Gaussian 09 GINC-KIMIK2027 CBGUSER 000025817 EM64L-G09RevD.01 29-Apr-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 266.18679999999983 0 1 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21699.inp" -scrdir="/scratch/" chk=000025817.chk nprocshared=4 mem=7GB #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 000025817 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 16 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 11 13 13 16 41 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 36 17 18 37 38 19 39 20 40 21 42 21 43 44 1.4228 1.3706 1.2243 1.4243 0.9724 1.4676 1.4676 1.451 1.5346 1.5412 1.0954 1.5346 1.5411 1.0954 1.5357 1.0949 1.0972 1.0971 1.095 1.5336 1.0977 1.0972 1.5346 1.0971 1.0944 1.0982 1.0955 1.0937 1.0955 1.5261 1.5205 1.5354 1.0995 1.3807 1.3807 1.0953 1.0929 1.3949 1.083 1.3949 1.0857 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 1 1 1 9 9 10 4 4 4 33 33 34 1 1 2 13 13 13 15 15 16 14 14 17 3 3 3 14 14 37 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 41 6 12 12 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 2 14 14 15 16 36 16 36 36 17 18 18 14 37 38 37 38 38 19 39 39 20 40 40 21 42 42 21 43 43 20 44 44 115.9346 107.4749 103.7968 115.8834 115.8737 99.6028 112.28 112.022 111.4809 110.7586 110.3142 99.608 112.2847 111.959 111.4767 110.758 110.3655 104.6072 112.9527 110.5105 111.9576 109.2242 107.567 104.6084 110.5214 112.9686 109.2278 111.9247 107.5683 112.6276 109.8035 110.3586 108.7788 110.0439 104.9325 112.6008 110.3754 106.4269 110.3855 111.186 105.5711 109.2445 110.1841 107.7718 112.1644 107.9556 109.3975 110.0206 114.3673 110.0102 107.7447 106.6474 107.7328 125.0177 109.8449 125.137 111.1445 110.0318 107.0667 112.3984 108.021 107.961 118.9507 118.9633 122.086 109.5607 108.7258 105.005 111.8678 112.8093 108.5824 118.9554 123.6244 117.3988 118.9499 121.541 119.5088 120.0003 120.0431 119.9555 120.0037 120.0002 119.9961 120.0048 119.9969 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 13 13 13 11 11 41 41 41 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 1 2 2 2 13 13 16 16 36 36 13 13 13 15 15 15 36 36 36 14 14 18 18 14 14 17 17 15 15 39 39 15 15 40 40 17 17 42 42 18 18 43 43 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 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 19 19 19 19 20 20 20 20 11 11 11 13 13 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 10 32 2 14 14 37 38 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 1 10 32 1 10 32 1 10 32 1 9 32 1 9 32 1 9 32 15 16 36 15 16 36 17 18 17 18 17 18 3 37 38 3 37 38 3 37 38 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 -177.945 58.408 -60.8939 0.0011 -179.7656 -59.8949 62.6402 178.6943 50.9294 -67.1491 168.071 179.1441 61.0656 -63.7143 -50.9191 67.1593 -168.0378 -179.1398 -61.0614 63.7415 60.3114 -61.0972 177.5175 -177.6874 60.9039 -60.4814 -29.6855 -151.6912 87.7525 88.9871 -33.0186 -153.5749 -147.7731 90.2212 -30.3351 55.765 177.1495 -67.6525 -55.0266 66.3579 -178.4441 -178.5192 -57.1347 58.0633 29.6582 -87.7898 151.6335 -89.0209 153.531 32.9544 147.6765 30.2284 -90.3483 -55.759 68.0967 -177.8217 55.0392 178.8949 -67.0236 178.5649 -57.5794 56.5022 0.0174 118.3491 -122.6396 122.673 -118.9954 0.0159 -118.2993 0.0324 119.0436 -162.2634 -39.795 80.8018 75.7708 -161.7608 -41.164 -38.671 83.7974 -155.6058 161.7242 39.7905 -79.9682 37.8741 -84.0596 156.1818 -78.9441 159.1222 39.3636 -147.3943 87.445 -29.6379 32.8393 -92.3213 150.5958 -89.9783 90.0074 33.8451 -146.1691 152.8457 -27.1686 -55.6109 -176.2562 60.9722 179.949 59.3038 -63.4678 60.9133 -59.7319 177.4965 179.9936 1.7252 0.0084 -178.2601 -179.9817 -0.1603 0.0036 179.825 -0.0117 -179.6174 178.3643 -1.2414 -0.0121 179.931 -179.8372 0.1059 0.0034 -179.8911 179.6093 -0.2851 0.0087 179.9031 -179.9344 -0.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12925 LenP2D= 40955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00272 0.00413 0.00466 0.00480 0.00546 0.00992 0.01035 0.01197 0.01599 0.01839 0.02091 0.02152 0.02156 0.02159 0.02160 0.02190 0.02240 0.02268 0.02311 0.02457 0.02574 0.03067 0.03528 0.03945 0.04075 0.04193 0.04475 0.04634 0.04880 0.04972 0.05034 0.05075 0.05161 0.05367 0.05422 0.05531 0.05665 0.05845 0.05899 0.06146 0.06774 0.06940 0.06950 0.07010 0.07266 0.07694 0.07830 0.07863 0.08493 0.08705 0.08774 0.09490 0.09798 0.11568 0.12961 0.13854 0.14689 0.15308 0.15511 0.15805 0.15931 0.15996 0.16000 0.16002 0.16007 0.16020 0.16091 0.16484 0.17732 0.18156 0.18503 0.21843 0.22001 0.22013 0.22665 0.24039 0.24677 0.25291 0.26081 0.26206 0.26349 0.26667 0.27002 0.28070 0.28554 0.28924 0.29314 0.30104 0.31554 0.32538 0.32948 0.33836 0.33905 0.33943 0.33996 0.34000 0.34020 0.34121 0.34182 0.34195 0.34199 0.34219 0.34238 0.34253 0.34318 0.34421 0.34475 0.34542 0.35263 0.35269 0.35273 0.35297 0.35688 0.38216 0.41249 0.42188 0.42675 0.43375 0.46413 0.46701 0.47543 0.49236 0.52806 0.53595 0.92230 RFO step: Lambda=-3.99113029D-08. 1 2 0.00078777 0.00000041 0.00000020 0.00000004 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 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 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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.85697 2.62780 2.36892 2.77239 1.87217 2.81808 2.82097 2.77638 2.94407 2.95978 2.08805 2.94420 2.95605 2.08787 2.96912 2.08820 2.08359 2.08368 2.08737 2.90506 2.08971 2.09166 2.91502 2.09206 2.08710 2.08854 2.08891 2.11023 2.08856 2.89155 2.89280 2.94412 2.08927 2.68250 2.67927 2.09661 2.08144 2.66912 2.06991 2.67075 2.07353 2.67300 2.07093 2.67134 2.07090 2.07072 2.03752 1.90546 1.79159 2.06276 2.06295 1.76117 1.94873 1.92332 1.95326 1.96400 1.90999 1.76233 1.94642 1.92236 1.95357 1.96395 1.91165 1.81637 1.95276 1.91623 1.96653 1.92975 1.88219 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1.94866 1.92334 1.95325 1.96407 1.90996 1.76235 1.94651 1.92238 1.95351 1.96397 1.91157 1.81638 1.95274 1.91623 1.96652 1.92972 1.88223 1.81695 1.91761 1.95091 1.92900 1.96711 1.88228 1.92045 1.92707 1.91302 1.92294 1.90832 1.87135 1.91799 1.91037 1.93259 1.90733 1.91918 1.87578 1.85873 1.90973 1.85902 1.97221 1.94257 1.91705 1.90428 2.01533 1.90359 1.87818 1.88013 1.87792 2.16423 1.93127 2.18762 1.96673 1.89373 1.87430 1.92860 1.90216 1.89643 2.11804 2.08802 2.07640 1.95875 1.94770 1.82940 1.90100 1.91932 1.90631 2.09932 2.08386 2.09970 2.10697 2.08682 2.08938 2.10223 2.08781 2.09314 2.09492 2.09186 2.09640 2.08653 2.09872 2.09793 -2.68366 1.46246 -0.60882 0.03846 -3.09212 -1.09651 1.04290 3.10411 0.88054 -1.19709 2.95971 -3.09789 1.10766 -1.01872 -0.87651 1.20112 -2.95576 3.10210 -1.10345 1.02285 1.03576 -1.08153 3.08524 -3.07093 1.09498 -1.02144 -0.52440 -2.65255 1.54144 1.54991 -0.57823 -2.66743 -2.57394 1.58109 -0.50811 1.02958 -3.12724 -1.06953 -0.93009 1.19627 -3.02920 -3.11952 -0.99316 1.06456 0.51346 -1.55250 2.64167 -1.55912 2.65810 0.56910 2.56249 0.49653 -1.59248 -1.03534 1.05935 3.12420 0.92461 3.01930 -1.19903 3.11530 -1.07319 0.99166 0.00636 2.06450 -2.11109 2.12536 -2.09969 0.00790 -2.05019 0.00795 2.11554 -2.89676 -0.79958 1.36708 1.25761 -2.92839 -0.76173 -0.79481 1.30237 -2.81416 2.87089 0.80315 -1.37742 0.77435 -1.29339 2.80922 -1.28066 2.93478 0.75421 -2.04751 2.09425 0.04736 1.10528 -1.03614 -3.08304 -0.91413 2.26892 1.20764 -1.89250 -2.99286 0.19019 -1.01889 3.09868 1.01020 3.09994 0.93431 -1.15416 1.01379 -1.15183 3.04288 -3.09937 0.06902 0.00104 -3.11375 3.09891 -0.04865 -0.00222 3.13340 0.00209 -3.13693 3.11664 -0.02238 0.00029 3.13862 -3.13534 0.00300 -0.00403 3.14145 3.13498 -0.00272 0.00284 3.14055 -3.13548 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.003902 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.765239e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 11 13 13 16 41 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 36 17 18 37 38 19 39 20 40 21 42 21 43 44 1.5118 1.3906 1.2536 1.4671 0.9907 1.4913 1.4928 1.4692 1.5579 1.5662 1.105 1.558 1.5643 1.1049 1.5712 1.105 1.1026 1.1026 1.1046 1.5373 1.1058 1.1069 1.5426 1.1071 1.1044 1.1052 1.1054 1.1167 1.1052 1.5301 1.5308 1.558 1.1056 1.4195 1.4178 1.1095 1.1015 1.4124 1.0953 1.4133 1.0973 1.4145 1.0959 1.4136 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 16 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 1 1 1 9 9 10 4 4 4 33 33 34 1 1 2 13 13 13 15 15 16 14 14 17 3 3 3 14 14 37 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 41 6 12 12 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 2 14 14 15 16 36 16 36 36 17 18 18 14 37 38 37 38 38 19 39 39 20 40 40 21 42 42 21 43 43 20 44 44 116.7414 109.1745 102.6504 118.1874 118.1985 100.9076 111.6542 110.1979 111.9135 112.5287 109.4345 100.9739 111.5218 110.1429 111.9311 112.5259 109.5293 104.0706 111.8847 109.7918 112.6741 110.5665 107.8415 104.1055 109.8691 111.7826 110.5211 112.7076 107.8449 110.0326 110.4139 109.6064 110.1782 109.3419 107.2169 109.8953 109.4576 110.7315 109.282 109.9597 107.4686 106.5058 109.4114 106.5172 112.9986 111.3016 109.8359 109.1089 115.4715 109.067 107.6113 107.7226 107.5957 124.0008 110.6446 125.351 112.7017 108.4869 107.3822 110.5128 108.9911 108.6452 121.3526 119.638 118.9678 112.2227 111.6005 104.8209 108.9178 109.9696 109.2199 120.2827 119.4002 120.2991 120.721 119.5633 119.7149 120.4483 119.6231 119.9284 120.0308 119.856 120.1129 119.549 120.25 120.2006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 13 13 13 11 11 41 41 41 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 1 2 2 2 13 13 16 16 36 36 13 13 13 15 15 15 36 36 36 14 14 18 18 14 14 17 17 15 15 39 39 15 15 40 40 17 17 42 42 18 18 43 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 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 19 19 19 19 20 20 20 11 11 11 13 13 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 10 32 2 14 14 37 38 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 1 10 32 1 10 32 1 10 32 1 9 32 1 9 32 1 9 32 15 16 36 15 16 36 17 18 17 18 17 18 3 37 38 3 37 38 3 37 38 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 -153.6792 83.8765 -34.7931 2.1839 -177.1659 -62.863 59.7146 177.8144 50.4548 -68.5866 169.576 -177.4989 63.4597 -58.3778 -50.221 68.8196 -169.3505 177.7393 -63.2201 58.6098 59.3571 -61.956 176.7834 -175.944 62.7429 -58.5176 -30.0511 -151.9859 88.3142 88.803 -33.1318 -152.8317 -147.477 90.5882 -29.1117 58.9863 -179.1798 -61.286 -53.2954 68.5385 -173.5677 -178.737 -56.9031 60.9907 29.4177 -88.9507 151.3591 -89.3274 152.3042 32.6141 146.8159 28.4475 -91.2427 -59.3283 60.6918 178.9941 52.9662 172.9864 -68.7113 178.4876 -61.4923 56.81 0.3686 118.2887 -120.9587 121.7792 -120.3008 0.4518 -117.4634 0.4567 121.2093 -165.9645 -45.8097 78.3261 72.0616 -167.7836 -43.6478 -45.5324 74.6223 -161.2419 164.5011 46.0237 -78.9113 44.3744 -74.103 160.962 -73.3617 168.1609 43.2259 -117.3887 119.9016 2.6502 63.2722 -59.4374 -176.6889 -52.3919 129.9809 69.1758 -108.4514 -171.4993 10.8735 -58.3246 177.5919 57.9362 177.6492 53.5657 -66.0901 58.1154 -65.9681 174.3761 -177.5837 3.9523 0.059 -178.405 177.5603 -2.7789 -0.1237 179.5372 0.1168 -179.7375 178.567 -1.2874 0.0127 179.8256 -179.6476 0.1653 -0.2281 179.9949 179.6258 -0.1512 0.1631 179.9403 -179.6493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302912 0.000000 2.878733 3.757341 0.000000 4.153812 5.223611 5.688574 0.000000 3.768931 5.176807 5.819043 1.467586 0.000000 3.777411 4.202957 5.440434 1.467563 2.309722 0.000000 4.384372 5.253103 6.792967 2.293496 1.534577 2.429398 0.000000 4.388984 4.638888 6.580861 2.293569 2.429376 1.534581 1.535678 0.000000 2.411381 4.219218 4.640229 2.498795 1.541151 2.873221 2.542080 3.220388 0.000000 2.426141 2.780947 4.102789 2.498814 2.873391 1.541112 3.220711 2.541988 2.546108 0.000000 1.422824 2.709606 3.985693 2.984662 2.558466 2.558862 2.996433 2.996424 1.533600 1.534595 0.000000 4.362497 5.650485 5.152224 1.451026 2.473565 2.473414 3.674131 3.674129 3.024484 3.024319 3.572759 0.000000 1.370604 1.224333 2.847766 5.100306 4.903803 4.383375 5.281061 4.967239 3.684029 2.871440 2.368278 5.333995 0.000000 2.372258 2.445119 2.418822 6.361787 6.132645 5.785771 6.672015 6.462489 4.765024 4.260193 3.698101 6.362278 1.526082 0.000000 3.633738 2.889895 3.777261 7.608141 7.342400 6.860817 7.661954 7.358920 6.005893 5.341551 4.813830 7.744162 2.512921 1.520473 0.000000 3.148665 3.286286 1.424330 6.580138 6.626835 6.076413 7.372593 7.050046 5.364039 4.589760 4.406375 6.266787 2.508342 1.535436 2.539403 0.000000 4.597190 3.317064 4.264291 8.273404 8.209592 7.376872 8.477781 7.952296 6.984305 5.871499 5.668508 8.363966 3.314818 2.500111 1.380701 2.884508 0.000000 4.216703 3.691928 4.857748 8.274728 7.784699 7.584223 7.991122 7.861610 6.399788 6.128838 5.329967 8.542367 3.315237 2.500261 1.380688 3.744254 2.416169 0.000000 5.832349 4.371574 5.642487 9.505441 9.395938 8.533550 9.530024 8.974184 8.183727 7.066157 6.839281 9.683510 4.536068 3.781939 2.391018 4.243241 1.394920 2.789892 0.000000 5.537339 4.662233 6.103357 9.506486 9.026982 8.713270 9.099704 8.893767 7.690867 7.281255 6.561337 9.837923 4.536273 3.782009 2.390954 4.868660 2.789779 1.394937 2.415956 0.000000 6.227299 4.947373 6.431944 10.065461 9.763527 9.141723 9.812525 9.405548 8.494496 7.694164 7.227317 10.352907 5.036855 4.281228 2.760755 5.069118 2.415960 2.416072 1.394787 1.394851 0.000000 4.568137 6.185906 6.471873 2.135214 1.095356 3.295387 2.178592 3.342019 2.178776 3.923740 3.503375 2.805367 5.802867 6.920704 8.177813 7.383297 9.115463 8.555393 10.316776 9.825371 10.637537 0.000000 4.581498 4.662219 5.845898 2.134458 3.294952 1.095397 3.341659 2.178619 3.923613 2.179424 3.504447 2.804472 4.993129 6.357869 7.382907 6.470262 7.720657 8.223912 8.857777 9.299526 9.586164 4.181583 0.000000 4.264158 5.095115 6.936289 3.247631 2.205466 3.209837 1.094864 2.194178 2.651150 3.609051 2.988080 4.547418 5.110409 6.460699 7.321034 7.363985 8.223273 7.472724 9.188621 8.523409 9.324299 2.755887 4.176429 0.000000 5.457522 6.326758 7.796320 2.777690 2.176870 3.154979 1.097228 2.161442 3.452468 4.203458 4.079217 4.127078 6.377251 7.762636 8.756190 8.436073 9.568623 9.058522 10.608772 10.150965 10.875938 2.368893 3.879424 1.768559 0.000000 5.462949 5.575982 7.524169 2.778187 3.155295 2.176939 2.161418 1.097133 4.203345 3.452251 4.079184 4.127528 5.994905 7.497376 8.365095 8.020414 8.880309 8.890102 9.870019 9.878659 10.333412 3.880518 2.368633 2.905770 2.258269 0.000000 4.270975 4.079531 6.615100 3.247715 3.209415 2.205778 2.193884 1.095013 3.608053 2.651030 2.987610 4.547426 4.602373 6.125070 6.827402 6.862366 7.374340 7.258572 8.285937 8.182899 8.657064 4.176112 2.757035 2.353933 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3.830381 5.249398 6.860657 1.491265 0.000000 3.857685 4.651755 5.866653 1.492792 2.329669 0.000000 4.437857 5.186537 7.405820 2.351655 1.557933 2.467625 0.000000 4.448453 4.779880 6.800516 2.353993 2.466984 1.558003 1.571192 0.000000 2.443273 4.194774 5.737681 2.529972 1.566247 2.904118 2.588748 3.273302 0.000000 2.493054 3.333969 4.357024 2.527587 2.903856 1.564275 3.279045 2.587437 2.568228 0.000000 1.511844 2.789602 4.560488 2.988370 2.542832 2.543372 2.971779 2.966876 1.537294 1.542562 0.000000 4.562648 6.262074 6.573202 1.469197 2.540127 2.541589 3.758469 3.760605 3.121969 3.117497 3.683728 0.000000 1.390574 1.253577 2.937726 5.361723 4.986403 4.671220 5.288845 5.084990 3.690947 3.208905 2.472108 5.784007 0.000000 2.403209 2.476372 2.511670 6.584169 6.228766 6.010622 6.710410 6.569004 4.801406 4.487579 3.814290 6.762915 1.530142 0.000000 3.492391 3.137189 3.848328 7.721340 7.138886 7.183217 7.486291 7.508632 5.665630 5.731057 4.808474 8.017257 2.548072 1.530802 0.000000 3.480787 3.041667 1.467083 7.286681 7.205220 6.519770 7.643714 7.211075 5.911801 4.960291 4.737027 7.372912 2.506071 1.557962 2.538117 0.000000 4.271289 3.111640 4.570272 8.318594 7.692907 7.613462 7.761627 7.702089 6.333703 6.232208 5.333732 8.816106 3.090747 2.572864 1.419520 3.204226 0.000000 4.315685 4.463759 4.777995 8.489549 7.808598 8.152881 8.312401 8.526476 6.264763 6.734079 5.695193 8.654437 3.703099 2.549535 1.417810 3.535901 2.444321 0.000000 5.527297 4.417549 5.897496 9.533622 8.782904 8.881976 8.790038 8.850383 7.420302 7.554552 6.549214 10.069430 4.440358 3.867482 2.456033 4.475744 1.412435 2.818511 0.000000 5.565074 5.457920 6.062277 9.685729 8.887212 9.350910 9.282584 9.578798 7.364663 7.976199 6.849800 9.930773 4.889788 3.855919 2.460672 4.721695 2.827433 1.413300 2.443621 0.000000 6.082624 5.443249 6.540987 10.165085 9.336032 9.682236 9.504707 9.729137 7.888537 8.340579 7.226495 10.582262 5.192609 4.375051 2.845067 5.109006 2.453699 2.448556 1.414489 1.413610 0.000000 4.623166 6.214162 7.740020 2.140706 1.104950 3.317618 2.228721 3.401850 2.196749 3.949970 3.497845 2.816438 5.855418 6.994497 7.832856 8.059730 8.453331 8.353548 9.471479 9.385366 9.907167 0.000000 4.666610 5.289211 6.095034 2.141276 3.316493 1.104855 3.399413 2.228675 3.951454 2.196169 3.500348 2.818767 5.369361 6.644842 7.908638 6.931874 8.325469 8.929872 9.639244 10.168064 10.491838 4.198903 0.000000 4.281566 4.797872 7.417212 3.304296 2.220727 3.255013 1.105028 2.242390 2.681817 3.669195 2.954618 4.638299 4.979094 6.393332 6.967050 7.441403 7.124016 7.774028 8.043361 8.627053 8.754030 2.800341 4.247493 0.000000 5.513577 6.263382 8.479165 2.833827 2.192289 3.202329 1.102588 2.213932 3.492768 4.268135 4.058529 4.186780 6.387925 7.801887 8.547807 8.744742 8.801018 9.335004 9.781680 10.267295 10.477727 2.410829 3.951296 1.784202 0.000000 5.527531 5.758751 7.686919 2.842914 3.207552 2.193380 2.213386 1.102636 4.267116 3.490127 4.054333 4.196622 6.135803 7.620534 8.576343 8.178532 8.720664 9.618626 9.860070 10.664717 10.778834 3.962203 2.409714 2.974986 2.345071 0.000000 4.291084 4.088811 6.453954 3.303048 3.248587 2.219174 2.242473 1.104589 3.652558 2.676516 2.939840 4.636212 4.632960 6.155508 6.997694 6.735291 7.018274 8.117386 8.140066 9.107050 9.121365 4.243783 2.802990 2.423584 2.980263 1.783926 0.000000 2.786775 4.378054 6.279980 3.482663 2.210027 3.866592 2.912921 3.904706 1.105826 3.511717 2.181492 4.123410 3.885943 4.908351 5.489519 6.208743 6.097162 5.956093 7.027835 6.909124 7.400684 2.522110 4.951182 2.620253 3.719642 4.892548 4.154179 0.000000 2.552609 4.695123 5.562321 2.794543 2.200391 3.397660 3.537975 4.125182 1.106860 2.933162 2.171530 2.822621 3.935463 4.772217 5.738714 5.844072 6.619528 6.179011 7.726413 7.355695 8.059456 2.536459 4.304385 3.757272 4.343877 5.061771 4.582772 1.781171 0.000000 2.608839 3.852415 3.925615 2.784380 3.389171 2.196885 4.124319 3.535255 2.928878 1.107073 2.175535 2.808439 3.435964 4.423335 5.816428 4.759497 6.516827 6.713098 7.876209 8.041935 8.558449 4.292718 2.537196 4.593711 5.054321 4.341455 3.753155 3.946362 2.867943 0.000000 2.851220 2.864864 3.987534 3.482573 3.867609 2.211313 3.914907 2.916979 3.508160 1.104448 2.182301 4.119143 3.072540 4.370023 5.593326 4.587232 5.909851 6.754282 7.256442 7.961638 8.184227 4.951185 2.525335 4.175416 4.899500 3.720093 2.622844 4.321410 3.945270 1.783111 0.000000 2.111218 2.418725 5.019698 3.590946 2.956276 2.942496 2.815184 2.799128 2.195265 2.181280 1.105207 4.555095 2.552426 4.034180 4.778335 4.981303 5.015525 5.772130 6.149390 6.783549 6.951999 3.918414 3.900910 2.472480 3.900661 3.882262 2.438132 2.444256 3.082597 3.072388 2.418862 0.000000 5.275746 7.124191 7.488944 2.108025 2.801392 3.463647 4.119388 4.448201 3.520794 4.114051 4.428573 1.105403 6.579686 7.503094 8.680849 8.227507 9.531565 9.191182 10.725923 10.427242 11.141627 2.625437 3.790512 4.991641 4.339319 4.806347 5.405408 4.351896 3.118791 3.837610 5.155523 5.271219 0.000000 3.889966 5.787256 5.727510 2.194693 2.922492 2.929240 4.266056 4.269062 2.907795 2.909177 3.355467 1.116687 5.134988 5.937446 7.230391 6.530709 8.141339 7.798401 9.404281 9.111699 9.846141 3.277651 3.289874 4.970748 4.886947 4.897182 4.968683 3.916052 2.306303 2.300298 3.916798 4.378832 1.793279 0.000000 5.280259 6.788568 6.799490 2.107355 3.461936 2.795717 4.445272 4.119171 4.113234 3.504063 4.419917 1.105219 6.389125 7.353829 8.697346 7.765314 9.471534 9.405887 10.777320 10.722072 11.354611 3.792458 2.620274 5.405748 4.797375 4.348903 4.987037 5.155735 3.846919 3.091871 4.335039 5.257440 1.785280 1.792953 0.000000 2.364184 3.316417 2.742527 6.406806 6.061790 6.058059 6.785929 6.778341 4.577068 4.573237 3.874090 6.380042 2.138796 1.105592 2.160370 2.179667 3.461457 2.607333 4.614920 4.018295 4.842423 6.712010 6.709296 6.556635 7.849547 7.841121 6.537035 4.705790 4.306539 4.306735 4.689808 4.341728 7.025869 5.453677 7.011560 0.000000 4.365534 4.064174 2.140491 8.248864 8.144020 7.558700 8.659913 8.288669 6.786125 5.995421 5.720722 8.230106 3.467665 2.186095 2.718883 1.109481 3.460642 3.357084 4.509370 4.433148 4.921607 8.941255 7.964765 8.435720 9.759496 9.266662 7.832145 7.021036 6.616512 5.705745 5.671977 5.997531 9.036713 7.317995 8.626243 2.541946 0.000000 3.942757 2.779766 2.047493 7.605810 7.527631 6.664262 7.750783 7.192057 6.327236 5.154143 4.998906 7.860348 2.726848 2.193754 2.833336 1.101452 2.981953 4.040327 4.238108 5.041630 5.125621 8.456514 7.033770 7.492214 8.846342 8.111211 6.570276 6.607427 6.431473 5.136158 4.571538 5.031420 8.774266 7.121979 8.210525 3.092036 1.802420 0.000000 4.183233 2.475144 4.370682 7.981672 7.451402 7.116195 7.361671 7.127883 6.221911 5.778987 5.042100 8.584580 2.867953 2.777317 2.177479 3.157184 1.095348 3.435997 2.180788 3.922565 3.446663 8.305808 7.760500 6.750930 8.400499 8.091554 6.347172 6.093287 6.626986 6.168484 5.300318 4.603546 9.378059 7.994026 9.165779 3.826925 3.660952 2.619323 0.000000 4.275184 4.938883 4.746118 8.308130 7.677334 8.119603 8.376887 8.648029 6.112118 6.714727 5.714045 8.298886 3.959947 2.742655 2.179293 3.729665 3.439299 1.097267 3.915757 2.176877 3.440774 8.140674 8.883747 7.938938 9.384186 9.745020 8.368561 5.857575 5.837375 6.540036 6.869976 5.987274 8.766481 7.372504 9.055042 2.337577 3.476617 4.475502 4.342978 0.000000 3.530906 4.087253 0.990712 6.554058 6.782820 5.965963 7.524801 7.038162 5.624215 4.488722 4.656575 6.275137 3.287345 2.719760 4.102921 2.022032 5.063654 4.793407 6.352608 6.141884 6.817408 7.569901 6.211211 7.598914 8.577452 7.939548 6.834095 6.189541 5.261485 3.858732 4.347385 5.292969 7.116042 5.330035 6.519550 2.534620 2.410432 2.881528 5.031242 4.534038 0.000000 6.278893 4.857680 6.609956 10.118757 9.360152 9.375881 9.198921 9.203126 8.088136 8.114111 7.153650 10.764877 5.128219 4.744759 3.445911 5.218652 2.173969 3.914383 1.095887 3.437618 2.179108 10.081611 10.110389 8.398723 10.157101 10.159519 8.401875 7.681986 8.501641 8.535073 7.720420 6.616540 11.450428 10.167799 11.449693 5.585910 5.305423 4.782375 2.506843 5.011622 7.167856 0.000000 6.335723 6.469038 6.867451 10.370145 9.531592 10.152189 10.020795 10.417878 7.995104 8.800235 7.635818 10.530703 5.808025 4.725838 3.450364 5.588652 3.923289 2.177247 3.438990 1.095873 2.180287 9.935343 10.990725 9.371039 10.974745 11.512763 10.010878 7.486258 7.892862 8.803049 8.868571 7.637954 10.946212 9.679718 11.354359 4.692353 5.187778 6.009200 5.018379 2.502750 6.830683 4.346411 0.000000 7.131993 6.446757 7.607825 11.156728 10.267000 10.690462 10.385167 10.663080 8.839960 9.381820 8.230508 11.604817 6.257924 5.470753 3.940842 6.163891 3.446510 3.442650 2.182467 2.181146 1.095775 10.799696 11.519230 9.578943 11.323690 11.700534 10.034227 8.280664 9.033428 9.630258 9.221681 7.903090 12.134096 10.884211 12.400079 5.916397 5.918347 6.133171 4.352148 4.346664 7.887736 2.513273 2.514623 0.000000 0.6338108 0.1388618 0.1309122 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= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12804 LenP2D= 40307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.91D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.334321917441 -940.478246818401 -0.143924900960 -940.601592159788 -0.123345341387 -939.716868512982 0.884723646806 -940.674328798148 -0.957460285166 -940.755065831635 -0.080737033486 -940.761309646907 -0.006243815273 -940.761999043422 -0.000689396515 -940.762047516158 -0.000048472737 -940.762062427896 -0.000014911738 -940.762146440097 -0.000084012201 -940.762146705280 -0.000000265183 -940.762146846014 -0.000000140734 -940.762147152434 -0.000000306419 -940.762147192674 -0.000000040241 -940.762147193745 -0.000000001071 -940.762147193906 -0.000000000161 -940.762147193866 0.000000000040 -940.762147194 18 9.375794117537e+02 -5.662736805900e+03 2.050188323040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.58604019e-01 1.12577692e-01 9.44989975e-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 8 8 8 7 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 -0.018600761 0.014097071 0.022510979 -0.002695754 -0.024809114 -0.029315895 0.021585784 0.017663678 -0.010593148 0.012835767 0.015824587 -0.001040022 -0.000080114 -0.009502619 0.000670884 -0.000532144 -0.006852602 0.000666298 0.004945082 -0.012512691 0.007774996 -0.000392962 -0.011949036 -0.009870855 -0.007376386 0.003645762 0.011683285 0.004381183 -0.002350410 -0.015034077 0.036925310 -0.014522570 -0.013938952 0.009034945 0.006406250 -0.002065336 -0.018973574 0.021726776 0.021390158 -0.010287404 -0.005856515 0.001250992 0.036337281 0.023719900 0.005405415 -0.002010379 -0.000292774 -0.002981480 -0.014958262 -0.001921793 -0.019222977 -0.008867187 -0.012336321 0.011894412 -0.006687292 0.000844246 -0.009649947 -0.004502866 -0.009011979 0.009450447 -0.011656300 -0.006214465 -0.002634188 0.003254623 0.005174935 0.003611881 0.001132731 0.005480465 -0.004386469 -0.003217768 -0.003472415 0.005497877 0.003554583 -0.000267572 0.003272235 0.001586664 -0.000146085 -0.004508388 -0.005462854 -0.002773914 -0.003350463 -0.000010665 -0.003965171 0.005451216 -0.000477160 0.007392155 -0.001502716 -0.000308799 0.007301453 0.002572636 -0.005130757 -0.002216292 -0.000553249 -0.002041194 -0.007227341 -0.002974893 0.004381555 0.001535352 0.005128868 -0.011580468 0.007044920 0.002952581 0.000940847 0.001727101 -0.006312608 0.002976603 0.002169428 0.004967146 -0.013402386 -0.001516629 0.002460238 -0.000672814 -0.002479275 -0.005090405 0.005610636 0.004988414 -0.002067292 0.004835895 0.000487131 0.005570818 0.007612657 0.001869723 0.015246479 -0.003435780 0.000851089 -0.005643184 -0.002754703 -0.004439990 0.004389441 -0.005815415 -0.003312862 -0.001082737 0.036925310 0.010016806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.792166416192 -940.792180043760 -0.000013627568 -940.792180009672 0.000000034087 -940.792180110831 -0.000000101159 -940.792180127575 -0.000000016744 -940.792180134684 -0.000000007109 -940.792180134925 -0.000000000241 -940.792180134925 0.000000000000 -940.792180134945 -0.000000000020 -940.792180135 9 9.360865912421e+02 -5.576671327593e+03 2.008090516095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.801175 -18.765089 -18.756661 -13.982417 -10.024975 -9.954967 -9.952174 -9.927784 -9.926893 -9.925163 -9.923200 -9.909895 -9.909791 -9.909510 -9.908297 -9.907542 -9.903447 -9.894389 -9.890866 -9.889988 -9.889491 -1.002006 -0.932402 -0.925583 -0.851881 -0.783790 -0.736255 -0.720704 -0.692884 -0.687114 -0.676193 -0.658153 -0.612265 -0.598978 -0.583636 -0.564126 -0.549376 -0.532090 -0.513061 -0.501352 -0.479876 -0.466637 -0.462655 -0.451375 -0.438725 -0.418668 -0.415171 -0.406615 -0.399827 -0.393514 -0.390816 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0.469797 0.473546 0.476947 0.489682 0.494788 0.509650 0.515298 0.528824 0.533408 0.539894 0.566987 0.570059 0.581720 0.610169 0.620900 0.628355 0.632672 0.650200 0.666440 0.687218 0.698641 0.703438 0.726216 0.748295 0.786746 0.802107 0.813944 0.835535 0.850503 0.853703 0.868075 0.876810 0.888654 0.894026 0.907340 0.912043 0.915310 0.931026 0.938838 0.943542 0.974966 0.981883 0.991264 1.017436 1.034953 1.041417 1.046996 1.052041 1.057805 1.068712 1.084025 1.103536 1.110519 1.116788 1.129476 1.146821 1.152493 1.171204 1.178666 1.186473 1.197471 1.208740 1.220684 1.240982 1.258607 1.270907 1.299457 1.338401 1.394386 1.416792 1.461325 1.500983 1.528390 1.555750 1.652194 1.746240 1.802185 22.295214 22.447669 22.465282 22.534781 22.553198 22.555141 22.560369 22.585813 22.604320 22.628292 22.642802 22.679717 22.680179 22.687311 22.692812 22.696284 22.776241 31.545130 41.480578 41.543810 41.568710 29.115172 29.118762 29.116802 22.048567 15.956470 15.959471 15.959600 15.954795 15.959409 15.959229 15.955573 15.955010 15.957834 15.955853 15.956161 15.955862 15.954425 15.956201 15.957592 15.956172 15.957503 2.479591 2.545736 2.799702 1.619418 1.490214 1.561070 1.560004 1.472819 1.437007 1.605086 1.672552 1.533297 1.599319 1.433904 1.622492 1.434961 1.506804 1.347870 1.555855 1.250889 1.444746 1.096494 1.137602 1.562653 1.385115 1.363572 1.338621 1.368239 1.509890 1.282579 1.480994 1.326412 1.223006 1.248651 1.260403 1.206890 1.310520 1.389906 1.318192 1.398935 1.078311 1.422274 1.486642 1.457518 1.450589 1.675798 1.613585 1.307177 1.973302 1.417084 1.348940 2.155648 1.783658 1.371964 2.145796 1.729749 1.776784 1.933332 1.371137 1.875767 1.449680 1.977399 1.322509 1.384670 1.480084 1.451039 1.230164 1.153789 1.335127 1.295356 1.335002 1.244846 1.322725 1.344464 1.206304 1.373314 1.353975 1.307962 1.665632 1.400439 1.343254 1.454785 1.462387 1.384994 1.307061 1.226624 1.366983 1.356178 1.588538 1.488000 1.466354 1.424910 1.596447 1.098312 1.407065 1.415957 1.575218 1.532428 1.266339 1.322538 1.574630 1.472829 1.451920 1.605770 1.508459 1.360511 1.577468 1.414265 1.695735 1.339120 1.652228 1.611192 1.638425 1.628503 1.528780 1.490396 1.979136 2.258694 2.067324 1.496048 1.551558 1.972037 1.706733 1.834882 1.639029 1.903629 1.993497 1.871707 1.856495 2.145736 2.600680 2.234858 2.657457 2.111222 2.500391 2.028266 2.217850 2.123607 2.266778 2.020742 2.247336 1.904501 1.891379 1.737429 2.051804 2.227573 2.054574 2.110154 2.054898 2.025551 2.214620 2.573110 2.489317 2.288541 2.131106 2.279634 2.134830 2.231098 2.446075 1.567066 2.520754 2.753004 2.479775 2.519169 2.580561 3.052441 2.870325 2.786767 2.793458 2.541059 2.757587 2.752170 2.717217 2.955868 2.906405 2.962722 2.928868 2.992158 2.971865 2.870922 2.713802 3.068787 3.021800 3.054799 2.936552 2.928374 2.712402 2.886470 2.747128 2.794326 2.671681 2.727184 2.828498 2.661064 2.716912 2.707523 2.785946 2.641267 2.683966 2.845643 2.693520 2.806875 2.829926 2.941676 2.760676 2.897271 3.081422 3.123357 2.990527 4.111091 3.075081 4.845845 5.100579 5.295106 57.409658 57.411345 57.407875 57.402843 57.395265 57.405055 57.400004 57.415360 57.413327 57.394419 57.398461 57.394067 57.369799 57.390208 57.383502 57.394130 57.381844 80.072665 105.850692 105.846931 105.839482 9.360865912421D+02 PT6582.300S 2017-04-29T05:51:49.000+02:00 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 O O O N 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 -0.239072 -0.207457 -0.401962 -0.037374 -0.135235 -0.173167 -0.470776 -0.469260 -0.541351 -0.520780 0.000087 -0.673406 0.311891 -0.445685 0.523523 -0.401205 -0.376224 -0.439556 -0.259991 -0.236409 -0.244936 0.243184 0.242846 0.197959 0.236621 0.236456 0.206987 0.218441 0.234020 0.247402 0.272174 0.239547 0.224628 0.209709 0.229371 0.241498 0.221836 0.227353 0.230153 0.242700 0.339508 0.230997 0.231338 0.233615 0.00000 -9.95497 -9.95217 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22.64280 22.67972 22.68018 22.68731 22.69281 22.69628 22.77624 31.54513 41.48058 41.54381 41.56871 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 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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 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13244 0.85920 0.95198 0.91384 1.00432 1.21610 1.18619 0.20164 0.43627 0.37904 1.13252 0.85916 0.97379 0.86067 1.27727 1.05192 1.05120 0.43900 0.34598 0.25934 1.13237 0.85947 0.94865 0.90616 1.14611 1.16952 1.11759 0.39387 0.39184 0.35544 1.15942 0.83086 0.83392 0.73132 1.17666 0.92950 0.90300 0.36171 0.07337 0.05521 1.17442 0.81407 0.73104 0.57887 0.84694 0.81549 0.90716 0.11110 0.01716 0.14841 1.17442 0.81404 0.72990 0.58899 0.85510 0.90124 0.81309 0.12220 0.10427 0.05300 1.17432 0.81418 0.72544 0.62845 0.93060 0.88644 0.83390 0.21291 0.15813 0.07955 1.17431 0.81418 0.72514 0.63018 0.93258 0.83913 0.88023 0.21427 0.07793 0.15849 1.17427 0.81417 0.72259 0.63982 0.87130 0.92656 0.87355 0.09276 0.25783 0.13888 1.17427 0.81418 0.72308 0.63308 0.86758 0.88967 0.91518 0.07912 0.15987 0.23374 1.17448 0.81400 0.74414 0.57326 0.72545 0.89504 0.91099 -0.01856 0.09834 0.05361 1.17426 0.81439 0.73337 0.68989 0.93451 0.84278 0.90849 0.21320 0.13549 0.19903 1.17465 0.81387 0.80456 0.26303 0.84562 0.77339 0.80918 0.03849 0.11907 0.06569 1.17426 0.81390 0.71954 0.69928 0.86737 0.86943 0.91744 0.11566 0.10637 0.16175 1.17440 0.81398 0.75317 0.40397 0.84250 0.83123 0.90465 -0.01651 0.01749 -0.20549 1.17445 0.81419 0.74547 0.62165 0.80640 0.82046 0.94359 0.09909 0.13430 0.19470 1.17438 0.81402 0.75219 0.56398 0.87084 0.82351 0.92006 0.11230 0.13372 0.21392 1.17440 0.81405 0.75245 0.55377 0.86955 0.83966 0.90089 0.14829 0.22558 0.16549 1.17442 0.81413 0.75550 0.52745 0.86361 0.83445 0.90508 0.07984 0.19530 0.08118 1.17442 0.81415 0.75550 0.52185 0.86493 0.82521 0.91338 0.10594 0.11596 0.13153 1.17442 0.81417 0.75554 0.53478 0.87761 0.83295 0.89112 0.17586 0.17682 0.00924 0.52005 0.24607 0.51960 0.24621 0.51510 0.28741 0.51594 0.25572 0.51613 0.25478 0.51464 0.27935 0.51279 0.26617 0.51232 0.26507 0.51207 0.27127 0.51141 0.23887 0.51523 0.23278 0.51246 0.26200 0.51244 0.29636 0.51242 0.25987 0.51287 0.24402 0.51399 0.27116 0.51392 0.24007 0.51113 0.21520 0.51656 0.25285 0.49026 0.17409 0.51587 0.25710 0.51610 0.25731 0.51582 0.25481 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 O O O N 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 -0.281015 -0.250856 -0.421009 -0.054959 -0.144652 -0.156246 -0.443907 -0.446437 -0.511739 -0.489766 0.029254 -0.645389 0.292461 -0.444998 0.480611 -0.354315 -0.378904 -0.444122 -0.230959 -0.222869 -0.242516 0.233877 0.234190 0.197492 0.228344 0.229089 0.206010 0.221038 0.222609 0.216656 0.249713 0.251987 0.225547 0.191201 0.227709 0.243105 0.214855 0.246007 0.273674 0.230588 0.335646 0.227030 0.226592 0.229372 0.00000 -1.08052613e-01 1.85279604e-01 1.15432511e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2746 0.4709 2.9340 2.9842 -118.3549 -121.3158 -125.7716 2.3652 -2.9412 6.8745 3.4592 0.4983 -3.9575 2.3652 -2.9412 6.8745 -103.3319 -4.0440 27.7193 -7.5807 -19.9893 19.0814 -11.4592 -11.6551 24.1258 -11.0131 -9229.4850 -1384.6908 -968.0168 313.7752 46.0730 41.9717 155.7092 112.3375 89.8688 -1642.4648 -1539.9415 -437.8839 35.5215 42.9188 23.2642 0 -940.7921801 2.755E-9 1.872E-5 2.5718227,0.3704575,-2.9422802,1.7584797,-2.1867121,5.110989 C01 [X(C17H23N1O3)] -0.1080526 0.1852796 1.1543251 @ -0.000016552 -0.000041762 -0.000013459 -0.000005173 -0.000033040 -0.000051412 0.000005231 0.000016526 -0.000031889 -0.000020485 -0.000013179 -0.000016258 0.000006779 0.000003044 0.000005089 0.000018196 -0.000008942 0.000026676 -0.000000725 -0.000000758 -0.000003909 0.000011301 -0.000014703 -0.000000411 0.000016701 0.000003780 0.000028398 -0.000019782 0.000013964 -0.000019939 -0.000028103 0.000026944 -0.000026885 0.000003991 0.000016087 0.000014899 0.000016899 0.000048903 0.000103242 0.000065531 0.000049867 -0.000032291 -0.000016500 -0.000028521 -0.000050789 -0.000038969 -0.000047789 0.000022324 -0.000014392 -0.000003092 0.000018154 -0.000011163 0.000002817 0.000009831 0.000004455 0.000008556 0.000010967 0.000005182 0.000004489 0.000000333 0.000004721 0.000000063 -0.000001193 -0.000001042 0.000009218 0.000006510 -0.000002714 0.000002124 0.000000183 -0.000001196 0.000005141 0.000004284 -0.000000367 0.000006353 0.000002124 -0.000001696 -0.000000901 0.000004611 -0.000001173 0.000001764 0.000007652 0.000001110 0.000002922 -0.000005098 -0.000002921 0.000007226 -0.000008789 0.000002432 -0.000006089 0.000000107 0.000001805 -0.000010135 0.000003826 -0.000000371 -0.000001696 0.000008324 -0.000003471 0.000000725 -0.000004058 0.000002510 -0.000001546 -0.000004029 -0.000002581 -0.000001338 -0.000003061 -0.000011420 -0.000010126 -0.000002559 0.000005688 0.000000366 -0.000002394 0.000008468 -0.000006213 -0.000002926 0.000011872 0.000001428 -0.000001401 -0.000000547 -0.000000818 -0.000000090 0.000000648 -0.000003119 0.000010176 0.000004694 -0.000004139 0.000002152 0.000001361 0.000005669 -0.000002666 0.000001767 -0.000000072 -0.000004355 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000025817 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1644.inp" -scrdir="/scratch/" chk=000025817-Freq.chk nprocshared=8 mem=31GB #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 000025817 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 16 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000669 0.000110 0.067227 0.026027 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.112733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.7019877806 256 596 256 78 78 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 44 44 44 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 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335541 0.000000 3.513338 3.482604 0.000000 4.246013 5.597611 6.653387 0.000000 3.830381 5.249398 6.860657 1.491265 0.000000 3.857685 4.651754 5.866653 1.492793 2.329669 0.000000 4.437856 5.186536 7.405820 2.351655 1.557934 2.467625 0.000000 4.448453 4.779880 6.800516 2.353993 2.466984 1.558003 1.571192 0.000000 2.443273 4.194774 5.737682 2.529972 1.566247 2.904118 2.588748 3.273302 0.000000 2.493053 3.333969 4.357024 2.527588 2.903856 1.564274 3.279046 2.587437 2.568229 0.000000 1.511843 2.789601 4.560488 2.988370 2.542833 2.543373 2.971779 2.966876 1.537294 1.542562 0.000000 4.562648 6.262074 6.573203 1.469198 2.540127 2.541590 3.758469 3.760606 3.121970 3.117497 3.683729 0.000000 1.390574 1.253577 2.937726 5.361723 4.986404 4.671220 5.288845 5.084990 3.690948 3.208905 2.472108 5.784008 0.000000 2.403209 2.476372 2.511670 6.584169 6.228766 6.010622 6.710409 6.569004 4.801406 4.487578 3.814290 6.762915 1.530142 0.000000 3.492392 3.137189 3.848328 7.721340 7.138887 7.183216 7.486291 7.508632 5.665631 5.731057 4.808474 8.017258 2.548071 1.530802 0.000000 3.480787 3.041667 1.467084 7.286681 7.205220 6.519770 7.643713 7.211074 5.911801 4.960290 4.737026 7.372912 2.506071 1.557961 2.538116 0.000000 4.271289 3.111640 4.570272 8.318594 7.692908 7.613462 7.761627 7.702089 6.333704 6.232208 5.333731 8.816107 3.090746 2.572865 1.419520 3.204226 0.000000 4.315685 4.463759 4.777995 8.489549 7.808598 8.152880 8.312401 8.526476 6.264763 6.734079 5.695192 8.654437 3.703098 2.549535 1.417811 3.535902 2.444322 0.000000 5.527297 4.417549 5.897496 9.533623 8.782904 8.881976 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4.638300 4.979094 6.393332 6.967050 7.441403 7.124016 7.774028 8.043361 8.627054 8.754029 2.800341 4.247494 0.000000 5.513577 6.263382 8.479164 2.833827 2.192289 3.202330 1.102588 2.213933 3.492767 4.268136 4.058529 4.186781 6.387925 7.801886 8.547807 8.744742 8.801017 9.335004 9.781680 10.267295 10.477727 2.410829 3.951296 1.784202 0.000000 5.527531 5.758751 7.686919 2.842914 3.207552 2.193381 2.213387 1.102636 4.267117 3.490127 4.054334 4.196622 6.135803 7.620535 8.576343 8.178532 8.720664 9.618626 9.860070 10.664718 10.778833 3.962204 2.409714 2.974986 2.345072 0.000000 4.291084 4.088811 6.453954 3.303048 3.248588 2.219174 2.242472 1.104589 3.652559 2.676516 2.939840 4.636212 4.632960 6.155508 6.997694 6.735291 7.018274 8.117386 8.140066 9.107050 9.121365 4.243783 2.802990 2.423585 2.980263 1.783926 0.000000 2.786775 4.378055 6.279981 3.482663 2.210027 3.866593 2.912921 3.904707 1.105826 3.511718 2.181493 4.123411 3.885944 4.908352 5.489520 6.208744 6.097162 5.956093 7.027836 6.909125 7.400684 2.522109 4.951183 2.620253 3.719642 4.892549 4.154180 0.000000 2.552609 4.695122 5.562321 2.794543 2.200391 3.397661 3.537975 4.125182 1.106860 2.933163 2.171530 2.822621 3.935463 4.772216 5.738715 5.844072 6.619528 6.179010 7.726413 7.355695 8.059456 2.536459 4.304386 3.757272 4.343876 5.061772 4.582773 1.781171 0.000000 2.608839 3.852415 3.925614 2.784381 3.389171 2.196885 4.124319 3.535256 2.928878 1.107073 2.175535 2.808439 3.435964 4.423334 5.816428 4.759497 6.516827 6.713098 7.876209 8.041935 8.558449 4.292719 2.537197 4.593711 5.054321 4.341455 3.753155 3.946363 2.867943 0.000000 2.851219 2.864863 3.987534 3.482573 3.867609 2.211312 3.914907 2.916979 3.508160 1.104448 2.182301 4.119143 3.072541 4.370023 5.593326 4.587232 5.909851 6.754283 7.256442 7.961638 8.184226 4.951185 2.525335 4.175416 4.899500 3.720093 2.622844 4.321411 3.945271 1.783112 0.000000 2.111217 2.418724 5.019698 3.590946 2.956276 2.942495 2.815184 2.799128 2.195265 2.181280 1.105206 4.555096 2.552426 4.034180 4.778335 4.981303 5.015525 5.772130 6.149390 6.783550 6.951998 3.918414 3.900911 2.472480 3.900661 3.882263 2.438133 2.444256 3.082597 3.072388 2.418862 0.000000 5.275746 7.124191 7.488944 2.108025 2.801391 3.463647 4.119388 4.448201 3.520794 4.114051 4.428573 1.105402 6.579686 7.503093 8.680849 8.227507 9.531565 9.191182 10.725923 10.427242 11.141627 2.625438 3.790512 4.991641 4.339319 4.806347 5.405408 4.351896 3.118791 3.837610 5.155522 5.271219 0.000000 3.889965 5.787255 5.727510 2.194693 2.922491 2.929240 4.266056 4.269062 2.907795 2.909176 3.355467 1.116687 5.134988 5.937445 7.230391 6.530709 8.141339 7.798401 9.404280 9.111699 9.846140 3.277651 3.289874 4.970748 4.886947 4.897182 4.968683 3.916052 2.306303 2.300297 3.916798 4.378832 1.793280 0.000000 5.280259 6.788568 6.799490 2.107354 3.461935 2.795718 4.445272 4.119171 4.113234 3.504063 4.419918 1.105219 6.389125 7.353828 8.697347 7.765313 9.471533 9.405887 10.777320 10.722073 11.354611 3.792459 2.620274 5.405748 4.797375 4.348903 4.987036 5.155736 3.846920 3.091871 4.335039 5.257439 1.785281 1.792953 0.000000 2.364184 3.316417 2.742528 6.406806 6.061790 6.058059 6.785929 6.778341 4.577068 4.573237 3.874089 6.380042 2.138796 1.105592 2.160371 2.179667 3.461457 2.607333 4.614920 4.018295 4.842422 6.712010 6.709297 6.556635 7.849547 7.841121 6.537036 4.705790 4.306539 4.306735 4.689808 4.341728 7.025869 5.453677 7.011560 0.000000 4.365534 4.064173 2.140491 8.248864 8.144020 7.558700 8.659912 8.288669 6.786125 5.995420 5.720722 8.230106 3.467664 2.186094 2.718882 1.109480 3.460642 3.357084 4.509370 4.433149 4.921607 8.941255 7.964765 8.435719 9.759495 9.266662 7.832145 7.021037 6.616512 5.705744 5.671977 5.997531 9.036713 7.317995 8.626243 2.541946 0.000000 3.942758 2.779767 2.047493 7.605811 7.527632 6.664262 7.750784 7.192057 6.327237 5.154143 4.998907 7.860349 2.726849 2.193755 2.833335 1.101452 2.981953 4.040328 4.238108 5.041631 5.125620 8.456515 7.033771 7.492214 8.846343 8.111212 6.570277 6.607428 6.431474 5.136159 4.571539 5.031421 8.774267 7.121979 8.210525 3.092036 1.802420 0.000000 4.183233 2.475144 4.370682 7.981672 7.451403 7.116194 7.361671 7.127883 6.221911 5.778986 5.042099 8.584581 2.867952 2.777317 2.177479 3.157184 1.095347 3.435997 2.180788 3.922566 3.446663 8.305808 7.760500 6.750929 8.400498 8.091554 6.347172 6.093288 6.626985 6.168484 5.300318 4.603546 9.378059 7.994025 9.165779 3.826926 3.660952 2.619324 0.000000 4.275184 4.938883 4.746118 8.308130 7.677334 8.119602 8.376886 8.648029 6.112118 6.714726 5.714044 8.298886 3.959946 2.742654 2.179293 3.729664 3.439299 1.097267 3.915756 2.176878 3.440774 8.140674 8.883747 7.938937 9.384185 9.745020 8.368560 5.857575 5.837375 6.540035 6.869976 5.987273 8.766481 7.372503 9.055042 2.337576 3.476617 4.475501 4.342978 0.000000 3.530906 4.087253 0.990712 6.554059 6.782820 5.965962 7.524801 7.038162 5.624215 4.488721 4.656575 6.275137 3.287346 2.719760 4.102921 2.022032 5.063654 4.793407 6.352608 6.141885 6.817407 7.569901 6.211211 7.598914 8.577452 7.939548 6.834095 6.189542 5.261485 3.858732 4.347385 5.292969 7.116042 5.330034 6.519550 2.534620 2.410432 2.881528 5.031243 4.534038 0.000000 6.278893 4.857681 6.609956 10.118757 9.360153 9.375880 9.198921 9.203127 8.088137 8.114111 7.153650 10.764877 5.128219 4.744760 3.445911 5.218652 2.173970 3.914383 1.095888 3.437618 2.179108 10.081611 10.110389 8.398723 10.157101 10.159519 8.401875 7.681987 8.501641 8.535074 7.720420 6.616541 11.450429 10.167799 11.449694 5.585910 5.305423 4.782376 2.506844 5.011623 7.167857 0.000000 6.335724 6.469039 6.867452 10.370146 9.531593 10.152189 10.020796 10.417878 7.995105 8.800235 7.635818 10.530704 5.808025 4.725838 3.450365 5.588653 3.923290 2.177248 3.438990 1.095873 2.180287 9.935343 10.990726 9.371039 10.974745 11.512764 10.010878 7.486259 7.892862 8.803049 8.868571 7.637954 10.946213 9.679719 11.354360 4.692354 5.187778 6.009200 5.018379 2.502751 6.830684 4.346411 0.000000 7.131994 6.446758 7.607826 11.156729 10.267000 10.690462 10.385167 10.663081 8.839960 9.381820 8.230508 11.604818 6.257924 5.470753 3.940842 6.163891 3.446510 3.442650 2.182467 2.181146 1.095776 10.799696 11.519231 9.578943 11.323690 11.700535 10.034228 8.280665 9.033429 9.630258 9.221681 7.903090 12.134097 10.884211 12.400079 5.916398 5.918347 6.133171 4.352148 4.346664 7.887737 2.513273 2.514622 0.000000 C17H23NO3 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 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6338108 0.1388618 0.1309122 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= 14878 NPrTT= 75201 LenC2= 12804 LenP2D= 40307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.91D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.398408095259 -940.525315736173 -0.126907640914 -940.599681461572 -0.074365725398 -939.938392505121 0.661288956451 -940.731289757357 -0.792897252236 -940.768081489288 -0.036791731931 -940.791243582962 -0.023162093674 -940.792039058625 -0.000795475663 -940.792069837174 -0.000030778549 -940.792092565783 -0.000022728608 -940.792041964631 0.000050601151 -940.792042436391 -0.000000471760 -940.792042304452 0.000000131939 -940.792042530277 -0.000000225825 -940.792042559634 -0.000000029357 -940.792042560598 -0.000000000964 -940.792042560764 -0.000000000166 -940.792042560794 -0.000000000030 -940.792042561 18 9.360872901008e+02 -5.576672026116e+03 2.008090705674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796282. IVT= 219258 IEndB= 219258 NGot= 4160749568 MDV= 3619440455 LenX= 3619440455 LenY= 3619374478 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589936. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.76D+02 5.71D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.08D+02 2.53D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.28D-01 4.18D-02. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 8.28D-05 5.18D-04. 77 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.03D-08 1.49D-05. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.19D-12 9.14D-08. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 5.55D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.863 25.876 164.203 -0.745 5.534 179.185 336.620 58.388 271.615 -0.230 16.844 366.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3008.600S 2017-04-29T05:58:13.000+02:00 -18.80118 -18.76508 -18.75666 -13.98239 -10.02497 -9.95497 -9.95216 -9.92777 -9.92688 -9.92516 -9.92319 -9.90989 -9.90978 -9.90950 -9.90830 -9.90754 -9.90344 -9.89439 -9.89087 -9.89000 -9.88949 -1.00201 -0.93240 -0.92558 -0.85187 -0.78379 -0.73625 -0.72070 -0.69288 -0.68712 -0.67619 -0.65815 -0.61227 -0.59898 -0.58364 -0.56413 -0.54937 -0.53209 -0.51306 -0.50135 -0.47987 -0.46663 -0.46266 -0.45137 -0.43872 -0.41866 -0.41517 -0.40661 -0.39982 -0.39351 -0.39081 -0.38937 -0.38369 -0.37547 -0.37224 -0.36421 -0.35517 -0.34265 -0.34022 -0.33794 -0.33055 -0.32561 -0.31900 -0.31439 -0.31032 -0.30157 -0.29891 -0.28720 -0.28630 -0.28045 -0.27401 -0.27026 -0.24795 -0.23419 -0.22858 -0.22491 -0.21643 -0.15855 -0.05078 -0.04036 -0.03339 0.03654 0.04727 0.08194 0.08749 0.08873 0.09494 0.09724 0.10057 0.10617 0.11498 0.11544 0.11820 0.12292 0.12815 0.12952 0.13474 0.13751 0.13884 0.14545 0.15142 0.15405 0.16225 0.16351 0.17085 0.17524 0.17644 0.17702 0.18433 0.19110 0.19840 0.20229 0.20602 0.21199 0.22482 0.22539 0.22788 0.23684 0.24033 0.24334 0.24536 0.26323 0.26400 0.27834 0.28253 0.28431 0.29365 0.29544 0.29831 0.30316 0.30530 0.31384 0.31816 0.33159 0.33649 0.34037 0.34556 0.35169 0.35226 0.36203 0.36676 0.36955 0.37355 0.38090 0.38538 0.38966 0.40100 0.40687 0.41014 0.41826 0.42898 0.43100 0.43377 0.43900 0.44742 0.45225 0.45969 0.46322 0.46979 0.47356 0.47696 0.48967 0.49480 0.50965 0.51531 0.52881 0.53342 0.53990 0.56699 0.57008 0.58173 0.61016 0.62089 0.62838 0.63270 0.65028 0.66648 0.68726 0.69864 0.70340 0.72622 0.74833 0.78678 0.80212 0.81396 0.83558 0.85051 0.85372 0.86814 0.87682 0.88869 0.89404 0.90736 0.91205 0.91532 0.93102 0.93885 0.94354 0.97496 0.98189 0.99128 1.01744 1.03499 1.04142 1.04701 1.05207 1.05781 1.06871 1.08403 1.10354 1.11051 1.11678 1.12947 1.14681 1.15249 1.17120 1.17867 1.18648 1.19747 1.20874 1.22068 1.24097 1.25861 1.27091 1.29947 1.33839 1.39435 1.41679 1.46134 1.50099 1.52842 1.55574 1.65220 1.74622 1.80216 22.29522 22.44767 22.46529 22.53479 22.55320 22.55515 22.56037 22.58581 22.60432 22.62830 22.64281 22.67972 22.68018 22.68731 22.69281 22.69629 22.77625 31.54516 41.48059 41.54381 41.56871 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 O O O N 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 -0.280978 -0.250894 -0.421017 -0.054691 -0.144469 -0.156383 -0.444135 -0.446584 -0.511689 -0.489870 0.029222 -0.645415 0.292531 -0.444963 0.480797 -0.354355 -0.379091 -0.444046 -0.231013 -0.222913 -0.242498 0.233824 0.234238 0.197527 0.228405 0.229135 0.206063 0.221014 0.222570 0.216647 0.249803 0.252002 0.225546 0.191167 0.227688 0.243074 0.214853 0.246001 0.273643 0.230598 0.335636 0.227051 0.226615 0.229356 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 O O O N C C C C C C C C C C C C C C C C C -0.280978 -0.250894 -0.085381 -0.054691 0.089356 0.077854 -0.018203 -0.011386 -0.068106 -0.023420 0.281223 -0.001013 0.292531 -0.201889 0.480797 0.106499 -0.105448 -0.213449 -0.003962 0.003702 -0.013142 0.00000 -1.44571554e-01 -1.49290521e-01 1.15547324e+00 2.32863397e+02 2.58763089e+01 1.64203414e+02 -7.44585856e-01 5.53379829e+00 1.79184742e+02 -26.9360 -11.2647 -9.6782 -4.7100 -0.0007 -0.0005 -0.0003 15.4392 36.7697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.4332 14.3604 36.4913 43.6734 66.4498 82.9290 107.5617 116.9902 156.7002 174.5247 180.9373 190.8341 213.7475 240.9135 271.0391 286.6277 304.2362 320.5670 338.3811 357.6845 372.5316 401.2559 404.6200 439.2879 480.0777 485.4230 510.1766 542.4370 596.7651 613.9787 667.0751 680.0173 704.5166 711.0750 733.1259 769.1040 776.3747 783.3607 813.5658 836.5860 856.4989 858.9307 863.5744 871.3154 910.4498 921.3207 926.7184 958.9350 963.9744 966.2049 979.1993 990.1470 997.0766 998.2090 1019.3122 1026.3240 1031.0877 1032.1546 1038.9194 1082.3341 1085.5073 1108.8397 1114.5575 1117.7598 1143.3651 1148.8030 1153.2543 1169.4363 1172.5912 1191.0571 1195.7691 1200.0404 1220.4300 1229.6200 1244.6830 1257.6087 1264.7163 1271.7102 1278.6520 1297.7427 1314.4146 1317.6301 1320.8427 1329.4397 1336.7804 1346.1250 1355.5780 1359.7335 1372.6489 1385.9943 1426.4652 1443.1957 1453.2363 1458.1370 1464.5414 1467.4748 1478.8034 1481.5996 1484.5646 1489.5699 1592.2782 1610.9026 1631.9840 2877.1600 2980.4740 2993.7506 2998.1398 3008.8447 3013.1132 3019.5477 3026.3703 3026.4522 3027.3089 3036.9124 3055.5897 3066.6001 3068.0346 3069.3514 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