Gaussian 09 GINC-KIMIK2021 CBGUSER 000216680 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 266.23139999999984 0 1 AuxInfo=1/0/N:14,6,21,22,19,20,18,17,7,15,16,13,12,3,11,5,9,10,8,4,2,1/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s8s9;s1s7;s4;s8;s5;s9;s10;s12;s13s17;s15;s16s19;s1;s1;s3;s3;s6;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23605.inp" -scrdir="/scratch/" chk=000216680.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 000216680 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 11 21 22 3 4 5 6 7 23 24 8 12 9 14 25 26 27 11 28 29 10 13 10 15 16 30 31 17 32 18 33 34 35 19 36 20 37 18 38 39 20 40 41 42 43 44 45 46 47 1.5018 1.4936 1.4944 1.5563 1.5337 1.5313 1.5375 1.5312 1.1069 1.109 1.4151 1.4002 1.482 1.3358 1.0962 1.097 1.0962 1.539 1.1078 1.1087 1.476 1.4039 1.4141 1.401 1.4029 1.1119 1.1103 1.3979 1.0905 1.3963 1.0899 1.0789 1.0807 1.3977 1.0893 1.3974 1.0897 1.3963 1.0884 1.0881 1.3973 1.0883 1.0885 1.0995 1.1014 1.1022 1.1018 1.0993 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 21 3 3 3 4 4 5 2 2 2 7 7 23 2 2 8 2 2 9 2 2 2 25 25 26 3 3 3 11 11 28 4 4 10 5 5 10 8 8 9 1 1 1 7 7 30 4 4 17 8 8 18 5 5 34 9 9 19 10 10 20 12 12 18 13 13 17 15 15 20 16 16 19 1 1 1 42 42 43 1 1 1 45 45 46 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 22 4 5 6 5 6 6 7 23 24 23 24 24 8 12 12 9 14 14 25 26 27 26 27 27 11 28 29 28 29 29 10 13 13 10 15 15 9 16 16 7 30 31 30 31 31 17 32 32 18 33 33 34 35 35 19 36 36 20 37 37 18 38 38 17 39 39 20 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.1203 110.318 109.9908 106.9882 109.4874 110.0266 108.4763 110.65 111.1081 113.3891 108.7458 108.9641 110.0173 109.6905 105.7429 120.0891 120.9413 118.9511 114.1086 124.8582 121.0292 111.6296 111.3446 111.3409 106.6303 107.8238 107.8471 110.8775 110.1971 110.6818 110.1663 109.2638 105.5192 119.6536 119.5977 120.7478 118.6748 121.4285 119.8955 118.7407 122.0378 119.2104 109.0792 108.4026 113.1416 109.2553 110.3252 106.5375 120.979 120.1104 118.9104 120.7122 119.864 119.4236 124.4471 123.1315 112.4173 120.2951 119.8602 119.8435 120.4964 120.0131 119.4894 119.9787 119.8682 120.1526 119.7159 120.0293 120.2547 119.9615 119.9339 120.1045 120.14 119.8193 120.0404 114.9487 108.8818 109.0121 108.4242 108.2102 107.0851 108.9562 115.043 108.9096 108.2403 106.8725 108.5166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 2 2 2 23 23 23 24 24 24 2 2 12 12 2 2 8 8 2 2 14 14 2 2 9 9 3 3 3 28 28 28 29 29 29 4 4 13 13 4 4 10 10 5 5 15 15 5 5 10 10 8 8 9 9 4 4 32 32 8 8 33 33 9 9 36 36 10 10 37 37 12 12 38 38 15 15 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 7 30 31 7 30 31 42 43 44 42 43 44 45 46 47 45 46 47 7 23 24 7 23 24 7 23 24 8 12 8 12 8 12 9 14 9 14 9 14 25 26 27 25 26 27 25 26 27 11 28 29 11 28 29 11 28 29 10 13 10 13 17 32 17 32 10 15 10 15 34 35 34 35 1 30 31 1 30 31 1 30 31 9 16 9 16 18 33 18 33 8 16 8 16 19 36 19 36 20 37 20 37 18 38 18 38 17 39 17 39 20 40 20 40 19 41 19 41 13 39 13 39 16 41 16 41 -76.1593 164.9704 47.038 161.5762 42.7059 -75.2266 -62.6084 175.5539 59.0497 59.8457 -61.992 -178.4962 -178.2241 60.0558 -61.9891 58.8489 -62.8712 175.0839 176.8763 -60.3977 54.4105 59.5138 -177.7602 -62.952 -62.8697 59.8564 174.6646 -86.0038 92.4124 32.0213 -149.5625 154.1415 -27.4423 65.7557 -114.9786 -50.6685 128.5972 -172.5089 6.7568 -54.8344 64.211 -175.3945 63.1803 -177.7744 -57.3798 -176.2548 -57.2094 63.1851 -177.3146 -55.0753 61.2586 60.6649 -177.0958 -60.7618 -55.2524 66.9869 -176.6792 1.8646 -178.4935 -176.5831 3.0589 179.2955 -0.5625 -2.2705 177.8715 37.3183 -142.2841 -141.9786 38.419 0.2767 -178.9322 179.4945 0.2856 -173.4624 -55.1254 61.6774 64.2804 -177.3825 -60.5798 -51.2059 67.1312 -176.066 -19.3813 159.3946 160.981 -20.2431 -1.8275 177.9862 177.8104 -2.3759 -0.9704 -179.7816 178.6382 -0.1729 179.9429 0.3513 0.3453 -179.2463 -178.9198 0.6829 -0.1495 179.4532 0.2003 -179.5664 -179.9401 0.2933 -0.2594 179.8946 179.9261 0.0801 -0.1943 179.9398 179.3974 -0.4685 0.3022 -179.9091 -179.3026 0.4861 1.0841 -179.0702 -179.15 0.6957 -0.1297 -179.9179 179.736 -0.0522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14868 LenP2D= 47004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.35D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00238 0.00269 0.00389 0.00442 0.00452 0.00539 0.00803 0.01056 0.01295 0.01544 0.01670 0.01728 0.01800 0.01866 0.02011 0.02062 0.02089 0.02090 0.02093 0.02097 0.02103 0.02119 0.02120 0.02125 0.02126 0.02129 0.02148 0.02940 0.03012 0.03344 0.03659 0.04196 0.04751 0.04795 0.05044 0.05319 0.05372 0.05491 0.05696 0.06787 0.06881 0.07144 0.07277 0.08075 0.08664 0.08762 0.09344 0.11968 0.12405 0.12844 0.12898 0.14639 0.15648 0.15865 0.15994 0.15995 0.15997 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16016 0.16032 0.16093 0.16123 0.16181 0.17336 0.17973 0.18985 0.21821 0.21996 0.22000 0.22392 0.22587 0.22620 0.23125 0.24201 0.24594 0.24659 0.24971 0.26189 0.27644 0.28596 0.28814 0.28978 0.29533 0.30431 0.31438 0.32338 0.32495 0.32694 0.32728 0.32775 0.32893 0.33045 0.33259 0.33318 0.33486 0.33512 0.33574 0.33748 0.34031 0.34094 0.34187 0.34533 0.34663 0.34817 0.34841 0.34901 0.34983 0.35008 0.35016 0.35026 0.35136 0.35504 0.35925 0.36992 0.38813 0.40218 0.41578 0.41655 0.44230 0.44483 0.45487 0.45703 0.45774 0.45933 0.46100 0.47626 0.57992 RFO step: Lambda=-4.56433548D-08. 1 2 3 0.00141171 0.00000154 0.00000000 0.00000055 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D123 D124 D125 D126 2.80386 2.79097 2.79191 2.99138 2.92922 2.91374 2.92124 2.91814 2.09518 2.09268 2.70637 2.67310 2.81773 2.57434 2.08692 2.08377 2.08779 2.91631 2.09140 2.09028 2.80986 2.68456 2.70431 2.67946 2.68368 2.09450 2.12357 2.66977 2.06655 2.66242 2.06941 2.06539 2.07115 2.66475 2.07045 2.66369 2.06895 2.66856 2.07061 2.07028 2.67427 2.07029 2.07038 2.11895 2.08785 2.08401 2.08846 2.11848 2.08791 1.97509 1.95059 1.94628 1.85735 1.91062 1.90123 1.87789 1.95676 1.95704 2.01373 1.86947 1.89494 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-0.00075 -0.00077 -0.00072 -0.00071 -0.00073 -0.00068 -0.00082 -0.00084 -0.00079 0.00003 0.00006 -0.00001 0.00002 -0.00009 -0.00019 -0.00005 -0.00015 -0.00001 -0.00004 0.00006 0.00003 0.00006 0.00002 -0.00001 -0.00005 -0.00005 -0.00009 -0.00002 -0.00006 -0.00005 -0.00017 -0.00005 -0.00017 0.00005 -0.00012 0.00016 -0.00002 -0.00002 0.00010 0.00001 0.00014 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00020 0.00014 0.00032 0.00003 0.00003 -0.00009 -0.00009 2.80386 2.79104 2.79185 2.99128 2.92920 2.91385 2.92128 2.91817 2.09522 2.09266 2.70636 2.67311 2.81776 2.57438 2.08698 2.08379 2.08779 2.91633 2.09141 2.09023 2.80985 2.68458 2.70432 2.67948 2.68371 2.09448 2.12360 2.66978 2.06657 2.66244 2.06943 2.06544 2.07123 2.66478 2.07047 2.66372 2.06896 2.66862 2.07063 2.07029 2.67430 2.07031 2.07040 2.11908 2.08783 2.08398 2.08846 2.11858 2.08789 1.97505 1.95065 1.94622 1.85740 1.91050 1.90116 1.87786 1.95680 1.95715 2.01360 1.86960 1.89490 1.91713 1.90339 1.85893 2.08628 2.12183 2.07377 2.00100 2.16884 2.11335 1.93495 1.93528 1.94852 1.86133 1.89181 1.88896 1.93729 1.90328 1.93903 1.92743 1.88383 1.87197 2.08799 2.07835 2.11661 2.07427 2.12411 2.08473 2.07173 2.13760 2.07356 1.98043 1.87225 1.94637 1.89556 1.90291 1.86172 2.12138 2.09054 2.07125 2.11909 2.08826 2.07549 2.14013 2.11398 2.02856 2.11402 2.07713 2.09172 2.11542 2.09139 2.07621 2.08829 2.09368 2.10116 2.08539 2.09571 2.10199 2.08602 2.09718 2.09975 2.09246 2.09284 2.09779 1.97272 1.90967 1.92680 1.88556 1.88563 1.88080 1.91465 1.98198 1.91455 1.88175 1.88467 1.88350 -1.16385 3.02576 0.99324 2.90475 0.81118 -1.22134 -1.06168 3.11958 1.05250 1.15524 -0.94669 -3.01377 -3.05912 1.11730 -0.99165 0.99396 -1.11281 3.06143 3.12200 -1.02094 0.98017 1.09742 -3.04551 -1.04441 -1.04821 1.09204 3.09314 -1.39527 1.69074 0.65113 -2.54604 2.81097 -0.38621 1.10885 -2.03588 -0.90268 2.23578 -3.06230 0.07616 -0.91068 1.15343 -3.02191 1.14031 -3.07876 -0.97092 -3.02810 -0.96399 1.14386 -3.00049 -0.87326 1.18638 1.16797 -2.98798 -0.92834 -0.86319 1.26404 -2.95950 -0.06537 3.09945 3.13027 0.01190 -3.08714 0.05950 -0.00074 -3.13729 0.59495 -2.53304 -2.54361 0.61158 0.00254 -3.10327 3.14080 0.03499 -3.01294 -0.93266 1.08959 1.15717 -3.04573 -1.02348 -0.88412 1.19617 -3.06477 -0.32153 2.84621 2.79631 -0.31913 -0.01683 3.09614 -3.13480 -0.02184 0.04634 -3.12043 -3.10854 0.00787 3.13565 0.02139 0.00774 -3.10653 3.10020 -0.06072 -0.01521 3.10705 -0.00596 -3.13604 3.13064 0.00056 0.01019 3.13697 -3.10298 0.02380 -0.01620 -3.13467 3.09784 -0.02064 0.00689 3.13404 -3.11554 0.01161 0.00129 -3.12543 3.13132 0.00460 0.00886 -3.11824 3.12730 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.006677 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062877e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 11 21 22 3 4 5 6 7 23 24 8 12 9 14 25 26 27 11 28 29 10 13 10 15 16 30 31 17 32 18 33 34 35 19 36 20 37 18 38 39 20 40 41 42 43 44 45 46 47 1.4837 1.4769 1.4774 1.583 1.5501 1.5419 1.5459 1.5442 1.1087 1.1074 1.4322 1.4145 1.4911 1.3623 1.1044 1.1027 1.1048 1.5432 1.1067 1.1061 1.4869 1.4206 1.4311 1.4179 1.4201 1.1084 1.1237 1.4128 1.0936 1.4089 1.0951 1.093 1.096 1.4101 1.0956 1.4096 1.0948 1.4121 1.0957 1.0955 1.4152 1.0955 1.0956 1.1213 1.1048 1.1028 1.1052 1.1211 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 21 3 3 3 4 4 5 2 2 2 7 7 23 2 2 8 2 2 9 2 2 2 25 25 26 3 3 3 11 11 28 4 4 10 5 5 10 8 8 9 1 1 1 7 7 30 4 4 17 8 8 18 5 5 34 9 9 19 10 10 20 12 12 18 13 13 17 15 15 20 16 16 19 1 1 1 42 42 43 1 1 1 45 45 46 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 22 4 5 6 5 6 6 7 23 24 23 24 24 8 12 12 9 14 14 25 26 27 26 27 27 11 28 29 28 29 29 10 13 13 10 15 15 9 16 16 7 30 31 30 31 31 17 32 32 18 33 33 34 35 35 19 36 36 20 37 37 18 38 38 17 39 39 20 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 113.1642 111.7603 111.5135 106.4181 109.4703 108.9326 107.5951 112.1139 112.13 115.3784 107.113 108.5718 109.8398 109.0588 106.5067 119.5302 121.5763 118.8187 114.647 124.2584 121.0944 110.8656 110.8895 111.6443 106.6492 108.3894 108.2204 111.0061 109.048 111.0961 110.433 107.9393 107.2494 119.6352 119.0803 121.2708 118.8478 121.7028 119.4448 118.6996 122.4767 118.8071 113.4646 107.2745 111.5248 108.6096 109.0262 106.6665 121.5447 119.7801 118.6746 121.4139 119.6505 118.9159 122.6177 121.1268 116.2258 121.1244 119.0141 119.8431 121.2047 119.8275 118.9587 119.6511 119.9606 120.3849 119.4851 120.0754 120.4342 119.5213 120.1594 120.3061 119.8886 119.9119 120.1944 113.0383 109.4114 110.3932 108.0337 108.0403 107.7599 109.7028 113.5653 109.6895 107.8207 107.981 107.9132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 2 2 2 23 23 23 24 24 24 2 2 12 12 2 2 8 8 2 2 14 14 2 2 9 9 3 3 3 28 28 28 29 29 29 4 4 13 13 4 4 10 10 5 5 15 15 5 5 10 10 8 8 9 9 4 4 32 32 8 8 33 33 9 9 36 36 10 10 37 37 12 12 38 38 15 15 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 7 30 31 7 30 31 42 43 44 42 43 44 45 46 47 45 46 47 7 23 24 7 23 24 7 23 24 8 12 8 12 8 12 9 14 9 14 9 14 25 26 27 25 26 27 25 26 27 11 28 29 11 28 29 11 28 29 10 13 10 13 17 32 17 32 10 15 10 15 34 35 34 35 1 30 31 1 30 31 1 30 31 9 16 9 16 18 33 18 33 8 16 8 16 19 36 19 36 20 37 20 37 18 38 18 38 17 39 17 39 20 40 20 40 19 41 19 41 13 39 13 39 16 41 16 -66.6496 173.3961 56.9397 166.4612 46.5069 -69.9495 -60.7964 178.7704 60.3433 66.223 -54.2103 -172.6374 -175.2888 63.9913 -56.8377 56.9326 -63.7872 175.3837 178.8679 -58.5099 56.1397 62.8644 -174.5134 -59.8638 -60.0698 62.5523 177.202 -79.9471 96.8703 37.3102 -145.8725 161.0511 -22.1316 63.5286 -116.6615 -51.7245 128.0854 -175.4556 4.3542 -52.1732 66.0996 -173.1361 65.3377 -176.3896 -55.6253 -173.4985 -55.2258 65.5385 -172.0381 -50.1539 67.8443 66.8042 -171.3115 -53.3133 -49.5694 72.3148 -169.6869 -3.7445 177.5839 179.3502 0.6785 -176.8826 3.4066 -0.0432 -179.7541 34.0904 -145.1262 -145.7261 35.0573 0.1523 -177.7902 179.9505 2.008 -172.5856 -53.3932 62.4701 66.3419 -174.4657 -58.6024 -50.6089 68.5834 -175.5532 -18.4241 163.0726 160.2176 -18.2856 -0.9589 177.4068 -179.608 -1.2424 2.6554 -178.7856 -178.1099 0.4491 179.656 1.224 0.4439 -177.9881 177.6315 -3.4738 -0.8703 178.0245 -0.339 -179.672 179.375 0.042 0.5808 179.742 -177.7965 1.3647 -0.9269 -179.6094 177.4923 -1.1903 0.3956 179.5678 -178.5085 0.6636 0.0732 -179.085 179.4033 0.2452 0.5056 -178.6642 179.1862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:14,6,21,22,19,20,18,17,7,15,16,13,12,3,11,5,9,10,8,4,2,1/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s8s9;s1s7;s4;s8;s5;s9;s10;s12;s13s17;s15;s16s19;s1;s1;s3;s3;s6;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.056182 0.000000 3.837883 1.556272 0.000000 6.302766 1.533662 2.483712 0.000000 5.339706 1.531251 2.521246 2.487034 0.000000 5.346032 1.537481 2.534689 2.525685 2.530664 0.000000 2.476859 2.580411 1.531205 3.881579 3.025848 3.074045 0.000000 6.976963 2.555510 3.276967 1.415072 2.834976 3.807523 4.645024 0.000000 5.810943 2.528820 3.066848 2.886124 1.482000 3.869391 3.704471 2.486993 0.000000 6.628288 2.914849 3.411758 2.499508 2.491388 4.360005 4.469927 1.475954 1.414058 0.000000 1.501754 3.935467 2.528399 5.006615 4.414152 4.489761 1.539024 5.630935 4.775025 5.384639 0.000000 7.063552 2.553627 3.338099 1.400219 3.749742 2.874349 4.736028 2.425139 4.281957 3.775425 5.769064 0.000000 8.242461 3.843039 4.511200 2.436349 4.197292 4.917987 5.955421 1.403905 3.752264 2.503628 6.838721 2.787032 0.000000 5.682821 2.543105 3.553914 3.611031 1.335835 2.872243 3.613393 4.026623 2.453927 3.633785 5.065936 4.712262 5.313108 0.000000 5.893967 3.752400 4.000329 4.274677 2.514855 5.001549 4.225358 3.775819 1.401020 2.436653 5.079337 5.673897 4.924328 3.001949 0.000000 7.409182 4.275075 4.523765 3.767252 3.777458 5.750330 5.502012 2.518590 2.429778 1.402875 6.171998 4.917584 2.967974 4.819618 2.797001 0.000000 8.307204 3.844205 4.551371 2.435131 4.863629 4.244127 6.021268 2.805447 5.119455 4.280812 6.943945 1.397927 2.414969 5.853210 6.490717 5.157235 0.000000 8.839790 4.349983 5.037378 2.816366 5.043177 5.097791 6.545218 2.433697 4.907623 3.786764 7.420391 2.419599 1.396289 6.103514 6.177485 4.349781 1.396284 0.000000 6.766820 4.882265 4.982430 5.114568 3.794156 6.247305 5.308534 4.286404 2.427351 2.810959 5.912286 6.482378 5.168080 4.365617 1.397691 2.421999 7.090038 6.528381 0.000000 7.474091 5.091278 5.200696 4.909933 4.284086 6.560143 5.863448 3.795887 2.802285 2.431158 6.410735 6.164734 4.356966 5.113466 2.420071 1.397406 6.518621 5.743902 1.397309 0.000000 1.493643 5.525572 4.493696 6.832374 5.388065 5.962580 3.090987 7.311203 5.680577 6.675005 2.470370 7.800956 8.633381 5.551045 5.415061 7.324298 9.042910 9.418715 6.208139 7.120079 0.000000 1.494448 6.309423 4.947934 7.425098 6.729061 6.591138 3.783745 8.082694 7.106166 7.787149 2.459108 8.065997 9.259526 7.154907 7.171747 8.458852 9.234576 9.785800 7.902318 8.514898 2.447563 0.000000 4.116771 2.180481 1.106925 2.702076 3.475134 2.758811 2.174909 3.668547 4.047113 4.138280 2.780047 3.094265 4.689055 4.484142 5.056824 5.206634 4.250480 4.933902 5.960571 6.024111 5.063465 4.992348 0.000000 4.152894 2.184843 1.108974 2.655724 2.774802 3.488917 2.172257 2.961594 2.737013 2.843136 2.732263 3.665743 4.134146 3.973442 3.553315 3.717767 4.657061 4.855611 4.286387 4.355081 4.637253 5.154081 1.766700 0.000000 5.470705 2.192697 2.753755 2.817911 3.492711 1.096180 3.383159 4.220453 4.705733 4.995387 4.576265 2.692752 5.168218 3.959121 5.886037 6.347298 4.026410 5.096036 7.065013 7.260716 6.327689 6.545974 2.520770 3.752795 0.000000 4.779184 2.189754 2.825152 3.488931 2.773963 1.096996 2.772685 4.672652 4.201018 4.970651 4.204907 3.955857 5.881963 2.739594 5.105972 6.332352 5.335069 6.160610 6.437675 6.959671 5.323548 6.082184 3.175010 3.848082 1.758782 0.000000 6.374843 2.189127 3.500656 2.767526 2.820762 1.096228 4.096300 3.946897 4.159344 4.591024 5.553858 2.957260 4.914036 2.903297 5.323126 5.989272 4.173618 5.010805 6.562670 6.842096 6.892853 7.655119 3.747294 4.339248 1.771713 1.772634 0.000000 2.762532 2.798068 2.177862 4.179458 2.634830 3.409252 1.107800 4.741366 3.222424 4.264645 2.184343 5.241582 6.122026 2.997347 3.461752 5.238436 6.512010 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AuxInfo=1/0/N:14,6,21,22,19,20,18,17,7,15,16,13,12,3,11,5,9,10,8,4,2,1/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s8s9;s1s7;s4;s8;s5;s9;s10;s12;s13s17;s15;s16s19;s1;s1;s3;s3;s6;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.170741 0.000000 3.878800 1.582968 0.000000 6.381200 1.550079 2.509103 0.000000 5.497224 1.541887 2.551529 2.495021 0.000000 5.473335 1.545851 2.546242 2.568363 2.561809 0.000000 2.531124 2.643051 1.544211 3.937461 3.133752 3.097001 0.000000 6.961826 2.577236 3.241308 1.432152 2.865164 3.877270 4.657774 0.000000 5.893377 2.553093 3.082887 2.909971 1.491080 3.911145 3.787465 2.510481 0.000000 6.598275 2.933210 3.371070 2.523475 2.516014 4.414422 4.483120 1.486912 1.431060 0.000000 1.483741 3.988448 2.544546 5.041736 4.465753 4.551167 1.543245 5.561250 4.764459 5.284417 0.000000 7.196288 2.588430 3.419564 1.414542 3.761013 2.925467 4.826597 2.450522 4.313766 3.811547 5.881321 0.000000 8.192537 3.878009 4.474631 2.459040 4.248220 5.010209 5.959728 1.420606 3.794144 2.534160 6.746842 2.804521 0.000000 5.923697 2.568668 3.612234 3.635493 1.362281 2.908838 3.758014 4.094952 2.485402 3.697624 5.169348 4.722524 5.408223 0.000000 6.036070 3.805660 4.068316 4.322364 2.540844 5.057972 4.366753 3.810835 1.417911 2.460360 5.120028 5.729852 4.971419 3.025620 0.000000 7.324450 4.312783 4.493029 3.819155 3.813148 5.819319 5.508113 2.548613 2.454248 1.420145 6.033895 4.986644 3.011418 4.890102 2.812432 0.000000 8.386224 3.893850 4.606626 2.467366 4.902166 4.328190 6.090767 2.844464 5.168537 4.331320 7.007459 1.412780 2.436725 5.903005 6.556900 5.237034 0.000000 8.834805 4.400595 5.041914 2.851518 5.098787 5.202611 6.576959 2.467693 4.959273 3.831849 7.390157 2.442141 1.408892 6.192109 6.237503 4.413226 1.412141 0.000000 6.843012 4.951007 5.047562 5.185242 3.836184 6.321216 5.428533 4.336636 2.462912 2.850573 5.909915 6.565187 5.226791 4.408598 1.410128 2.444913 7.179847 6.603337 0.000000 7.443657 5.152327 5.220661 4.979239 4.331361 6.639407 5.922925 3.839884 2.840483 2.465343 6.323328 6.249498 4.407709 5.181208 2.440853 1.409563 6.609368 5.814062 1.415165 0.000000 1.476919 5.576330 4.522213 6.903224 5.496909 5.933764 3.082557 7.362549 5.809671 6.742552 2.471195 7.895642 8.678553 5.680564 5.635097 7.393810 9.128103 9.479383 6.424152 7.261532 0.000000 1.477416 6.403948 4.969679 7.463710 6.823838 6.757805 3.829457 7.965862 7.074433 7.621625 2.451445 8.199582 9.088973 7.350061 7.173863 8.194128 9.286213 9.694513 7.801275 8.285828 2.442219 0.000000 4.169467 2.183559 1.108719 2.682843 3.489194 2.764848 2.185403 3.577975 4.043226 4.060990 2.845847 3.149394 4.581540 4.534739 5.113124 5.139318 4.258232 4.869864 6.012730 6.018836 5.099474 5.064276 0.000000 4.133367 2.201986 1.107399 2.684832 2.771912 3.499475 2.174332 2.899879 2.718262 2.759123 2.694815 3.762154 4.074284 3.997517 3.591477 3.646884 4.725219 4.854473 4.325864 4.343560 4.688932 5.069930 1.775751 0.000000 5.512325 2.196670 2.725419 2.873073 3.519141 1.104353 3.328621 4.282190 4.738143 5.033890 4.586101 2.796031 5.253757 3.999486 5.934973 6.399359 4.146880 5.211918 7.129268 7.324927 6.219159 6.658745 2.486895 3.739772 0.000000 4.948207 2.195713 2.840563 3.527013 2.787950 1.102681 2.799849 4.724830 4.216401 4.998786 4.286254 4.017689 5.960218 2.757545 5.133197 6.368505 5.424919 6.260318 6.476878 7.003803 5.267286 6.311470 3.214225 3.847552 1.770113 0.000000 6.533596 2.206838 3.526419 2.808435 2.881325 1.104810 4.149210 4.062109 4.241378 4.701600 5.631220 2.952986 5.057493 2.963843 5.411283 6.119235 4.236038 5.141513 6.675827 6.974267 6.899198 7.844930 3.745396 4.367401 1.791652 1.788391 0.000000 2.854410 2.810495 2.173691 4.218879 2.716313 3.345540 1.106722 4.783397 3.331485 4.324744 2.190654 5.294248 6.169433 3.091234 3.647043 5.311216 6.571152 6.945098 4.793218 5.516081 2.837275 4.260769 3.089521 2.581473 3.882784 2.884497 4.254409 0.000000 2.695613 2.977552 2.199478 4.341276 3.645447 2.845930 1.106126 5.307185 4.593591 5.324091 2.157934 4.998191 6.582180 4.022869 5.243488 6.458522 6.335833 7.027343 6.403250 6.934761 3.348560 4.002851 2.498541 3.097455 2.909404 2.318524 3.899047 1.781673 0.000000 2.099200 4.254131 2.716705 5.092138 5.043708 4.733766 2.168356 5.684582 5.366260 5.651017 1.108364 5.711315 6.729112 5.871170 5.905102 6.400131 6.746619 7.204238 6.641981 6.862965 3.398461 2.564416 2.566631 2.902951 4.514982 4.625161 5.832696 3.092092 2.531913 0.000000 2.165134 4.235736 2.803225 5.119350 4.494160 5.115641 2.185204 5.344313 4.429831 4.852544 1.123745 6.104223 6.482262 5.316309 4.609078 5.372307 7.114434 7.281315 5.177809 5.529681 2.742900 2.822054 3.258314 2.490866 5.266292 4.963940 6.145194 2.515470 3.086911 1.790448 0.000000 7.097550 2.794952 3.585494 2.175644 4.124299 2.541015 4.795627 3.445201 4.964634 4.695466 5.902610 1.093569 3.897938 4.897981 6.359096 5.949432 2.162060 3.424992 7.328507 7.150141 7.866474 8.114188 3.160983 4.197423 2.107426 3.601540 2.541624 5.347954 4.721415 5.672378 6.318839 0.000000 8.818769 4.755932 5.265080 3.452442 4.884082 5.987078 6.692238 2.180950 4.130813 2.752856 7.375742 3.899110 1.095083 6.015448 5.087305 2.692930 3.423417 2.162453 5.051771 4.016983 9.220829 9.664036 5.457683 4.693635 6.296593 6.884343 6.029836 6.814607 7.413999 7.407521 6.964821 4.992360 0.000000 6.026837 2.841499 3.925697 4.016033 2.157662 2.562746 3.915149 4.765566 3.497876 4.614994 5.409786 4.862181 6.042622 1.092956 4.096856 5.885778 6.126382 6.634210 5.490686 6.253939 5.842559 7.487626 4.703449 4.556073 3.631131 2.177996 2.483290 3.359795 3.870933 6.052866 5.765460 4.796992 6.763193 0.000000 6.508469 3.565938 4.509675 4.490784 2.144916 4.001887 4.556697 4.685648 2.720340 4.019025 5.848496 5.639414 5.939826 1.096005 2.783513 4.997291 6.721593 6.850432 4.076848 5.028043 6.041608 7.922213 5.500145 4.724300 5.094947 3.798171 3.974569 3.720255 4.906389 6.652887 5.862436 5.904069 6.390228 1.858628 0.000000 5.796318 4.131380 4.383266 4.950116 2.750581 5.152073 4.325028 4.680835 2.172068 3.448922 5.115746 6.336575 5.924513 2.777220 1.095637 3.907603 7.300911 7.124454 2.174060 3.434322 5.171673 7.008572 5.483770 4.101495 6.092821 4.998073 5.510246 3.401970 5.095865 6.031321 4.713575 6.825960 6.120288 3.758764 2.323103 0.000000 8.024469 4.954429 5.083756 4.167586 4.694815 6.440514 6.238596 2.780638 3.449691 2.182246 6.668470 5.117333 2.714332 5.835597 3.906911 1.094839 5.080845 4.042942 3.430487 2.163320 8.223944 8.786349 5.545624 4.202859 6.896289 7.103420 6.714702 6.182225 7.173884 6.885779 5.991105 6.153622 2.092881 6.783760 6.006807 5.001807 0.000000 9.109910 4.765128 5.442589 3.454464 5.863747 4.938665 6.876021 3.940137 6.234029 5.426957 7.769820 2.177777 3.433730 6.785124 7.631893 6.311407 1.095720 2.181748 8.275087 7.692497 9.938079 9.963010 4.946191 5.655528 4.581750 6.031490 4.767072 7.432383 6.998864 7.407851 7.962066 2.484741 4.331873 6.888351 7.638927 8.346208 6.094942 0.000000 9.838919 5.496094 6.093292 3.946996 6.154866 6.265986 7.634430 3.456665 5.921965 4.708255 8.380182 3.438972 2.175364 7.229118 7.137091 5.063385 2.182127 1.095543 7.367546 6.444344 10.509511 10.636320 5.869115 5.848613 6.227967 7.334791 6.153873 8.016629 8.092597 8.142541 8.228279 4.332561 2.487538 7.680901 7.838915 8.068419 4.499235 2.521311 0.000000 7.230533 5.908995 5.929801 6.251459 4.716449 7.218600 6.108106 5.432120 3.453225 3.946085 6.467695 7.641495 6.300014 5.095323 2.177382 3.439581 8.275088 7.685004 1.095550 2.183490 6.622417 8.129428 6.925307 5.219631 8.055493 7.262228 7.583015 5.372730 7.077831 7.280210 5.681940 8.376887 6.063663 6.152559 4.596123 2.505837 4.335602 9.370210 8.424686 0.000000 8.219367 6.208439 6.191326 5.946593 5.426773 7.711026 6.877783 4.720593 3.935999 3.453897 7.129974 7.155606 5.064551 6.257588 3.436084 2.174259 7.381482 6.451589 2.182333 1.095598 8.016019 8.942272 6.935290 5.246106 8.362855 8.086691 8.047728 6.491187 7.919736 7.636622 6.244353 8.098672 4.479784 7.336144 6.045275 4.342887 2.486039 8.441324 6.948923 2.519016 0.000000 2.175960 5.858700 4.777962 7.072151 5.614232 6.467743 3.536087 7.314600 5.636544 6.517813 2.792664 8.175620 8.592007 5.890662 5.256270 6.968526 9.327418 9.514139 5.834664 6.671705 1.121303 2.801749 5.444877 4.685805 6.828123 5.908529 7.414753 3.173173 4.080599 3.754480 2.590757 8.290498 9.011675 6.242070 6.120741 4.837692 7.792443 10.205430 10.509394 5.916442 7.323707 0.000000 2.118158 6.566898 5.545443 7.935380 6.485353 6.776481 4.056593 8.446226 6.858810 7.833059 3.418043 8.881539 9.768670 6.539376 6.624737 8.479803 10.139990 10.542879 7.401648 8.294973 1.104842 2.644316 6.056307 5.771793 7.022129 6.013578 7.720962 3.827889 4.123385 4.207719 3.759016 8.778908 10.323148 6.599593 6.855636 6.069904 9.317903 10.915870 11.577980 7.512533 9.022114 1.801399 0.000000 2.128991 4.994256 4.208724 6.421420 4.762882 5.254463 2.749051 6.940051 5.231020 6.314898 2.740671 7.446936 8.314978 4.757710 5.070014 7.087040 8.737141 9.122935 6.026466 6.971135 1.102811 3.398576 4.920276 4.504601 5.679925 4.498232 6.137239 2.207571 2.934780 3.758803 3.099426 7.395684 8.890263 4.860589 5.090014 4.488364 7.992817 9.560636 10.183973 6.258304 7.811809 1.799838 1.783306 0.000000 2.122526 7.258773 5.901849 8.408932 7.615140 7.476698 4.630974 8.963508 7.939279 8.588861 3.405833 9.134278 10.125050 7.996844 7.956786 9.180196 10.268100 10.726075 8.613635 9.200163 2.670266 1.105167 6.017016 6.079285 7.385892 6.909741 8.541385 4.951218 4.644002 3.579929 3.828512 8.979699 10.713710 8.051756 8.523298 7.672307 9.816190 10.923969 11.684762 8.860245 9.854095 3.139611 2.391758 3.649914 0.000000 2.182624 6.757359 5.277459 7.708909 7.064052 7.331877 4.290060 8.016538 7.078850 7.541915 2.800336 8.535460 9.085402 7.680233 7.046184 7.925070 9.536559 9.789446 7.479875 7.904289 2.789933 1.121054 5.443893 5.138914 7.299684 6.967336 8.414255 4.623583 4.706150 2.968293 2.712253 8.584525 9.547064 7.964181 8.166183 6.948408 8.475783 10.271216 10.689242 7.730156 8.448457 2.686310 3.077293 3.822542 1.799025 0.000000 2.122136 6.460098 4.973297 7.393046 7.113115 6.741715 4.037561 7.970895 7.420892 7.817379 2.677968 7.962034 8.999655 7.745011 7.702875 8.431516 8.984217 9.465072 8.344633 8.685956 3.396737 1.104872 4.822666 5.129668 6.466563 6.403125 7.842856 4.709173 4.102882 2.309292 3.180445 7.817211 9.626211 7.833261 8.428471 7.647330 8.923072 9.570531 10.366897 8.778619 9.349547 3.817848 3.643390 4.228273 1.787744 1.799846 0.000000 0.3651719 0.1922314 0.1574414 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= 266 266 266 266 266 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14851 LenP2D= 46814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.55D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 265 267 267 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.363043788043 -868.507793177829 -0.144749389786 -868.740881959059 -0.233088781230 -868.735068114296 0.005813844763 -868.748232360935 -0.013164246639 -868.749131461159 -0.000899100224 -868.749154226826 -0.000022765667 -868.749162878818 -0.000008651992 -868.749261628317 -0.000098749499 -868.749262199974 -0.000000571657 -868.749262053598 0.000000146377 -868.749262363725 -0.000000310127 -868.749262381662 -0.000000017937 -868.749262382517 -0.000000000855 -868.749262382692 -0.000000000175 -868.749262382749 -0.000000000057 -868.749262383 16 8.648715679718e+02 -5.541365260208e+03 2.045236128615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33859294e-01 -1.79422505e-01 3.88603363e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001864338 -0.009007166 0.017918780 -0.003549533 0.004205165 -0.004936075 0.002025153 -0.003661673 0.004085861 0.003524964 -0.000850343 -0.005125215 -0.008160589 0.002700520 0.020031318 0.003304449 0.001185102 -0.001708890 0.000963585 0.000313744 0.001632260 0.002031792 -0.007716754 -0.000974509 0.004099991 0.005192037 -0.005665195 -0.000712976 0.008040901 0.001711542 0.006734611 0.009133575 -0.013319255 0.003321619 0.006896392 -0.002118574 -0.004872086 -0.002860128 0.004288039 0.007954979 -0.001862824 -0.021399086 0.003701584 -0.003751011 -0.003718343 -0.005757602 -0.001752018 0.004312414 -0.002261178 0.010436413 0.001639782 -0.009562036 -0.001625425 0.004696595 0.005839161 -0.009505977 -0.003556884 -0.006379435 -0.006074774 0.007115848 -0.000775088 0.012951986 -0.011922581 0.000165578 0.007996968 -0.014596035 -0.000580713 0.001828456 -0.000954707 0.000379953 -0.000264560 -0.000619975 0.001640240 0.003663351 0.002620074 0.003082114 -0.000504617 -0.001669691 -0.004144048 0.000245675 -0.003558585 -0.001653397 0.000205060 0.001911092 0.001765027 -0.000454703 0.004534874 0.001646608 -0.001313954 -0.002456137 0.000235696 -0.005162308 0.002495233 -0.000119337 0.001460128 -0.001025847 -0.002432948 -0.002111504 0.000287112 0.002965495 0.010836010 -0.003059884 -0.002760871 -0.012097574 -0.001041268 0.003474345 0.000364097 -0.002341314 -0.001607698 0.000022288 0.002890268 -0.001963840 0.004731907 0.000427462 -0.004822443 0.000717800 0.001863006 0.002313171 -0.004638051 0.000005361 -0.001336226 -0.003646782 0.003058037 -0.001317948 -0.005981580 0.009879472 0.002595296 -0.000167341 -0.000204585 -0.000111700 -0.001068347 -0.000352440 0.002481020 -0.001167029 -0.000682048 -0.002000811 -0.007594278 0.008167284 -0.001228263 0.001713147 0.001435409 0.021399086 0.005478049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.758141243791 -868.758149605126 -0.000008361335 -868.758149486539 0.000000118588 -868.758149644262 -0.000000157723 -868.758149659341 -0.000000015079 -868.758149660240 -0.000000000898 -868.758149660541 -0.000000000301 -868.758149660572 -0.000000000032 -868.758149661 8 8.640572125993e+02 -5.509652907215e+03 2.029821581345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -13.980946 -9.923926 -9.916372 -9.914083 -9.913970 -9.913901 -9.913196 -9.909259 -9.907014 -9.906546 -9.905252 -9.905089 -9.904009 -9.903430 -9.903267 -9.903005 -9.901872 -9.900538 -9.890588 -9.888882 -9.882889 -9.881292 -0.826313 -0.802755 -0.769905 -0.750922 -0.705829 -0.701331 -0.685233 -0.665298 -0.654737 -0.637222 -0.628098 -0.614909 -0.587923 -0.565239 -0.550423 -0.532315 -0.522199 -0.519526 -0.504596 -0.474398 -0.464281 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22.667853 22.683337 22.701112 22.707944 22.714766 22.737925 22.750354 22.763901 22.796040 22.810436 31.541409 22.050098 15.958148 15.952784 15.952812 15.953072 15.953751 15.953720 15.958590 15.955313 15.955722 15.954019 15.954262 15.955176 15.955092 15.957740 15.954537 15.957717 15.953795 15.957042 15.954457 15.955681 15.956729 1.744327 1.434015 1.487933 1.433235 1.526518 1.538636 1.489657 1.576517 1.652881 1.595314 1.416531 1.401320 1.430051 1.504520 1.479519 1.523423 1.400136 1.451954 1.332393 1.072779 1.337816 1.158624 1.166492 1.339544 0.991422 1.196006 1.187867 1.106930 1.109337 1.312326 1.241673 1.246021 1.267403 1.208667 1.126873 1.107597 1.092498 1.125010 1.212080 1.152128 1.275738 1.264002 1.179890 1.101679 1.233775 1.334765 1.376835 1.309427 1.331889 1.325711 1.317773 1.166922 1.220160 1.200078 1.194619 1.254405 1.652710 1.397974 1.343793 1.459568 1.480113 1.493031 1.135316 1.266059 1.397181 1.205991 1.260859 1.359874 1.112079 1.280375 1.205258 1.080990 1.205289 1.209694 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2.850176 2.926857 2.929951 2.748391 2.843296 2.824402 2.874756 2.956068 2.640435 2.763428 2.908209 2.653253 2.687154 2.884998 2.643188 2.615107 2.692700 2.622869 2.658671 2.658021 2.684840 2.681294 2.641841 2.639734 2.994982 2.754844 2.674009 2.703530 2.765460 2.993926 3.011929 2.884124 2.912943 2.818108 2.926968 2.982848 3.124607 3.302559 2.989600 3.273490 3.252729 57.408143 57.405947 57.404714 57.395538 57.403882 57.406086 57.402575 57.397815 57.405624 57.399041 57.403511 57.400330 57.402165 57.387339 57.409490 57.399219 57.392299 57.398213 57.405304 57.389359 57.379771 80.072089 8.640572125992D+02 PT4358.300S 2017-11-22T03:13:28.000+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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.085677 -0.020409 -0.452913 0.418738 0.515326 -0.850006 -0.385067 0.120511 0.094393 0.165371 -0.387061 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0.91430 0.91894 0.93333 0.94090 0.94830 0.96015 0.96388 0.96834 0.97954 0.98552 0.98895 1.00382 1.02214 1.03292 1.03593 1.04918 1.06290 1.08298 1.08780 1.12180 1.12514 1.13177 1.14025 1.14210 1.15655 1.16727 1.17399 1.18046 1.20598 1.21683 1.22484 1.23113 1.24065 1.25734 1.27742 1.28150 1.29905 1.33129 1.34084 1.35751 1.37927 1.44121 1.47280 1.48014 1.50800 1.56557 22.30438 22.45677 22.51346 22.53374 22.57596 22.58327 22.59330 22.60087 22.60386 22.62322 22.64514 22.66785 22.68334 22.70111 22.70794 22.71477 22.73792 22.75035 22.76390 22.79604 22.81044 31.54141 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 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15941 0.83092 0.83332 0.73353 0.90360 1.10164 1.00021 0.08104 0.26309 0.17072 1.17434 0.81375 0.71451 0.65477 0.85385 0.86367 0.86311 -0.01214 0.03032 0.07079 1.17433 0.81407 0.72060 0.66749 0.84944 0.92690 0.86644 0.05170 0.22508 0.13723 1.17441 0.81370 0.75169 0.42800 0.86289 0.91526 0.79397 -0.13447 -0.14045 0.15070 1.17444 0.81381 0.75541 0.38750 0.76357 0.88380 0.91984 0.18603 -0.22522 -0.14618 1.17422 0.81425 0.72048 0.75218 0.92633 0.88939 0.90108 0.25637 0.19816 0.21517 1.17426 0.81414 0.72195 0.63385 0.85991 0.92575 0.88199 0.06686 0.19996 0.12311 1.17433 0.81370 0.74832 0.48622 0.88827 0.90206 0.81931 -0.07296 -0.03775 0.14493 1.17434 0.81368 0.74920 0.49874 0.83898 0.91017 0.85503 0.03943 -0.05130 0.06994 1.17434 0.81370 0.74843 0.49685 0.84596 0.90269 0.85724 0.08610 -0.04794 -0.03823 1.17437 0.81416 0.73068 0.63404 0.79152 0.93346 0.89124 0.01685 0.24710 0.13290 1.17436 0.81396 0.75019 0.56100 0.88445 0.92809 0.81163 0.11713 0.15672 0.19802 1.17436 0.81397 0.74981 0.56380 0.88487 0.93180 0.80118 0.12488 0.12757 0.22991 1.17437 0.81410 0.74452 0.68381 0.77280 0.93601 0.92113 0.29706 0.29070 0.15444 1.17438 0.81396 0.75167 0.55758 0.85189 0.90448 0.85858 0.22553 0.03736 0.21539 1.17436 0.81398 0.74993 0.55349 0.84261 0.90936 0.86738 0.22477 0.06799 0.19637 1.17440 0.81410 0.75275 0.54544 0.87941 0.92921 0.79726 0.08622 0.11943 0.17300 1.17440 0.81411 0.75240 0.54297 0.89526 0.91001 0.80441 0.16574 -0.01266 0.21209 1.17441 0.81413 0.75346 0.53978 0.83339 0.92569 0.84725 0.14423 0.13916 0.08717 1.17441 0.81412 0.75309 0.53910 0.82847 0.91887 0.85861 0.12849 0.09910 0.14071 1.17430 0.81434 0.73353 0.69144 0.93631 0.83673 0.90195 0.21780 0.13759 0.18216 1.17431 0.81431 0.73464 0.68107 0.89168 0.93523 0.84352 0.18317 0.21990 0.13929 0.51412 0.26924 0.51436 0.25578 0.51317 0.26985 0.51288 0.25199 0.51008 0.25602 0.51490 0.26293 0.51327 0.26395 0.51636 0.27425 0.51028 0.30973 0.51889 0.23675 0.51833 0.25445 0.51530 0.24715 0.51349 0.25902 0.51631 0.23745 0.51801 0.25418 0.51635 0.25837 0.51632 0.25623 0.51602 0.25644 0.51623 0.25617 0.50809 0.30758 0.51344 0.26936 0.51542 0.25051 0.51340 0.26691 0.50877 0.30613 0.51394 0.26126 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.077475 -0.026979 -0.433275 0.384300 0.487007 -0.847621 -0.401778 0.133566 0.101805 0.160854 -0.366333 -0.395557 -0.402156 -0.788959 -0.390832 -0.400246 -0.271213 -0.258725 -0.258670 -0.254958 -0.626147 -0.617131 0.216644 0.229860 0.216972 0.235121 0.233899 0.222177 0.222775 0.209384 0.179989 0.244351 0.227215 0.237548 0.227497 0.246235 0.227809 0.225278 0.227446 0.227536 0.227602 0.184325 0.217200 0.234066 0.219689 0.185099 0.224801 0.00000 9.22724245e-02 -1.74341620e-01 2.82184297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2345 -0.4431 0.7172 0.8751 -130.3313 -122.9517 -130.3267 -5.3867 -4.8135 -1.5158 -2.4614 4.9182 -2.4568 -5.3867 -4.8135 -1.5158 -69.0232 -23.4705 -9.6862 -36.2946 -14.0841 43.9012 -13.0848 -9.5052 4.9544 14.3060 -6003.3357 -2609.4058 -1305.7909 -107.3861 -112.7538 -28.5940 -12.7383 -74.6082 15.8063 -1524.4325 -1228.1159 -682.3896 40.1431 -57.3912 46.5541 0 -868.7581497 7.255E-9 1.288E-5 -1.8299944,3.6565655,-1.8265711,-4.0048938,-3.5786907,-1.1269957 C01 [X(C21H25N1)] 0.0922724 -0.1743416 0.2821843 @ -0.000004562 0.000009822 0.000030836 0.000009883 0.000021389 0.000018815 -0.000017336 -0.000001394 0.000007637 0.000004519 -0.000034938 0.000001879 -0.000015391 0.000002645 0.000023863 -0.000004716 0.000017946 -0.000018802 -0.000001061 0.000003477 -0.000039494 -0.000001731 -0.000008775 0.000004333 0.000011128 -0.000018892 -0.000006517 0.000009093 0.000018787 -0.000001456 -0.000015965 0.000019523 -0.000012261 -0.000001088 0.000001324 0.000006832 -0.000003047 0.000008712 0.000010862 -0.000000272 -0.000011148 -0.000027952 0.000003243 -0.000007052 0.000004413 -0.000002430 -0.000002999 0.000004085 -0.000002753 0.000007866 -0.000008811 -0.000003855 -0.000017582 0.000018955 0.000001277 -0.000008667 -0.000002162 0.000005732 -0.000003903 0.000004307 0.000018855 0.000016333 -0.000061637 -0.000001905 0.000056330 -0.000019987 -0.000004894 0.000011401 0.000001801 0.000003177 0.000005147 -0.000003875 -0.000000110 0.000010616 0.000009446 0.000005708 -0.000002093 0.000011029 -0.000012217 -0.000007039 0.000010161 0.000001853 0.000000162 -0.000008674 -0.000002225 0.000001635 0.000016120 0.000005125 0.000006146 -0.000008261 0.000009767 -0.000007949 -0.000002351 -0.000002623 0.000001192 -0.000004653 0.000000693 -0.000012643 0.000003318 -0.000000410 0.000005537 -0.000001254 -0.000003142 -0.000025126 0.000006370 0.000003160 0.000006614 -0.000005952 0.000005247 -0.000002764 0.000009561 0.000001220 0.000002731 0.000009367 -0.000005404 -0.000006758 0.000005290 0.000009230 -0.000004651 0.000003250 0.000004391 -0.000006504 0.000007698 -0.000005432 -0.000020006 0.000017760 -0.000006292 0.000003983 -0.000005629 0.000002562 -0.000005273 0.000001440 -0.000002434 0.000000951 -0.000009896 0.000001928 -0.000022434 0.000004796 0.000003505 -0.000001680 -0.000004604 266.23139999999984 AuxInfo=1/0/N:14,6,21,22,19,20,18,17,7,15,16,13,12,3,11,5,9,10,8,4,2,1/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s8s9;s1s7;s4;s8;s5;s9;s10;s12;s13s17;s15;s16s19;s1;s1;s3;s3;s6;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000216680 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:14,6,21,22,19,20,18,17,7,15,16,13,12,3,11,5,9,10,8,4,2,1/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s8s9;s1s7;s4;s8;s5;s9;s10;s12;s13s17;s15;s16s19;s1;s1;s3;s3;s6;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20560.inp" -scrdir="/scratch/" chk=000216680-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 000216680 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000208 0.000040 0.116834 0.025259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.316489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.0159610409 270 628 270 79 79 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 47 47 47 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 0 266.23139999999984 AuxInfo=1/0/N:14,6,21,22,19,20,18,17,7,15,16,13,12,3,11,5,9,10,8,4,2,1/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s8s9;s1s7;s4;s8;s5;s9;s10;s12;s13s17;s15;s16s19;s1;s1;s3;s3;s6;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.170740 0.000000 3.878800 1.582967 0.000000 6.381199 1.550079 2.509103 0.000000 5.497223 1.541887 2.551529 2.495020 0.000000 5.473336 1.545851 2.546242 2.568363 2.561809 0.000000 2.531124 2.643051 1.544211 3.937461 3.133752 3.097001 0.000000 6.961826 2.577236 3.241308 1.432152 2.865163 3.877269 4.657774 0.000000 5.893377 2.553093 3.082887 2.909971 1.491079 3.911145 3.787465 2.510480 0.000000 6.598274 2.933209 3.371070 2.523474 2.516014 4.414421 4.483120 1.486912 1.431060 0.000000 1.483741 3.988448 2.544547 5.041736 4.465753 4.551168 1.543246 5.561250 4.764460 5.284417 0.000000 7.196287 2.588430 3.419563 1.414543 3.761013 2.925467 4.826597 2.450523 4.313766 3.811547 5.881321 0.000000 8.192537 3.878010 4.474631 2.459041 4.248220 5.010209 5.959728 1.420607 3.794144 2.534160 6.746843 2.804522 0.000000 5.923696 2.568667 3.612233 3.635492 1.362280 2.908837 3.758014 4.094951 2.485402 3.697624 5.169348 4.722524 5.408222 0.000000 6.036069 3.805660 4.068317 4.322364 2.540844 5.057972 4.366753 3.810835 1.417912 2.460360 5.120028 5.729852 4.971419 3.025621 0.000000 7.324449 4.312782 4.493029 3.819155 3.813147 5.819318 5.508113 2.548613 2.454248 1.420145 6.033895 4.986644 3.011418 4.890102 2.812432 0.000000 8.386224 3.893850 4.606625 2.467366 4.902166 4.328189 6.090766 2.844465 5.168536 4.331320 7.007459 1.412779 2.436725 5.903004 6.556900 5.237034 0.000000 8.834805 4.400595 5.041914 2.851519 5.098787 5.202610 6.576959 2.467693 4.959272 3.831849 7.390157 2.442141 1.408893 6.192109 6.237504 4.413226 1.412141 0.000000 6.843012 4.951007 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6.945098 4.793219 5.516081 2.837275 4.260769 3.089522 2.581474 3.882785 2.884497 4.254409 0.000000 2.695613 2.977552 2.199477 4.341275 3.645447 2.845930 1.106125 5.307185 4.593591 5.324091 2.157934 4.998191 6.582180 4.022869 5.243488 6.458521 6.335832 7.027343 6.403250 6.934762 3.348560 4.002852 2.498540 3.097455 2.909404 2.318524 3.899047 1.781674 0.000000 2.099200 4.254131 2.716706 5.092138 5.043708 4.733767 2.168356 5.684582 5.366260 5.651017 1.108364 5.711315 6.729112 5.871170 5.905102 6.400131 6.746619 7.204238 6.641981 6.862965 3.398460 2.564416 2.566632 2.902951 4.514983 4.625161 5.832696 3.092092 2.531912 0.000000 2.165134 4.235735 2.803225 5.119350 4.494160 5.115641 2.185204 5.344312 4.429832 4.852544 1.123745 6.104222 6.482262 5.316309 4.609078 5.372307 7.114434 7.281315 5.177810 5.529681 2.742901 2.822054 3.258314 2.490866 5.266292 4.963939 6.145194 2.515471 3.086911 1.790448 0.000000 7.097551 2.794953 3.585494 2.175645 4.124300 2.541016 4.795627 3.445201 4.964634 4.695466 5.902611 1.093569 3.897938 4.897981 6.359097 5.949432 2.162059 3.424992 7.328508 7.150142 7.866474 8.114189 3.160983 4.197423 2.107426 3.601540 2.541624 5.347955 4.721415 5.672379 6.318839 0.000000 8.818769 4.755932 5.265080 3.452442 4.884082 5.987078 6.692238 2.180950 4.130812 2.752856 7.375743 3.899110 1.095083 6.015448 5.087305 2.692930 3.423417 2.162453 5.051771 4.016983 9.220829 9.664037 5.457684 4.693635 6.296593 6.884343 6.029835 6.814607 7.413999 7.407521 6.964820 4.992359 0.000000 6.026836 2.841499 3.925696 4.016032 2.157662 2.562745 3.915148 4.765565 3.497876 4.614994 5.409786 4.862181 6.042622 1.092957 4.096856 5.885778 6.126381 6.634209 5.490686 6.253939 5.842559 7.487626 4.703448 4.556073 3.631130 2.177995 2.483290 3.359795 3.870933 6.052865 5.765460 4.796992 6.763192 0.000000 6.508469 3.565938 4.509675 4.490784 2.144916 4.001887 4.556697 4.685647 2.720340 4.019025 5.848496 5.639414 5.939826 1.096005 2.783513 4.997291 6.721592 6.850432 4.076848 5.028043 6.041608 7.922213 5.500145 4.724300 5.094947 3.798171 3.974569 3.720255 4.906389 6.652887 5.862436 5.904070 6.390228 1.858628 0.000000 5.796317 4.131379 4.383266 4.950116 2.750581 5.152073 4.325028 4.680834 2.172068 3.448922 5.115745 6.336575 5.924513 2.777219 1.095638 3.907604 7.300911 7.124455 2.174060 3.434322 5.171673 7.008572 5.483770 4.101494 6.092821 4.998072 5.510245 3.401969 5.095864 6.031321 4.713575 6.825960 6.120288 3.758764 2.323102 0.000000 8.024470 4.954430 5.083757 4.167586 4.694815 6.440514 6.238596 2.780638 3.449691 2.182246 6.668471 5.117334 2.714332 5.835596 3.906911 1.094839 5.080845 4.042942 3.430487 2.163321 8.223945 8.786350 5.545625 4.202859 6.896289 7.103420 6.714702 6.182226 7.173884 6.885780 5.991105 6.153622 2.092882 6.783761 6.006807 5.001807 0.000000 9.109910 4.765129 5.442589 3.454465 5.863747 4.938665 6.876021 3.940138 6.234029 5.426957 7.769820 2.177778 3.433730 6.785123 7.631893 6.311407 1.095719 2.181747 8.275087 7.692497 9.938079 9.963010 4.946191 5.655528 4.581750 6.031491 4.767072 7.432384 6.998864 7.407852 7.962066 2.484740 4.331872 6.888350 7.638928 8.346207 6.094942 0.000000 9.838919 5.496094 6.093292 3.946997 6.154866 6.265985 7.634430 3.456666 5.921964 4.708254 8.380182 3.438972 2.175364 7.229117 7.137091 5.063385 2.182128 1.095543 7.367546 6.444344 10.509511 10.636320 5.869115 5.848613 6.227967 7.334791 6.153873 8.016629 8.092597 8.142541 8.228279 4.332561 2.487537 7.680900 7.838915 8.068419 4.499235 2.521311 0.000000 7.230533 5.908994 5.929802 6.251459 4.716448 7.218600 6.108106 5.432119 3.453224 3.946085 6.467695 7.641495 6.300014 5.095323 2.177382 3.439581 8.275088 7.685004 1.095549 2.183490 6.622418 8.129428 6.925307 5.219631 8.055493 7.262228 7.583015 5.372730 7.077830 7.280210 5.681941 8.376887 6.063662 6.152559 4.596122 2.505838 4.335602 9.370210 8.424685 0.000000 8.219367 6.208439 6.191327 5.946593 5.426772 7.711025 6.877783 4.720593 3.935999 3.453898 7.129974 7.155607 5.064551 6.257588 3.436084 2.174259 7.381482 6.451589 2.182333 1.095598 8.016019 8.942273 6.935290 5.246106 8.362855 8.086691 8.047728 6.491187 7.919736 7.636622 6.244353 8.098672 4.479784 7.336144 6.045275 4.342888 2.486039 8.441324 6.948923 2.519016 0.000000 2.175960 5.858700 4.777963 7.072151 5.614232 6.467744 3.536088 7.314600 5.636544 6.517813 2.792664 8.175619 8.592007 5.890662 5.256270 6.968527 9.327418 9.514139 5.834665 6.671705 1.121303 2.801749 5.444877 4.685805 6.828124 5.908529 7.414753 3.173173 4.080599 3.754479 2.590758 8.290498 9.011675 6.242070 6.120740 4.837692 7.792443 10.205430 10.509394 5.916443 7.323707 0.000000 2.118158 6.566898 5.545444 7.935379 6.485353 6.776481 4.056593 8.446226 6.858810 7.833059 3.418043 8.881538 9.768670 6.539376 6.624737 8.479803 10.139989 10.542879 7.401648 8.294973 1.104842 2.644317 6.056306 5.771793 7.022129 6.013577 7.720962 3.827889 4.123385 4.207719 3.759017 8.778908 10.323148 6.599592 6.855635 6.069903 9.317903 10.915871 11.577980 7.512533 9.022114 1.801399 0.000000 2.128991 4.994256 4.208724 6.421420 4.762882 5.254464 2.749051 6.940051 5.231020 6.314898 2.740671 7.446936 8.314978 4.757710 5.070014 7.087040 8.737141 9.122935 6.026467 6.971136 1.102811 3.398576 4.920276 4.504601 5.679925 4.498232 6.137240 2.207571 2.934780 3.758803 3.099426 7.395685 8.890263 4.860589 5.090014 4.488363 7.992818 9.560636 10.183973 6.258304 7.811809 1.799838 1.783306 0.000000 2.122525 7.258772 5.901849 8.408932 7.615139 7.476698 4.630974 8.963508 7.939279 8.588860 3.405832 9.134277 10.125050 7.996844 7.956786 9.180196 10.268099 10.726075 8.613635 9.200163 2.670265 1.105166 6.017016 6.079285 7.385892 6.909740 8.541385 4.951218 4.644002 3.579928 3.828512 8.979700 10.713710 8.051756 8.523297 7.672306 9.816190 10.923969 11.684762 8.860245 9.854095 3.139610 2.391758 3.649914 0.000000 2.182624 6.757358 5.277459 7.708909 7.064052 7.331877 4.290060 8.016537 7.078849 7.541914 2.800335 8.535459 9.085402 7.680233 7.046183 7.925070 9.536558 9.789445 7.479876 7.904289 2.789933 1.121054 5.443893 5.138913 7.299684 6.967335 8.414255 4.623583 4.706150 2.968293 2.712253 8.584525 9.547064 7.964181 8.166182 6.948407 8.475783 10.271216 10.689242 7.730156 8.448456 2.686310 3.077294 3.822542 1.799025 0.000000 2.122136 6.460098 4.973297 7.393046 7.113115 6.741716 4.037562 7.970895 7.420893 7.817379 2.677968 7.962034 8.999655 7.745011 7.702875 8.431516 8.984217 9.465072 8.344633 8.685956 3.396736 1.104872 4.822667 5.129668 6.466563 6.403125 7.842856 4.709174 4.102881 2.309292 3.180445 7.817212 9.626212 7.833261 8.428471 7.647330 8.923072 9.570531 10.366897 8.778619 9.349547 3.817847 3.643390 4.228273 1.787744 1.799846 0.000000 C21H25N 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 0 266.23139999999984 AuxInfo=1/0/N:14,6,21,22,19,20,18,17,7,15,16,13,12,3,11,5,9,10,8,4,2,1/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s8s9;s1s7;s4;s8;s5;s9;s10;s12;s13s17;s15;s16s19;s1;s1;s3;s3;s6;s6;s6;s7;s7;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3651718 0.1922314 0.1574414 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= 16653 NPrTT= 83973 LenC2= 14851 LenP2D= 46814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.55D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 266 267 267 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.392739373902 -868.529561443486 -0.136822069584 -868.744842997061 -0.215281553576 -868.738432390666 0.006410606396 -868.756363773618 -0.017931382952 -868.757685181838 -0.001321408221 -868.757711325060 -0.000026143222 -868.757719565433 -0.000008240372 -868.758225609613 -0.000506044180 -868.758226239888 -0.000000630275 -868.758226049343 0.000000190545 -868.758226456381 -0.000000407038 -868.758226483342 -0.000000026962 -868.758226484255 -0.000000000912 -868.758226484637 -0.000000000383 -868.758226484653 -0.000000000016 -868.758226485 16 8.640568434215e+02 -5.509652310879e+03 2.029821279932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214233. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.48D+02 1.08D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 6.90D+01 1.58D+00. 141 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.51D-01 4.21D-02. 141 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.07D-04 6.19D-04. 72 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.50D-08 9.08D-06. 4 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.33D-12 7.91D-08. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.60D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 643 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.635 26.650 268.512 43.895 -7.813 197.329 388.087 56.702 523.305 125.796 -27.738 393.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5743.200S 2017-11-22T03:49:01.000+01:00 -13.98095 -9.92393 -9.91638 -9.91409 -9.91398 -9.91390 -9.91320 -9.90926 -9.90702 -9.90655 -9.90526 -9.90510 -9.90401 -9.90343 -9.90326 -9.90301 -9.90187 -9.90054 -9.89059 -9.88888 -9.88289 -9.88130 -0.82631 -0.80276 -0.76991 -0.75092 -0.70583 -0.70133 -0.68524 -0.66530 -0.65474 -0.63722 -0.62810 -0.61491 -0.58793 -0.56524 -0.55043 -0.53232 -0.52220 -0.51953 -0.50460 -0.47440 -0.46428 -0.43209 -0.42862 -0.41952 -0.41862 -0.41432 -0.39986 -0.39674 -0.39125 -0.38626 -0.38243 -0.37415 -0.37355 -0.36762 -0.35782 -0.33946 -0.33739 -0.33388 -0.33162 -0.32838 -0.31988 -0.31754 -0.31677 -0.31230 -0.31091 -0.30463 -0.29678 -0.28324 -0.27979 -0.27605 -0.27050 -0.25114 -0.24514 -0.21915 -0.20979 -0.19208 -0.15239 -0.07026 -0.05450 -0.03090 -0.00534 0.00446 0.07695 0.07903 0.09019 0.09525 0.09817 0.10367 0.10517 0.11437 0.11731 0.12178 0.12358 0.12834 0.13089 0.13225 0.13797 0.14403 0.14682 0.14942 0.15217 0.15689 0.15935 0.16333 0.17309 0.18029 0.18197 0.18518 0.18783 0.19359 0.19762 0.20145 0.20518 0.21122 0.21563 0.22025 0.22232 0.22812 0.23416 0.23698 0.24517 0.24753 0.25147 0.25399 0.26318 0.26924 0.27511 0.28071 0.28560 0.29039 0.29348 0.30021 0.30546 0.30853 0.31851 0.32523 0.32889 0.33364 0.33437 0.34427 0.34936 0.35353 0.35966 0.36135 0.36772 0.37030 0.37552 0.37919 0.37996 0.38454 0.38840 0.39211 0.39559 0.40312 0.40619 0.41642 0.42187 0.42752 0.42991 0.43367 0.43747 0.44988 0.45708 0.45894 0.47345 0.47457 0.48503 0.48985 0.49375 0.50278 0.50672 0.52132 0.53282 0.54397 0.55418 0.56770 0.57462 0.59133 0.60016 0.60567 0.61362 0.61593 0.62574 0.63672 0.64335 0.65193 0.65943 0.67019 0.68416 0.69645 0.71609 0.73583 0.75367 0.78094 0.81240 0.82391 0.83792 0.84308 0.85419 0.88558 0.91430 0.91893 0.93333 0.94090 0.94829 0.96014 0.96385 0.96834 0.97953 0.98551 0.98895 1.00382 1.02212 1.03292 1.03592 1.04917 1.06290 1.08298 1.08780 1.12179 1.12515 1.13176 1.14025 1.14210 1.15654 1.16727 1.17398 1.18046 1.20598 1.21681 1.22482 1.23113 1.24063 1.25732 1.27743 1.28149 1.29905 1.33128 1.34083 1.35751 1.37926 1.44121 1.47280 1.48013 1.50800 1.56557 22.30437 22.45677 22.51345 22.53374 22.57595 22.58326 22.59330 22.60087 22.60386 22.62322 22.64513 22.66785 22.68333 22.70111 22.70794 22.71476 22.73792 22.75035 22.76390 22.79603 22.81043 31.54141 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.077462 -0.027011 -0.433378 0.384205 0.487174 -0.847588 -0.401803 0.133586 0.101691 0.160688 -0.366314 -0.395538 -0.402058 -0.789028 -0.390823 -0.400272 -0.271188 -0.258732 -0.258649 -0.254927 -0.626196 -0.617101 0.216692 0.229895 0.216991 0.235147 0.233882 0.222204 0.222797 0.209389 0.179987 0.244364 0.227206 0.237548 0.227495 0.246251 0.227832 0.225272 0.227445 0.227536 0.227606 0.184336 0.217208 0.234081 0.219678 0.185088 0.224795 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 N C C C C C C C C C C C C C C C C C C C C C -0.077462 -0.027011 0.013209 0.384205 0.487174 -0.161569 0.043198 0.133586 0.101691 0.160688 0.023063 -0.151174 -0.174852 -0.323985 -0.144572 -0.172441 -0.045916 -0.031286 -0.031113 -0.027321 0.009429 0.012459 0.00000 1.03531345e-01 1.80674764e-01 -2.74207124e-01 2.38634924e+02 2.66500494e+01 2.68512298e+02 4.38949705e+01 -7.81282149e+00 1.97328729e+02 -2.6013 -0.0006 -0.0002 0.0005 7.3247 10.5184 15.5204 24.7136 45.4893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2359 24.6273 45.4688 66.9377 84.5947 106.1558 108.4514 126.1227 129.1656 173.3668 199.5905 220.6387 232.2371 246.5397 277.7440 284.8025 295.3213 319.1312 334.2888 346.5215 374.9792 384.1476 388.7623 406.5631 432.2403 439.9157 452.5228 470.7293 515.6978 538.5855 566.8087 576.7862 592.5955 617.8197 663.2133 673.8895 701.3874 742.1145 748.1159 755.5529 760.9864 776.2855 782.4358 790.8134 816.9922 843.3737 870.7534 876.4696 878.4826 921.3582 933.0565 949.9049 952.6405 984.5100 986.8077 996.6403 1008.5059 1023.0200 1031.6187 1036.9973 1044.7759 1053.9236 1070.7073 1079.9577 1087.5024 1093.1537 1104.8658 1112.5602 1125.9877 1140.1015 1153.4137 1175.1419 1181.7331 1193.9797 1207.8854 1229.0250 1251.6816 1258.4203 1273.1510 1285.5037 1294.1311 1300.3970 1301.8289 1325.0116 1341.5961 1370.5007 1371.7519 1372.8403 1390.2426 1418.4888 1425.8992 1436.4804 1437.6942 1441.7042 1459.1645 1461.3127 1463.0885 1473.8655 1474.5168 1476.5014 1481.7271 1482.6989 1488.6616 1491.4589 1505.6028 1568.2433 1587.4757 1605.7117 1610.5312 1638.1055 2818.2205 2838.0203 2855.2040 2974.9125 2989.2592 2990.2793 3000.5269 3015.1722 3027.6837 3028.5903 3060.3058 3074.2509 3080.1452 3087.7852 3090.9994 3106.3891 3124.8346 3125.9388 3135.0118 3139.1321 3148.9699 3154.7132 3164.3901 3167.5217 3208.7935 2.4942 4.3686 4.0445 3.5519 3.9580 1.9265 3.1474 3.1644 3.5714 2.8899 2.7563 1.1977 3.7718 1.2295 2.7887 3.0371 2.5653 1.8562 2.0879 2.4295 3.4457 3.7412 2.0522 3.5551 2.7049 3.4349 3.9238 3.1487 3.2470 3.0593 3.3561 3.6156 3.9952 6.8143 3.0113 5.0278 1.5351 1.9639 1.3873 2.4456 1.6982 1.6907 2.8063 2.5068 3.5338 1.7150 1.7465 1.5349 1.5154 1.9540 1.3905 1.4211 1.4013 1.3374 1.3298 7.1233 2.2073 2.0618 1.5363 2.2658 2.3664 3.3701 2.1512 2.1685 1.7466 1.4245 2.0195 1.7271 1.6519 2.0742 1.6978 1.0664 1.0960 2.0836 2.1623 1.8573 1.7912 2.1225 1.5835 1.5141 1.4570 1.2768 1.9169 2.1917 1.4082 7.3476 5.7178 1.4052 1.2239 1.1431 1.3241 2.0523 2.4165 1.1618 1.0663 1.0554 1.0799 1.0894 2.2890 1.0577 1.1594 1.0763 1.0750 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