Gaussian 09 GINC-KIMIK2025 CBGUSER 000257147 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 369.71529999999973 0 1 AuxInfo=1/0/N:20,25,23,24,17,18,16,21,22,26,27,13,12,10,9,14,15,11,28,8,6,7,19,5,1,4,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:48ClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s4;s6;s5;s8;s7;s12;s9;s13s14;s11;s11;s2s3s10;s14;s15;s15;s17;s18;s23s24;s21;s22;s1s26s27;s9;s9;s10;s10;s12;s13;s16;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10611.inp" -scrdir="/scratch/" chk=000257147.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 000257147 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 35 16 16 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 34.9688527 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 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 3 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 19 48 19 5 7 9 6 11 8 10 8 13 12 15 29 30 19 31 32 17 18 14 33 16 34 16 20 21 22 35 23 36 24 37 38 39 40 26 41 27 42 25 43 25 44 45 28 46 28 47 1.7265 1.3783 0.9935 1.2084 1.4143 1.4133 1.4742 1.3949 1.467 1.4418 1.4817 1.434 1.409 1.4068 1.5124 1.1162 1.1172 1.5052 1.1154 1.1158 1.4044 1.404 1.3881 1.088 1.3822 1.0849 1.4264 1.4956 1.4029 1.403 1.0889 1.3969 1.089 1.397 1.0977 1.0991 1.0989 1.0978 1.3971 1.0903 1.3971 1.092 1.3991 1.0888 1.3986 1.0897 1.0887 1.3968 1.0897 1.3967 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 4 4 4 15 15 29 6 6 6 19 19 31 5 5 17 8 8 14 7 7 16 12 12 16 9 9 21 13 13 14 11 11 23 11 11 24 2 2 3 14 14 14 38 38 39 15 15 26 15 15 27 17 17 25 18 18 25 23 23 24 21 21 28 22 22 28 1 1 26 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 48 7 9 9 6 11 11 8 10 10 8 13 13 7 12 12 15 29 30 29 30 30 19 31 32 31 32 32 17 18 18 14 33 33 16 34 34 16 20 20 21 22 22 14 35 35 23 36 36 24 37 37 3 10 10 38 39 40 39 40 40 26 41 41 27 42 42 25 43 43 25 44 44 24 45 45 28 46 46 28 47 47 26 27 27 112.903 108.2958 125.3558 124.82 109.0203 122.7158 128.246 107.8398 126.6123 125.5476 107.6327 130.9252 121.4057 107.1276 133.2687 119.6036 111.659 108.8582 108.9659 110.6505 110.6135 105.9074 109.8806 111.0292 110.4244 108.8409 110.4378 106.1607 120.6222 119.3596 120.0109 118.8946 119.4792 121.6246 117.6077 120.9908 121.401 120.7303 120.8056 118.4641 120.0902 119.8563 120.053 121.7566 119.7506 118.4928 119.8238 119.9986 120.1699 119.7727 119.8968 120.3269 119.494 109.8402 130.6531 111.2365 111.2799 112.6292 107.4301 106.9552 107.0261 120.2582 120.1838 119.5534 120.2466 120.1856 119.563 120.1605 119.883 119.9555 120.2278 119.6601 120.1115 119.9965 119.987 120.0153 118.6643 120.6887 120.6462 118.676 120.6596 120.6634 118.9434 118.9626 122.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 48 48 7 7 9 9 5 5 9 9 5 5 5 7 7 7 4 4 11 11 4 4 6 6 5 5 10 10 5 5 5 8 8 8 4 4 13 13 4 4 8 8 6 6 7 7 4 4 29 29 30 30 6 6 31 31 32 32 5 5 18 18 5 5 17 17 8 8 33 33 7 7 34 34 12 12 20 20 12 12 12 16 16 16 9 9 22 22 9 9 21 21 11 11 36 36 11 11 37 37 15 15 41 41 15 15 42 42 17 17 43 43 18 18 44 44 21 21 46 46 22 22 47 47 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 19 19 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 10 6 11 6 11 8 13 8 13 15 29 30 15 29 30 8 10 8 10 17 18 17 18 7 12 7 12 19 31 32 19 31 32 6 12 6 12 16 34 16 34 14 33 14 33 21 22 21 22 21 22 2 3 2 3 2 3 23 36 23 36 24 37 24 37 16 20 16 20 14 35 14 35 13 35 13 35 38 39 40 38 39 40 26 41 26 41 27 42 27 42 25 43 25 43 25 44 25 44 28 46 28 46 28 47 28 47 24 45 24 45 23 45 23 45 1 27 1 27 1 26 1 26 2.3812 -178.7787 2.9405 -178.4823 169.3467 -12.0761 -2.7872 179.4342 -169.2841 12.9373 -77.0792 160.4668 45.4023 87.1478 -35.3062 -150.3706 -1.9043 177.9324 179.62 -0.5433 -60.6428 120.3361 117.6443 -61.3768 0.1708 -179.7376 -179.6681 0.4235 95.0394 -25.4203 -142.8952 -85.1516 154.3887 36.9138 1.6143 -178.4624 179.648 -0.4287 177.8884 -1.8704 0.3689 -179.3899 -179.9505 0.5063 0.1502 -179.393 -82.4603 97.267 38.9611 -141.3116 156.0067 -24.266 112.7156 -68.6151 -125.5097 53.1595 -9.3418 169.3274 -179.9198 -0.9218 -0.9051 178.0929 179.9559 0.645 0.9287 -178.3821 0.1667 -179.8104 179.6997 -0.2774 -0.0456 179.8762 179.7122 -0.3661 -0.2259 179.8513 179.7517 -0.171 120.1852 -120.0636 0.1217 -59.7924 59.9587 -179.8559 -179.3529 1.4312 0.9204 -178.2956 179.299 -1.5045 -0.9736 178.2229 0.2228 179.8627 -178.7735 0.8665 -0.2707 179.9932 179.0371 -0.699 -0.2162 -179.8848 179.0047 -0.6639 0.3206 179.9503 -178.8809 0.7488 0.4352 -179.962 -179.2045 0.3984 -0.4112 179.9861 179.3237 -0.279 179.6504 -0.4489 -0.6809 179.2198 -179.7025 0.3968 0.6678 -179.2329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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 48 48 48 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= 115128 LenC2= 19280 LenP2D= 59704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.27D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00185 0.00422 0.00685 0.00790 0.00935 0.01261 0.01480 0.01525 0.01660 0.01743 0.01776 0.01836 0.01930 0.01962 0.02012 0.02027 0.02043 0.02077 0.02089 0.02097 0.02104 0.02107 0.02112 0.02116 0.02118 0.02119 0.02124 0.02129 0.02133 0.02146 0.02149 0.02155 0.02274 0.02562 0.02919 0.03184 0.03861 0.04330 0.06035 0.06188 0.06434 0.06651 0.07171 0.07201 0.09746 0.10245 0.13314 0.13745 0.14368 0.15480 0.15644 0.15952 0.15968 0.15986 0.15998 0.15999 0.16000 0.16003 0.16004 0.16010 0.16020 0.16054 0.16059 0.16259 0.18373 0.21275 0.21743 0.21985 0.22008 0.22372 0.22466 0.23171 0.23381 0.23577 0.23677 0.24250 0.24511 0.24587 0.24736 0.24868 0.24962 0.25008 0.25433 0.25543 0.27852 0.28208 0.31541 0.31604 0.31849 0.32003 0.32051 0.32294 0.32970 0.33657 0.33789 0.33809 0.33922 0.34200 0.34560 0.34733 0.34751 0.34845 0.34850 0.34901 0.34934 0.34957 0.34986 0.35033 0.35111 0.35421 0.35492 0.36649 0.36844 0.38104 0.40748 0.41410 0.41585 0.41633 0.41713 0.41918 0.42251 0.43641 0.44124 0.44727 0.44997 0.45445 0.45512 0.45810 0.46029 0.46150 0.46649 0.47066 0.47665 0.48338 0.48874 0.49740 0.95119 RFO step: Lambda=-1.97741445D-08. 1 2 3 0.00157600 0.00000173 0.00000000 0.00000106 0.00000019 0.00000019 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 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 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 D117 D118 D119 D120 D121 D122 D123 D124 3.45089 2.65196 1.88287 2.36444 2.68131 2.65859 2.79240 2.65465 2.79622 2.73585 2.85837 2.71246 2.67076 2.68421 2.88998 2.08761 2.08146 2.88170 2.08578 2.08452 2.69180 2.68905 2.66476 2.07121 2.66072 2.07060 2.70752 2.87291 2.68095 2.67531 2.07327 2.66647 2.07244 2.66942 2.07093 2.09134 2.09162 2.08548 2.66719 2.07047 2.67201 2.07195 2.67466 2.07101 2.67193 2.07043 2.07068 2.66237 2.06684 2.65805 2.06678 1.90648 1.89518 2.19538 2.16128 1.89784 2.13943 2.24449 1.87832 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0.00002 -0.00005 0.00003 0.00006 -0.00009 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00008 -0.00011 0.00003 -0.00005 0.00008 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00010 -0.00004 -0.00006 0.00006 0.00000 -0.00007 0.00015 0.00039 -0.00004 -0.00009 -0.00004 -0.00009 -0.00005 0.00010 -0.00010 0.00005 0.00027 0.00046 0.00047 0.00030 0.00049 0.00050 0.00011 -0.00007 0.00016 -0.00002 0.00063 0.00070 0.00056 0.00063 -0.00014 -0.00022 0.00004 -0.00004 -0.00005 -0.00001 -0.00011 -0.00027 -0.00022 -0.00032 0.00011 0.00019 -0.00002 0.00006 -0.00026 -0.00017 -0.00009 0.00000 0.00012 0.00023 0.00002 0.00013 -0.00271 -0.00273 -0.00293 -0.00295 -0.00285 -0.00288 -0.00213 -0.00188 -0.00217 -0.00191 -0.00202 -0.00177 -0.00001 -0.00001 -0.00008 -0.00007 -0.00002 -0.00003 0.00004 0.00004 -0.00005 -0.00002 -0.00016 -0.00013 0.00006 0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00076 -0.00076 -0.00077 -0.00073 -0.00073 -0.00073 -0.00013 -0.00002 -0.00010 0.00001 0.00019 0.00021 0.00017 0.00019 0.00005 0.00006 0.00004 0.00005 0.00002 0.00005 0.00003 0.00005 -0.00004 0.00003 -0.00015 -0.00008 -0.00009 0.00003 -0.00011 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00008 -0.00005 0.00004 0.00012 -0.00002 0.00006 0.00002 -0.00006 -0.00010 -0.00018 3.45076 2.65194 1.88286 2.36447 2.68133 2.65861 2.79244 2.65469 2.79618 2.73585 2.85843 2.71244 2.67078 2.68422 2.88989 2.08758 2.08145 2.88169 2.08574 2.08452 2.69182 2.68908 2.66475 2.07120 2.66072 2.07060 2.70753 2.87291 2.68094 2.67534 2.07327 2.66647 2.07244 2.66941 2.07092 2.09135 2.09162 2.08548 2.66717 2.07047 2.67198 2.07195 2.67466 2.07102 2.67194 2.07043 2.07068 2.66238 2.06686 2.65809 2.06678 1.90649 1.89517 2.19552 2.16116 1.89783 2.13949 2.24444 1.87832 2.21006 2.19349 1.88456 2.28019 2.11841 1.86872 2.32628 2.08816 1.98767 1.86209 1.90845 1.92669 1.90875 1.86595 1.94120 1.92020 1.93213 1.87459 1.89548 1.89877 2.11295 2.09959 2.07024 2.08987 2.09501 2.09821 2.05443 2.13146 2.09725 2.08178 2.11418 2.08722 2.11000 2.09864 2.07452 2.13363 2.07792 2.07163 2.10796 2.08634 2.08776 2.10163 2.08532 2.09617 2.12376 1.94640 2.21287 1.94546 1.94457 1.94417 1.86820 1.87937 1.87842 2.11011 2.09374 2.07925 2.11316 2.09058 2.07934 2.09726 2.08995 2.09584 2.10352 2.08372 2.09592 2.08560 2.09805 2.09951 2.07206 2.10950 2.10162 2.06908 2.11023 2.10385 2.07690 2.07890 2.12738 0.03082 -3.09284 0.01668 3.10542 2.89869 -0.29576 -0.01776 3.13000 -2.90604 0.24173 -1.24035 2.91275 0.90064 1.60403 -0.52606 -2.53817 -0.00888 3.07993 -3.09349 -0.00468 -0.87672 2.29580 2.20082 -0.90985 -0.00199 3.13159 -3.09143 0.04214 1.80824 -0.26666 -2.36593 -1.39529 2.81299 0.71372 0.01215 -3.12272 -3.13492 0.01339 3.12047 -0.01078 -0.01425 3.13768 -3.13733 0.01947 -0.00457 -3.13095 -1.06446 2.08502 1.02958 -2.10412 3.07790 -0.05580 1.79154 -1.33099 -2.38960 0.77104 -0.33887 2.82177 -3.12822 -0.03797 -0.01704 3.07321 3.12277 -0.03016 0.01135 -3.14158 -0.00270 -3.14148 3.12365 -0.01513 0.00680 -3.13491 3.13826 -0.00344 0.00160 -3.13988 3.14042 -0.00106 2.11720 -2.08026 0.01756 -1.02157 1.06415 -3.12121 -3.12756 0.02885 0.00625 -3.12052 3.12409 -0.03392 -0.00977 3.11541 0.00764 3.13134 -3.08257 0.04113 0.00371 3.13799 -3.12647 0.00782 0.00317 -3.13866 3.13006 -0.01177 0.00373 3.13806 -3.12155 0.01278 0.00765 3.14027 -3.11598 0.01663 -0.01332 3.13726 3.13564 0.00303 3.13559 -0.00951 -0.00576 3.13232 -3.13901 0.00610 0.00982 -3.12826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.007236 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.903685e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 19 48 19 5 7 9 6 11 8 10 8 13 12 15 29 30 19 31 32 17 18 14 33 16 34 16 20 21 22 35 23 36 24 37 38 39 40 26 41 27 42 25 43 25 44 45 28 46 28 47 1.8261 1.4034 0.9964 1.2512 1.4189 1.4069 1.4777 1.4048 1.4797 1.4477 1.5126 1.4354 1.4133 1.4204 1.5293 1.1047 1.1015 1.5249 1.1037 1.1031 1.4244 1.423 1.4101 1.096 1.408 1.0957 1.4328 1.5203 1.4187 1.4157 1.0971 1.411 1.0967 1.4126 1.0959 1.1067 1.1068 1.1036 1.4114 1.0956 1.414 1.0964 1.4154 1.0959 1.4139 1.0956 1.0958 1.4089 1.0937 1.4066 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 4 4 4 15 15 29 6 6 6 19 19 31 5 5 17 8 8 14 7 7 16 12 12 16 9 9 21 13 13 14 11 11 23 11 11 24 2 2 3 14 14 14 38 38 39 15 15 26 15 15 27 17 17 25 18 18 25 23 23 24 21 21 28 22 22 28 1 1 26 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 48 7 9 9 6 11 11 8 10 10 8 13 13 7 12 12 15 29 30 29 30 30 19 31 32 31 32 32 17 18 18 14 33 33 16 34 34 16 20 20 21 22 22 14 35 35 23 36 36 24 37 37 3 10 10 38 39 40 39 40 40 26 41 41 27 42 42 25 43 43 25 44 44 24 45 45 28 46 46 28 47 47 26 27 27 109.2333 108.5857 125.7862 123.8322 108.7381 122.5805 128.5998 107.6197 126.6292 125.6764 107.9766 130.6463 121.3762 107.0699 133.2864 119.6422 113.8874 106.6963 109.3434 110.3949 109.3552 106.9099 111.2272 110.0186 110.7068 107.4061 108.6013 108.7854 121.0604 120.2975 118.6192 119.7411 120.0359 120.2173 117.7105 122.1222 120.1647 119.2772 121.1332 119.5895 120.9022 120.2328 118.8635 122.248 119.0555 118.6965 120.7757 119.537 119.6223 120.4133 119.4767 120.1068 121.682 111.5198 126.7894 111.4661 111.4163 111.3929 107.04 107.6802 107.625 120.8955 119.9688 119.1305 121.0778 119.7765 119.1392 120.1631 119.7464 120.0824 120.5224 119.3894 120.0869 119.4974 120.2081 120.2925 118.7215 120.8662 120.4123 118.5442 120.9091 120.5453 118.9937 119.1121 121.8939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 48 48 7 7 9 9 5 5 9 9 5 5 5 7 7 7 4 4 11 11 4 4 6 6 5 5 10 10 5 5 5 8 8 8 4 4 13 13 4 4 8 8 6 6 7 7 4 4 29 29 30 30 6 6 31 31 32 32 5 5 18 18 5 5 17 17 8 8 33 33 7 7 34 34 12 12 20 20 12 12 12 16 16 16 9 9 22 22 9 9 21 21 11 11 36 36 11 11 37 37 15 15 41 41 15 15 42 42 17 17 43 43 18 18 44 44 21 21 46 46 22 22 47 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 19 19 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 10 10 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 3 10 6 11 6 11 8 13 8 13 15 29 30 15 29 30 8 10 8 10 17 18 17 18 7 12 7 12 19 31 32 19 31 32 6 12 6 12 16 34 16 34 14 33 14 33 21 22 21 22 21 22 2 3 2 3 2 3 23 36 23 36 24 37 24 37 16 20 16 20 14 35 14 35 13 35 13 35 38 39 40 38 39 40 26 41 26 41 27 42 27 42 25 43 25 43 25 44 25 44 28 46 28 46 28 47 28 47 24 45 24 45 23 45 23 45 1 27 1 27 1 26 1 1.7574 -177.2291 0.9578 177.9325 166.0848 -16.9404 -1.0147 179.3304 -166.498 13.8471 -71.0824 166.8615 51.5758 91.8869 -30.1692 -145.4549 -0.5152 176.4709 -177.2531 -0.2671 -50.2681 131.4995 126.0653 -52.1671 -0.1059 179.4394 -177.1285 2.4169 103.6079 -15.2781 -135.5513 -79.9289 161.1851 40.912 0.6899 -178.9293 -179.6168 0.764 178.8047 -0.6082 -0.8108 179.7763 -179.7626 1.1025 -0.2627 -179.3976 -60.8343 119.6194 59.1583 -120.3881 176.514 -3.0324 102.7702 -76.1529 -136.7899 44.287 -19.3 161.7769 -179.2328 -2.175 -0.9714 176.0864 178.923 -1.7266 0.648 -180.0017 -0.1518 -179.9925 178.9814 -0.8592 0.386 -179.6205 179.8109 -0.1956 0.091 -179.9026 179.9341 -0.0595 121.3504 -119.1466 1.0498 -58.4898 61.0132 -178.7904 -179.1888 1.6543 0.3637 -178.7933 178.9863 -1.9554 -0.5693 178.489 0.4345 179.4087 -176.6208 2.3534 0.2115 179.7909 -179.1348 0.4447 0.1838 -179.8336 179.3477 -0.6697 0.219 179.7958 -178.8452 0.7316 0.4378 179.9247 -178.533 0.9539 -0.7601 179.7534 179.6633 0.1769 179.6539 -0.5519 -0.3287 179.4655 -179.8532 0.3528 0.5684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.71529999999973 AuxInfo=1/0/N:20,25,23,24,17,18,16,21,22,26,27,13,12,10,9,14,15,11,28,8,6,7,19,5,1,4,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:48ClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s4;s6;s5;s8;s7;s12;s9;s13s14;s11;s11;s2s3s10;s14;s15;s15;s17;s18;s23s24;s21;s22;s1s26s27;s9;s9;s10;s10;s12;s13;s16;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.157361 0.000000 7.508878 2.236024 0.000000 6.708601 5.461378 4.765623 0.000000 7.088509 4.523529 3.660198 1.414295 0.000000 7.851724 3.339567 3.109641 2.287287 1.394852 0.000000 7.238823 5.113386 4.956862 1.413321 2.291872 2.313679 0.000000 7.948691 3.807861 4.069203 2.298203 2.292758 1.441829 1.434019 0.000000 6.012832 6.792657 5.803339 1.474165 2.566371 3.702637 2.559289 3.716947 0.000000 8.745238 2.360850 2.468943 3.726343 2.570296 1.481735 3.750289 2.599719 5.084279 0.000000 7.082218 5.186138 3.833525 2.528824 1.466982 2.575079 3.696246 3.729194 3.071067 3.186912 0.000000 8.828501 3.757897 4.694532 3.625307 3.682488 2.615059 2.455334 1.406802 4.970108 3.272563 5.090207 0.000000 7.515064 6.117831 6.167006 2.567395 3.677649 3.658050 1.408952 2.479367 3.191636 5.028230 5.033281 2.863260 0.000000 9.035992 5.001282 5.921149 4.176406 4.635323 3.811814 2.786106 2.406870 5.296152 4.642044 6.097597 1.388086 2.453677 0.000000 4.500524 6.975322 5.696949 2.471067 3.272284 4.344550 3.349866 4.397591 1.512375 5.627035 3.581669 5.583379 3.869879 5.883795 0.000000 8.419513 6.046951 6.553142 3.755947 4.624084 4.209168 2.387594 2.796758 4.554088 5.359830 6.064752 2.446427 1.382206 1.426421 5.145305 0.000000 7.860896 6.392880 5.145196 3.185853 2.494627 3.628507 4.457170 4.672365 3.370018 4.209229 1.404384 6.029639 5.683171 6.955879 4.149905 6.799491 0.000000 6.677278 4.986792 3.162982 3.592904 2.478477 3.244426 4.642236 4.498040 4.044704 3.444750 1.403989 5.763804 5.979558 6.853882 4.074221 6.936694 2.432256 0.000000 8.275136 1.378298 1.208367 4.495278 3.393969 2.445013 4.466349 3.334446 5.745214 1.505210 3.872738 3.799839 5.663726 5.114810 5.915082 5.905364 5.112402 3.609101 0.000000 10.173136 5.603603 6.902042 5.671484 6.067944 5.114452 4.280691 3.789673 6.773974 5.697568 7.517299 2.507951 3.797137 1.495564 7.310120 2.510954 8.389517 8.211311 6.036665 0.000000 3.989239 7.290307 6.201719 3.245092 4.201557 4.987637 3.599300 4.696509 2.526418 6.297498 4.783350 5.631319 3.688698 5.664955 1.402875 4.797914 5.486913 5.177502 6.414052 6.964436 0.000000 3.989428 7.243599 5.594577 3.371774 3.688783 4.865722 4.456481 5.269170 2.523529 5.920451 3.456024 6.531187 5.180778 7.019295 1.402971 6.426156 3.974776 3.552736 6.054550 8.450028 2.430582 0.000000 8.218357 7.267085 5.790120 4.506832 3.771411 4.853391 5.817376 6.000455 4.479429 5.195781 2.423789 7.351172 7.037559 8.322780 5.019734 8.177187 1.396853 2.801382 5.940548 9.749817 6.404808 4.489087 0.000000 7.098673 6.072229 4.137533 4.801712 3.760414 4.574298 5.959548 5.866105 5.004337 4.600764 2.422916 7.135527 7.277838 8.237966 4.956969 8.291016 2.800161 1.396963 4.714782 9.597466 6.142308 4.120769 2.422841 0.000000 7.861559 7.131711 5.374178 5.173442 4.265185 5.239887 6.455431 6.505032 5.185890 5.362452 2.798264 7.832490 7.737049 8.889986 5.371449 8.839093 2.423327 2.423803 5.777086 10.293431 6.693987 4.552001 1.399105 1.398600 0.000000 2.695529 7.854800 6.597955 4.498809 5.250845 5.982265 4.832420 5.768953 3.812569 7.156047 5.668618 6.620130 4.907864 6.653660 2.428012 5.864153 6.451324 5.759021 7.012266 7.848759 1.397115 2.809563 7.201571 6.590482 7.262382 0.000000 2.695717 7.812154 6.028444 4.591798 4.848409 5.881046 5.504576 6.247151 3.810555 6.825419 4.597704 7.405502 6.115435 7.845685 2.427943 7.264414 5.218528 4.348202 6.684015 9.200094 2.809368 1.397101 5.556622 4.751274 5.340391 2.444348 0.000000 1.726485 8.090929 6.506363 5.027319 5.500454 6.355990 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AuxInfo=1/0/N:20,25,23,24,17,18,16,21,22,26,27,13,12,10,9,14,15,11,28,8,6,7,19,5,1,4,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:48ClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s4;s6;s5;s8;s7;s12;s9;s13s14;s11;s11;s2s3s10;s14;s15;s15;s17;s18;s23s24;s21;s22;s1s26s27;s9;s9;s10;s10;s12;s13;s16;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.440688 0.000000 7.808074 2.319339 0.000000 6.918644 5.479780 4.958344 0.000000 7.240667 4.598022 3.851238 1.418888 0.000000 8.018650 3.346734 3.206075 2.295054 1.404781 0.000000 7.522690 5.063566 5.109661 1.406864 2.294552 2.318672 0.000000 8.191967 3.723515 4.157835 2.299136 2.302308 1.447749 1.435370 0.000000 6.172255 6.823637 6.016041 1.477677 2.578539 3.711939 2.545131 3.711124 0.000000 8.912819 2.421741 2.485207 3.764216 2.607075 1.512584 3.785427 2.634037 5.127427 0.000000 7.198364 5.362729 4.095802 2.542412 1.479695 2.599336 3.708544 3.752400 3.101129 3.230904 0.000000 9.114865 3.581970 4.729629 3.637844 3.706079 2.633157 2.468729 1.420422 4.970703 3.309880 5.128234 0.000000 7.853437 6.029059 6.311926 2.562623 3.683687 3.667604 1.413303 2.483974 3.166110 5.067426 5.046693 2.873910 0.000000 9.400034 4.829637 5.997266 4.215682 4.686322 3.857290 2.829969 2.448129 5.316542 4.704200 6.161129 1.410128 2.487579 0.000000 4.643097 7.053675 5.917195 2.520417 3.286620 4.366012 3.424095 4.445822 1.529309 5.672272 3.590463 5.649765 3.959265 5.993925 0.000000 8.798937 5.906120 6.665886 3.776336 4.653788 4.235229 2.414645 2.815491 4.554305 5.409173 6.104676 2.453021 1.407993 1.432756 5.254448 0.000000 7.830118 6.647979 5.466970 3.150528 2.528528 3.718333 4.434005 4.718187 3.301393 4.362510 1.424439 6.096546 5.637592 7.017899 4.030666 6.801813 0.000000 6.956015 5.174082 3.411250 3.695525 2.517709 3.241841 4.737150 4.547596 4.199871 3.382992 1.422982 5.820732 6.095493 6.967433 4.247914 7.061494 2.448605 0.000000 8.557517 1.403355 1.251210 4.612090 3.531587 2.506711 4.537959 3.358801 5.877685 1.524930 4.079161 3.766214 5.719459 5.111984 6.067369 5.929456 5.395532 3.779175 0.000000 10.581477 5.398825 6.952368 5.735136 6.140522 5.178750 4.349722 3.852138 6.819679 5.770795 7.602630 2.552743 3.863528 1.520276 7.447743 2.552475 8.481802 8.337388 6.012658 0.000000 4.107525 6.876280 5.900590 3.140481 3.942053 4.672075 3.526138 4.469172 2.565153 5.959057 4.545737 5.430035 3.777030 5.601347 1.418695 4.858395 5.250493 5.027210 6.081727 6.932834 0.000000 4.108101 7.849138 6.359593 3.608831 4.031123 5.251329 4.714761 5.612918 2.554077 6.380696 3.803486 6.890051 5.354609 7.349328 1.415713 6.660992 4.024970 4.180440 6.717438 8.812167 2.440495 0.000000 8.187876 7.580845 6.147404 4.510620 3.823194 4.948196 5.823944 6.062031 4.467053 5.343364 2.465140 7.432445 7.022869 8.403912 4.948237 8.204749 1.411033 2.828338 6.254786 9.858984 6.221316 4.556480 0.000000 7.363167 6.327587 4.421165 4.906256 3.814355 4.599127 6.057632 5.929344 5.167087 4.575958 2.460785 7.207199 7.395712 8.361581 5.129481 8.421453 2.820590 1.412595 4.928089 9.734823 6.037860 4.697829 2.444012 0.000000 7.966758 7.448865 5.716194 5.242481 4.330650 5.312799 6.520920 6.579636 5.282320 5.439292 2.851073 7.921277 7.802394 9.004936 5.435823 8.931258 2.449745 2.454257 6.064996 10.429124 6.571627 4.868516 1.415367 1.413926 0.000000 2.795316 7.526472 6.335151 4.467355 5.066067 5.746933 4.850220 5.639160 3.865887 6.878577 5.476174 6.515238 5.069032 6.687158 2.461932 6.013956 6.227488 5.655538 6.743801 7.913106 1.411414 2.826976 7.012525 6.515105 7.143442 0.000000 2.795099 8.436537 6.773425 4.814923 5.141124 6.235666 5.783032 6.594151 3.861743 7.255017 4.877496 7.787600 6.344692 8.221779 2.463773 7.559466 5.231314 4.917086 7.332024 9.618375 2.830645 1.413967 5.579449 5.291071 5.606602 2.461176 0.000000 1.826135 8.273802 6.750498 5.136947 5.557981 6.429521 5.813626 6.582650 4.346169 7.461088 5.597705 7.602923 6.200833 7.911781 2.816972 7.259348 6.198052 5.591943 7.329512 9.198219 2.426549 2.424553 6.717518 6.168500 6.703672 1.408865 1.406577 0.000000 6.631211 7.444078 6.884678 2.083723 3.421404 4.361220 2.644825 4.020511 1.104714 5.844938 4.117092 5.095614 2.754144 5.154742 2.176393 4.151889 4.197432 5.278134 6.637399 6.597546 2.871672 3.278937 5.372651 6.253827 6.298446 4.203313 4.495920 4.838088 0.000000 6.614457 7.376726 6.428924 2.115412 2.838813 4.143533 3.367711 4.400130 1.101462 5.430014 2.886768 5.726561 4.078014 6.172624 2.160684 5.459590 2.617649 4.058030 6.318725 7.683180 3.459353 2.614353 3.652455 4.790558 4.629103 4.621711 4.026271 4.820018 1.772419 0.000000 9.076561 3.230222 2.717608 4.092806 2.745151 2.156199 4.440886 3.499484 5.315280 1.103745 2.834235 4.338645 5.802292 5.709702 5.863816 6.304698 3.830616 2.808290 2.133228 6.823000 6.358000 6.359701 4.603152 3.790585 4.593960 7.243421 7.250196 7.636589 6.140356 5.405599 0.000000 9.918408 2.437350 3.314142 4.378687 3.392367 2.164396 4.150971 2.856470 5.816053 1.103079 4.119634 3.138563 5.290954 4.516076 6.520550 5.408732 5.084601 4.406102 2.148330 5.393935 6.775903 7.324921 6.089732 5.532422 6.289704 7.766504 8.258723 8.439424 6.402761 6.122055 1.794207 0.000000 9.765709 2.855747 4.467788 4.484686 4.257759 2.963601 3.464199 2.185730 5.884911 3.110362 5.562238 1.096037 3.969858 2.178405 6.510745 3.451697 6.600998 6.076265 3.377702 2.770554 6.287897 7.674514 7.864097 7.428069 8.232232 7.282868 8.522510 8.328847 6.108583 6.580042 4.183465 2.700361 0.000000 7.623084 7.054539 7.144910 2.915694 4.245538 4.518251 2.201101 3.487516 2.987351 5.982830 5.453811 3.969416 1.095712 3.475163 3.742312 2.175652 5.860687 6.560427 6.654390 4.728027 3.597519 5.108084 7.193860 7.775074 8.055859 4.879384 6.090338 5.969780 2.243483 3.873806 6.624081 6.275344 5.065362 0.000000 9.269137 6.875569 7.699201 4.704255 5.690731 5.330449 3.410991 3.912515 5.280036 6.498159 7.119292 3.438688 2.164845 2.183127 5.924553 1.097125 7.748291 8.100061 6.979215 2.734006 5.424957 7.338393 9.147428 9.447673 9.920603 6.503354 8.182493 7.797970 4.699259 6.190509 7.399553 6.458749 4.348641 2.491430 0.000000 8.318050 7.062989 6.174107 2.976935 2.746781 3.899351 4.177576 4.640163 3.055427 4.730258 2.184492 5.971407 5.231766 6.747728 4.128561 6.412870 1.096690 3.442939 5.926143 8.205641 5.375764 4.322245 2.173363 3.916094 3.440056 6.501345 5.657729 6.596794 3.726483 2.266393 4.340161 5.290507 6.572474 5.366264 7.292674 0.000000 6.734536 4.384565 2.412899 3.920087 2.728185 3.069561 4.722797 4.333905 4.585088 3.026393 2.181869 5.472187 6.062067 6.657794 4.450817 6.886383 3.442825 1.095890 2.998741 7.945677 4.931811 4.522130 3.924206 2.179322 3.446167 5.436844 5.070583 5.488423 5.634654 4.686334 2.659916 4.114188 5.622885 6.630113 7.932776 4.350551 0.000000 10.390950 5.904139 7.365979 6.243514 6.741011 5.848758 4.855750 4.504679 7.200476 6.495010 8.209139 3.294957 4.204909 2.183439 7.648322 2.864091 9.144832 8.881284 6.550211 1.106690 6.943265 9.021598 10.520149 10.292510 11.044535 7.785743 9.701936 9.131240 6.932537 8.148434 7.570506 6.229955 3.549140 4.947508 2.773537 8.906278 8.419975 0.000000 11.398562 6.289386 7.875390 6.233640 6.728562 5.834034 4.853695 4.495238 7.264176 6.457982 8.182534 3.281958 4.216926 2.182927 8.040032 2.880389 8.925356 9.035789 6.875192 1.106836 7.615743 9.423604 10.316739 10.411691 10.998820 8.673160 10.312364 9.955729 6.920198 8.066344 7.459114 5.983002 3.535105 4.964132 2.802898 8.527295 8.740687 1.779818 0.000000 11.059973 4.824254 6.647818 6.196731 6.363485 5.223673 4.881406 4.074531 7.412237 5.523238 7.773278 2.658044 4.665262 2.180163 8.021138 3.476560 8.727009 8.384681 5.645353 1.103588 7.535132 9.333489 10.061079 9.765158 10.534841 8.471797 10.120742 9.714401 7.322561 8.234515 6.589786 5.019675 2.413480 5.621068 3.807815 8.535946 7.917259 1.784520 1.784010 0.000000 4.962820 6.494260 5.888824 3.003855 3.950235 4.413318 2.934437 3.891317 2.775453 5.752469 4.871530 4.655916 2.922629 4.651235 2.183132 3.865382 5.653696 5.470970 5.887064 5.926567 1.095648 3.436645 6.778864 6.630455 7.211685 2.167515 3.926189 3.417775 2.827021 3.832711 6.319429 6.441545 5.563260 2.821530 4.387013 5.660960 5.290436 5.890009 6.601513 6.583369 0.000000 4.965566 8.223030 6.681161 3.824785 4.102580 5.446757 5.102125 5.969938 2.755422 6.503330 3.557156 7.325978 5.846781 7.868848 2.179020 7.204536 3.417722 3.999727 7.005918 9.369512 3.436522 1.096429 3.735570 4.276706 4.154496 3.923230 2.170543 3.416751 3.528652 2.353144 6.317070 7.430371 8.085562 5.601734 7.920322 3.716978 4.587021 9.682848 9.920076 9.865131 4.346993 0.000000 8.877250 8.576365 7.223644 5.218333 4.700724 5.842549 6.529650 6.870806 5.019170 6.275503 3.454572 8.229358 7.636311 9.131985 5.600789 8.850394 2.174078 3.924155 7.277849 10.588137 6.950590 5.143477 1.095934 3.439112 2.181593 7.764177 6.187893 7.414267 5.796232 4.057968 5.526827 6.935036 8.699295 7.709354 9.743163 2.497174 5.020043 11.278257 10.963526 10.833348 7.519129 4.192083 0.000000 7.465533 6.528535 4.444731 5.815500 4.687423 5.313508 6.895391 6.662525 6.091411 5.090221 3.448545 7.866756 8.235516 9.062969 5.872952 9.203512 3.916196 2.171366 5.160446 10.382958 6.645447 5.351369 3.439185 1.095623 2.180087 6.937209 5.703389 6.494674 7.191989 5.786720 4.300373 6.055989 7.992297 8.650253 10.237643 5.011581 2.499997 10.897961 11.123780 10.343139 7.270739 5.015781 4.348224 0.000000 8.499224 8.371787 6.565694 6.315393 5.426400 6.387873 7.609362 7.671057 6.264826 6.424670 3.946827 9.004627 8.877338 10.099094 6.345093 10.021216 3.443090 3.447134 6.989554 11.518832 7.493256 5.617804 2.182794 2.182400 1.095756 7.963367 6.218758 7.380071 7.260820 5.548043 5.519178 7.251085 9.287431 9.095366 11.003904 4.344774 4.351053 12.136204 12.085847 11.608005 8.196616 4.831233 2.516070 2.515895 0.000000 2.921832 7.683600 6.654477 5.194852 5.799468 6.282540 5.328534 6.022838 4.748186 7.361293 6.347906 6.699446 5.379138 6.747210 3.456097 6.115869 7.199226 6.470583 7.064851 7.824447 2.184552 3.920654 8.028475 7.387645 8.115222 1.093726 3.448100 2.177433 4.970754 5.596247 7.837384 8.199727 7.426066 5.227049 6.500003 7.465147 6.111186 7.549960 8.626571 8.381519 2.505986 5.016851 8.812763 7.738657 8.943027 0.000000 2.924836 9.199148 7.373646 5.714274 5.911441 7.054197 6.773219 7.540586 4.740319 7.969979 5.413579 8.773268 7.390690 9.267516 3.457132 8.626692 5.623947 5.294868 8.029399 10.675666 3.924288 2.187283 5.704934 5.386141 5.586399 3.449328 1.093691 2.176757 5.402815 4.712151 7.844178 9.005199 9.470354 7.124951 9.261402 6.129725 5.523064 10.776792 11.372235 11.150526 5.019778 2.509761 6.227748 5.682954 6.019761 4.346474 0.000000 9.353726 0.996369 2.392128 6.139786 5.290502 4.133714 5.729436 4.466820 7.403686 3.288168 5.993365 4.276069 6.631466 5.406002 7.452272 6.470268 7.338000 5.635299 1.970628 5.864409 7.140183 8.195029 8.210623 6.732840 7.952825 7.621179 8.629941 8.350793 8.043165 8.005445 4.005432 3.420067 3.570942 7.630459 7.388591 7.827343 4.720401 6.216607 6.826321 5.259533 6.782229 8.645038 9.243088 6.798153 8.836085 7.672319 9.367391 0.000000 0.1798463 0.1218577 0.0967908 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 115128 LenC2= 19149 LenP2D= 59067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.61D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 308 308 308 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1589.76054287968 -1589.83196668169 -0.071423802004 -1590.13251006371 -0.300543382023 -1589.87544964110 0.257060422605 -1590.23482999246 -0.359380351352 -1590.24938556012 -0.014555567662 -1590.25151478992 -0.002129229803 -1590.25187000792 -0.000355217994 -1590.25191034984 -0.000040341929 -1590.25198104767 -0.000070697830 -1590.25199421680 -0.000013169125 -1590.25198954145 0.000004675346 -1590.25199528911 -0.000005747661 -1590.25199552262 -0.000000233510 -1590.25199553172 -0.000000009093 -1590.25199553212 -0.000000000400 -1590.25199553211 0.000000000004 -1590.25199553223 -0.000000000113 -1590.25199553 18 1.584557433391e+03 -8.996507727628e+03 3.185646380847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 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. -2.30933313e-01 2.14898202e-01 7.38642293e-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 17 8 8 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 0.028565989 -0.015460853 -0.032708581 -0.030133497 -0.004272941 -0.005584612 0.064197031 0.001971147 -0.024403937 -0.007748940 -0.003204972 0.000813583 -0.003970419 -0.006352548 0.003665674 0.003877847 -0.010044184 0.006079673 0.004697350 0.008057058 0.003473707 0.010595027 0.001608233 0.002969222 0.000366513 0.002020727 0.012946415 -0.007813271 0.018033708 0.010508632 -0.008707735 -0.007525279 0.000031569 0.003193694 0.009176773 -0.001671668 0.016379020 0.008205992 0.004013549 -0.004647573 -0.009110987 0.001637706 -0.003695219 0.003159568 0.010530303 -0.011783149 -0.003420425 -0.004288189 0.000468267 -0.001749917 0.006579969 -0.002495955 -0.001671020 -0.013364722 -0.048320073 0.005461708 0.013470651 -0.009679438 -0.003336542 -0.003594203 -0.003698310 -0.004120455 0.001186371 0.002360748 0.005933545 0.002760370 0.003105060 0.003309612 0.010499620 0.004120837 0.004342525 -0.008801585 0.008641123 0.007894100 0.000304794 -0.004027329 -0.006296882 -0.001591188 0.003883665 0.005884147 -0.001025660 -0.013523984 0.007671884 0.015890729 -0.001487370 0.005373278 -0.005423494 -0.004194673 -0.005178511 -0.006123998 0.000444862 -0.005518415 -0.003731283 0.007540416 -0.001226518 -0.005454996 -0.004705594 0.001421406 -0.003061468 0.003456299 -0.005312386 0.004209266 -0.001656787 -0.004890590 0.001184908 -0.002737265 -0.001429539 0.003819756 0.000898766 0.000425773 0.002922289 -0.000350342 -0.004861517 -0.002252532 -0.003156277 -0.002579336 0.003608329 -0.001159775 0.003605252 -0.001862145 -0.001908451 -0.002137048 0.001371629 0.000759925 0.000986182 0.001674619 0.001317880 0.001867658 0.004333893 0.001713884 0.001388662 -0.003323811 0.003583076 0.003440962 0.000441906 0.000473250 -0.002612209 -0.001615024 0.002457949 0.000930140 -0.001386852 0.004502945 0.000143033 0.000340813 0.064197031 0.010057374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1590.27024472465 -1590.27023602014 0.000008704508 -1590.27024264401 -0.000006623868 -1590.27023118621 0.000011457792 -1590.27024059962 -0.000009413408 -1590.27023566130 0.000004938322 -1590.27024112387 -0.000005462570 -1590.27024138719 -0.000000263317 -1590.27024138835 -0.000000001168 -1590.27024138862 -0.000000000263 -1590.27024138854 0.000000000076 -1590.27024138856 -0.000000000024 -1590.27024139 12 1.583292173274e+03 -8.915077073892e+03 3.145590044922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345334 IEndB= 345334 NGot= 939524096 MDV= 939303315 LenX= 939303315 LenY= 939195290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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 0.74383 1.22402 0.97455 1.01048 1.08740 0.92809 1.79406 1.80069 1.79281 0.22804 0.22776 0.22831 0.81212 0.89391 0.79434 0.79947 0.93583 0.78414 1.13239 0.85936 0.95651 0.88652 1.13927 1.24378 1.05670 0.37212 0.49675 0.26900 1.13253 0.85916 0.97665 0.84976 1.11761 1.03823 1.22122 0.29540 0.38254 0.36541 1.15918 0.83098 0.81868 0.74567 0.97799 0.98199 1.12047 0.11554 0.12394 0.35243 1.17432 0.81384 0.75195 0.41118 0.92609 0.82263 0.83751 -0.03551 -0.02279 0.15922 1.17425 0.81387 0.73478 0.45646 0.88818 0.87945 0.85338 -0.03581 -0.09839 0.17839 1.17429 0.81384 0.75696 0.33928 0.82586 0.91917 0.86060 0.04323 -0.06148 0.12238 1.17428 0.81378 0.74804 0.45271 0.91032 0.88888 0.83438 -0.04825 -0.05560 0.10694 1.17425 0.81411 0.72554 0.74434 0.82448 0.93471 0.90150 0.12381 0.23047 0.14819 1.17417 0.81415 0.72028 0.73251 0.96317 0.91493 0.83679 0.23190 0.18016 0.07087 1.17433 0.81382 0.74959 0.46972 0.84104 0.84532 0.92458 0.07817 0.05005 -0.25690 1.17434 0.81392 0.74565 0.59313 0.89583 0.90085 0.82777 0.22282 0.20111 0.24602 1.17431 0.81408 0.74429 0.53041 0.90832 0.89409 0.83525 0.10251 0.11511 0.24181 1.17440 0.81402 0.75424 0.39290 0.87427 0.89066 0.81123 -0.07618 -0.16779 0.07386 1.17440 0.81400 0.75751 0.36494 0.89322 0.84183 0.84901 -0.16606 -0.03442 -0.04958 1.17438 0.81405 0.74764 0.57595 0.88653 0.90668 0.81734 0.07601 0.18117 0.19306 1.17438 0.81397 0.75012 0.55997 0.84462 0.84436 0.92300 0.16398 0.17353 0.17068 1.17440 0.81392 0.75359 0.58919 0.83098 0.83193 0.94491 0.13831 0.14432 0.19764 1.17474 0.81384 0.81310 0.25503 0.78649 0.70480 0.91105 0.05787 0.16860 0.10340 1.17420 0.81431 0.72251 0.73635 0.88300 0.92564 0.92081 0.17838 0.24057 0.23299 1.17438 0.81400 0.75317 0.56568 0.92636 0.83663 0.85014 0.19177 0.15936 0.09324 1.17440 0.81403 0.75419 0.55976 0.89798 0.85145 0.85966 0.08167 0.21059 0.21106 1.17441 0.81413 0.75359 0.53132 0.83645 0.83606 0.93319 0.14185 0.12395 0.09941 1.17442 0.81412 0.75497 0.53150 0.83427 0.83885 0.93062 0.13530 0.15448 0.07100 1.17442 0.81416 0.75492 0.54032 0.84551 0.84537 0.91010 0.19449 0.19465 -0.03217 1.17438 0.81408 0.75360 0.52257 0.88308 0.85832 0.87542 -0.04233 0.19811 0.17738 1.17438 0.81409 0.75364 0.52094 0.93249 0.83749 0.84739 0.17658 0.09490 0.05238 1.17452 0.81399 0.75190 0.64990 0.85369 0.87014 0.80448 0.00237 0.11069 0.07533 0.51304 0.25485 0.51515 0.23514 0.50583 0.23884 0.50807 0.23888 0.51488 0.22233 0.51637 0.25130 0.51606 0.25752 0.51672 0.23534 0.50879 0.18868 0.50876 0.26594 0.50855 0.26460 0.51170 0.26253 0.51392 0.22825 0.51402 0.24502 0.51622 0.25496 0.51550 0.25134 0.51573 0.25326 0.51148 0.23333 0.51149 0.23325 0.47329 0.15126 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 Cl O O 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 -0.059863 -0.412395 -0.238533 -0.226879 0.161562 0.155418 0.205870 0.174507 -0.621401 -0.638922 0.310273 -0.621441 -0.360170 0.458382 0.555151 -0.372803 -0.418616 -0.419191 0.211081 -0.828756 -0.364746 -0.414790 -0.244365 -0.239518 -0.241767 -0.214605 -0.204286 -0.107007 0.232115 0.249711 0.255330 0.253046 0.262795 0.232335 0.226414 0.247938 0.302535 0.225298 0.226850 0.225766 0.257826 0.240963 0.228819 0.233167 0.231010 0.255193 0.255257 0.375444 0.00000 -3.97684541e-01 1.59146663e-01 9.09182830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0108 0.4045 2.3109 2.5545 -167.1849 -162.8390 -163.5624 12.8160 16.1378 -1.1773 -2.6561 1.6898 0.9664 12.8160 16.1378 -1.1773 -140.6041 59.6341 43.5613 -47.6481 70.2055 18.5417 -57.6713 26.4507 28.7100 3.9077 -8505.9398 -5212.4389 -2158.8347 402.7626 345.2955 311.7127 -173.2228 381.7013 -144.8548 -2269.6241 -1775.7454 -1251.2138 -118.6719 73.3650 47.2670 0 -1590.2702414 5.292E-9 8.333E-6 -1.974779,1.2563084,0.7184706,9.5284154,11.9980612,-0.8753123 C01 [X(C24H20Cl1N1O2)] -0.3976845 0.1591467 0.9091828 @ -0.000015876 0.000005068 0.000018339 -0.000000590 -0.000006628 0.000000977 0.000016944 0.000000536 -0.000003005 0.000018693 -0.000004206 -0.000002653 0.000000199 0.000004005 0.000008367 0.000008603 -0.000004538 -0.000006564 -0.000005664 0.000004312 -0.000007266 0.000001656 0.000001988 0.000009153 -0.000006238 -0.000004445 -0.000009759 -0.000002407 0.000009847 0.000004258 -0.000009753 -0.000014803 0.000007789 -0.000006521 0.000003004 0.000001638 -0.000001111 -0.000006492 -0.000000900 -0.000002101 0.000007348 -0.000003242 -0.000016125 0.000021981 0.000016476 0.000000562 0.000001329 0.000001878 0.000001732 -0.000000141 -0.000002230 0.000001176 0.000005115 -0.000003965 -0.000009930 0.000024997 0.000001354 -0.000003578 0.000002630 -0.000003140 0.000010387 -0.000021704 -0.000005899 0.000008376 -0.000002931 -0.000001250 0.000002460 -0.000001784 0.000001503 -0.000000169 -0.000004917 -0.000002184 0.000007247 0.000000634 0.000006666 -0.000013676 -0.000002775 0.000014144 -0.000020188 0.000003975 0.000011082 0.000032075 -0.000014508 -0.000037793 -0.000006347 -0.000003484 -0.000012021 -0.000001887 -0.000010460 0.000009789 0.000008166 -0.000006968 -0.000004543 0.000001992 0.000000236 0.000001500 0.000001687 0.000002869 -0.000003937 -0.000002020 -0.000002130 -0.000002228 -0.000004815 0.000001268 -0.000002350 0.000002817 -0.000000755 0.000002901 0.000002658 0.000002814 0.000000546 -0.000002944 0.000003991 -0.000003422 -0.000001907 0.000003219 -0.000000690 -0.000001791 0.000006764 -0.000001189 -0.000002338 0.000012710 0.000002702 0.000003715 -0.000003390 -0.000001549 0.000002992 -0.000005281 0.000003464 0.000002275 0.000000227 0.000001377 0.000004096 -0.000003062 0.000001612 -0.000006278 -0.000002187 -0.000005572 0.000001324 -0.000006166 0.000000224 0.000002422 0.000002889 -0.000000388 369.71529999999973 AuxInfo=1/0/N:20,25,23,24,17,18,16,21,22,26,27,13,12,10,9,14,15,11,28,8,6,7,19,5,1,4,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:48ClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s4;s6;s5;s8;s7;s12;s9;s13s14;s11;s11;s2s3s10;s14;s15;s15;s17;s18;s23s24;s21;s22;s1s26s27;s9;s9;s10;s10;s12;s13;s16;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000257147 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.71529999999973 0 1 AuxInfo=1/0/N:20,25,23,24,17,18,16,21,22,26,27,13,12,10,9,14,15,11,28,8,6,7,19,5,1,4,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:48ClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s4;s6;s5;s8;s7;s12;s9;s13s14;s11;s11;s2s3s10;s14;s15;s15;s17;s18;s23s24;s21;s22;s1s26s27;s9;s9;s10;s10;s12;s13;s16;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11383.inp" -scrdir="/scratch/" chk=000257147-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257147 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 35 16 16 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 34.9688527 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 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 3 0 0 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 (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| 0.000234 0.000047 0.057798 0.011104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.981564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2595.9246283224 328 764 328 102 102 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 48 48 48 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 0 369.71529999999973 AuxInfo=1/0/N:20,25,23,24,17,18,16,21,22,26,27,13,12,10,9,14,15,11,28,8,6,7,19,5,1,4,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:48ClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s4;s6;s5;s8;s7;s12;s9;s13s14;s11;s11;s2s3s10;s14;s15;s15;s17;s18;s23s24;s21;s22;s1s26s27;s9;s9;s10;s10;s12;s13;s16;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.440688 0.000000 7.808074 2.319339 0.000000 6.918644 5.479779 4.958344 0.000000 7.240667 4.598021 3.851238 1.418887 0.000000 8.018650 3.346734 3.206075 2.295054 1.404781 0.000000 7.522689 5.063566 5.109661 1.406864 2.294552 2.318673 0.000000 8.191967 3.723514 4.157834 2.299136 2.302308 1.447749 1.435371 0.000000 6.172255 6.823637 6.016041 1.477677 2.578539 3.711940 2.545131 3.711125 0.000000 8.912818 2.421741 2.485206 3.764216 2.607075 1.512585 3.785428 2.634037 5.127427 0.000000 7.198364 5.362729 4.095801 2.542412 1.479695 2.599336 3.708544 3.752400 3.101130 3.230904 0.000000 9.114865 3.581971 4.729629 3.637844 3.706079 2.633158 2.468729 1.420422 4.970703 3.309881 5.128234 0.000000 7.853437 6.029060 6.311926 2.562623 3.683686 3.667604 1.413303 2.483974 3.166110 5.067426 5.046693 2.873910 0.000000 9.400034 4.829637 5.997266 4.215681 4.686321 3.857291 2.829969 2.448130 5.316541 4.704201 6.161129 1.410128 2.487579 0.000000 4.643098 7.053675 5.917195 2.520417 3.286620 4.366012 3.424094 4.445822 1.529309 5.672272 3.590463 5.649765 3.959264 5.993925 0.000000 8.798937 5.906120 6.665887 3.776336 4.653788 4.235230 2.414646 2.815491 4.554305 5.409174 6.104676 2.453021 1.407993 1.432756 5.254448 0.000000 7.830117 6.647979 5.466969 3.150528 2.528528 3.718332 4.434005 4.718187 3.301393 4.362510 1.424439 6.096546 5.637592 7.017899 4.030665 6.801814 0.000000 6.956015 5.174082 3.411250 3.695525 2.517710 3.241841 4.737151 4.547596 4.199872 3.382992 1.422982 5.820733 6.095494 6.967434 4.247914 7.061495 2.448604 0.000000 8.557516 1.403355 1.251209 4.612090 3.531587 2.506711 4.537959 3.358801 5.877685 1.524930 4.079161 3.766214 5.719459 5.111984 6.067369 5.929456 5.395532 3.779175 0.000000 10.581477 5.398825 6.952368 5.735136 6.140522 5.178750 4.349723 3.852138 6.819679 5.770795 7.602631 2.552743 3.863529 1.520276 7.447743 2.552475 8.481802 8.337389 6.012658 0.000000 4.107526 6.876279 5.900589 3.140481 3.942053 4.672075 3.526137 4.469172 2.565152 5.959057 4.545737 5.430034 3.777029 5.601346 1.418696 4.858395 5.250492 5.027210 6.081726 6.932833 0.000000 4.108101 7.849138 6.359593 3.608832 4.031123 5.251329 4.714762 5.612918 2.554078 6.380696 3.803486 6.890051 5.354609 7.349328 1.415714 6.660992 4.024970 4.180440 6.717438 8.812168 2.440495 0.000000 8.187876 7.580844 6.147404 4.510620 3.823194 4.948196 5.823944 6.062031 4.467053 5.343364 2.465140 7.432445 7.022869 8.403912 4.948237 8.204749 1.411033 2.828338 6.254785 9.858984 6.221315 4.556480 0.000000 7.363167 6.327587 4.421165 4.906256 3.814356 4.599127 6.057632 5.929344 5.167088 4.575957 2.460785 7.207199 7.395712 8.361581 5.129481 8.421454 2.820590 1.412595 4.928089 9.734823 6.037860 4.697829 2.444012 0.000000 7.966757 7.448865 5.716193 5.242480 4.330650 5.312799 6.520920 6.579636 5.282320 5.439291 2.851073 7.921278 7.802394 9.004936 5.435822 8.931258 2.449744 2.454256 6.064996 10.429124 6.571626 4.868516 1.415367 1.413926 0.000000 2.795315 7.526472 6.335151 4.467356 5.066067 5.746933 4.850220 5.639160 3.865887 6.878577 5.476174 6.515238 5.069032 6.687158 2.461933 6.013956 6.227488 5.655539 6.743801 7.913107 1.411415 2.826976 7.012525 6.515105 7.143442 0.000000 2.795099 8.436537 6.773426 4.814924 5.141124 6.235666 5.783032 6.594152 3.861743 7.255017 4.877496 7.787601 6.344692 8.221779 2.463774 7.559467 5.231314 4.917086 7.332024 9.618375 2.830645 1.413966 5.579449 5.291072 5.606602 2.461176 0.000000 1.826135 8.273801 6.750498 5.136947 5.557981 6.429521 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7.648323 2.864091 9.144832 8.881285 6.550211 1.106690 6.943265 9.021599 10.520149 10.292511 11.044535 7.785743 9.701936 9.131240 6.932537 8.148434 7.570507 6.229954 3.549140 4.947508 2.773537 8.906278 8.419975 0.000000 11.398562 6.289386 7.875390 6.233640 6.728561 5.834034 4.853695 4.495238 7.264176 6.457983 8.182534 3.281958 4.216926 2.182927 8.040032 2.880388 8.925356 9.035789 6.875192 1.106836 7.615743 9.423604 10.316739 10.411691 10.998819 8.673160 10.312364 9.955728 6.920197 8.066343 7.459115 5.983001 3.535104 4.964131 2.802897 8.527295 8.740687 1.779818 0.000000 11.059973 4.824254 6.647818 6.196731 6.363485 5.223673 4.881406 4.074531 7.412236 5.523238 7.773278 2.658044 4.665262 2.180163 8.021138 3.476560 8.727009 8.384682 5.645352 1.103588 7.535131 9.333490 10.061078 9.765158 10.534841 8.471797 10.120742 9.714400 7.322560 8.234515 6.589786 5.019674 2.413480 5.621068 3.807815 8.535946 7.917259 1.784520 1.784010 0.000000 4.962820 6.494261 5.888824 3.003855 3.950235 4.413318 2.934437 3.891317 2.775453 5.752470 4.871531 4.655916 2.922629 4.651235 2.183133 3.865381 5.653696 5.470971 5.887064 5.926567 1.095648 3.436646 6.778864 6.630456 7.211685 2.167516 3.926189 3.417775 2.827021 3.832711 6.319430 6.441545 5.563260 2.821530 4.387013 5.660960 5.290436 5.890009 6.601512 6.583368 0.000000 4.965566 8.223030 6.681161 3.824785 4.102581 5.446757 5.102125 5.969938 2.755422 6.503330 3.557156 7.325978 5.846781 7.868848 2.179020 7.204536 3.417722 3.999728 7.005918 9.369512 3.436521 1.096428 3.735571 4.276707 4.154496 3.923230 2.170542 3.416751 3.528651 2.353144 6.317071 7.430371 8.085562 5.601734 7.920322 3.716978 4.587021 9.682848 9.920075 9.865131 4.346993 0.000000 8.877250 8.576364 7.223644 5.218332 4.700725 5.842549 6.529650 6.870805 5.019171 6.275503 3.454572 8.229358 7.636311 9.131985 5.600788 8.850395 2.174078 3.924155 7.277849 10.588137 6.950590 5.143476 1.095934 3.439112 2.181593 7.764177 6.187893 7.414267 5.796232 4.057968 5.526827 6.935037 8.699294 7.709354 9.743162 2.497174 5.020042 11.278258 10.963526 10.833347 7.519129 4.192083 0.000000 7.465533 6.528534 4.444731 5.815499 4.687423 5.313507 6.895391 6.662525 6.091411 5.090221 3.448544 7.866756 8.235516 9.062970 5.872952 9.203513 3.916195 2.171366 5.160446 10.382958 6.645447 5.351369 3.439185 1.095623 2.180086 6.937210 5.703390 6.494675 7.191988 5.786720 4.300373 6.055989 7.992297 8.650253 10.237644 5.011581 2.499997 10.897961 11.123780 10.343139 7.270740 5.015781 4.348224 0.000000 8.499224 8.371787 6.565694 6.315392 5.426400 6.387873 7.609362 7.671056 6.264825 6.424669 3.946827 9.004627 8.877338 10.099094 6.345093 10.021216 3.443089 3.447133 6.989554 11.518832 7.493255 5.617803 2.182794 2.182399 1.095756 7.963367 6.218758 7.380071 7.260819 5.548042 5.519178 7.251085 9.287430 9.095366 11.003904 4.344773 4.351053 12.136204 12.085846 11.608005 8.196616 4.831233 2.516069 2.515895 0.000000 2.921832 7.683600 6.654478 5.194852 5.799468 6.282540 5.328534 6.022839 4.748186 7.361293 6.347906 6.699446 5.379138 6.747210 3.456098 6.115868 7.199226 6.470583 7.064850 7.824447 2.184553 3.920654 8.028475 7.387645 8.115221 1.093726 3.448100 2.177432 4.970754 5.596247 7.837384 8.199727 7.426066 5.227049 6.500004 7.465147 6.111186 7.549961 8.626570 8.381519 2.505986 5.016850 8.812763 7.738658 8.943027 0.000000 2.924836 9.199148 7.373647 5.714275 5.911442 7.054197 6.773219 7.540587 4.740320 7.969979 5.413579 8.773268 7.390691 9.267516 3.457133 8.626693 5.623947 5.294868 8.029399 10.675666 3.924288 2.187283 5.704935 5.386142 5.586399 3.449328 1.093691 2.176757 5.402815 4.712151 7.844179 9.005200 9.470355 7.124951 9.261403 6.129725 5.523064 10.776792 11.372235 11.150526 5.019779 2.509762 6.227748 5.682955 6.019761 4.346474 0.000000 9.353726 0.996370 2.392128 6.139786 5.290502 4.133714 5.729436 4.466819 7.403686 3.288167 5.993365 4.276069 6.631465 5.406002 7.452272 6.470268 7.338000 5.635299 1.970628 5.864409 7.140183 8.195030 8.210623 6.732840 7.952825 7.621179 8.629942 8.350793 8.043164 8.005444 4.005432 3.420067 3.570942 7.630459 7.388591 7.827343 4.720402 6.216607 6.826321 5.259532 6.782229 8.645038 9.243088 6.798153 8.836085 7.672319 9.367391 0.000000 C24H20ClNO2 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 0 369.71529999999973 AuxInfo=1/0/N:20,25,23,24,17,18,16,21,22,26,27,13,12,10,9,14,15,11,28,8,6,7,19,5,1,4,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:48ClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s4;s6;s5;s8;s7;s12;s9;s13s14;s11;s11;s2s3s10;s14;s15;s15;s17;s18;s23s24;s21;s22;s1s26s27;s9;s9;s10;s10;s12;s13;s16;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1798463 0.1218577 0.0967908 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= 115128 LenC2= 19149 LenP2D= 59067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.61D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 309 309 309 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1589.80759825589 -1589.83317987876 -0.025581622871 -1590.12208993600 -0.288910057237 -1589.72299683415 0.399093101850 -1590.23621449105 -0.513217656905 -1590.26312390425 -0.026909413196 -1590.26966353308 -0.006539628836 -1590.27008078059 -0.000417247504 -1590.27013179657 -0.000051015984 -1590.27010103400 0.000030762569 -1590.27011292410 -0.000011890097 -1590.27010757798 0.000005346124 -1590.27011477486 -0.000007196888 -1590.27011509995 -0.000000325092 -1590.27011511730 -0.000000017342 -1590.27011511815 -0.000000000849 -1590.27011511816 -0.000000000012 -1590.27011511807 0.000000000088 -1590.27011512 18 1.583292834646e+03 -8.915077699013e+03 3.145590120926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345874 IEndB= 345874 NGot= 402653184 MDV= 402431863 LenX= 402431863 LenY= 402323838 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652372 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 7.09D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.03D+02 1.90D+00. 144 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 8.79D-01 7.44D-02. 144 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 5.52D-04 1.95D-03. 115 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 8.21D-08 1.96D-05. 17 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 6.69D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 4.65D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 711 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.064 -78.042 294.482 1.694 -5.805 230.276 617.658 -178.275 541.254 10.776 -10.648 467.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12868.600S 2018-02-23T12:03:31.000+01:00 -100.70149 -18.81496 -18.76984 -14.04854 -10.04164 -9.96917 -9.95359 -9.94107 -9.93474 -9.92775 -9.92551 -9.92275 -9.92268 -9.92127 -9.92054 -9.91895 -9.91400 -9.91359 -9.91218 -9.90973 -9.90864 -9.90684 -9.90637 -9.90522 -9.90258 -9.89882 -9.89551 -9.88645 -9.18052 -7.00624 -6.99258 -6.99223 -1.01946 -0.93904 -0.90640 -0.81131 -0.78385 -0.77746 -0.76288 -0.74585 -0.71063 -0.70209 -0.69219 -0.68269 -0.67920 -0.67573 -0.64708 -0.62499 -0.60420 -0.56975 -0.56905 -0.56260 -0.55088 -0.53876 -0.52989 -0.51433 -0.50531 -0.47799 -0.46527 -0.45890 -0.44535 -0.44017 -0.42930 -0.42157 -0.42051 -0.41539 -0.41131 -0.40336 -0.40067 -0.39494 -0.39277 -0.38664 -0.38358 -0.37649 -0.37415 -0.36815 -0.36203 -0.35454 -0.35274 -0.34483 -0.34236 -0.33894 -0.33149 -0.32986 -0.32524 -0.31796 -0.31263 -0.30723 -0.30310 -0.29186 -0.28724 -0.28047 -0.27752 -0.26754 -0.24934 -0.24138 -0.23584 -0.23289 -0.23135 -0.22131 -0.18994 -0.17806 -0.06549 -0.05509 -0.05098 -0.04963 -0.04337 -0.03075 -0.01391 -0.01044 0.02259 0.03533 0.07060 0.07795 0.08618 0.09121 0.09308 0.10088 0.10405 0.10733 0.11106 0.11796 0.11992 0.12777 0.12921 0.13401 0.13705 0.13896 0.13981 0.14312 0.15225 0.15487 0.16012 0.16290 0.16496 0.17012 0.17278 0.18434 0.18703 0.18930 0.19486 0.19806 0.19994 0.20817 0.21382 0.21691 0.22505 0.22749 0.23763 0.24052 0.25453 0.26110 0.26292 0.26681 0.27014 0.27396 0.27752 0.28391 0.28694 0.29009 0.29367 0.29657 0.30221 0.30976 0.31737 0.32040 0.32673 0.33009 0.33384 0.33681 0.34562 0.34850 0.35048 0.35404 0.35972 0.36181 0.36285 0.36895 0.37449 0.37725 0.38169 0.38360 0.38632 0.39356 0.39552 0.39850 0.40265 0.40524 0.40758 0.41513 0.41851 0.41945 0.42825 0.43109 0.43922 0.43974 0.44306 0.45365 0.46108 0.46521 0.47276 0.47493 0.48494 0.49254 0.49565 0.49881 0.50837 0.51112 0.52350 0.52991 0.53274 0.54037 0.55760 0.56329 0.57382 0.58820 0.59413 0.59694 0.60776 0.61695 0.61914 0.62336 0.63263 0.63738 0.64271 0.65290 0.65296 0.66907 0.67812 0.67918 0.68665 0.69546 0.69722 0.71268 0.72126 0.72666 0.75555 0.75712 0.77637 0.77996 0.78995 0.80017 0.81174 0.82359 0.82578 0.84647 0.87504 0.88334 0.89308 0.90167 0.91313 0.92577 0.93592 0.94424 0.95110 0.95742 0.96909 0.98168 0.98637 0.99512 1.00433 1.01267 1.03216 1.04414 1.05894 1.06931 1.07346 1.08484 1.08852 1.09660 1.11758 1.12177 1.12965 1.13565 1.15388 1.17109 1.18583 1.21380 1.22155 1.23308 1.26031 1.26301 1.26848 1.27825 1.30254 1.32256 1.34735 1.37941 1.39873 1.40348 1.45620 1.46723 1.50229 1.58381 1.60953 1.69152 5.87638 5.90779 5.91185 8.80220 22.27597 22.29967 22.42580 22.43443 22.50866 22.51479 22.55302 22.56162 22.57357 22.59104 22.60897 22.61994 22.63507 22.64713 22.65517 22.67392 22.68201 22.69224 22.71355 22.73020 22.77120 22.77953 22.78545 22.83223 31.55991 41.44593 41.52523 217.70300 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 Cl O O 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 -0.059880 -0.412483 -0.238569 -0.227231 0.162160 0.155321 0.206421 0.174214 -0.621362 -0.639006 0.310333 -0.621522 -0.360236 0.458394 0.555078 -0.372806 -0.418687 -0.419094 0.211236 -0.828823 -0.364943 -0.414770 -0.244303 -0.239521 -0.241851 -0.214717 -0.204262 -0.106950 0.232103 0.249730 0.255306 0.252986 0.262815 0.232292 0.226421 0.247952 0.302442 0.225315 0.226854 0.225762 0.257919 0.241031 0.228796 0.233156 0.231041 0.255228 0.255260 0.375451 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 Cl O O 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 -0.059880 -0.037033 -0.238569 -0.227231 0.162160 0.155321 0.206421 0.174214 -0.139528 -0.130715 0.310333 -0.358707 -0.127943 0.458394 0.555078 -0.146386 -0.170735 -0.116651 0.211236 -0.150891 -0.107023 -0.173739 -0.015508 -0.006366 -0.010810 0.040511 0.050998 -0.106950 0.00000 4.43869615e-01 2.07993345e-01 -8.76774614e-01 3.40064243e+02 -7.80418041e+01 2.94482218e+02 1.69364441e+00 -5.80486507e+00 2.30275735e+02 -22.0691 -8.6742 -5.7981 -3.2623 -0.0003 0.0006 0.0013 15.7149 19.7092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.9979 15.6633 19.6792 36.3927 41.3592 60.5076 65.0815 68.6771 72.6752 79.7692 97.2204 125.4916 153.1956 165.2219 185.8287 190.9040 241.1696 252.7723 272.1845 279.1531 298.8629 331.1398 359.9452 368.1980 393.5316 403.9121 404.9637 412.1626 419.9182 449.5827 474.3169 485.3836 506.3108 516.7565 557.2963 592.6329 593.8235 610.9894 616.0583 627.9343 638.1513 647.8121 682.7902 688.6257 699.6352 715.1712 730.0592 745.8189 763.0036 779.2375 792.0915 796.4376 805.8110 829.1962 835.8466 850.5911 866.0958 890.7095 897.4089 935.3053 936.0286 941.7601 949.7253 966.9098 975.1774 985.5809 988.2714 993.6021 1000.3208 1005.7290 1015.5116 1024.7654 1047.6928 1059.9084 1071.9512 1077.7406 1086.6931 1114.7449 1146.5770 1172.5476 1173.2661 1184.5438 1187.6643 1196.7958 1205.8367 1210.7681 1252.1642 1266.1942 1283.9716 1298.8569 1313.1305 1317.7478 1327.0689 1334.9912 1355.4155 1370.7338 1383.5785 1394.8317 1398.3142 1404.7987 1405.7128 1432.8983 1448.7956 1460.3908 1465.6614 1471.1273 1474.0279 1482.5354 1485.5941 1493.7295 1560.4220 1579.3626 1582.5368 1589.5884 1600.5539 1613.6937 1628.0805 1657.7751 2971.9666 3019.3920 3023.6383 3047.7094 3081.4725 3082.0183 3085.9381 3116.6331 3119.7393 3129.0339 3133.7192 3134.0026 3139.0285 3139.6559 3142.0814 3148.4622 3163.8023 3169.3478 3172.4842 3503.8229 3.7820 7.6405 8.6731 6.9435 6.3449 6.7018 5.1566 1.0940 4.2166 5.2572 4.7588 5.1720 5.3298 5.0912 5.9086 4.4632 4.4418 5.2241 5.6362 4.6170 5.1269 3.2837 3.4543 3.4527 4.0951 2.5940 2.9268 3.0968 4.4525 3.3510 3.6380 3.6105 3.9971 4.0788 4.0218 4.0898 3.4306 5.3282 5.0849 5.2320 4.8580 1.8729 3.5741 6.2243 4.1193 1.9059 3.3202 4.4005 3.9913 2.2937 3.1586 1.4299 3.8853 1.2489 1.8826 5.8005 1.2366 1.5107 2.6598 1.4407 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