Gaussian 09 GINC-KIMIK2020 CBGUSER 000246255 EM64L-G09RevD.01 30-Jan-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 272.2160999999998 0 1 AuxInfo=1/0/N:13,14,10,11,7,8,22,20,21,5,6,18,19,15,16,4,17,9,12,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,21.2/rA:48ON2N2CCCCCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s7;s8;s1s3s9;s10;s11;s2;s3s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14052.inp" -scrdir="/scratch/" chk=000246255.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 000246255 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 12 17 9 15 12 16 5 6 9 23 7 24 25 8 26 27 10 28 29 11 30 31 12 13 32 33 14 34 35 36 37 38 39 40 41 16 42 43 18 19 20 44 21 45 22 46 22 47 48 1.3702 1.4157 1.3425 1.3697 1.3489 1.3687 1.543 1.542 1.5146 1.1243 1.5338 1.1072 1.1095 1.5336 1.1092 1.107 1.5349 1.1075 1.1079 1.5352 1.1073 1.1071 1.4467 1.5269 1.1068 1.1116 1.5271 1.1079 1.1075 1.0954 1.0961 1.0963 1.096 1.0956 1.0959 1.4 1.0939 1.0947 1.3964 1.3996 1.3981 1.0879 1.3968 1.0886 1.3997 1.0898 1.4002 1.0896 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 9 12 5 5 5 6 6 9 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 10 10 28 6 6 6 11 11 30 2 2 4 7 7 7 13 13 32 8 8 8 14 14 34 1 1 3 10 10 10 36 36 37 11 11 11 39 39 40 2 2 16 3 3 15 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 15 16 6 9 23 9 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 4 12 12 13 32 33 32 33 33 14 34 35 34 35 35 3 9 9 36 37 38 37 38 38 39 40 41 40 41 41 16 42 42 15 43 43 18 19 19 20 44 44 21 45 45 22 46 46 22 47 47 21 48 48 120.5156 118.6741 116.3714 110.7091 110.2248 108.3603 110.9384 108.4839 108.0302 113.4434 109.0543 109.3109 109.6686 109.1913 105.8956 111.9156 109.7659 109.3131 110.0439 109.7871 105.8311 112.8844 109.9785 108.8866 109.6639 109.6898 105.4675 111.3586 109.9063 110.1352 109.7064 109.8385 105.743 120.6019 118.5551 120.8405 111.7368 109.9634 109.3991 109.8564 109.7311 105.9897 111.6709 109.7969 109.9265 109.7142 109.7099 105.8566 121.1401 115.4648 123.3808 111.2441 111.6091 111.5731 107.2981 107.6292 107.2572 111.5873 111.1796 111.6232 107.415 107.3658 107.4421 121.8636 115.8821 122.2543 121.1524 116.1016 122.7459 122.551 113.76 123.347 117.6303 120.9563 121.4048 117.7265 120.3942 121.8793 120.5107 119.5357 119.9536 120.3877 119.6352 119.9765 120.3945 119.8127 119.7924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 15 15 9 9 16 16 12 12 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 6 6 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 2 2 4 4 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 2 2 42 42 1 1 19 19 1 1 18 18 17 17 44 44 17 17 45 45 18 18 46 46 19 19 47 47 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 17 17 9 9 15 15 12 12 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 9 18 19 4 12 16 42 1 9 15 43 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 12 2 12 2 12 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 1 3 1 3 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 43 3 43 20 44 20 44 21 45 21 45 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 48 4.2643 -177.0658 55.1971 -131.3143 -179.7665 -0.3257 -0.0841 179.9579 178.139 -0.4229 -0.0092 -179.874 -175.461 -52.92 62.4247 61.4163 -176.0427 -60.698 -56.6065 65.9345 -178.7208 169.4587 -68.0523 47.6122 -67.8325 54.6565 170.321 50.6791 173.168 -71.1674 67.1098 -112.3181 -55.8789 124.6932 -174.6644 5.9077 62.7844 -60.0416 -175.1474 -59.416 177.7579 62.6522 -175.0348 62.1391 -52.9666 -178.4448 59.7734 -56.338 59.2247 -62.5571 -178.6685 -56.8708 -178.6526 65.236 176.5354 54.2684 -61.7479 -60.4633 177.2697 61.2534 54.9198 -67.3471 176.6365 179.9183 -58.156 57.9082 -58.184 63.7417 179.8059 57.64 179.5657 -64.37 -178.0272 0.6095 1.4122 -179.9511 -179.7153 -59.905 60.0778 -57.3871 62.4233 -177.5939 58.7596 178.57 -61.4472 60.15 -179.9497 -59.9908 -61.8233 58.0771 178.0359 -177.7154 -57.815 62.1439 0.2713 -179.8731 -179.7734 0.0822 172.5311 -8.523 -0.3317 178.6143 -172.7631 7.1667 0.6663 -179.4039 -0.1795 179.8022 -179.1204 0.8613 -0.4922 179.8011 179.5791 -0.1276 0.3357 -179.8915 -179.6459 0.127 0.0123 -179.7606 179.718 -0.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 268 288 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= 17020 NPrTT= 85618 LenC2= 15068 LenP2D= 46784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00249 0.00300 0.00309 0.00319 0.00391 0.00407 0.00430 0.00452 0.00748 0.01483 0.01821 0.02035 0.02072 0.02091 0.02101 0.02102 0.02103 0.02109 0.02114 0.02119 0.02126 0.02142 0.02168 0.02241 0.02313 0.03201 0.03391 0.03405 0.03473 0.03481 0.03619 0.03743 0.04294 0.04636 0.04771 0.04785 0.04800 0.04816 0.04835 0.04906 0.05464 0.05481 0.05553 0.05565 0.05804 0.08327 0.08366 0.08395 0.08429 0.08619 0.08840 0.12185 0.12220 0.12254 0.12298 0.12422 0.12577 0.15450 0.15844 0.15958 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16011 0.16039 0.16077 0.16160 0.18275 0.20615 0.21868 0.21915 0.21940 0.21992 0.22009 0.22370 0.22620 0.23158 0.23844 0.24234 0.24747 0.25108 0.25276 0.25701 0.28095 0.28354 0.28820 0.29006 0.29072 0.29498 0.29765 0.29861 0.30920 0.31000 0.31423 0.32517 0.32621 0.32668 0.32824 0.32831 0.32871 0.32887 0.32904 0.32920 0.32938 0.32992 0.33058 0.34119 0.34134 0.34147 0.34163 0.34194 0.34269 0.34351 0.34455 0.34834 0.34864 0.34917 0.35005 0.35260 0.35450 0.41713 0.41885 0.43249 0.44026 0.44777 0.45735 0.45967 0.46069 0.47910 0.49468 0.51465 0.54214 0.54806 RFO step: Lambda=-4.67109843D-08. 1 2 0.00105190 0.00000089 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.64093 2.70357 2.57565 2.58641 2.55092 2.58347 2.95223 2.93766 2.87449 2.08820 2.92520 2.09643 2.09385 2.91948 2.09277 2.09619 2.92354 2.09697 2.09675 2.92101 2.09650 2.09839 2.71429 2.91846 2.09657 2.09177 2.91763 2.09589 2.09657 2.09019 2.09119 2.09216 2.09096 2.08945 2.09113 2.66334 2.06751 2.06853 2.66653 2.66403 2.66916 2.06356 2.66969 2.06797 2.67381 2.07021 2.67208 2.06991 2.06964 2.14434 2.07088 2.03919 1.92804 1.91664 1.90410 1.93575 1.89442 1.88395 2.01086 1.88454 1.87771 1.90188 1.91662 1.86681 1.99030 1.89573 1.88548 1.91366 1.90388 1.87100 1.99292 1.91802 1.89567 1.90528 1.89608 1.85034 1.96813 1.91411 1.91319 1.90178 1.90597 1.85732 2.05989 2.06874 2.15441 1.96495 1.90280 1.91158 1.91318 1.90724 1.86120 1.97221 1.90348 1.90499 1.91292 1.91193 1.85458 2.09791 2.03157 2.15324 1.94828 1.93923 1.93481 1.87968 1.88445 1.87447 1.93665 1.94699 1.93724 1.88112 1.87763 1.88141 2.11945 2.04065 2.12309 2.11479 2.03732 2.13107 2.14327 2.01242 2.12291 2.06960 2.10434 2.10916 2.07892 2.08265 2.12161 2.10724 2.08120 2.09475 2.09853 2.08625 2.09841 2.08914 2.09647 2.09757 0.12820 -3.04506 0.85080 -2.39211 -3.13080 -0.00716 -0.00360 3.14059 3.09836 -0.00927 -0.00206 -3.14049 -2.99550 -0.86549 1.14377 1.14713 -3.00605 -0.99679 -0.91440 1.21561 -3.05833 3.02754 -1.11600 0.90796 -1.12629 1.01335 3.03731 0.94060 3.08024 -1.17899 1.22070 -1.90199 -0.91529 2.24520 -2.98851 0.17199 1.19227 -0.95521 -2.97217 -0.92839 -3.07587 1.19035 -2.96788 1.16783 -0.84913 -3.09247 1.06804 -0.96509 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0.00016 0.00017 0.00018 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 -0.00006 -0.00002 -0.00005 -0.00002 -0.00007 -0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00006 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00002 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00014 -0.00004 0.00011 -0.00007 0.00003 0.00003 0.00005 0.00004 0.00004 0.00006 0.00004 0.00004 0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00007 -0.00004 -0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00002 0.00000 0.00005 0.00000 -0.00012 0.00007 0.00006 0.00001 0.00012 -0.00002 -0.00001 -0.00005 0.00001 0.00002 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0.00001 0.00021 0.00033 -0.00103 -0.00105 -0.00053 -0.00009 -0.00008 -0.00019 -0.00019 -0.00031 0.00013 -0.00016 0.00004 -0.00007 0.00008 0.00003 -0.00008 0.00007 0.00000 -0.00011 0.00004 -0.00021 -0.00013 -0.00018 -0.00004 0.00003 -0.00002 -0.00020 -0.00013 -0.00018 0.00007 -0.00039 -0.00010 -0.00056 0.00010 -0.00036 0.00047 0.00054 0.00051 0.00052 0.00059 0.00056 0.00052 0.00059 0.00056 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 0.00001 -0.00001 -0.00001 0.00067 0.00065 0.00063 0.00052 0.00049 0.00048 0.00058 0.00055 0.00054 -0.00020 -0.00018 -0.00018 -0.00016 -0.00014 -0.00014 -0.00018 -0.00016 -0.00016 0.00018 0.00030 0.00065 0.00077 0.00051 0.00049 0.00052 0.00051 0.00050 0.00053 0.00046 0.00044 0.00048 -0.00012 -0.00013 -0.00015 -0.00014 -0.00015 -0.00017 -0.00015 -0.00016 -0.00018 0.00007 0.00037 0.00019 0.00049 -0.00005 -0.00007 -0.00003 -0.00004 0.00004 -0.00002 0.00003 -0.00003 0.00004 0.00001 0.00006 0.00002 -0.00005 -0.00003 0.00001 0.00003 -0.00006 0.00000 -0.00003 0.00004 0.00006 0.00000 0.00005 -0.00002 -0.00001 -0.00008 0.00002 0.00000 0.00005 0.00000 -0.00011 0.00009 0.00005 0.00000 0.00011 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00008 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00022 0.00002 0.00000 0.00013 0.00013 -0.00004 -0.00013 -0.00008 -0.00002 -0.00024 0.00009 0.00016 0.00000 -0.00001 0.00002 0.00006 -0.00005 0.00001 0.00006 -0.00005 -0.00004 -0.00005 -0.00011 0.00011 0.00003 0.00001 0.00002 -0.00007 0.00005 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00005 0.00003 -0.00002 0.00006 0.00004 -0.00009 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00006 -0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00019 -0.00016 -0.00004 0.00000 0.00003 -0.00003 0.00004 -0.00007 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00090 0.00084 -0.00179 -0.00180 -0.00051 -0.00010 -0.00004 -0.00014 -0.00032 -0.00025 0.00009 -0.00015 0.00021 0.00010 0.00026 0.00019 0.00009 0.00024 0.00016 0.00006 0.00022 -0.00019 -0.00011 -0.00017 -0.00002 0.00006 0.00000 -0.00017 -0.00009 -0.00015 0.00002 -0.00041 -0.00015 -0.00058 0.00003 -0.00040 0.00044 0.00053 0.00050 0.00049 0.00058 0.00055 0.00047 0.00056 0.00053 -0.00004 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00003 -0.00004 -0.00005 0.00074 0.00069 0.00069 0.00057 0.00052 0.00052 0.00062 0.00057 0.00057 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00013 0.00032 0.00026 0.00075 0.00069 0.00053 0.00052 0.00057 0.00055 0.00054 0.00059 0.00050 0.00048 0.00054 -0.00013 -0.00014 -0.00015 -0.00014 -0.00015 -0.00016 -0.00014 -0.00015 -0.00017 0.00005 0.00031 0.00015 0.00040 -0.00005 -0.00006 -0.00004 -0.00004 0.00003 -0.00001 0.00004 0.00000 0.00005 0.00001 0.00006 0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00007 0.00000 -0.00003 0.00004 0.00006 0.00000 0.00004 -0.00002 2.64092 2.70349 2.57568 2.58641 2.55097 2.58347 2.95212 2.93775 2.87454 2.08820 2.92531 2.09642 2.09384 2.91944 2.09278 2.09620 2.92346 2.09699 2.09676 2.92102 2.09651 2.09840 2.71425 2.91846 2.09657 2.09176 2.91762 2.09589 2.09657 2.09021 2.09120 2.09218 2.09098 2.08946 2.09114 2.66334 2.06751 2.06854 2.66655 2.66407 2.66918 2.06355 2.66967 2.06799 2.67381 2.07022 2.67210 2.06991 2.06965 2.14456 2.07090 2.03920 1.92817 1.91678 1.90406 1.93563 1.89435 1.88393 2.01062 1.88464 1.87787 1.90188 1.91661 1.86683 1.99036 1.89569 1.88548 1.91372 1.90384 1.87096 1.99287 1.91791 1.89579 1.90531 1.89609 1.85036 1.96807 1.91416 1.91321 1.90179 1.90599 1.85729 2.05987 2.06872 2.15446 1.96498 1.90278 1.91164 1.91322 1.90715 1.86118 1.97223 1.90348 1.90497 1.91292 1.91192 1.85460 2.09795 2.03153 2.15325 1.94825 1.93929 1.93479 1.87965 1.88444 1.87450 1.93666 1.94696 1.93726 1.88112 1.87764 1.88140 2.11944 2.04067 2.12308 2.11478 2.03734 2.13106 2.14346 2.01226 2.12287 2.06959 2.10437 2.10913 2.07897 2.08259 2.12163 2.10727 2.08118 2.09474 2.09851 2.08626 2.09841 2.08913 2.09647 2.09759 0.12910 -3.04422 0.84901 -2.39392 -3.13131 -0.00726 -0.00365 3.14045 3.09804 -0.00952 -0.00197 -3.14063 -2.99529 -0.86538 1.14403 1.14732 -3.00596 -0.99655 -0.91424 1.21567 -3.05811 3.02735 -1.11610 0.90779 -1.12631 1.01342 3.03731 0.94043 3.08016 -1.17914 1.22072 -1.90240 -0.91544 2.24462 -2.98848 0.17159 1.19270 -0.95468 -2.97167 -0.92790 -3.07529 1.19090 -2.96741 1.16839 -0.84860 -3.09251 1.06799 -0.96515 1.06083 -1.06185 -3.09499 -0.98314 -3.10582 1.14422 3.13364 1.00653 -1.02390 -0.99534 -3.12245 1.13030 1.01500 -1.11211 3.14064 -3.13844 -1.00636 1.01288 -1.00878 1.12330 -3.14065 1.01330 -3.13780 -1.11856 -3.09424 0.01452 0.02879 3.13755 -3.13548 -1.03693 1.04613 -1.01429 1.08426 -3.11586 1.01952 3.11807 -1.08205 1.04379 3.14156 -1.04311 -1.08299 1.01478 3.11330 -3.11142 -1.01366 1.08486 0.00877 -3.13591 -3.13545 0.00305 3.04291 -0.11342 0.00895 3.13580 -3.04823 0.09126 -0.00666 3.13283 -0.00528 3.13801 -3.13209 0.01120 0.00063 -3.14101 -3.13882 0.00273 -0.00051 -3.14098 3.13937 -0.00110 0.00288 -3.13984 -3.13867 0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.004062 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.128169e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 12 17 9 15 12 16 5 6 9 23 7 24 25 8 26 27 10 28 29 11 30 31 12 13 32 33 14 34 35 36 37 38 39 40 41 16 42 43 18 19 20 44 21 45 22 46 22 47 48 1.3975 1.4307 1.363 1.3687 1.3499 1.3671 1.5623 1.5545 1.5211 1.105 1.5479 1.1094 1.108 1.5449 1.1074 1.1093 1.5471 1.1097 1.1096 1.5457 1.1094 1.1104 1.4363 1.5444 1.1095 1.1069 1.5439 1.1091 1.1095 1.1061 1.1066 1.1071 1.1065 1.1057 1.1066 1.4094 1.0941 1.0946 1.4111 1.4097 1.4125 1.092 1.4127 1.0943 1.4149 1.0955 1.414 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 9 12 5 5 5 6 6 9 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 10 10 28 6 6 6 11 11 30 2 2 4 7 7 7 13 13 32 8 8 8 14 14 34 1 1 3 10 10 10 36 36 37 11 11 11 39 39 40 2 2 16 3 3 15 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 15 16 6 9 23 9 23 23 7 24 25 24 25 25 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 4 12 12 13 32 33 32 33 33 14 34 35 34 35 35 3 9 9 36 37 38 37 38 38 39 40 41 40 41 41 16 42 42 15 43 43 18 19 19 20 44 44 21 45 45 22 46 46 22 47 47 21 48 48 122.8617 118.6524 116.8373 110.4685 109.8156 109.097 110.9105 108.5425 107.9424 115.2138 107.9764 107.5847 108.9698 109.8142 106.9601 114.0358 108.6175 108.0299 109.6444 109.0843 107.2003 114.186 109.8946 108.6141 109.1645 108.6374 106.0167 112.7658 109.6703 109.6178 108.9639 109.2041 106.4166 118.0229 118.5298 123.4387 112.5834 109.0224 109.5255 109.6173 109.2767 106.6389 112.999 109.0613 109.1478 109.6025 109.5454 106.2599 120.2014 116.4003 123.3717 111.6282 111.1094 110.8567 107.6975 107.9709 107.3993 110.9618 111.5541 110.9958 107.7804 107.5801 107.7966 121.4354 116.9206 121.6438 121.1683 116.7301 122.1013 122.8004 115.303 121.6339 118.5792 120.5695 120.8459 119.1136 119.3272 121.5591 120.7358 119.2439 120.0203 120.2367 119.5336 120.2298 119.6991 120.119 120.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 15 15 9 9 16 16 12 12 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 6 6 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 2 2 4 4 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 2 2 42 42 1 1 19 19 1 1 18 18 17 17 44 44 17 17 45 45 18 18 46 46 19 19 47 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 17 17 9 9 15 15 12 12 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 9 18 19 4 12 16 42 1 9 15 43 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 2 12 2 12 2 12 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 1 3 1 3 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 43 3 43 20 44 20 44 21 45 21 45 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 7.3453 -174.4691 48.7472 -137.0581 -179.3818 -0.4103 -0.2064 179.9426 177.5229 -0.531 -0.118 -179.9366 -171.6293 -49.5887 65.533 65.7256 -172.2338 -57.1121 -52.3914 69.6492 -175.2292 173.4654 -63.9419 52.0222 -64.5318 58.061 174.0251 53.8922 176.4849 -67.551 69.9411 -108.9761 -52.4421 128.6407 -171.2288 9.8541 68.312 -54.7293 -170.293 -53.1928 -176.2341 68.2022 -170.0469 66.9118 -48.6518 -177.1856 61.1943 -55.2957 60.7849 -60.8352 -177.3252 -56.3281 -177.9482 65.5618 179.502 57.6304 -58.7047 -57.0616 -178.9332 64.7317 58.1198 -63.7518 179.9131 -179.8106 -57.6519 58.0417 -57.7915 64.3672 -179.9392 58.0663 -179.775 -64.0815 -177.3055 0.8168 1.6065 179.7288 -179.6802 -59.4411 59.9062 -58.1463 62.0928 -178.5599 58.3856 178.6246 -62.0281 59.8122 180.0058 -59.757 -62.0428 58.1509 178.3881 -178.2631 -58.0695 62.1677 0.4994 -179.692 -179.6566 0.1521 174.3491 -6.4952 0.5147 179.6704 -174.6527 5.2292 -0.3837 179.4983 -0.3056 179.794 -179.4588 0.6407 0.0387 -179.9651 -179.8405 0.1557 -0.0253 -179.9646 179.8744 -0.0649 0.1613 -179.8995 -179.8349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:13,14,10,11,7,8,22,20,21,5,6,18,19,15,16,4,17,9,12,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,21.2/rA:48ON2N2CCCCCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s7;s8;s1s3s9;s10;s11;s2;s3s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606367 0.000000 2.368274 2.831103 0.000000 2.813157 2.483192 3.831755 0.000000 3.798542 3.096870 4.726764 1.543028 0.000000 3.989738 3.016523 4.812895 1.541989 2.538000 0.000000 3.652732 3.726046 4.622473 2.572289 1.533810 3.922920 0.000000 4.004729 3.673016 4.836834 2.548552 3.901459 1.533645 5.105836 0.000000 2.382235 1.342473 2.461693 1.514554 2.508114 2.518094 3.041666 3.091768 0.000000 3.356300 4.765239 4.970449 3.115369 2.557282 4.485271 1.534945 5.393895 3.743274 0.000000 5.523893 4.800008 6.207234 3.911503 5.063458 2.534554 6.416024 1.535214 4.488028 6.764118 0.000000 1.370219 2.398311 1.348917 2.575531 3.575933 3.678865 3.611670 3.827242 1.446701 3.881533 5.301491 0.000000 4.151981 5.810381 5.560602 4.535829 3.909282 5.970976 2.534419 6.837980 4.876542 1.526864 8.248999 4.727672 0.000000 6.091263 5.818569 6.726343 5.082194 6.388147 3.895049 7.632163 2.533843 5.458336 7.819792 1.527092 5.973485 9.251128 0.000000 4.059096 1.369675 2.411588 3.735417 4.344761 4.298985 4.682917 4.691524 2.332983 5.668587 5.766432 2.692104 6.489113 6.574566 0.000000 3.585855 2.420860 1.368667 4.266769 5.023168 5.046891 5.068234 5.189999 2.752914 5.760780 6.397980 2.309321 6.385709 6.990874 1.400004 0.000000 1.415722 4.812985 2.788810 4.221623 5.152868 5.333977 4.791562 5.132202 3.704792 4.231261 6.591881 2.419044 4.646026 6.916680 4.983878 4.155773 0.000000 2.466065 5.347488 2.988138 5.117773 6.245954 5.995275 6.047450 5.481513 4.412040 5.597401 6.809657 3.064058 6.033150 6.855410 5.279100 4.263105 1.396381 0.000000 2.357960 5.804957 3.903253 4.931543 5.560698 6.182835 4.882770 6.150666 4.647673 3.976914 7.624442 3.491245 3.995793 8.014897 6.043657 5.239150 1.399640 2.461220 0.000000 3.710264 6.716389 4.208120 6.440713 7.506124 7.333108 7.171302 6.761554 5.786040 6.544828 8.036172 4.411933 6.754703 7.941853 6.565416 5.439395 2.390698 1.398119 2.815038 0.000000 3.640113 7.082171 4.894815 6.294310 6.952925 7.483096 6.234020 7.304917 5.965484 5.245258 8.725440 4.715798 5.046143 8.945897 7.188733 6.227141 2.393608 2.818028 1.396841 2.429663 0.000000 4.163617 7.472942 5.019431 6.940050 7.810036 7.983867 7.251934 7.569499 6.442334 6.399624 8.908176 5.085660 6.341646 8.914267 7.413568 6.312590 2.756535 2.429223 2.427071 1.399735 1.400250 0.000000 2.271583 3.379313 3.960471 1.124257 2.176639 2.177364 2.784395 2.709928 2.147532 2.720946 4.147087 2.612631 4.139575 5.121035 4.479111 4.713655 3.573709 4.553412 4.156207 5.785808 5.480637 6.172772 0.000000 4.512010 4.080919 5.726964 2.173114 1.107234 2.712355 2.172960 4.091813 3.460963 2.802392 5.065318 4.500993 4.196396 6.435611 5.382415 6.083618 5.829237 6.950005 6.127165 8.168048 7.487923 8.401806 2.534663 0.000000 4.548853 2.825757 4.986922 2.178139 1.109523 2.794042 2.168514 4.258985 2.753473 3.503925 5.254179 4.017910 4.696254 6.657061 4.049318 4.978964 5.920741 6.924551 6.429498 8.232304 7.825543 8.625427 3.097578 1.769166 0.000000 4.678436 2.689565 5.011435 2.182878 2.848120 1.109225 4.285240 2.179117 2.725019 5.147340 2.778655 4.064606 6.578056 4.198121 3.941154 4.939912 6.041697 6.636396 6.960817 8.014686 8.280311 8.742315 3.099326 3.139930 2.652420 0.000000 4.706612 3.994334 5.807851 2.175347 2.676273 1.106956 4.117274 2.174129 3.464805 4.566798 2.754986 4.597900 6.089413 4.179577 5.323420 6.096874 6.030791 6.790040 6.719074 8.075573 8.013976 8.615036 2.576271 2.379135 2.999692 1.767953 0.000000 3.358154 3.236044 3.835683 2.827901 2.177154 4.267628 1.107529 5.329436 2.699295 2.174116 6.709556 3.060990 2.785149 7.850375 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9.352949 7.536474 6.422675 2.810712 2.457607 2.450946 1.414917 1.414004 0.000000 2.394355 3.363405 4.010422 1.105028 2.188911 2.174912 2.817758 2.788091 2.137872 2.887092 4.221210 2.664090 4.272504 5.246631 4.483892 4.742829 3.705162 4.686184 4.326403 5.946758 5.671810 6.367803 0.000000 4.602712 4.049132 5.740224 2.177420 1.109385 2.689975 2.177921 4.126278 3.465784 2.789637 5.086087 4.528296 4.234191 6.504129 5.350506 6.074481 5.944696 7.069633 6.301524 8.323084 7.687786 8.599562 2.563789 0.000000 4.523203 2.764592 4.883731 2.171238 1.108018 2.814090 2.187835 4.278044 2.709783 3.537860 5.299862 3.940949 4.752092 6.715846 3.958025 4.874804 5.912574 6.913111 6.481275 8.244709 7.891044 8.678759 3.083058 1.782016 0.000000 4.798335 2.638128 5.041338 2.177673 2.813927 1.107446 4.297664 2.182563 2.747735 5.204686 2.827587 4.112214 6.649543 4.260171 3.898553 4.938520 6.178430 6.796537 7.116324 8.191643 8.458842 8.936667 3.082090 3.037857 2.613705 0.000000 4.809336 3.967103 5.831622 2.171287 2.707174 1.109256 4.132274 2.176664 3.474227 4.562815 2.784312 4.632885 6.104544 4.229934 5.300791 6.099159 6.140799 6.921138 6.849911 8.227600 8.169508 8.786735 2.534850 2.363928 3.079620 1.784213 0.000000 3.212047 3.444125 3.859949 2.845512 2.190102 4.316532 1.109669 5.404179 2.780501 2.179896 6.804123 3.039931 2.789061 7.970950 4.150504 4.333405 4.282930 5.491720 4.497455 6.629308 5.841652 6.784496 3.083601 3.098515 2.572468 4.566659 4.728682 0.000000 4.749796 4.528685 5.571994 3.553306 2.173406 4.733238 1.109553 6.095192 4.047930 2.172945 7.299196 4.662594 2.789067 8.642099 5.435129 5.902328 5.859173 7.136132 5.895499 8.251693 7.216176 8.294049 3.860490 2.550891 2.435559 4.897006 4.782211 1.772544 0.000000 3.974492 3.105194 4.182962 2.861481 4.321475 2.184368 5.449203 1.109418 2.792628 5.963404 2.175927 3.436071 7.300845 2.797987 3.885293 4.357846 5.029739 5.195977 6.223487 6.516935 7.358659 7.489421 3.140200 4.734755 4.521209 2.522768 3.095524 5.419192 6.369338 0.000000 3.908708 4.257281 5.041645 2.815306 4.223375 2.184436 5.275657 1.110418 3.457559 5.362177 2.179790 3.975390 6.752356 2.804326 5.251934 5.585923 4.902266 5.279497 5.837438 6.485037 6.945033 7.231410 2.547252 4.317579 4.785149 3.099296 2.546767 5.503620 6.244383 1.777685 0.000000 4.483632 5.647212 6.250117 3.619697 2.823904 4.675430 2.177892 5.755264 4.653992 1.109456 6.927849 5.048054 2.183238 8.120478 6.731709 6.995121 5.421083 6.774830 5.181240 7.743263 6.407908 7.593808 3.233917 2.559268 3.781019 5.330429 4.387424 3.092507 2.520419 6.298547 5.484840 0.000000 2.791883 4.826706 4.788056 2.923804 2.839124 4.248897 2.182522 5.009864 3.606865 1.106915 6.397080 3.601088 2.176946 7.393210 5.751679 5.738525 3.648026 5.002394 3.493561 5.972750 4.792674 5.894503 2.235420 3.104496 3.877873 5.029250 4.322990 2.541242 3.089939 5.330087 4.611057 1.777483 0.000000 6.298310 4.576292 6.500045 4.265052 5.262338 2.794478 6.726778 2.176955 4.688996 7.365655 1.109096 5.730881 8.858083 2.182393 5.488685 6.380489 7.464122 7.711382 8.556585 9.014497 9.743629 9.952727 4.760353 5.272137 5.200130 2.593448 3.093292 6.982106 7.413742 2.528652 3.092641 7.386418 6.949544 0.000000 6.261230 5.427485 7.085969 4.239638 5.188600 2.799055 6.593815 2.178344 5.116967 6.895091 1.109455 6.073226 8.418957 2.181924 6.530032 7.276937 7.382565 7.770307 8.284623 8.993720 9.439323 9.763191 4.397500 4.908013 5.437089 3.160444 2.550062 7.054083 7.313753 3.090671 2.532283 6.713565 6.421342 1.774838 0.000000 4.767190 6.958670 6.566909 5.342528 4.796492 6.686129 3.538100 7.531642 5.867192 2.206302 8.885718 5.650155 1.106082 9.884128 7.711667 7.542489 5.089873 6.476109 4.242234 7.067206 5.118105 6.495699 4.760755 4.920460 5.678930 7.378718 6.632178 3.810540 3.804986 7.846653 7.092534 2.533517 2.528513 9.428154 8.817670 0.000000 5.287321 6.548046 6.613809 5.268348 4.283340 6.623015 2.836072 7.744293 5.725389 2.200162 9.066366 5.772173 1.106609 10.247331 7.285825 7.319807 5.890675 7.285692 5.304962 8.053239 6.334300 7.649205 5.043778 4.468067 4.903586 7.079323 6.587399 3.143527 2.598773 8.032743 7.552728 2.551298 3.105263 9.414759 9.016174 1.786665 0.000000 3.945990 5.845874 5.244663 4.807629 4.286920 6.319553 2.836054 7.196931 4.902402 2.197349 8.656871 4.551069 1.107125 9.669906 6.382291 6.121151 4.306703 5.666335 3.669102 6.362102 4.690096 5.960528 4.460448 4.795712 4.972519 6.846088 6.536011 2.598647 3.154203 7.287005 6.933630 3.108876 2.540936 9.065464 8.790710 1.790192 1.784103 0.000000 6.272545 5.516140 6.408149 5.349470 6.746918 4.279116 7.974274 2.843270 5.394827 8.361650 2.197817 5.879610 9.735775 1.106490 6.060134 6.479163 7.050612 6.858234 8.262377 7.960837 9.191222 9.061940 5.480619 6.937706 6.905322 4.472973 4.796751 8.018966 8.872363 2.611762 3.167702 8.548915 7.651987 2.547906 3.108197 10.163777 10.503926 9.776179 0.000000 7.499919 6.658842 7.920121 6.111974 7.326528 4.772793 8.682808 3.540046 6.524067 9.005359 2.204684 7.213929 10.470756 1.105689 7.408159 7.999394 8.374046 8.338822 9.465601 9.433124 10.436392 10.426439 6.232741 7.254111 7.489516 4.953404 4.911462 8.933128 9.495892 3.814590 3.820527 8.977122 8.371188 2.531413 2.530197 10.846431 11.174675 10.682765 1.787195 0.000000 6.233131 6.243454 7.003433 5.327893 6.688219 4.281400 7.860497 2.843399 5.771480 7.946290 2.198312 6.213973 9.334010 1.106576 7.021389 7.367129 6.961555 6.922622 7.976532 7.934916 8.863785 8.849822 5.165168 6.662743 7.085754 4.825520 4.463268 8.080676 8.787360 3.160863 2.618313 7.969939 7.171122 3.108805 2.548595 9.595075 10.144598 9.518714 1.785630 1.787448 0.000000 5.194783 2.103857 3.414099 4.577495 5.039009 4.895186 5.595126 5.280345 3.324745 6.855314 6.177622 3.800014 7.699702 6.978219 1.094080 2.191191 6.138917 6.332898 7.259808 7.605951 8.391421 8.547090 5.429731 5.998639 4.450438 4.314169 5.905175 4.956067 6.063635 4.535839 6.039813 7.576656 6.731976 5.757411 7.005384 8.642669 8.071410 7.275716 6.462304 7.756988 7.600709 0.000000 4.478164 3.421354 2.100805 5.372916 6.074632 6.104781 6.157641 6.167307 3.851849 7.053279 7.334414 3.295012 7.566884 7.823501 2.196411 1.094620 4.843765 4.688152 5.957427 5.713218 6.790746 6.688163 5.814142 7.142639 5.877060 5.943268 7.169713 5.233081 6.812080 5.257331 6.559637 7.997468 6.709630 7.237627 8.234095 8.365114 8.126534 6.854540 7.161518 8.757974 8.171480 2.565081 0.000000 2.756605 4.945173 2.670567 5.088957 6.328236 5.835227 6.356447 5.272603 4.173899 6.373732 6.558585 2.935367 6.917039 6.592211 4.765948 3.752751 2.179647 1.091986 3.450099 2.183834 3.929336 3.450211 4.720003 7.118388 6.811676 6.375960 6.700104 5.728844 7.392463 4.562466 4.931980 7.209291 5.481760 7.076296 7.321458 7.226175 7.889681 6.340230 6.077306 7.661307 6.360632 5.711534 4.110584 0.000000 2.581620 5.919516 4.421779 4.790323 5.130397 6.171394 4.251753 6.470428 4.697478 3.408154 7.966849 3.785272 3.205829 8.600761 6.330932 5.692308 2.167060 3.443787 1.094323 3.920500 2.193549 3.452083 4.041876 5.680482 5.993989 6.939719 6.542970 3.893664 5.093530 6.420458 5.913430 4.262832 2.700066 8.596961 8.230640 3.148759 4.262145 2.695339 8.603203 9.676340 8.232881 7.391910 6.375250 4.339295 0.000000 4.655717 7.381446 4.826646 7.351325 8.479961 8.182578 8.232540 7.565025 6.551297 7.933252 8.787838 5.207685 8.112791 8.615573 7.102048 5.907909 3.420009 2.169571 3.921956 1.095509 3.439923 2.180169 6.788864 9.219531 9.072240 8.816971 8.944459 7.577711 9.235124 6.941163 7.029392 8.779149 7.003850 9.414145 9.480800 8.162370 9.131016 7.432432 8.107380 9.643125 8.182935 8.006707 5.984248 2.507630 5.015966 0.000000 4.570064 8.083027 5.989702 7.165351 7.643837 8.444245 6.754899 8.462819 6.913374 5.837116 9.902965 5.745405 5.322703 10.253797 8.249319 7.308679 3.425609 3.932732 2.172831 3.441328 1.095348 2.181459 6.353708 8.176852 8.491409 9.251377 8.845954 6.318340 7.534266 8.300430 7.768582 6.590717 5.141723 10.624315 10.218843 4.937388 6.275046 4.729293 10.158570 11.329953 9.728912 9.295129 7.729013 5.024668 2.525503 4.348772 0.000000 5.330487 8.662929 6.142560 8.180467 9.015122 9.260671 8.398898 8.905315 7.630738 7.734173 10.244112 6.277636 7.496682 10.258968 8.555568 7.391309 3.905914 3.447926 3.443577 2.180978 2.180829 1.095206 7.435509 9.658778 9.763752 10.019289 9.843054 7.816719 9.301149 8.506544 8.221198 8.543340 6.884340 10.964448 10.747535 7.269565 8.490623 6.814586 9.950562 11.314585 9.707300 9.543890 7.567603 4.353912 4.361258 2.512580 2.516090 0.000000 0.2915665 0.1824249 0.1547708 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= 264 264 264 264 264 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 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= 17020 NPrTT= 85618 LenC2= 14931 LenP2D= 46128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.81D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.629057021305 -922.742681229114 -0.113624207809 -923.013567002957 -0.270885773843 -923.000992184380 0.012574818577 -923.072290903099 -0.071298718720 -923.074627251742 -0.002336348643 -923.074779294861 -0.000152043119 -923.074853814323 -0.000074519462 -923.074863013014 -0.000009198690 -923.074656925766 0.000206087248 -923.074657317943 -0.000000392177 -923.074657438172 -0.000000120229 -923.074657740912 -0.000000302740 -923.074657763366 -0.000000022454 -923.074657764485 -0.000000001119 -923.074657764704 -0.000000000220 -923.074657764767 -0.000000000063 -923.074657764721 0.000000000046 -923.074657765 18 9.189631462733e+02 -5.766288600546e+03 2.114008786452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69391727e-01 1.74961137e-01 3.96294537e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001731942 0.002112286 0.003674139 -0.008933309 -0.001148757 -0.006615997 0.000705151 -0.000564064 0.002433146 0.001157680 -0.000018966 0.008244564 -0.005651870 -0.005767485 -0.005157266 -0.000243330 -0.000183793 -0.001875994 -0.002028218 -0.003640624 -0.000050067 -0.004550704 -0.000814632 -0.000311072 0.016038002 0.004246915 0.008742804 0.001419221 0.005037835 0.001231942 0.000008739 0.000670378 -0.000505979 -0.017162724 -0.001942061 -0.012866344 0.003309758 -0.000735490 0.002874929 -0.003887522 0.004409029 0.001272886 -0.006905530 -0.001524562 -0.004104873 0.004698775 0.001391677 -0.000738859 -0.004155682 -0.007272230 0.005734713 -0.004237052 0.003401392 -0.002698850 0.000195941 -0.000182795 0.000371944 0.003031181 0.008819908 -0.003579631 0.008291106 -0.006988033 0.004821628 0.010220065 0.002349074 0.002507624 -0.008749523 -0.000619058 -0.009174762 0.000758699 0.000578214 0.002034491 0.000353032 0.002510197 -0.000407349 0.002053600 0.000104142 -0.000773353 0.001124090 -0.000356038 0.002288359 0.001200085 0.000568999 -0.000811239 0.000237336 -0.001329696 0.001148631 -0.000522276 0.000964465 -0.001654125 0.000150520 -0.000362481 0.002166030 -0.001963697 -0.001279771 0.000676603 -0.001188437 -0.004965719 -0.000061584 0.000331685 -0.000572433 -0.001137165 0.000472692 -0.001197652 0.001106441 0.005444646 -0.000067545 0.005618624 -0.002736339 -0.006141813 -0.000153274 0.003056909 0.001523570 -0.006117739 0.003156932 0.001975535 -0.005707512 -0.005287199 0.004599695 0.001424891 0.004201310 -0.000199891 0.005433112 0.001273311 0.000524104 -0.001045118 -0.001143615 -0.000225294 -0.000489694 -0.001944979 0.001707489 -0.000642452 -0.001774148 -0.001892521 0.000911426 0.001249864 0.003467039 -0.001105396 0.002680249 -0.002372181 0.001973753 0.004513635 0.001403642 0.001093012 0.017162724 0.004129392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.082079101423 -923.082135006941 -0.000055905519 -923.082115980866 0.000019026076 -923.082114279885 0.000001700980 -923.082117172071 -0.000002892186 -923.082117169608 0.000000002464 -923.082117268167 -0.000000098560 -923.082117274444 -0.000000006276 -923.082117274664 -0.000000000221 -923.082117274768 -0.000000000104 -923.082117274727 0.000000000041 -923.082117275 11 9.182855335752e+02 -5.705638717407e+03 2.084126077665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815593 -14.021029 -14.016594 -10.009485 -9.972363 -9.957493 -9.952832 -9.945017 -9.913241 -9.912958 -9.912002 -9.911814 -9.909489 -9.901481 -9.886691 -9.883558 -9.883139 -9.882738 -9.882535 -9.881037 -9.877622 -9.875496 -1.002123 -0.906677 -0.840684 -0.783067 -0.745768 -0.712777 -0.708163 -0.685203 -0.683003 -0.673191 -0.641988 -0.619839 -0.608469 -0.586355 -0.557584 -0.550363 -0.545616 -0.523364 -0.507629 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22.599439 22.609954 22.626297 22.627483 22.658894 22.663474 22.673501 22.681039 22.693114 22.709084 22.727160 22.770636 31.496070 31.564004 41.557918 29.115074 22.045388 22.045577 15.954880 15.957215 15.954066 15.955762 15.955164 15.956042 15.955926 15.954589 15.954374 15.956253 15.956763 15.957653 15.958866 15.958226 15.958621 15.957344 15.957938 15.957648 15.957697 2.503235 1.872868 2.117732 1.548975 1.486137 1.598476 1.327142 1.544810 1.611879 1.658280 1.378422 1.608633 1.759857 1.531783 1.492371 1.421768 1.712393 1.391284 1.230942 1.508559 1.293577 1.465701 1.214808 1.269888 1.291897 1.122235 1.161842 1.227674 1.027990 1.213588 1.200733 1.089341 1.296253 1.120231 1.276797 1.140407 1.151039 1.123809 1.530321 1.244993 1.430513 1.253464 1.226616 1.298706 1.399939 1.250453 1.256674 1.360299 1.381282 1.195316 1.109256 1.068215 1.260936 1.465279 1.852790 1.421843 1.202132 1.698822 1.860492 1.850130 1.618927 1.395178 1.624626 2.189196 1.803337 1.369499 1.209753 1.150368 1.560457 1.152821 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2.788856 2.766595 2.842443 2.838338 2.855990 2.851019 2.847678 2.937411 2.859664 2.975216 2.872971 3.052907 2.516567 2.983775 2.765430 2.913234 2.841958 2.827557 2.636032 2.695987 2.787299 2.666513 2.726347 2.605665 2.640852 2.679226 2.670289 2.696594 2.609035 2.702652 2.729553 2.741513 2.803097 2.716750 2.799927 2.737767 2.740290 2.859941 3.082129 2.820478 3.233348 3.159662 2.984385 3.241745 3.310190 3.703919 5.463791 57.406751 57.405470 57.410929 57.413772 57.407893 57.415281 57.406216 57.405972 57.396639 57.395745 57.402092 57.389371 57.393278 57.391369 57.380273 57.379764 57.388317 57.390182 57.382302 80.071042 80.067364 105.841222 9.182855335752D+02 PT6765.400S 2018-01-30T04:49:48.000+01:00 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 45 46 47 48 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310638 0.010193 -0.012049 -0.061984 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0.55808 0.90488 0.90811 0.81073 0.06273 0.19919 0.20996 1.17442 0.81414 0.75621 0.52635 0.89742 0.90944 0.79540 0.00427 0.14075 0.19302 1.17442 0.81416 0.75669 0.51477 0.90517 0.89698 0.80069 0.05351 0.06644 0.21904 1.17441 0.81419 0.75464 0.53151 0.92421 0.88419 0.79735 0.15090 0.03043 0.18371 0.51473 0.24521 0.51348 0.29267 0.51224 0.26035 0.51081 0.26803 0.51385 0.29350 0.51411 0.28757 0.51386 0.29458 0.51441 0.28385 0.51318 0.29955 0.51430 0.29078 0.51531 0.26671 0.51401 0.28725 0.51416 0.29303 0.51128 0.27661 0.51078 0.27836 0.51070 0.27827 0.51097 0.27908 0.51147 0.27366 0.51097 0.27878 0.51421 0.24438 0.51396 0.24354 0.51293 0.22506 0.51225 0.22750 0.51551 0.25650 0.51551 0.25470 0.51553 0.25448 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.318026 -0.012451 -0.006658 -0.111665 -0.451006 -0.429981 -0.368020 -0.363524 0.081009 -0.357803 -0.351455 0.001415 -0.704681 -0.700765 -0.308193 -0.263340 0.433826 -0.337283 -0.394097 -0.211409 -0.201874 -0.245531 0.240058 0.193846 0.227408 0.221165 0.192651 0.198324 0.191560 0.201747 0.187268 0.194923 0.217985 0.198731 0.192813 0.212117 0.210862 0.211029 0.209950 0.214876 0.210252 0.241408 0.242495 0.262018 0.260249 0.227988 0.229798 0.229989 0.00000 2.82985206e-01 1.48307163e-01 -4.11090329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7193 0.3770 -0.1045 0.8188 -129.3651 -129.9344 -127.7059 2.0215 2.2592 -5.1430 -0.3633 -0.9326 1.2959 2.0215 2.2592 -5.1430 107.4416 10.6637 -55.8686 27.5892 17.7358 29.1098 1.7394 5.3018 -6.3251 -4.7680 -5695.4504 -3384.1799 -1659.4425 306.1346 60.3028 308.5973 82.2262 -24.1182 63.2884 -1510.6575 -1325.6598 -889.1153 -2.1865 -28.8719 51.2360 0 -923.0821173 6.313E-9 1.627E-5 -0.2701157,-0.6933461,0.9634618,1.5029464,1.6796518,-3.8236754 C01 [X(C19H26N2O1)] 0.2829852 0.1483072 -0.041109 @ 0.000035497 -0.000003055 0.000020313 0.000002123 0.000003317 -0.000014636 0.000006863 0.000029785 -0.000014753 -0.000000967 -0.000077453 -0.000000282 -0.000054507 0.000075987 0.000009394 0.000000752 0.000053308 -0.000006147 0.000050272 -0.000037887 0.000027035 -0.000002797 -0.000023920 -0.000002930 0.000035779 0.000015056 0.000012755 -0.000032347 0.000014380 -0.000028783 -0.000005626 0.000003095 -0.000003983 -0.000034971 -0.000023455 -0.000006842 -0.000005676 0.000005919 0.000000347 -0.000000443 -0.000013504 -0.000001492 -0.000007851 0.000015926 -0.000000964 0.000009208 -0.000019353 -0.000004531 -0.000043836 0.000000473 -0.000008804 0.000004737 0.000002402 0.000000179 0.000021960 -0.000001612 0.000006369 -0.000001778 0.000005112 0.000007898 -0.000007484 -0.000009127 0.000011188 0.000004048 0.000004740 -0.000003877 -0.000000571 0.000003270 0.000004459 0.000008149 -0.000009737 -0.000008557 0.000000822 -0.000017038 0.000007242 -0.000001837 -0.000007962 -0.000001570 -0.000007340 -0.000000254 0.000003104 0.000001791 0.000012239 -0.000008447 0.000008865 -0.000003952 -0.000004358 0.000003266 0.000002720 0.000000166 0.000005157 0.000001635 0.000002841 0.000000670 -0.000000436 -0.000001426 0.000005182 -0.000008596 0.000002392 -0.000001028 -0.000000482 -0.000001625 -0.000000026 -0.000003930 0.000001945 -0.000002168 -0.000004077 0.000007588 0.000008334 -0.000006600 -0.000005184 0.000006736 0.000004533 -0.000010726 0.000000357 0.000002186 -0.000003051 -0.000007920 -0.000001326 0.000000428 -0.000001010 -0.000000873 0.000006265 0.000008370 -0.000007649 -0.000005059 -0.000004133 0.000017176 0.000000987 -0.000000911 0.000000516 0.000000484 -0.000007788 -0.000000472 0.000001366 0.000001801 0.000003805 0.000004615 0.000000443 0.000000651 0.000003854 0.000001831 0.000004521 0.000004813 272.2160999999998 AuxInfo=1/0/N:13,14,10,11,7,8,22,20,21,5,6,18,19,15,16,4,17,9,12,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,21.2/rA:48ON2N2CCCCCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s7;s8;s1s3s9;s10;s11;s2;s3s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000246255 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:13,14,10,11,7,8,22,20,21,5,6,18,19,15,16,4,17,9,12,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,21.2/rA:48ON2N2CCCCCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s7;s8;s1s3s9;s10;s11;s2;s3s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14916.inp" -scrdir="/scratch/" chk=000246255-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246255 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000145 0.000039 0.073701 0.024941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767644e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1780.1449929921 272 632 272 81 81 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 0 272.2160999999998 AuxInfo=1/0/N:13,14,10,11,7,8,22,20,21,5,6,18,19,15,16,4,17,9,12,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,21.2/rA:48ON2N2CCCCCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s7;s8;s1s3s9;s10;s11;s2;s3s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651382 0.000000 2.381857 2.830767 0.000000 2.896202 2.473785 3.853133 0.000000 3.838964 3.104289 4.721850 1.562256 0.000000 4.127501 2.967262 4.848741 1.554542 2.560423 0.000000 3.681248 3.864008 4.706827 2.626244 1.547947 3.970519 0.000000 4.243283 3.594270 4.917588 2.599962 3.961050 1.544923 5.208761 0.000000 2.408567 1.362977 2.453226 1.521115 2.523011 2.533438 3.139160 3.117774 0.000000 3.630202 5.014884 5.303121 3.259177 2.598433 4.583380 1.547073 5.605281 3.982025 0.000000 5.777609 4.751444 6.317714 3.974545 5.127668 2.573762 6.512779 1.545731 4.544725 6.932400 0.000000 1.397521 2.406414 1.349890 2.604753 3.580577 3.733798 3.680680 3.939630 1.436338 4.182194 5.436841 0.000000 4.334887 6.079159 5.884167 4.664127 3.968789 6.073498 2.571700 7.043571 5.096070 1.544382 8.422068 4.990479 0.000000 6.405940 5.772356 6.874005 5.175887 6.486437 3.955174 7.774784 2.576422 5.532219 8.071931 1.543944 6.148620 9.505755 0.000000 4.101171 1.368671 2.418632 3.734328 4.342897 4.260515 4.824989 4.624053 2.349452 5.965658 5.722665 2.705964 6.817243 6.527444 0.000000 3.608371 2.423154 1.367114 4.278313 5.019134 5.047355 5.188234 5.194004 2.757265 6.092040 6.430971 2.314626 6.735669 7.036056 1.409380 0.000000 1.430668 4.885385 2.857115 4.315732 5.213586 5.481221 4.842607 5.385348 3.753283 4.536512 6.868935 2.483880 4.870910 7.269499 5.063484 4.222992 0.000000 2.495017 5.396442 3.022201 5.214676 6.311255 6.156800 6.110338 5.749542 4.448525 5.914323 7.120941 3.109837 6.276138 7.250171 5.324594 4.289719 1.411067 0.000000 2.399631 5.937200 4.028454 5.065516 5.673766 6.354141 4.978019 6.419791 4.747254 4.315202 7.907495 3.603519 4.259183 8.372012 6.188808 5.371700 1.409743 2.462755 0.000000 3.760728 6.785206 4.270646 6.560319 7.598596 7.513990 7.258274 7.048863 5.843664 6.889921 8.370015 4.482098 7.029016 8.367175 6.631270 5.489447 2.427554 1.412459 2.826451 0.000000 3.702912 7.222743 5.032711 6.445543 7.084065 7.677112 6.344249 7.603219 6.075642 5.590620 9.045126 4.839261 5.323248 9.350321 7.341928 6.369055 2.433353 2.837394 1.412741 2.446195 0.000000 4.235774 7.591163 5.135431 7.092007 7.938531 8.188784 7.365482 7.881707 6.540344 6.761846 9.255695 5.197589 6.633247 9.352949 7.536474 6.422675 2.810712 2.457607 2.450946 1.414918 1.414003 0.000000 2.394355 3.363405 4.010422 1.105028 2.188910 2.174912 2.817758 2.788092 2.137873 2.887091 4.221211 2.664090 4.272504 5.246632 4.483892 4.742829 3.705161 4.686184 4.326403 5.946758 5.671810 6.367803 0.000000 4.602711 4.049131 5.740224 2.177420 1.109384 2.689975 2.177921 4.126278 3.465784 2.789636 5.086087 4.528296 4.234190 6.504129 5.350506 6.074481 5.944695 7.069633 6.301523 8.323084 7.687786 8.599561 2.563788 0.000000 4.523202 2.764591 4.883732 2.171238 1.108019 2.814090 2.187835 4.278044 2.709784 3.537859 5.299862 3.940949 4.752092 6.715846 3.958025 4.874804 5.912574 6.913111 6.481276 8.244709 7.891045 8.678759 3.083058 1.782016 0.000000 4.798334 2.638128 5.041337 2.177672 2.813927 1.107446 4.297663 2.182564 2.747735 5.204685 2.827588 4.112214 6.649543 4.260172 3.898552 4.938519 6.178430 6.796537 7.116323 8.191643 8.458843 8.936666 3.082090 3.037856 2.613705 0.000000 4.809335 3.967103 5.831621 2.171286 2.707175 1.109256 4.132274 2.176664 3.474227 4.562814 2.784312 4.632885 6.104544 4.229934 5.300790 6.099158 6.140798 6.921138 6.849911 8.227600 8.169508 8.786735 2.534850 2.363928 3.079619 1.784213 0.000000 3.212047 3.444125 3.859949 2.845513 2.190102 4.316532 1.109669 5.404179 2.780501 2.179897 6.804123 3.039931 2.789062 7.970951 4.150503 4.333405 4.282930 5.491720 4.497455 6.629308 5.841653 6.784496 3.083601 3.098515 2.572469 4.566659 4.728682 0.000000 4.749796 4.528685 5.571994 3.553307 2.173405 4.733239 1.109553 6.095192 4.047931 2.172944 7.299197 4.662594 2.789067 8.642100 5.435129 5.902329 5.859173 7.136132 5.895499 8.251693 7.216177 8.294049 3.860490 2.550891 2.435559 4.897006 4.782211 1.772545 0.000000 3.974492 3.105193 4.182961 2.861480 4.321475 2.184367 5.449203 1.109418 2.792628 5.963404 2.175927 3.436071 7.300846 2.797988 3.885292 4.357846 5.029739 5.195977 6.223487 6.516935 7.358660 7.489421 3.140201 4.734755 4.521209 2.522767 3.095523 5.419192 6.369338 0.000000 3.908707 4.257280 5.041644 2.815305 4.223374 2.184436 5.275656 1.110417 3.457559 5.362176 2.179790 3.975390 6.752356 2.804326 5.251933 5.585923 4.902266 5.279498 5.837439 6.485037 6.945033 7.231409 2.547252 4.317579 4.785149 3.099296 2.546767 5.503620 6.244383 1.777685 0.000000 4.483632 5.647212 6.250117 3.619698 2.823904 4.675430 2.177893 5.755264 4.653993 1.109456 6.927850 5.048055 2.183237 8.120479 6.731709 6.995121 5.421083 6.774830 5.181239 7.743263 6.407908 7.593807 3.233917 2.559268 3.781020 5.330428 4.387425 3.092508 2.520419 6.298546 5.484840 0.000000 2.791882 4.826706 4.788055 2.923804 2.839123 4.248896 2.182522 5.009863 3.606865 1.106915 6.397080 3.601088 2.176946 7.393210 5.751679 5.738525 3.648026 5.002394 3.493561 5.972750 4.792675 5.894502 2.235420 3.104495 3.877873 5.029249 4.322990 2.541242 3.089939 5.330087 4.611057 1.777483 0.000000 6.298309 4.576292 6.500044 4.265051 5.262338 2.794478 6.726777 2.176955 4.688996 7.365654 1.109096 5.730881 8.858083 2.182393 5.488685 6.380489 7.464122 7.711382 8.556585 9.014497 9.743629 9.952726 4.760353 5.272137 5.200129 2.593448 3.093291 6.982106 7.413742 2.528651 3.092640 7.386418 6.949543 0.000000 6.261230 5.427485 7.085968 4.239637 5.188601 2.799055 6.593816 2.178344 5.116968 6.895091 1.109455 6.073227 8.418957 2.181923 6.530032 7.276937 7.382565 7.770307 8.284623 8.993719 9.439323 9.763190 4.397501 4.908013 5.437089 3.160444 2.550063 7.054083 7.313753 3.090670 2.532282 6.713566 6.421342 1.774837 0.000000 4.767190 6.958670 6.566909 5.342529 4.796491 6.686130 3.538100 7.531642 5.867193 2.206303 8.885718 5.650155 1.106082 9.884128 7.711667 7.542489 5.089873 6.476109 4.242234 7.067207 5.118106 6.495699 4.760755 4.920460 5.678931 7.378718 6.632178 3.810540 3.804985 7.846653 7.092534 2.533517 2.528513 9.428154 8.817670 0.000000 5.287320 6.548045 6.613809 5.268348 4.283339 6.623015 2.836072 7.744292 5.725389 2.200162 9.066366 5.772173 1.106608 10.247331 7.285824 7.319808 5.890675 7.285692 5.304961 8.053239 6.334300 7.649205 5.043777 4.468066 4.903586 7.079322 6.587399 3.143527 2.598772 8.032743 7.552728 2.551297 3.105263 9.414759 9.016173 1.786664 0.000000 3.945990 5.845874 5.244663 4.807629 4.286920 6.319553 2.836054 7.196930 4.902402 2.197349 8.656872 4.551069 1.107126 9.669907 6.382291 6.121152 4.306702 5.666335 3.669102 6.362102 4.690096 5.960528 4.460448 4.795712 4.972520 6.846088 6.536011 2.598647 3.154203 7.287005 6.933630 3.108876 2.540936 9.065463 8.790711 1.790192 1.784103 0.000000 6.272545 5.516139 6.408148 5.349469 6.746918 4.279115 7.974273 2.843270 5.394826 8.361649 2.197817 5.879610 9.735775 1.106491 6.060133 6.479162 7.050612 6.858235 8.262377 7.960837 9.191222 9.061940 5.480620 6.937706 6.905322 4.472973 4.796751 8.018966 8.872364 2.611762 3.167702 8.548915 7.651986 2.547906 3.108196 10.163778 10.503925 9.776179 0.000000 7.499918 6.658841 7.920121 6.111973 7.326528 4.772793 8.682808 3.540046 6.524067 9.005359 2.204683 7.213929 10.470755 1.105688 7.408158 7.999394 8.374046 8.338822 9.465601 9.433124 10.436392 10.426438 6.232741 7.254110 7.489516 4.953404 4.911461 8.933128 9.495892 3.814590 3.820526 8.977121 8.371187 2.531413 2.530196 10.846431 11.174674 10.682764 1.787196 0.000000 6.233131 6.243454 7.003433 5.327893 6.688219 4.281400 7.860497 2.843399 5.771480 7.946290 2.198312 6.213973 9.334010 1.106575 7.021389 7.367129 6.961556 6.922623 7.976532 7.934916 8.863786 8.849822 5.165168 6.662743 7.085753 4.825520 4.463268 8.080677 8.787360 3.160863 2.618313 7.969939 7.171122 3.108805 2.548594 9.595076 10.144598 9.518714 1.785630 1.787448 0.000000 5.194784 2.103857 3.414099 4.577495 5.039009 4.895186 5.595125 5.280345 3.324745 6.855313 6.177622 3.800014 7.699702 6.978219 1.094081 2.191191 6.138917 6.332898 7.259809 7.605950 8.391421 8.547090 5.429731 5.998639 4.450437 4.314169 5.905175 4.956067 6.063635 4.535839 6.039812 7.576656 6.731976 5.757411 7.005384 8.642669 8.071409 7.275716 6.462304 7.756988 7.600709 0.000000 4.478163 3.421354 2.100805 5.372916 6.074631 6.104780 6.157640 6.167307 3.851848 7.053278 7.334414 3.295011 7.566884 7.823501 2.196411 1.094620 4.843765 4.688152 5.957427 5.713217 6.790746 6.688163 5.814141 7.142638 5.877060 5.943268 7.169713 5.233081 6.812080 5.257331 6.559637 7.997468 6.709630 7.237626 8.234095 8.365113 8.126533 6.854540 7.161518 8.757974 8.171481 2.565081 0.000000 2.756605 4.945173 2.670566 5.088957 6.328236 5.835227 6.356447 5.272603 4.173899 6.373732 6.558586 2.935367 6.917040 6.592212 4.765948 3.752751 2.179647 1.091987 3.450099 2.183834 3.929336 3.450211 4.720003 7.118388 6.811676 6.375960 6.700104 5.728844 7.392463 4.562466 4.931981 7.209292 5.481760 7.076296 7.321458 7.226175 7.889681 6.340230 6.077306 7.661307 6.360633 5.711534 4.110584 0.000000 2.581620 5.919516 4.421778 4.790324 5.130397 6.171394 4.251753 6.470427 4.697478 3.408155 7.966849 3.785272 3.205830 8.600761 6.330932 5.692308 2.167060 3.443787 1.094323 3.920500 2.193549 3.452083 4.041876 5.680481 5.993989 6.939718 6.542970 3.893665 5.093530 6.420458 5.913430 4.262832 2.700066 8.596961 8.230640 3.148760 4.262145 2.695339 8.603203 9.676340 8.232881 7.391910 6.375250 4.339294 0.000000 4.655718 7.381446 4.826646 7.351326 8.479961 8.182578 8.232540 7.565025 6.551297 7.933253 8.787839 5.207685 8.112792 8.615573 7.102047 5.907909 3.420010 2.169571 3.921957 1.095509 3.439923 2.180169 6.788864 9.219531 9.072240 8.816971 8.944459 7.577712 9.235125 6.941164 7.029392 8.779149 7.003850 9.414145 9.480800 8.162371 9.131016 7.432432 8.107380 9.643125 8.182936 8.006707 5.984248 2.507630 5.015966 0.000000 4.570064 8.083028 5.989702 7.165351 7.643837 8.444245 6.754899 8.462819 6.913374 5.837116 9.902965 5.745405 5.322704 10.253798 8.249318 7.308679 3.425609 3.932732 2.172831 3.441329 1.095348 2.181459 6.353708 8.176852 8.491410 9.251377 8.845954 6.318341 7.534266 8.300430 7.768583 6.590717 5.141724 10.624315 10.218844 4.937388 6.275047 4.729293 10.158570 11.329953 9.728913 9.295129 7.729013 5.024668 2.525503 4.348773 0.000000 5.330488 8.662929 6.142560 8.180467 9.015122 9.260670 8.398898 8.905315 7.630737 7.734173 10.244112 6.277636 7.496683 10.258968 8.555567 7.391309 3.905914 3.447926 3.443577 2.180978 2.180829 1.095206 7.435509 9.658777 9.763752 10.019289 9.843054 7.816719 9.301149 8.506544 8.221198 8.543340 6.884340 10.964447 10.747535 7.269566 8.490623 6.814585 9.950562 11.314585 9.707300 9.543890 7.567603 4.353912 4.361258 2.512580 2.516089 0.000000 C19H26N2O 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 0 272.2160999999998 AuxInfo=1/0/N:13,14,10,11,7,8,22,20,21,5,6,18,19,15,16,4,17,9,12,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,21.2/rA:48ON2N2CCCCCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s7;s8;s1s3s9;s10;s11;s2;s3s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2915665 0.1824249 0.1547708 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= 17020 NPrTT= 85618 LenC2= 14931 LenP2D= 46128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.81D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.656920523577 -922.765390215938 -0.108469692361 -923.024552909499 -0.259162693561 -923.010422482653 0.014130426846 -923.079428640736 -0.069006158083 -923.081804669861 -0.002376029126 -923.081920338860 -0.000115668998 -923.081972656950 -0.000052318090 -923.081979821059 -0.000007164109 -923.081995619964 -0.000015798905 -923.081995371932 0.000000248031 -923.081996076769 -0.000000704837 -923.081996198170 -0.000000121401 -923.081996215709 -0.000000017539 -923.081996216530 -0.000000000820 -923.081996216565 -0.000000000035 -923.081996216600 -0.000000000035 -923.081996217 17 9.182861014894e+02 -5.705639532673e+03 2.084126441975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449831. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.90D+02 8.96D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.17D+02 2.00D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.30D-01 6.61D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.03D-04 7.63D-04. 73 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.49D-08 1.58D-05. 4 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.28D-12 9.24D-08. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 6.08D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.69D-15 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.695 -16.028 210.950 -28.030 -17.739 196.265 432.124 -47.952 357.668 -65.448 -59.821 367.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5375.700S 2018-01-30T05:12:31.000+01:00 -18.81560 -14.02102 -14.01658 -10.00947 -9.97235 -9.95748 -9.95283 -9.94502 -9.91324 -9.91295 -9.91200 -9.91180 -9.90948 -9.90147 -9.88668 -9.88355 -9.88314 -9.88273 -9.88253 -9.88103 -9.87762 -9.87549 -1.00212 -0.90667 -0.84068 -0.78306 -0.74576 -0.71278 -0.70816 -0.68520 -0.68300 -0.67319 -0.64199 -0.61984 -0.60847 -0.58635 -0.55758 -0.55036 -0.54561 -0.52336 -0.50763 -0.50190 -0.49889 -0.48720 -0.45335 -0.43864 -0.42649 -0.42111 -0.41120 -0.40338 -0.40164 -0.39106 -0.38282 -0.38044 -0.37902 -0.36880 -0.36374 -0.35855 -0.35302 -0.34442 -0.33535 -0.32701 -0.32426 -0.31677 -0.31558 -0.30677 -0.30439 -0.30161 -0.28966 -0.28707 -0.28542 -0.27800 -0.27397 -0.26914 -0.26383 -0.25817 -0.25249 -0.23580 -0.23112 -0.20861 -0.20302 -0.08597 -0.05826 -0.04212 -0.03440 0.05726 0.06298 0.06938 0.08732 0.09363 0.09444 0.10583 0.10934 0.11227 0.12113 0.12428 0.12728 0.12922 0.13408 0.13550 0.13726 0.14025 0.14467 0.14574 0.15221 0.15892 0.16134 0.16854 0.16953 0.17853 0.18030 0.18247 0.18621 0.19071 0.19484 0.19704 0.20501 0.20745 0.21581 0.21672 0.21992 0.22290 0.22549 0.23103 0.23689 0.24057 0.24970 0.25674 0.25946 0.26002 0.26405 0.27327 0.27526 0.27834 0.28252 0.28723 0.29748 0.30455 0.31085 0.31706 0.32039 0.32127 0.33278 0.33436 0.33566 0.34123 0.34695 0.34878 0.35371 0.35764 0.36140 0.36618 0.37066 0.37572 0.38246 0.38743 0.39496 0.39812 0.40172 0.40351 0.40818 0.41430 0.42059 0.42275 0.42599 0.42914 0.44115 0.44750 0.46034 0.46578 0.46760 0.47801 0.48208 0.48584 0.50119 0.51171 0.52333 0.53033 0.53472 0.55634 0.56155 0.57770 0.58402 0.58495 0.59533 0.60852 0.61878 0.62983 0.65010 0.65378 0.65565 0.68140 0.70249 0.71422 0.71611 0.72725 0.77139 0.78219 0.78661 0.79536 0.82395 0.86797 0.87116 0.88369 0.89305 0.90707 0.91422 0.93253 0.93505 0.95014 0.95580 0.96886 0.98284 0.99514 1.00485 1.03021 1.03805 1.04140 1.06139 1.07060 1.07302 1.08827 1.09498 1.10464 1.10836 1.10968 1.11549 1.12508 1.13120 1.15307 1.16558 1.19551 1.20000 1.20809 1.21212 1.24073 1.24472 1.24768 1.29998 1.30349 1.32177 1.33350 1.36396 1.42158 1.44626 1.46585 1.50465 1.53897 1.57315 1.80044 22.28819 22.36446 22.40547 22.51088 22.52144 22.54543 22.55410 22.59944 22.60996 22.62630 22.62749 22.65890 22.66348 22.67351 22.68104 22.69312 22.70909 22.72717 22.77064 31.49608 31.56401 41.55792 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.318094 -0.012627 -0.006973 -0.111343 -0.451085 -0.430081 -0.368075 -0.363454 0.081315 -0.357718 -0.351377 0.001696 -0.704668 -0.700808 -0.308226 -0.263363 0.434074 -0.337257 -0.394366 -0.211472 -0.201849 -0.245532 0.239974 0.193834 0.227411 0.221175 0.192653 0.198321 0.191551 0.201721 0.187259 0.194893 0.217958 0.198707 0.192786 0.212119 0.210852 0.211016 0.209954 0.214876 0.210254 0.241415 0.242458 0.262038 0.260302 0.228013 0.229755 0.229985 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 O N N C C C C C C C C C C C C C C C C C C C -0.318094 -0.012627 -0.006973 0.128631 -0.029840 -0.016253 0.021797 0.025526 0.081315 0.055133 0.040116 0.001696 -0.070681 -0.065723 -0.066811 -0.020905 0.434074 -0.075219 -0.134064 0.016541 0.027906 -0.015547 0.00000 2.51266436e-01 -2.00226319e-01 2.13557768e-02 2.58694918e+02 -1.60279462e+01 2.10949856e+02 -2.80298612e+01 -1.77394384e+01 1.96264832e+02 -9.5147 -4.6367 -0.0004 0.0005 0.0006 6.0735 16.7694 21.3182 34.4335 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 16.6222 21.1747 34.4076 38.6213 44.3348 49.2096 60.0151 77.6886 96.5082 98.3611 112.3409 135.5855 148.6236 161.4469 212.3935 231.4179 234.8533 238.1415 256.6646 268.7494 281.3975 311.1910 345.1007 390.8573 408.6105 425.9845 440.0261 483.3460 502.0189 531.0908 567.2886 579.1087 590.6942 608.4029 633.0051 686.9907 703.4962 726.6496 736.9416 765.6559 778.5139 785.4139 801.9509 829.6790 832.5456 841.1370 852.1782 877.8407 890.4912 906.4820 913.2517 938.2146 949.2172 963.9202 965.8545 986.2588 989.0980 991.8178 1020.1359 1036.0610 1044.0248 1049.3558 1064.4560 1071.5966 1078.0666 1086.0082 1091.2154 1109.1153 1117.2588 1140.8877 1160.8807 1170.0208 1185.4318 1199.5237 1209.4688 1230.2853 1235.7121 1249.3254 1258.9664 1264.9441 1285.0256 1286.4293 1291.5750 1297.1083 1309.0440 1310.8177 1332.4497 1335.5013 1339.7961 1355.3244 1358.1298 1383.4702 1386.4687 1387.9095 1389.0462 1415.7014 1441.0202 1454.2823 1464.5747 1465.2359 1466.7363 1470.8282 1475.7098 1475.8757 1477.1474 1477.4065 1486.6104 1488.3190 1504.3608 1516.1402 1598.0520 1606.0011 2954.3147 2960.8042 2964.7272 2966.6836 2968.3331 2971.2212 2973.1661 2973.8354 2994.9505 3005.8368 3017.9778 3022.2167 3033.3095 3035.1096 3050.9351 3063.8217 3067.0497 3067.9209 3069.7208 3131.8877 3138.4412 3143.1319 3159.7225 3165.7760 3172.2935 3187.7895 4.4714 3.8047 3.3360 4.1611 5.3516 4.0187 1.6364 3.1041 3.4801 2.0823 2.5397 3.3742 3.7030 2.9329 2.0054 1.9196 1.5463 1.5182 2.9541 2.1247 3.4117 4.3020 5.7184 3.6629 2.8655 3.3801 3.7647 3.3769 5.5912 3.3615 5.9045 5.0028 3.3161 6.2005 4.4813 2.4883 2.6200 1.1001 1.1979 1.7990 1.6282 4.2016 2.8873 1.2636 1.9057 1.7481 1.2720 4.9703 1.8204 1.4442 1.3124 1.4527 1.4424 1.3913 1.9629 1.6003 3.3454 3.7462 2.1825 3.5070 2.2411 2.4305 2.1933 2.1651 1.5193 1.8677 2.0007 2.2885 1.9324 2.4518 1.9095 1.0865 1.5175 1.4857 1.5581 1.4974 2.4561 2.6866 1.3069 1.8290 1.2229 1.3265 1.1943 1.2960 1.3524 1.2218 1.3711 1.3700 1.8798 1.6369 1.5158 3.5242 1.2576 2.1666 1.3843 1.9558 2.2538 1.0807 1.0814 1.1072 1.1217 1.9594 1.0700 1.0715 1.0622 1.0488 1.0815 1.0777 7.8212 5.3149 6.3434 6.7031 1.0587 1.0581 1.0594 1.0480 1.0501 1.0363 1.0619 1.0612 1.0972 1.0961 1.0966 1.0966 1.0997 1.1014 1.0972 1.1004 1.0998 1.1007 1.0992 1.0852 1.0878 1.0901 1.0946 1.0993 1.0983 1.0965 0.0007 0.0010 0.0023 0.0037 0.0062 0.0057 0.0035 0.0110 0.0191 0.0119 0.0189 0.0365 0.0482 0.0450 0.0533 0.0606 0.0503 0.0507 0.1147 0.0904 0.1592 0.2455 0.4013 0.3297 0.2819 0.3614 0.4295 0.4648 0.8302 0.5586 1.1195 0.9885 0.6817 1.3523 1.0580 0.6919 0.7640 0.3422 0.3833 0.6214 0.5814 1.5271 1.0940 0.5125 0.7783 0.7287 0.5443 2.2566 0.8505 0.6992 0.6449 0.7534 0.7657 0.7617 1.0789 0.9171 1.9283 2.1713 1.3382 2.2180 1.4393 1.5768 1.4642 1.4648 1.0404 1.2979 1.4036 1.6587 1.4212 1.8803 1.5161 0.8764 1.2564 1.2595 1.3429 1.3354 2.2096 2.4706 1.2205 1.7243 1.1898 1.2934 1.1739 1.2847 1.3654 1.2369 1.4343 1.4396 1.9881 1.7715 1.6474 3.9743 1.4243 2.4590 1.5736 2.3095 2.7574 1.3467 1.3667 1.4005 1.4218 2.4974 1.3729 1.3751 1.3656 1.3488 1.4082 1.4066 10.4287 7.1982 9.5445 10.1863 5.4442 5.4651 5.4864 5.4345 5.4512 5.3902 5.5304 5.5296 5.7985 5.8350 5.8848 5.9012 5.9615 5.9777 6.0174 6.0857 6.0952 6.1037 6.1029 6.2713 6.3129 6.3449 6.4390 6.4914 6.5120 6.5648 0.1087 0.0790 0.0041 0.5300 0.2459 0.1385 0.1045 0.3092 1.2664 0.2545 0.0761 0.2575 0.3646 0.0715 0.1325 0.1169 0.1058 0.0197 0.4122 0.6897 2.1285 1.9070 1.4180 1.9359 0.1095 3.2226 2.3280 10.2596 6.2011 1.7698 0.1120 3.7744 1.1397 1.2955 3.2840 22.5901 20.2635 5.1647 20.0996 63.4134 3.7918 9.1185 1.0196 1.8531 4.5624 5.2987 26.9564 29.0246 5.7820 3.3399 1.0357 0.1166 12.5569 0.0778 8.1125 0.5282 2.0219 2.0258 14.3599 1.4342 1.7923 8.7656 7.2109 2.6893 9.4746 9.8203 1.5854 7.7548 5.3409 7.2195 129.4248 8.8065 69.4615 4.5394 2.7166 38.5331 109.7526 98.5212 3.0463 1.0040 1.3130 7.6757 9.3997 2.7162 5.4966 3.6035 5.9731 3.6966 172.1703 12.8875 3.7002 21.3773 10.3324 78.6797 43.5352 5.7529 5.7640 0.4298 2.4527 8.9986 3.8404 105.5530 6.0900 1.5749 23.6805 10.6382 14.8488 15.1085 48.6519 1.4746 25.5909 18.2516 5.4930 10.7486 28.3238 25.9465 19.7243 39.6213 46.3741 104.3431 4.3494 18.3460 3.9219 18.1832 40.8643 1.7728 55.2696 95.7426 65.2273 93.9778 60.2857 0.2875 0.8422 13.8727 33.9558 47.6292 12.0386 1.7839 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.00 0.03 0.08 0.03 0.02 0.07 0.02 0.00 0.03 0.01 -0.06 0.03 0.01 0.03 -0.03 0.00 -0.08 0.07 0.04 0.10 -0.02 -0.02 0.01 0.05 0.02 -0.04 0.08 0.07 0.13 -0.09 -0.04 0.01 0.05 0.01 -0.06 0.10 0.11 0.22 -0.09 -0.06 0.04 0.09 0.03 0.04 0.09 0.03 -0.03 -0.03 -0.02 -0.10 -0.04 -0.05 0.00 -0.07 -0.02 -0.14 -0.11 -0.07 -0.03 -0.13 -0.04 -0.10 -0.15 -0.06 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