 -0.00003 -0.00006 -0.00003 0.00008 0.00005 0.00003 0.00000 0.00374 0.00412 0.00392 0.00430 0.00384 0.00423 2.78020 1.87164 2.77522 2.65535 2.78816 2.65965 2.67061 2.74042 2.64727 2.80346 2.34865 2.79494 2.78912 1.94709 2.91349 2.90142 2.10356 2.09970 2.08836 2.10046 2.09619 2.88612 2.11133 2.09378 2.09627 2.09487 2.67895 2.67906 2.67070 2.68163 2.66455 2.06785 2.66288 2.06657 2.67416 2.06728 2.66141 2.06821 2.67977 2.66940 2.06748 2.06747 2.66747 2.07117 2.67864 2.07077 2.06923 2.88264 2.09719 2.09752 2.07613 2.08421 2.08410 1.91243 2.05586 2.05725 2.03588 2.01684 2.00573 1.93544 1.91053 1.83155 1.97742 1.92901 1.97858 1.90227 1.84551 1.93423 1.98590 1.90238 1.88105 1.88102 1.87568 1.90058 1.91901 1.91878 1.92794 1.90021 1.89727 1.92176 1.98063 1.90192 1.89575 1.88933 1.87188 1.85484 1.91733 1.91392 1.93539 1.92354 1.91791 2.17167 2.01166 2.09985 2.01980 2.17247 2.09091 2.10311 2.07250 2.10758 2.08974 2.11599 2.07746 2.08102 2.11661 2.08554 2.08946 2.07063 2.12308 2.17903 2.01008 2.09407 2.08729 2.07346 2.12243 2.10125 2.11209 2.06984 2.10977 2.07903 2.09438 2.10432 2.08353 2.09534 2.08195 2.10067 2.10056 1.88789 1.95060 1.95026 1.89656 1.89495 1.88228 2.16630 1.87614 2.24074 1.82876 1.92332 1.92380 1.94031 1.94053 1.90628 -3.12695 0.98890 -1.07866 -3.08817 -0.97362 1.11456 -0.04878 3.09584 -3.08774 1.10065 -1.00891 3.09785 -0.04842 -0.00248 3.13861 -3.13703 1.05905 -1.05212 0.00258 -3.13712 -3.13723 1.05726 -1.04802 -2.76530 1.39489 -0.69798 1.33980 -0.78320 -2.87607 3.13493 -1.01917 1.06516 -0.95717 1.17192 -3.02694 -3.02781 -0.84437 1.17515 -0.86120 1.32224 -2.94143 1.18893 -2.91081 -0.89129 1.22480 -0.88428 -2.96638 -0.86014 -2.96922 1.23186 -2.94311 1.23100 -0.85111 1.11260 -3.08755 -0.95992 -1.06603 1.01700 -3.13855 -3.09310 -1.01007 1.11756 -3.13908 -0.00491 -0.00066 3.13350 3.13891 -0.00735 0.00021 3.13714 3.13712 -0.00693 -0.00003 3.13911 -3.13720 0.00427 -0.00046 3.14101 0.00064 3.14023 -3.13845 0.00114 0.00035 -3.14092 -3.14112 0.00079 0.00032 3.13982 -3.13398 0.00552 0.00059 3.13928 -3.13619 0.00250 3.14032 0.00078 -0.00075 -3.14029 -3.14086 0.00042 0.00025 3.14154 0.00047 -3.14054 -3.13901 0.00316 -0.00093 3.14008 -3.13960 0.00141 -3.12982 0.01377 -1.00900 2.13459 1.03391 -2.10569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.012961 0.001980 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.844456e-08 Optimization completed on the basis of negligible forces. -- 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 R53 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 27 27 27 8 38 10 13 12 14 19 25 26 27 26 9 11 31 9 10 28 29 30 32 33 12 34 35 36 37 17 18 15 16 20 39 21 40 22 41 23 42 20 21 43 44 24 45 24 46 47 26 48 49 50 51 52 1.4713 0.9904 1.4686 1.4052 1.4754 1.4074 1.4132 1.4502 1.4008 1.4835 1.2429 1.479 1.4759 1.0304 1.5417 1.5354 1.1132 1.1111 1.1051 1.1115 1.1093 1.5273 1.1173 1.108 1.1093 1.1086 1.4176 1.4177 1.4133 1.4191 1.41 1.0943 1.4091 1.0936 1.4151 1.094 1.4084 1.0944 1.4181 1.4126 1.0941 1.0941 1.4116 1.096 1.4175 1.0958 1.095 1.5254 1.1098 1.1099 1.0986 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 A89 8 10 12 19 26 9 9 11 1 1 1 9 9 10 7 7 7 8 8 29 2 2 2 8 8 32 7 7 7 12 12 34 3 3 3 11 11 36 2 2 17 3 3 15 14 14 20 14 14 21 13 13 22 13 13 23 4 4 20 15 15 19 16 16 19 17 17 24 18 18 24 22 22 23 4 4 4 26 26 48 5 5 6 5 5 5 50 50 51 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 25 25 25 26 26 26 27 27 27 27 27 27 38 13 14 25 27 11 31 31 9 10 28 10 28 28 8 29 30 29 30 30 8 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 17 18 18 15 16 16 20 39 39 21 40 40 22 41 41 23 42 42 20 21 21 19 43 43 19 44 44 24 45 45 24 46 46 23 47 47 26 48 49 48 49 49 6 25 25 50 51 52 51 52 52 109.5712 117.7904 117.8739 116.6475 115.5577 114.9099 110.8839 109.4621 104.9376 113.2898 110.5265 113.3671 108.9962 105.7417 110.825 113.7818 108.996 107.7743 107.7777 107.4703 108.8925 109.9536 109.9332 110.4595 108.8791 108.7087 110.1093 113.4794 108.9728 108.6189 108.2513 107.2505 106.2762 109.8584 109.6594 110.8883 110.2097 109.8848 124.4262 115.2592 120.3143 115.7256 124.4739 119.8 120.4989 118.7441 120.7568 119.7333 121.2357 119.031 119.2322 121.2699 119.4965 119.7167 118.6386 121.6441 124.8505 115.1685 119.9809 119.5937 118.8011 121.6051 120.3932 121.0137 118.5931 120.8813 119.1202 119.9983 120.5681 119.377 120.0547 119.2872 120.3586 120.3542 108.1676 111.756 111.743 108.6593 108.5807 107.8494 124.1192 107.4999 128.3808 104.7808 110.1981 110.2272 111.1724 111.1836 109.2196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 13 13 13 10 10 14 14 14 12 12 25 25 19 19 19 27 27 26 26 26 11 11 11 31 31 31 9 9 9 31 31 31 1 1 1 10 10 10 28 28 28 1 1 1 9 9 9 28 28 28 7 7 7 34 34 34 35 35 35 2 2 18 18 2 2 17 17 3 3 16 16 3 3 15 15 14 14 39 39 14 14 40 40 13 13 41 41 13 13 42 42 4 4 21 21 4 4 20 20 17 17 45 45 18 18 46 46 4 4 48 48 49 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 25 8 8 8 10 10 10 13 13 12 12 12 14 14 19 19 25 25 25 26 26 27 27 27 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 9 10 28 8 32 33 17 18 11 36 37 15 16 20 21 26 48 49 6 25 50 51 52 8 29 30 8 29 30 12 34 35 12 34 35 7 29 30 7 29 30 7 29 30 2 32 33 2 32 33 2 32 33 3 36 37 3 36 37 3 36 37 22 41 22 41 23 42 23 42 20 39 20 39 21 40 21 40 19 43 19 43 19 44 19 44 24 45 24 45 24 46 24 46 15 43 15 43 16 44 16 44 23 47 23 47 22 47 22 47 5 6 5 6 5 -178.9592 56.8642 -61.5968 -176.8955 -55.7449 63.9017 -2.8053 177.3711 -176.9465 63.029 -57.8381 177.509 -2.7525 -0.084 179.8797 -179.8291 60.5992 -60.3623 0.1218 -179.7907 -179.7498 60.5752 -60.0465 -158.5119 79.8517 -40.06 76.7118 -44.9246 -164.8364 179.6314 -58.3813 61.0404 -54.8503 67.1371 -173.4412 -173.4419 -48.3423 67.3702 -49.3144 75.7852 -168.5024 68.1566 -166.7438 -51.0313 70.2101 -50.6305 -169.9316 -49.2415 -170.0822 70.6168 -168.5946 70.5647 -48.7364 63.7415 -176.9049 -55.0057 -61.0832 58.2704 -179.8305 -177.2258 -57.8722 64.0269 -179.857 -0.2849 -0.0417 179.5303 179.8468 -0.4217 0.0153 179.7468 179.7472 -0.3975 -0.0044 179.8509 -179.7497 0.2441 -0.0212 179.9726 0.0333 179.912 -179.819 0.0596 0.0177 -179.9648 -179.9762 0.0413 0.0184 179.899 -179.5614 0.3192 0.035 179.8659 -179.6882 0.1427 179.9253 0.0502 -0.0368 -179.9119 -179.9543 0.0286 0.0113 179.9942 0.031 -179.9378 -179.8486 0.1826 -0.0579 179.9109 -179.8877 0.0811 -179.5396 0.5528 -58.0355 122.0568 59.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.21709999999973 AuxInfo=1/0/N:27,24,22,23,17,18,15,16,20,21,11,12,9,10,25,8,13,14,19,26,7,1,6,5,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s3s11;s2;s3;s14;s14;s13;s13;s4;s15s19;s16s19;s17;s18;s22s23;s4;s5s6s25;s5;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3061652 0.0704992 0.0619651 -18.75500 -13.97306 -10.03415 -9.96911 -9.96253 -9.95512 -9.95473 -9.95468 -9.95315 -9.95204 -9.94473 -9.91607 -9.90767 -9.90644 -9.90506 -9.90292 -9.90142 -9.90106 -9.90023 -9.89936 -9.89905 -9.89871 -1.04030 -0.99516 -0.99366 -0.98585 -0.95593 -0.94554 -0.83360 -0.78576 -0.78344 -0.72663 -0.71725 -0.69695 -0.68588 -0.68483 -0.67190 -0.65999 -0.63534 -0.61852 -0.57569 -0.56099 -0.55696 -0.55174 -0.53850 -0.52396 -0.51610 -0.50103 -0.49629 -0.47755 -0.47200 -0.46490 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22.53833 22.56216 22.58097 22.59440 22.60403 22.63123 22.64354 22.64489 22.65781 22.68017 22.71596 22.79188 22.80461 31.54033 41.49644 41.52231 41.52342 41.56162 41.58245 41.59937 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 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-0.01113 0.01067 -0.00385 -0.02681 -0.00714 0.02387 0.02064 -0.05706 0.05944 0.01248 -0.01098 0.02419 0.00522 -0.00201 0.01591 -0.00670 0.00021 0.10665 0.00804 0.00001 0.00258 -0.00532 0.13533 0.01654 0.01253 0.01509 -0.00736 0.00057 0.00083 0.00001 0.00003 -0.00586 -0.00116 -0.12542 -0.01316 -0.06067 0.00141 -0.02397 0.00226 0.11500 0.02908 0.27578 -0.46222 -0.11361 0.06091 -1.07858 0.18871 0.22881 0.17152 0.09752 -0.12871 -0.03103 0.07705 -0.12943 0.04281 -0.08351 0.00253 -0.04283 -0.04717 0.07020 -0.00456 0.06758 -0.17744 -0.55820 1.56985 -0.25855 0.00397 0.22297 -0.70326 -0.06161 0.43595 -0.49262 -0.09716 0.05323 -0.12092 -0.00348 0.10236 0.01759 -0.07684 0.07379 -0.01579 -0.27263 0.09052 -0.10126 -0.26362 -0.01847 0.05540 0.06671 0.05790 0.02670 -0.05503 -0.31426 -0.03161 0.14642 -0.07578 -0.03501 -0.02550 0.04986 -0.09261 -0.07911 -0.09206 -0.09544 -0.12723 0.13395 -0.02111 -0.07283 -0.04250 -0.03820 0.06399 -0.13411 0.01122 0.06978 0.02811 0.08648 -0.12375 0.09685 0.02749 -0.02857 -0.07461 0.17671 -0.08018 -0.12582 -0.01368 -0.19582 -0.00934 0.02940 -0.12624 0.07275 0.06738 0.07617 -0.18142 -0.04183 0.01811 0.08672 0.00757 0.01867 0.07908 -0.05582 -0.08022 0.11358 -0.05594 -0.05643 -0.22070 -0.14961 -0.04279 -0.05398 0.09758 -0.03563 0.06017 -0.07976 0.12297 -0.01644 0.02255 -0.05834 -0.24663 -0.32706 -0.61754 -0.04681 0.13838 0.08445 -0.17057 0.17462 -0.17129 -0.27207 0.21688 -0.18322 -1.29071 -0.28486 0.18777 0.13914 0.06467 0.03361 -0.03263 0.20036 -0.05541 0.02124 -0.04624 -0.27843 0.18167 0.25239 -0.40233 0.15040 0.22961 -0.31675 -0.14599 -0.26211 -0.32865 0.11329 0.11016 1.70065 1.01594 0.24649 0.12411 0.08695 -0.49831 -0.06634 -0.59969 -0.33970 -0.27617 -0.07460 0.20629 -0.01603 0.01169 0.06488 0.05103 -0.19104 0.06673 0.09637 0.14060 0.12028 0.05042 -0.08593 -0.09759 0.05767 -0.28961 -0.00076 -0.00574 0.04156 0.01166 0.01751 0.34854 0.40049 -0.06379 0.05481 -0.00636 -0.04584 -0.00168 0.00875 0.02289 -0.00236 -0.17759 -0.00672 0.00264 0.00238 0.00123 0.00451 -0.01472 -0.00153 -0.00006 -0.00306 0.00006 0.00022 0.00039 -0.00235 -0.00027 -0.00447 0.00012 0.06157 0.00000 -0.00039 0.00447 0.00070 -0.00394 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.3836 2.8902 1.2332 3.4334 -162.7871 -151.0201 -147.0996 -22.0169 12.9727 10.5903 -9.1515 2.6155 6.5360 -22.0169 12.9727 10.5903 -308.4262 -35.5813 13.9081 -20.7273 183.4852 59.9810 48.6761 18.2440 -19.9452 14.2753 -15848.2445 -3544.4369 -949.7196 -1034.2148 420.9056 -0.8364 76.0933 75.0709 -38.7281 -3503.4461 -2601.0213 -757.5311 185.0520 5.5415 55.8506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.21709999999973 AuxInfo=1/0/N:27,24,22,23,17,18,15,16,20,21,11,12,9,10,25,8,13,14,19,26,7,1,6,5,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s3s11;s2;s3;s14;s14;s13;s13;s4;s15s19;s16s19;s17;s18;s22s23;s4;s5s6s25;s5;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2426103 0.0614646 0.0509647 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= 299 300 300 300 300 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 16296 LenP2D= 48489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.20D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 301 301 301 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1281.04308784555 -1281.06381536834 -0.020727522793 -1281.35403442630 -0.290219057952 -1280.94952107101 0.404513355282 -1281.46553389736 -0.516012826349 -1281.49795501905 -0.032421121683 -1281.50072052046 -0.002765501410 -1281.50085585507 -0.000135334617 -1281.50086052371 -0.000004668633 -1281.50084219259 0.000018331116 -1281.50084263329 -0.000000440696 -1281.50084291556 -0.000000282270 -1281.50084311386 -0.000000198304 -1281.50084316761 -0.000000053746 -1281.50084317181 -0.000000004205 -1281.50084317195 -0.000000000140 -1281.50084317202 -0.000000000064 -1281.50084317 17 1.277332105064e+03 -7.773754306811e+03 2.825457495358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 2818572288 MDV= 1499291475 LenX= 1499291475 LenY= 1499188634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.44364405e-01 1.13707658e+00 4.85192763e-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 47 48 49 50 51 52 8 8 8 8 8 8 7 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 1 1 1 1 1 0.027349664 -0.010960096 -0.017063833 0.014209523 -0.011937012 -0.022640322 0.018469966 0.028508859 -0.001585744 -0.031722806 -0.018899186 0.006628284 0.014039748 0.019246754 0.001327345 -0.024095750 -0.024308485 -0.002997655 -0.002614280 -0.006185738 0.013844749 -0.004113217 0.002284840 -0.000630127 0.009658020 -0.001424398 0.005134454 -0.006168727 -0.013314388 0.013317572 -0.007531886 0.004855696 -0.003197403 0.015401449 -0.023921930 -0.002133963 -0.005352050 0.007938042 0.004560016 -0.007141125 -0.003589941 0.000045300 0.007038944 0.010361295 -0.000207607 -0.012277602 -0.010464387 0.000502828 -0.006415666 0.011153260 0.014241863 0.006649485 -0.007371344 -0.014858651 0.013454453 0.005593345 -0.003580966 0.013082426 0.010371578 -0.001080249 -0.006565047 -0.010849064 0.000151235 -0.004158168 0.004640170 0.003824906 0.000359287 -0.000256022 -0.007133179 -0.012865326 0.010651554 -0.003302765 -0.001314898 0.004064791 0.002270766 0.021060305 -0.002326748 0.005666016 -0.023646574 0.006136234 -0.002439933 -0.013093149 -0.003740251 0.006591605 0.007756237 0.008093649 -0.005823070 0.000943260 -0.005655687 0.003345690 -0.007560662 0.006827816 -0.001095408 0.003137764 0.002828226 0.009624725 -0.008295109 0.003732417 0.001868395 0.005232058 0.001182592 -0.014667430 0.002267505 -0.005973971 0.000877602 -0.001519185 -0.007508859 -0.006516779 -0.004907986 -0.000877723 0.005176294 0.008928245 0.007114681 0.011491743 0.005748955 0.003181445 -0.000932912 0.003560837 -0.003683471 -0.002075484 0.003528596 -0.002575783 0.004792498 0.003877836 -0.004619414 -0.001724476 -0.003284119 0.004027722 0.002374560 -0.005542609 -0.002120246 0.000655757 -0.002366792 0.003811342 0.004808362 -0.001312353 -0.000644348 -0.006033465 -0.004738963 0.004088919 -0.001883668 0.006316758 0.006763315 -0.002366135 0.001945518 0.010829649 0.003334094 0.003103655 0.005768810 0.000247480 -0.004527874 -0.005424168 0.002574258 -0.003988568 -0.005424345 -0.003307172 0.031722806 0.009343888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1281.53856411662 -1281.53864283605 -0.000078719424 -1281.53877172851 -0.000128892467 -1281.53877157383 0.000000154682 -1281.53877205406 -0.000000480226 -1281.53877234067 -0.000000286615 -1281.53877246251 -0.000000121839 -1281.53877246448 -0.000000001972 -1281.53877246482 -0.000000000337 -1281.53877246486 -0.000000000036 -1281.53877246 10 1.275426459504e+03 -7.522723753555e+03 2.701340667004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 2818572288 MDV= 1499291475 LenX= 1499291475 LenY= 1499188634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815577 -18.794615 -18.790966 -18.787774 -18.771105 -18.760030 -13.977268 -10.038819 -9.975760 -9.964091 -9.961761 -9.960024 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0.090795 0.095611 0.096869 0.099537 0.103531 0.106403 0.109247 0.115964 0.120913 0.127815 0.132986 0.134505 0.141605 0.143293 0.149987 0.151495 0.157254 0.159822 0.161160 0.162638 0.166234 0.170560 0.171506 0.176799 0.178648 0.179354 0.182822 0.189665 0.191800 0.199348 0.205825 0.208643 0.212713 0.217986 0.222456 0.228930 0.231589 0.239215 0.241478 0.249124 0.258166 0.261648 0.269925 0.271356 0.274243 0.278280 0.280613 0.287755 0.288150 0.297025 0.305670 0.310395 0.312655 0.318463 0.321678 0.324551 0.330533 0.334719 0.338565 0.343206 0.350641 0.354866 0.360084 0.363357 0.365463 0.369291 0.370854 0.376985 0.386663 0.387066 0.393427 0.396861 0.400535 0.402979 0.405265 0.410016 0.411697 0.416299 0.420524 0.421665 0.427982 0.436767 0.438581 0.439782 0.449546 0.453880 0.464688 0.475536 0.481214 0.486670 0.490466 0.495262 0.497164 0.503292 0.510079 0.524058 0.549300 0.596685 0.599066 0.602189 0.617911 0.623157 0.630727 0.633825 0.640160 0.646524 0.653011 0.656526 0.665561 0.666889 0.694861 0.707253 0.711021 0.720829 0.741873 0.768083 0.784197 0.790875 0.794685 0.798606 0.827450 0.833049 0.837596 0.843738 0.853106 0.861635 0.867162 0.879059 0.890264 0.896588 0.908740 0.913061 0.915344 0.925274 0.934710 0.936504 0.950832 0.954857 0.966543 0.980371 1.000114 1.007620 1.020440 1.031597 1.033499 1.034769 1.041770 1.047073 1.073111 1.074130 1.083297 1.089774 1.093633 1.102322 1.109801 1.128667 1.139345 1.152392 1.158754 1.174713 1.179615 1.200503 1.213320 1.243070 1.264773 1.288465 1.296550 1.311579 1.320874 1.331079 1.356663 1.407535 1.482780 1.492027 1.589706 1.634636 1.690102 1.726282 1.766211 1.834244 1.848299 22.276253 22.281494 22.397022 22.480757 22.493050 22.522321 22.523996 22.530263 22.553914 22.573721 22.581494 22.594191 22.617719 22.621232 22.631736 22.651129 22.671292 22.704279 22.770369 22.775438 31.520567 41.489185 41.507265 41.519647 41.550063 41.575483 41.583934 29.116265 29.115932 29.115908 29.116194 29.116968 29.118488 22.048993 15.956488 15.956918 15.957131 15.956934 15.956943 15.958690 15.957959 15.959020 15.958253 15.957872 15.957835 15.954983 15.954958 15.956090 15.956281 15.955080 15.954205 15.954582 15.954753 15.956264 2.484625 2.538041 2.504917 2.516787 2.836188 2.540295 1.765564 1.585342 1.543212 1.648626 1.668800 1.677007 1.618374 1.619123 1.764101 1.737814 1.747886 1.627588 1.532761 1.500588 1.563075 1.601664 1.724339 1.594120 1.761205 1.285197 1.301381 1.579470 1.542014 1.446337 1.170925 1.160140 1.291232 1.338507 1.396016 1.359485 1.210168 2.210497 1.379150 1.302637 1.484727 1.412676 1.266527 1.501283 1.272274 1.417565 1.428756 1.477320 1.521432 1.365752 1.405263 1.346713 1.398440 1.517646 1.597785 1.938838 1.685450 1.403695 1.516988 2.125932 2.068476 1.928664 1.666503 1.975952 2.286249 1.975606 2.443381 1.136310 1.136837 2.224090 1.674667 1.872477 1.683769 2.183689 1.470026 1.370042 1.579802 1.775929 2.200939 1.512138 1.800519 2.006403 1.691725 1.656175 1.433068 1.465771 1.390099 1.247873 1.558541 1.738526 1.791239 1.489043 1.462360 1.351335 1.263994 1.216922 1.644671 1.398647 1.460790 1.584561 1.587990 1.369935 1.276586 1.608757 1.111118 1.582725 1.823762 1.628062 1.930385 1.540371 1.604294 1.555982 1.903810 1.724511 1.517743 1.079525 1.341585 1.474193 1.153659 1.234889 1.626667 1.579118 1.726984 1.849360 1.294697 1.431678 1.315282 1.513692 1.608160 1.412183 1.591788 1.643155 1.546700 1.439882 1.953545 1.349936 1.622763 1.906606 1.573325 1.783809 1.404894 1.409879 1.349591 1.476213 1.415536 1.666994 1.860940 1.744319 1.915647 1.761966 1.740450 1.923134 1.759717 1.933760 1.679246 1.737915 2.141703 1.832380 1.704349 1.731363 1.591552 1.870630 1.809154 1.630180 1.648425 1.994233 2.411311 2.362305 2.324266 1.750195 1.843393 2.199710 2.041838 2.097881 1.958647 2.067509 2.722062 2.039969 1.810425 2.850214 2.220899 2.180803 2.081103 2.475459 2.213602 3.179335 2.593281 2.528935 2.590873 2.298451 2.335969 1.978379 1.927966 2.339270 2.647651 2.078706 2.677991 2.642707 2.420820 2.357657 2.511255 2.463374 2.712144 2.748038 2.359714 2.801187 2.693519 2.753646 2.841441 2.771432 2.743285 2.877897 2.978187 2.828573 2.835169 2.894982 2.922062 2.846470 2.815786 2.832846 2.927197 2.949449 2.835433 2.945400 2.879448 2.952940 2.729166 2.944792 2.905066 2.549739 2.871100 3.013103 2.859936 2.677471 2.613679 2.821826 2.672727 2.695656 2.713105 2.807519 2.615230 2.781894 2.797103 2.858083 2.549484 2.988324 2.946573 2.589057 2.818320 3.007895 2.795670 2.810717 2.984794 2.817617 2.901690 2.752744 2.935460 3.010262 2.931330 3.698563 5.051895 5.296292 4.778272 5.354802 5.398627 5.436320 57.408087 57.408738 57.408732 57.409930 57.391062 57.406025 57.407159 57.405805 57.406081 57.408247 57.385985 57.397757 57.381180 57.392352 57.392460 57.381594 57.395758 57.397394 57.381272 57.382829 80.073004 105.849571 105.849514 105.843127 105.843639 105.841304 105.839827 1.275426459504D+03 PT14582.900S 2017-07-15T11:34:54.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85951 0.94209 0.91067 1.02510 1.28363 1.15607 0.28714 0.46474 0.36258 1.13219 0.85948 0.93500 0.89927 1.18504 1.20291 1.09115 0.35087 0.36403 0.22576 1.13218 0.85952 0.93309 0.89182 1.08074 1.11163 1.29132 0.26338 0.25720 0.44519 1.13218 0.85949 0.93646 0.88753 1.08766 1.09834 1.29575 0.25398 0.24448 0.43827 1.13230 0.85938 0.94772 0.86632 1.05156 1.13961 1.26625 0.20505 0.30299 0.46679 1.13252 0.85915 0.98001 0.84080 1.25714 1.12488 1.00583 0.35994 0.26449 0.36435 1.15931 0.83098 0.83296 0.76407 0.94606 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0.13536 1.17428 0.81410 0.74837 0.51339 0.91114 0.92302 0.82515 0.02111 0.16310 0.25188 1.17431 0.81405 0.74753 0.55004 0.92666 0.91845 0.80093 0.12095 0.13541 0.20173 1.17438 0.81408 0.75446 0.52148 0.84793 0.84545 0.93009 0.14556 0.17312 0.03264 1.17439 0.81413 0.75800 0.50112 0.84445 0.83445 0.94272 0.10191 0.09107 0.13580 1.17435 0.81416 0.75279 0.51755 0.86554 0.85629 0.91257 0.19730 0.18182 -0.00920 1.17426 0.81410 0.74614 0.63334 0.88454 0.77473 0.98942 0.11416 0.07231 0.18549 1.17454 0.81392 0.80628 0.20307 0.92080 0.81752 0.73877 0.06641 0.07398 0.17213 1.17428 0.81436 0.75144 0.65648 0.69217 0.99015 0.98556 0.04818 0.20523 0.19830 0.52186 0.26558 0.51578 0.25726 0.51901 0.24778 0.50915 0.19763 0.52096 0.26590 0.51667 0.26276 0.51965 0.28214 0.51795 0.26801 0.52171 0.27616 0.51521 0.26069 0.50065 0.16059 0.51461 0.22243 0.52024 0.22310 0.52095 0.22593 0.51526 0.23407 0.52065 0.22936 0.51513 0.22677 0.52087 0.24778 0.51968 0.24434 0.52025 0.24585 0.51048 0.24843 0.51442 0.24176 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0.89096 0.81881 0.09390 0.13242 0.22206 1.17442 0.81412 0.75485 0.53417 0.78676 0.87911 0.93373 0.20467 0.06256 0.07806 1.17443 0.81417 0.75739 0.51336 0.78450 0.88285 0.93245 0.19006 0.05791 0.09093 1.17439 0.81420 0.75241 0.52740 0.80810 0.90190 0.90168 0.23088 0.17195 -0.02431 1.17431 0.81414 0.74322 0.64806 0.86512 0.80261 0.95326 0.10908 0.08883 0.16752 1.17464 0.81391 0.80508 0.24977 0.89624 0.78329 0.75410 0.07233 0.08788 0.14834 1.17437 0.81435 0.75244 0.66978 0.68251 0.97456 0.97119 0.06011 0.20096 0.19577 0.51436 0.28931 0.50993 0.25199 0.51582 0.26293 0.49966 0.20558 0.51344 0.27682 0.51014 0.25743 0.51033 0.28750 0.51348 0.28163 0.51373 0.28450 0.51141 0.26983 0.49069 0.17277 0.51147 0.23737 0.51655 0.23311 0.51696 0.23542 0.51173 0.23591 0.51668 0.23714 0.51105 0.23411 0.51620 0.26097 0.51601 0.25705 0.51581 0.25682 0.50659 0.25214 0.50654 0.25231 0.51286 0.25125 0.50974 0.24591 0.50968 0.24551 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 51 52 O O O O O O N 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 H H H H H -0.436341 -0.277351 -0.287510 -0.249407 -0.273707 -0.197829 -0.321459 -0.101317 -0.402406 -0.340515 -0.378325 -0.300920 0.383893 0.359935 -0.391564 -0.317771 -0.350183 -0.384179 0.344115 -0.311272 -0.382867 -0.222456 -0.198050 -0.258609 -0.366147 0.214422 -0.496032 0.196328 0.238086 0.221250 0.294761 0.209747 0.232427 0.202167 0.204893 0.201771 0.218757 0.336541 0.251163 0.250343 0.247611 0.252369 0.246179 0.254837 0.222833 0.226936 0.227372 0.241276 0.241150 0.235888 0.244352 0.244816 0.00000 -1.17438461e-01 7.44747489e-01 4.33528911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2985 1.8930 1.1019 2.2106 -153.9078 -146.2076 -152.8763 -24.1061 21.9821 0.7547 -2.9106 4.7896 -1.8791 -24.1061 21.9821 0.7547 -235.4314 -30.1233 4.1874 -3.4574 182.7185 36.0606 42.6776 24.9604 -1.6064 -8.1366 -17514.5373 -4861.2863 -688.0182 -1873.1653 927.2968 -627.1790 -126.5986 -180.9812 -89.9964 -4310.1810 -3258.6662 -944.4279 103.2401 -133.2836 -126.1215 0 -1281.5387725 6.523E-9 5.932E-6 -2.163935,3.560981,-1.3970461,-17.9222676,16.3431283,0.5610724 C01 [X(C20H25N1O6)] -0.1174385 0.7447475 0.4335289 @ 0.000000684 -0.000024647 0.000007716 0.000003203 0.000010460 0.000006635 -0.000011315 0.000014563 -0.000010298 0.000009516 0.000002712 -0.000004390 0.000004448 0.000007471 -0.000008649 -0.000001358 0.000003881 -0.000000703 0.000001852 0.000004994 0.000013006 0.000012808 0.000005914 -0.000006802 0.000003359 0.000000303 -0.000007432 -0.000014031 -0.000006322 -0.000004881 -0.000009494 -0.000003816 -0.000009360 0.000009677 -0.000015901 0.000012193 0.000000582 -0.000017097 -0.000004208 0.000013142 -0.000009001 0.000007308 -0.000001805 0.000005485 -0.000002686 -0.000000283 0.000003827 -0.000001467 -0.000004009 0.000007378 0.000005990 0.000002156 -0.000002037 -0.000000535 -0.000022352 0.000001586 0.000004635 0.000009164 -0.000001590 -0.000003578 -0.000001312 0.000002806 0.000001982 -0.000000066 0.000002390 -0.000002154 0.000003186 -0.000001437 0.000001737 -0.000001544 0.000002531 0.000002599 0.000007334 -0.000001290 -0.000002359 -0.000004914 -0.000016372 0.000004948 -0.000000236 0.000003057 0.000001706 -0.000005935 -0.000003735 0.000003936 -0.000000400 0.000003225 0.000001832 0.000000200 -0.000001374 -0.000000136 -0.000003613 0.000001115 -0.000001041 0.000006145 0.000002363 0.000004925 0.000000431 -0.000001657 0.000000704 0.000001459 -0.000000293 0.000000717 -0.000000679 -0.000001203 0.000005076 -0.000003068 -0.000001842 -0.000001544 -0.000003064 0.000002355 -0.000000540 0.000000107 0.000015976 -0.000002928 -0.000000578 0.000001191 -0.000001225 0.000000995 -0.000003222 -0.000001169 0.000001925 -0.000001469 0.000000090 0.000000691 -0.000001035 -0.000001141 -0.000001861 0.000002470 -0.000001366 0.000000314 -0.000001871 -0.000000020 0.000000541 -0.000000920 0.000002103 0.000000566 -0.000000088 -0.000001746 -0.000000190 -0.000000146 -0.000001649 -0.000002547 0.000003454 -0.000000286 0.000002551 0.000003670 -0.000000009 0.000000476 0.000003188 -0.000003541 -0.000001086 -0.000000325 -0.000000642 -0.000001775 0.000000326 -0.000001352 350.21709999999973 AuxInfo=1/0/N:27,24,22,23,17,18,15,16,20,21,11,12,9,10,25,8,13,14,19,26,7,1,6,5,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s3s11;s2;s3;s14;s14;s13;s13;s4;s15s19;s16s19;s17;s18;s22s23;s4;s5s6s25;s5;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000132305 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H25NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.21709999999973 0 1 AuxInfo=1/0/N:27,24,22,23,17,18,15,16,20,21,11,12,9,10,25,8,13,14,19,26,7,1,6,5,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s3s11;s2;s3;s14;s14;s13;s13;s4;s15s19;s16s19;s17;s18;s22s23;s4;s5s6s25;s5;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29711.inp" -scrdir="/scratch/" chk=000132305-Freq.chk nprocshared=8 mem=21GB #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 000132305 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 16 16 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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| 0.000104 0.000027 0.094048 0.023992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.870332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2264.4178939574 320 748 320 100 100 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 52 52 52 1.00e+00 60 F C20H25NO6 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 0 0 350.21709999999973 AuxInfo=1/0/N:27,24,22,23,17,18,15,16,20,21,11,12,9,10,25,8,13,14,19,26,7,1,6,5,3,2,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:52OOOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s3s11;s2;s3;s14;s14;s13;s13;s4;s15s19;s16s19;s17;s18;s22s23;s4;s5s6s25;s5;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2426103 0.0614646 0.0509647 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= 22578 NPrTT= 115123 LenC2= 16296 LenP2D= 48489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.20D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 301 301 301 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1281.10606399217 -1281.08748538765 0.018578604511 -1281.37868971352 -0.291204325863 -1280.90680974327 0.471879970244 -1281.49012342995 -0.583313686677 -1281.53384534650 -0.043721916550 -1281.53848022589 -0.004634879394 -1281.53872308533 -0.000242859432 -1281.53872879452 -0.000005709190 -1281.53877189610 -0.000043101580 -1281.53877152465 0.000000371442 -1281.53877251121 -0.000000986558 -1281.53877272860 -0.000000217384 -1281.53877281166 -0.000000083060 -1281.53877282230 -0.000000010642 -1281.53877282249 -0.000000000187 -1281.53877282253 -0.000000000044 -1281.53877282 17 1.275426571640e+03 -7.522724162744e+03 2.701340924324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819266. IVT= 330866 IEndB= 330866 NGot= 2818572288 MDV= 1499290943 LenX= 1499290943 LenY= 1499188102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335503887. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.90D+02 1.11D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.67D+02 3.53D+00. 156 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 6.23D-01 7.15D-02. 156 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.86D-04 1.32D-03. 101 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.67D-08 2.77D-05. 9 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 4.87D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.27D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 737 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.834 53.141 260.571 -10.835 19.528 186.080 424.423 78.596 464.969 -45.117 62.864 365.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4597.100S 2017-07-15T11:44:40.000+02:00 -18.81558 -18.79462 -18.79095 -18.78778 -18.77111 -18.76002 -13.97727 -10.03882 -9.97576 -9.96408 -9.96176 -9.96002 -9.95740 -9.95680 -9.95655 -9.95338 -9.92548 -9.91403 -9.91106 -9.90904 -9.90861 -9.90715 -9.90659 -9.90582 -9.90577 -9.90191 -9.90077 -1.01807 -0.97409 -0.96935 -0.96330 -0.94067 -0.92783 -0.82160 -0.77681 -0.77270 -0.71853 -0.71076 -0.68978 -0.68230 -0.67667 -0.66504 -0.65412 -0.63101 -0.61406 -0.57315 -0.55474 -0.55106 -0.54195 -0.53307 -0.51663 -0.51032 -0.49311 -0.48970 -0.47269 -0.46056 -0.45842 -0.45283 -0.44674 -0.43148 -0.43004 -0.42370 -0.41896 -0.41444 -0.41069 -0.40590 -0.40186 -0.39349 -0.38347 -0.38016 -0.37878 -0.37531 -0.37268 -0.36575 -0.36228 -0.35381 -0.34180 -0.33711 -0.33307 -0.32901 -0.32259 -0.31880 -0.31545 -0.31451 -0.30991 -0.29860 -0.29211 -0.28983 -0.27992 -0.27666 -0.26857 -0.26611 -0.24497 -0.23667 -0.23009 -0.22667 -0.22221 -0.19363 -0.17679 -0.16944 -0.05361 -0.03966 -0.03803 -0.02567 -0.01657 0.02397 0.03788 0.04189 0.05248 0.06072 0.08332 0.08563 0.09079 0.09562 0.09687 0.09954 0.10353 0.10641 0.10925 0.11597 0.12091 0.12782 0.13299 0.13451 0.14161 0.14329 0.14999 0.15150 0.15725 0.15982 0.16116 0.16263 0.16624 0.17056 0.17151 0.17680 0.17865 0.17935 0.18283 0.18966 0.19180 0.19935 0.20583 0.20864 0.21271 0.21798 0.22245 0.22893 0.23159 0.23922 0.24147 0.24913 0.25819 0.26167 0.26994 0.27136 0.27426 0.27829 0.28063 0.28777 0.28818 0.29702 0.30568 0.31040 0.31266 0.31845 0.32167 0.32456 0.33053 0.33472 0.33858 0.34320 0.35066 0.35487 0.36009 0.36335 0.36547 0.36928 0.37088 0.37699 0.38667 0.38710 0.39345 0.39687 0.40053 0.40300 0.40528 0.41003 0.41179 0.41633 0.42053 0.42168 0.42800 0.43676 0.43857 0.43978 0.44955 0.45388 0.46472 0.47557 0.48122 0.48668 0.49048 0.49527 0.49716 0.50330 0.51008 0.52406 0.54932 0.59670 0.59906 0.60219 0.61791 0.62314 0.63072 0.63383 0.64015 0.64653 0.65299 0.65654 0.66556 0.66689 0.69485 0.70726 0.71102 0.72083 0.74187 0.76809 0.78422 0.79088 0.79468 0.79860 0.82745 0.83304 0.83760 0.84374 0.85311 0.86163 0.86716 0.87906 0.89026 0.89661 0.90874 0.91306 0.91534 0.92528 0.93471 0.93650 0.95083 0.95486 0.96654 0.98038 1.00011 1.00763 1.02044 1.03160 1.03350 1.03477 1.04176 1.04707 1.07312 1.07414 1.08330 1.08978 1.09363 1.10233 1.10981 1.12866 1.13936 1.15240 1.15876 1.17472 1.17964 1.20051 1.21332 1.24307 1.26477 1.28848 1.29656 1.31158 1.32088 1.33108 1.35666 1.40754 1.48278 1.49203 1.58971 1.63460 1.69010 1.72628 1.76621 1.83429 1.84830 22.27625 22.28150 22.39702 22.48076 22.49305 22.52232 22.52400 22.53027 22.55392 22.57372 22.58150 22.59419 22.61772 22.62123 22.63174 22.65113 22.67129 22.70428 22.77037 22.77544 31.52057 41.48918 41.50727 41.51964 41.55006 41.57550 41.58393 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 51 52 O O O O O O N 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 H H H H H -0.436346 -0.277407 -0.287528 -0.249419 -0.273673 -0.197791 -0.321480 -0.101274 -0.402422 -0.340626 -0.378254 -0.300834 0.383991 0.359914 -0.391586 -0.317748 -0.350183 -0.384203 0.344075 -0.311210 -0.382900 -0.222448 -0.198057 -0.258621 -0.366060 0.214332 -0.496075 0.196322 0.238084 0.221256 0.294747 0.209769 0.232462 0.202154 0.204876 0.201744 0.218730 0.336541 0.251159 0.250344 0.247631 0.252366 0.246176 0.254842 0.222830 0.226940 0.227378 0.241265 0.241123 0.235892 0.244368 0.244836 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C -0.099805 -0.277407 -0.287528 -0.249419 -0.273673 -0.197791 -0.026732 0.095049 0.056918 0.101605 0.028775 0.119639 0.383991 0.359914 -0.140426 -0.067404 -0.102552 -0.131837 0.344075 -0.065034 -0.128058 0.000382 0.028883 -0.031244 0.116327 0.214332 0.229021 0.00000 7.34010810e-02 7.63283660e-01 -4.10328157e-01 2.87833754e+02 5.31410103e+01 2.60570545e+02 -1.08354397e+01 1.95282446e+01 1.86079973e+02 -2.0425 -0.0011 -0.0010 -0.0007 2.8053 4.2536 8.1247 11.6573 14.0636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9073 11.3818 14.0319 21.1866 27.8301 32.2827 37.0914 58.4937 67.7399 84.4041 89.1032 94.1425 113.3570 116.6911 138.3567 147.4228 158.7777 177.8129 180.2646 191.4289 219.6112 225.0026 242.4660 245.0988 276.8757 309.4204 322.5565 357.3565 378.0619 402.2968 406.0427 412.6648 417.3625 453.2721 475.8313 502.1023 505.3203 514.4815 519.5302 566.1623 577.5292 609.5482 630.9976 641.5448 664.9142 692.3148 710.3736 727.8248 757.8722 769.8215 799.7276 800.2794 802.9138 821.7462 822.7495 830.7496 867.4051 885.4020 889.1306 911.6355 923.2375 925.8504 943.2657 948.8556 960.2623 962.3236 981.7858 983.0010 996.5856 1005.2638 1010.7730 1022.8809 1032.4602 1037.8619 1045.2882 1082.5634 1084.3550 1100.2813 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