Gaussian 09 GINC-KIMIK2030 CBGUSER 000290098 EM64L-G09RevD.01 12-Apr-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,18,19,13,12,11,9,7,16,17,8,10,5,15,4,6,14,3,2,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,9.3,10.3,14.3,17.3,19.1/rA:43OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s15;s16;s17;s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12585.inp" -scrdir="/scratch/" chk=000290098.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 000290098 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 6 14 14 14 15 38 5 6 8 21 7 9 22 10 23 11 24 25 12 26 27 13 28 29 11 30 31 32 33 13 34 35 36 37 16 17 18 39 19 40 20 41 20 42 43 1.4841 1.3779 1.213 1.4013 1.4307 1.0244 1.549 1.5397 1.539 1.1192 1.5408 1.5399 1.1181 1.5296 1.1124 1.5342 1.1057 1.1058 1.5339 1.1086 1.1054 1.5347 1.1062 1.1055 1.533 1.1076 1.1102 1.1057 1.1089 1.5351 1.1061 1.1069 1.1058 1.1071 1.4104 1.4054 1.3954 1.0864 1.3952 1.0949 1.3986 1.0899 1.3989 1.0904 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 14 15 5 5 5 6 6 8 4 4 4 7 7 9 1 1 1 4 4 10 5 5 5 11 11 24 4 4 4 12 12 26 5 5 5 13 13 28 6 6 6 11 11 30 7 7 7 10 10 32 8 8 8 13 13 34 9 9 9 12 12 36 1 1 2 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 15 38 38 6 8 21 8 21 21 7 9 22 9 22 22 4 10 23 10 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 2 3 3 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 116.468 124.9352 117.3736 117.6889 110.8252 110.6604 108.5454 111.1861 106.7946 108.6928 110.1316 110.1694 107.9153 110.9917 108.641 108.9156 104.0933 108.8866 106.5954 113.0858 112.1934 111.46 110.7175 109.9105 110.3512 109.7719 110.0839 105.8949 110.9582 109.3978 110.2597 110.1328 110.0241 105.9465 110.9928 110.18 109.9047 109.8099 109.8549 105.9768 112.0648 109.0807 109.4772 110.2362 110.0943 105.6825 111.6056 110.1476 109.6168 109.8798 109.172 106.2712 111.3658 109.774 109.8728 109.9095 109.7594 106.0189 111.3607 109.8852 109.7532 109.9274 109.7021 106.0741 124.2677 106.8453 128.886 117.1257 122.1923 120.6819 119.0897 121.0125 119.8978 119.102 120.5859 120.3121 120.6427 119.4748 119.8826 120.7487 119.3535 119.8977 119.735 120.1314 120.1336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 14 14 14 6 6 15 15 38 38 14 14 38 38 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 1 1 1 4 4 4 23 23 23 5 5 5 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 8 8 8 34 34 34 35 35 35 3 3 17 17 3 3 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 10 23 2 3 1 2 1 2 16 17 16 17 7 9 22 7 9 22 7 9 22 1 10 23 1 10 23 1 10 23 12 26 27 12 26 27 12 26 27 11 24 25 11 24 25 11 24 25 13 28 29 13 28 29 13 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 7 32 33 7 32 33 7 32 33 9 36 37 9 36 37 9 36 37 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 162.6802 -76.4444 43.9159 -2.354 177.9819 178.8342 -0.8092 -0.5962 179.7605 -179.7845 0.2773 -0.3558 179.706 56.1632 178.923 -62.2803 179.9886 -57.2516 61.545 -60.8164 61.9434 -179.26 65.0634 -52.9584 179.9269 -58.4603 -176.4821 56.4033 -176.8862 65.092 -62.0227 56.6895 -65.0213 178.846 -179.6928 58.5964 -57.5363 -62.4165 175.8727 59.74 -58.56 179.9971 63.5719 179.1645 57.7217 -58.7036 59.4369 -62.0059 -178.4312 56.8599 -64.9946 178.5846 179.1134 57.2589 -59.1618 -61.323 176.8224 60.4017 -63.956 173.6911 58.4951 51.2318 -71.1211 173.6828 178.7319 56.379 -58.8171 56.975 179.3114 -64.0988 178.4995 -59.1641 57.4258 -65.3132 57.0232 173.613 -55.549 -177.5018 66.2818 65.7308 -56.2221 -172.4385 -177.8426 60.2046 -56.0118 -56.0007 -178.0492 65.6725 66.0696 -55.9788 -172.2571 -177.7546 60.197 -56.0813 -52.8666 -175.3566 68.4657 68.8263 -53.6637 -169.8414 -174.9661 62.5439 -53.6338 55.1933 177.2173 -66.5096 177.0677 -60.9083 55.3647 -66.7032 55.3208 171.5939 -179.9208 0.0731 0.0183 -179.9878 179.9227 -0.0853 -0.0133 179.9787 -0.0107 179.9948 179.9954 0.0008 0.0004 179.9958 -179.9916 0.0038 -0.0019 -179.9961 179.9926 -0.0016 0.0072 -179.9987 -179.9882 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12024 LenP2D= 38128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.33D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00460 0.00490 0.00549 0.00570 0.00605 0.01170 0.01309 0.01409 0.01510 0.01556 0.01784 0.01821 0.02000 0.02052 0.02084 0.02105 0.02110 0.02120 0.02129 0.02132 0.02263 0.02408 0.03415 0.03580 0.03727 0.03925 0.04054 0.04144 0.04213 0.04672 0.04759 0.04817 0.04825 0.04843 0.04916 0.05311 0.05494 0.05584 0.05732 0.06133 0.06696 0.06915 0.06928 0.07519 0.08045 0.08068 0.08081 0.08098 0.08185 0.08203 0.08242 0.08358 0.09469 0.10905 0.11642 0.12033 0.12935 0.14010 0.14975 0.15719 0.15855 0.16000 0.16000 0.16004 0.16017 0.16567 0.17065 0.19628 0.20135 0.21958 0.22004 0.22170 0.23057 0.23353 0.24581 0.25102 0.26286 0.26877 0.27225 0.27436 0.27665 0.28346 0.28638 0.28734 0.28831 0.29215 0.29594 0.31675 0.31775 0.32272 0.32476 0.32695 0.32769 0.32826 0.32871 0.32917 0.32944 0.33004 0.33023 0.33050 0.33058 0.33061 0.33080 0.33096 0.33514 0.34761 0.34810 0.34931 0.35165 0.35209 0.35928 0.40741 0.41473 0.43117 0.43843 0.44201 0.45058 0.45822 0.46715 0.48592 0.52505 0.84156 RFO step: Lambda=-6.95840294D-08. 1 2 3 0.00120244 0.00000276 0.00000000 0.00000054 0.00000041 0.00000041 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.84494 2.65655 2.37580 2.62173 2.68704 1.93187 2.93952 2.91207 2.92547 2.10675 2.92751 2.92479 2.10100 2.91160 2.09125 2.92158 2.09435 2.10034 2.92202 2.09343 2.09515 2.92329 2.10015 2.09475 2.92146 2.09664 2.08901 2.09170 2.09317 2.92438 2.09259 2.09791 2.09288 2.09729 2.68569 2.68422 2.66337 2.07436 2.66751 2.06315 2.67307 2.07049 2.67159 2.07096 2.06929 2.02115 2.23292 2.00153 2.04874 1.95728 1.94615 1.86884 1.96785 1.83412 1.88161 1.93267 1.92671 1.87369 1.95202 1.88776 1.88830 1.86790 1.89888 1.86113 1.96821 1.93549 1.92773 1.95491 1.91418 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0.00014 0.00022 0.00024 0.00019 0.00028 -0.00010 -0.00007 -0.00006 -0.00011 -0.00008 -0.00006 -0.00007 -0.00005 -0.00003 0.00001 0.00004 0.00005 0.00005 0.00008 0.00009 0.00012 0.00015 0.00016 -0.00010 -0.00006 -0.00009 -0.00007 -0.00004 -0.00007 0.00003 0.00007 0.00004 -0.00002 -0.00009 -0.00006 -0.00007 -0.00014 -0.00011 -0.00005 -0.00012 -0.00009 -0.00008 -0.00004 0.00012 0.00016 0.00004 -0.00009 -0.00018 -0.00031 0.00003 0.00000 -0.00001 -0.00004 0.00009 0.00010 0.00022 0.00023 -0.00012 -0.00007 -0.00009 -0.00004 0.00006 0.00001 0.00006 0.00000 2.84545 2.65653 2.37576 2.62177 2.68716 1.93183 2.93952 2.91178 2.92548 2.10677 2.92750 2.92475 2.10100 2.91158 2.09122 2.92158 2.09434 2.10038 2.92197 2.09348 2.09517 2.92322 2.10018 2.09477 2.92145 2.09665 2.08900 2.09171 2.09317 2.92438 2.09261 2.09793 2.09289 2.09732 2.68563 2.68427 2.66344 2.07437 2.66749 2.06314 2.67305 2.07052 2.67168 2.07097 2.06931 2.02098 2.23297 2.00164 2.04857 1.95734 1.94603 1.86885 1.96786 1.83415 1.88162 1.93263 1.92668 1.87374 1.95199 1.88775 1.88836 1.86792 1.89869 1.86105 1.96837 1.93557 1.92773 1.95482 1.91413 1.90126 1.92216 1.90822 1.86073 1.94419 1.90018 1.91738 1.91273 1.92364 1.86385 1.95703 1.90076 1.91191 1.90549 1.92528 1.86069 1.95111 1.87745 1.91016 1.91292 1.94470 1.86425 1.94056 1.92626 1.90858 1.91474 1.90493 1.86720 1.94201 1.92052 1.90813 1.92421 1.90364 1.86353 1.93784 1.92393 1.90654 1.92454 1.90465 1.86472 2.17848 1.87936 2.22533 2.04759 2.14564 2.08996 2.09864 2.09213 2.09242 2.08113 2.08674 2.11532 2.10034 2.08483 2.09802 2.11682 2.07467 2.09169 2.07948 2.10082 2.10289 2.64769 -1.50389 0.57529 -0.05685 3.08919 3.13538 -0.00161 -0.00907 3.13713 3.12593 -0.01504 -0.01274 3.12947 0.92648 3.09780 -1.13072 -3.13102 -0.95971 1.09495 -1.07672 1.09459 -3.13393 1.17117 -0.91617 -3.08862 -1.04281 -3.13015 0.98059 -3.08772 1.10812 -1.06432 0.96969 -1.14153 3.10629 -3.09352 1.07845 -0.95692 -1.07689 3.09507 1.05970 -0.96107 -3.10074 1.15202 -3.11789 1.02563 -1.00480 1.08756 -1.05211 -3.08253 0.96318 -1.14757 3.10676 3.12335 1.01260 -1.01625 -1.08246 3.08997 1.06112 -1.14900 3.03334 1.01411 0.92046 -1.18038 3.08358 3.09720 0.99636 -1.02287 0.97308 3.10207 -1.13164 3.10819 -1.04602 1.00346 -1.13599 0.99299 3.04247 -0.96620 -3.10422 1.13756 1.13767 -1.00036 -3.04176 -3.09918 1.04598 -0.99543 -0.96813 -3.10609 1.13320 1.13990 -0.99807 -3.04196 -3.10414 1.04108 -1.00281 -0.94110 -3.07676 1.16578 1.13889 -0.99677 -3.03741 -3.08467 1.06285 -0.97780 0.95985 3.09747 -1.14260 3.09575 -1.04982 0.99330 -1.14655 0.99107 3.03419 -3.14053 0.00009 0.00047 3.14108 3.14061 -0.00042 -0.00034 -3.14138 -0.00025 3.14075 -3.14087 0.00014 0.00001 3.14137 3.14103 -0.00079 -0.00008 3.14155 -3.14108 0.00055 0.00020 -3.14143 -3.14115 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000010 0.004765 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.855527e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 6 14 14 14 15 38 5 6 8 21 7 9 22 10 23 11 24 25 12 26 27 13 28 29 11 30 31 32 33 13 34 35 36 37 16 17 18 39 19 40 20 41 20 42 43 1.5055 1.4058 1.2572 1.3874 1.4219 1.0223 1.5555 1.541 1.5481 1.1148 1.5492 1.5477 1.1118 1.5408 1.1066 1.546 1.1083 1.1115 1.5463 1.1078 1.1087 1.5469 1.1114 1.1085 1.546 1.1095 1.1055 1.1069 1.1077 1.5475 1.1074 1.1102 1.1075 1.1098 1.4212 1.4204 1.4094 1.0977 1.4116 1.0918 1.4145 1.0957 1.4137 1.0959 1.095 -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 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 6 14 14 15 5 5 5 6 6 8 4 4 4 7 7 9 1 1 1 4 4 10 5 5 5 11 11 24 4 4 4 12 12 26 5 5 5 13 13 28 6 6 6 11 11 30 7 7 7 10 10 32 8 8 8 13 13 34 9 9 9 12 12 36 1 1 2 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 15 38 38 6 8 21 8 21 21 7 9 22 9 22 22 4 10 23 10 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 2 3 3 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 19 43 43 115.8035 127.9366 114.6794 117.3839 112.1441 111.5064 107.0765 112.7492 105.0872 107.8082 110.7336 110.3921 107.3546 111.8424 108.1607 108.1919 107.0228 108.7976 106.6348 112.7703 110.8955 110.4508 112.0081 109.6746 108.9295 110.1312 109.3309 106.6106 111.396 108.8729 109.8574 109.5881 110.2164 106.7905 112.1307 108.9054 109.5485 109.1729 110.311 106.6074 111.794 107.5653 109.4522 109.6053 111.4158 106.8115 111.1906 110.3658 109.35 109.7064 109.1455 106.9806 111.2687 110.0399 109.3274 110.2491 109.0691 106.7723 111.0309 110.2362 109.2353 110.2672 109.1268 106.8403 124.822 107.6718 127.5056 117.3233 122.9369 119.7398 120.2468 119.8653 119.8879 119.2428 119.5644 121.1929 120.341 119.4512 120.2078 121.2868 118.8662 119.847 119.1428 120.3685 120.4886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 14 14 14 6 6 15 15 38 38 14 14 38 38 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 1 1 1 4 4 4 23 23 23 5 5 5 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 8 8 8 34 34 34 35 35 35 3 3 17 17 3 3 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 1 1 1 1 1 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 10 23 2 3 1 2 1 2 16 17 16 17 7 9 22 7 9 22 7 9 22 1 10 23 1 10 23 1 10 23 12 26 27 12 26 27 12 26 27 11 24 25 11 24 25 11 24 25 13 28 29 13 28 29 13 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 7 32 33 7 32 33 7 32 33 9 36 37 9 36 37 9 36 37 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 151.8177 -86.0558 33.0817 -3.3971 176.8688 179.5318 -0.193 -0.5499 179.7252 179.1604 -0.7918 -0.7559 179.2919 53.0902 177.5019 -64.7793 -179.386 -54.9743 62.7446 -61.6807 62.731 -179.5502 67.0971 -52.5059 -176.9681 -59.7608 -179.3638 56.1741 -176.9229 63.4742 -60.988 55.5479 -65.4143 177.9674 -177.2557 61.7822 -54.8362 -61.7155 177.3224 60.704 -55.0561 -177.6552 66.013 -178.6372 58.7637 -57.5682 62.3201 -60.279 -176.6108 55.1774 -65.7557 178.0004 178.9508 58.0177 -58.2262 -62.025 177.0419 60.798 -65.8265 173.8014 58.1094 52.7454 -67.6268 176.6813 177.451 57.0788 -58.6131 55.7362 177.7202 -64.8582 178.0755 -59.9405 57.4811 -65.1007 56.8833 174.3049 -55.3533 -177.8546 65.1806 65.1895 -57.3117 -174.2766 -177.5658 59.9329 -57.0319 -55.4701 -177.9683 64.9249 65.3085 -57.1897 -174.2966 -177.8609 59.6409 -57.466 -53.9151 -176.2814 66.7998 65.2579 -57.1084 -174.0272 -176.7406 60.8931 -56.0257 54.9967 177.477 -65.4625 177.3772 -60.1425 56.918 -65.6893 56.791 173.8515 -179.9341 0.0078 0.0197 179.9615 179.9418 -0.0186 -0.0092 -179.9696 -0.0162 179.9519 -179.958 0.0102 -0.0047 179.9817 179.9551 -0.0586 0.0023 180.0019 -179.9656 0.0339 0.0082 -179.9914 -179.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,13,12,11,9,7,16,17,8,10,5,15,4,6,14,3,2,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,9.3,10.3,14.3,17.3,19.1/rA:43OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s15;s16;s17;s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291691 0.000000 2.231834 2.359842 0.000000 2.384514 4.185164 4.579964 0.000000 2.902068 5.009589 4.885718 1.549032 0.000000 1.484055 2.742142 3.620033 1.539703 2.542841 0.000000 3.532778 5.267713 5.432908 2.533049 1.540762 2.957187 0.000000 2.829867 4.603154 4.659945 1.538958 2.539705 2.540034 3.899881 0.000000 4.287623 6.444432 6.190796 2.532892 1.539858 3.901652 2.538693 2.964938 0.000000 2.451842 3.148271 4.251841 2.560691 2.976352 1.529562 2.536886 3.916106 4.408048 0.000000 2.987426 4.216116 4.627553 2.973899 2.529862 2.539924 1.534205 4.391501 3.898158 1.532971 0.000000 4.231987 6.129475 6.001802 2.531788 2.968338 3.900863 4.391319 1.533898 2.535417 5.091655 5.297593 0.000000 4.555525 6.727723 6.258625 2.962015 2.533737 4.394402 3.901592 2.534811 1.534726 5.310928 5.063598 1.535140 0.000000 1.377863 1.212958 1.401269 3.658489 4.257966 2.433859 4.700341 3.972611 5.664399 3.082872 3.814531 5.445400 5.878070 0.000000 3.615429 2.990832 1.430722 5.974807 6.309889 4.916885 6.782371 5.990616 7.613514 5.429140 5.847181 7.338010 7.634923 2.511304 0.000000 4.628947 4.379571 2.424130 6.920507 7.056647 6.043456 7.599122 6.807883 8.239285 6.580702 6.777507 8.011310 8.155448 3.748626 1.410430 0.000000 4.317023 2.873131 2.482856 6.627391 7.161946 5.365485 7.504405 6.725868 8.544657 5.743665 6.401908 8.172072 8.629085 2.982180 1.405392 2.446910 0.000000 5.936174 5.343121 3.705099 8.258515 8.437336 7.303482 8.928508 8.128286 9.634108 7.777354 8.022029 9.348650 9.533387 4.924586 2.418710 1.395399 2.805995 0.000000 5.698281 4.211622 3.742330 8.016659 8.524051 6.758963 8.848408 8.059877 9.893111 7.090709 7.710350 9.484685 9.936581 4.375221 2.414350 2.803684 1.395209 2.419480 0.000000 6.390319 5.283070 4.223877 8.745871 9.094496 7.617086 9.491638 8.687195 10.387566 8.005024 8.438436 10.018936 10.347950 5.183401 2.794103 2.427454 2.428879 1.398581 1.398937 0.000000 3.353796 4.824288 5.573682 1.119191 2.180571 2.149208 2.766282 2.173708 2.776001 2.814879 3.344730 2.784571 3.337341 4.516655 6.935235 7.954507 7.462484 9.268711 8.854293 9.674122 0.000000 2.526230 4.772415 4.156079 2.171451 1.118101 2.780999 2.173797 2.771179 2.176600 3.315226 2.755626 3.332379 2.780337 3.820162 5.556491 6.155887 6.552481 7.545250 7.867980 8.307142 3.094024 0.000000 2.093550 2.476643 3.884250 2.214082 3.527450 1.112429 3.982672 2.795525 4.738936 2.195922 3.513326 4.226436 5.037008 2.569038 5.021903 6.256320 5.239371 7.424431 6.599518 7.578585 2.527228 3.800928 0.000000 4.304590 6.104483 5.972772 3.496369 2.181005 3.971227 1.105675 4.712300 2.765306 3.491869 2.173468 5.007386 4.197488 5.438663 7.282188 7.949153 8.104057 9.270003 9.401193 9.930810 3.775189 2.518618 5.034554 0.000000 4.276344 5.824410 6.314108 2.809266 2.186721 3.358209 1.105784 4.225605 2.780017 2.831243 2.177541 4.566941 4.200816 5.424786 7.662284 8.565475 8.276905 9.884759 9.638099 10.372415 2.579855 3.099036 4.213447 1.764928 0.000000 2.437515 4.313499 3.877883 2.175000 2.816875 2.767549 4.223779 1.108591 3.390717 4.178150 4.544777 2.180002 2.833444 3.479449 5.175502 5.861865 6.047053 7.186898 7.336394 7.839434 3.092370 2.586286 3.102101 4.920007 4.789324 0.000000 3.204220 4.475471 4.894878 2.183642 3.503394 2.771185 4.709850 1.105354 3.968530 4.222027 5.015762 2.176185 3.492694 4.080702 6.108872 7.028946 6.659954 8.271206 7.962942 8.689835 2.508290 3.782873 2.566192 5.623457 4.910966 1.767514 0.000000 4.928872 6.921439 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2.837486 3.563305 5.314772 6.043259 6.149865 7.360166 7.444976 7.987701 3.082048 2.617139 3.158473 4.944211 4.812664 0.000000 3.279674 4.288012 4.926037 2.189032 3.524641 2.784510 4.737845 1.108705 3.983657 4.233455 5.046126 2.192035 3.516248 4.020084 6.094823 7.082296 6.583400 8.316225 7.896964 8.685931 2.502800 3.808234 2.563250 5.650995 4.931270 1.779337 0.000000 5.032226 6.987615 7.174288 2.823834 2.178352 4.227028 2.782599 3.389345 1.111353 4.578927 4.214239 2.830021 2.181137 6.396286 8.592514 9.347921 9.421600 10.749219 10.812010 11.426621 2.587714 3.086068 4.911030 3.117983 2.533997 4.071889 4.215166 0.000000 5.071438 7.323384 6.939298 3.509443 2.184577 4.744206 2.793230 3.986239 1.108494 5.048802 4.239570 3.514783 2.193679 6.473394 8.331716 8.845121 9.367489 10.250364 10.700003 11.111021 3.784711 2.502758 5.652974 2.569899 3.104544 4.222239 5.034748 1.779905 0.000000 3.423486 4.055368 5.335100 2.846843 3.417144 2.153300 2.836397 4.264324 4.623947 1.109496 2.184505 5.282898 5.613636 4.118053 6.522965 7.684175 6.827911 8.910380 8.187553 9.142309 2.598247 4.060917 2.473787 3.845261 2.665148 4.802252 4.426938 4.500053 5.303329 0.000000 2.698007 2.875180 4.031083 3.512737 4.004864 2.174944 3.520161 4.742140 5.484227 1.105458 2.204559 6.045123 6.348050 2.938077 5.063829 6.223568 5.324255 7.373117 6.634962 7.560601 3.778011 4.191128 2.511060 4.367156 3.849927 4.902899 4.892805 5.679749 6.065657 1.778338 0.000000 4.031119 5.224995 5.597945 3.996764 3.525225 3.509157 2.192372 5.490754 4.750967 2.183859 1.106882 6.344211 6.065591 4.844983 6.764702 7.609999 7.366357 8.850662 8.642092 9.323039 4.150511 3.821783 4.349007 2.535024 2.504733 5.713390 6.054897 4.881395 4.920248 2.499255 2.548977 0.000000 2.729050 4.357041 4.106180 3.403371 2.845622 2.849369 2.179892 4.640874 4.273872 2.177186 1.107656 5.629207 5.317651 3.621235 5.331877 6.044296 6.161564 7.346802 7.440652 7.972889 4.024353 2.635267 3.855610 2.504079 3.094553 4.544972 5.308030 4.787975 4.451650 3.093236 2.509963 1.779948 0.000000 5.002095 6.568419 6.539397 3.515581 4.005239 4.752772 5.487996 2.188758 3.512975 6.059763 6.351317 1.107351 2.192537 5.991156 7.729207 8.391496 8.493605 9.655878 9.742651 10.281408 3.801004 4.186891 4.919886 6.067483 5.687678 2.505101 2.531990 3.841237 4.359552 6.265241 6.912617 7.374076 6.534041 0.000000 4.998919 6.524119 6.950453 2.837282 3.413782 4.242468 4.625691 2.181670 2.831319 5.282551 5.610303 1.110164 2.179410 6.112730 8.251084 9.097689 8.911818 10.416605 10.254812 10.951875 2.610435 4.054337 4.413826 5.308553 4.506483 3.095836 2.503816 2.657683 3.841040 5.207756 6.251045 6.504460 6.079477 1.779941 0.000000 5.831197 7.884768 7.609389 3.992906 3.525431 5.490834 4.751182 3.515285 2.191977 6.347283 6.064117 2.192882 1.107502 7.124010 8.940256 9.471174 9.904866 10.832015 11.209407 11.643453 4.162080 3.820546 6.062544 4.923944 4.880129 3.848627 4.359329 2.503323 2.535114 6.506135 7.370337 6.926565 6.297718 2.537815 2.499594 0.000000 4.579873 6.749078 6.090251 3.403562 2.847517 4.660017 4.274828 2.834073 2.180821 5.637874 5.317882 2.179918 1.109837 5.821799 7.378649 7.793051 8.447094 9.146499 9.704202 10.030199 4.037200 2.634660 5.336441 4.452087 4.788764 2.667513 3.844678 3.094555 2.506963 6.086806 6.535264 6.298731 5.269322 2.500792 3.091701 1.780584 0.000000 2.278276 3.219490 1.022303 4.526340 4.689728 3.781798 5.284125 4.606910 5.933150 4.479319 4.631276 5.873256 6.002667 2.038203 2.098607 2.569145 3.392420 3.975042 4.541551 4.787974 5.570600 3.869415 4.230448 5.717541 6.234646 3.769218 4.964235 6.784200 6.327855 5.536488 4.370363 5.497286 3.833761 6.223140 6.733085 7.065047 5.449059 0.000000 4.596677 4.927566 2.638927 6.832302 6.885518 6.093075 7.436987 6.748075 8.019320 6.685974 6.728449 7.905876 7.955011 4.024185 2.185973 1.097703 3.452149 2.175589 3.912713 3.442901 7.891068 5.946190 6.445383 7.701109 8.446673 5.784664 7.051147 8.955180 8.271396 7.761846 6.401532 7.461993 5.787757 8.073646 8.852095 8.944665 7.211647 2.330971 0.000000 4.162413 2.232399 2.743080 6.307308 7.167532 4.972909 7.504776 6.432741 8.554537 5.449857 6.411357 7.955771 8.654919 2.757664 2.177132 3.444678 1.091772 3.927562 2.186527 3.455327 6.971874 6.787436 4.601809 8.260869 8.124706 5.975940 6.131542 9.087333 9.230168 6.180155 4.748342 7.012008 5.998491 8.256976 8.507177 9.737534 8.411515 3.752490 4.350868 0.000000 6.802508 6.459125 4.596597 9.138072 9.323707 8.242671 9.814562 8.994829 10.489987 8.771338 8.952429 10.203031 10.372631 5.907026 3.443426 2.169189 3.931450 1.095658 3.435804 2.181951 10.153377 8.419703 8.408041 10.101343 10.796072 8.043524 9.129706 11.403494 10.765743 9.811813 8.285548 9.582775 8.022799 10.274594 11.131748 11.353459 9.621571 4.658994 2.495100 5.023171 0.000000 6.520279 4.738371 4.656019 8.758096 9.539014 7.458281 9.871705 8.765570 10.910006 7.875804 8.721951 10.246836 10.923429 5.130761 3.431774 3.910904 2.165000 3.433745 1.095906 2.177577 9.463283 9.037435 7.100027 10.539585 10.552659 8.185703 8.444788 11.513842 11.523803 8.622002 7.091957 9.242327 8.180213 10.423763 10.865487 11.993046 10.554569 5.508386 5.008606 2.506235 4.345313 0.000000 7.566955 6.404075 5.355325 9.945612 10.447812 8.805088 10.855509 9.846010 11.742901 9.270827 9.794366 11.216040 11.666044 6.339242 3.934856 3.442855 3.453268 2.183141 2.183719 1.095019 10.824218 9.718705 8.685838 11.331100 11.706426 9.045697 9.721805 12.520205 12.190669 10.183123 8.579714 10.348554 9.023641 11.302373 12.010274 12.702181 11.078227 5.863550 4.347912 4.360058 2.519391 2.514748 0.000000 0.7179388 0.1433307 0.1357084 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= 237 237 237 237 237 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11926 LenP2D= 37750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.234357513083 -865.250723023991 -0.016365510909 -865.572408359024 -0.321685335032 -865.547483960384 0.024924398639 -865.681664371920 -0.134180411535 -865.695541475236 -0.013877103316 -865.696293822595 -0.000752347360 -865.696419646127 -0.000125823532 -865.696423547421 -0.000003901294 -865.696741582274 -0.000318034853 -865.696742670782 -0.000001088507 -865.696742318545 0.000000352237 -865.696743155098 -0.000000836553 -865.696743196837 -0.000000041739 -865.696743199898 -0.000000003061 -865.696743200196 -0.000000000298 -865.696743200203 -0.000000000007 -865.696743200206 -0.000000000003 -865.696743200 18 8.618714615812e+02 -5.134934550380e+03 1.847789528237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05872706e-01 -3.36555888e-01 -6.46730075e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008883639 -0.005957717 -0.010380225 -0.022356941 0.034745903 0.048833776 -0.009358218 0.004396178 0.007116393 -0.002683147 0.000950713 0.003900531 0.005393037 0.003753223 -0.001227375 0.004321042 -0.000913402 0.004489285 -0.002716765 -0.000671820 -0.005861881 -0.001281354 -0.002221101 0.003620096 -0.001780594 -0.002346478 -0.004230879 -0.007363094 0.009514783 0.004635249 -0.001473488 0.005091849 -0.005489630 0.000614686 -0.007098008 0.003084982 0.006748561 -0.004783592 -0.002460448 0.007737109 -0.038274569 -0.049517780 0.020837554 -0.001398371 -0.005263829 0.001081913 0.000944385 0.000986356 0.004651365 0.009062694 0.010951786 -0.004444847 -0.006885121 -0.008112624 -0.006245837 0.002976781 0.004850591 -0.011473709 -0.000548890 0.001079072 -0.002507533 -0.001326113 -0.002786762 0.003832216 0.001984108 0.002520672 0.002988943 0.001509353 -0.002515909 0.000376908 -0.000561550 -0.002163526 0.001793852 0.000140121 0.003220157 0.001652479 0.001072060 -0.000845246 -0.000263637 0.000622396 0.002771240 0.000758869 0.001596114 0.002819244 -0.000322053 0.000723057 -0.002224870 0.002240187 -0.001439284 0.000500800 0.002633004 -0.001530968 0.000888913 -0.000565382 0.001342677 0.000581637 0.001080290 -0.000392482 -0.000033167 0.000054051 -0.001390387 0.000301285 0.001343137 0.001980426 0.000401770 0.001470666 -0.001108144 -0.000119933 -0.002096045 0.000070493 -0.000396895 0.000947677 0.002802590 0.003639765 0.004946010 -0.002802290 -0.004383283 -0.000255604 -0.002175326 -0.002798159 -0.001809478 -0.002417776 -0.002792530 -0.001750680 0.001751915 0.002550764 -0.005638791 -0.000788427 -0.000139415 0.049517780 0.008945777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.705337829231 -865.705351841641 -0.000014012410 -865.705351324493 0.000000517148 -865.705351955676 -0.000000631183 -865.705351965036 -0.000000009360 -865.705351967672 -0.000000002637 -865.705351967861 -0.000000000188 -865.705351967884 -0.000000000024 -865.705351968 8 8.612249016171e+02 -5.092340751304e+03 1.826872699178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 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 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 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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13236 0.85934 0.94196 0.91901 0.98071 1.23707 1.20472 0.19981 0.45409 0.41832 1.13251 0.85919 0.97246 0.85647 1.27147 1.07620 1.03863 0.42719 0.37212 0.26754 1.15908 0.83118 0.82015 0.73893 0.97570 1.13110 1.03031 0.14361 0.39220 0.24240 1.17431 0.81402 0.72012 0.59408 0.86946 0.87497 0.87970 0.03398 0.04022 0.07741 1.17432 0.81409 0.72169 0.55195 0.88108 0.87024 0.86589 0.06099 0.02549 0.07338 1.17450 0.81390 0.74212 0.62986 0.77742 0.85638 0.89231 -0.00864 0.04727 0.12136 1.17430 0.81419 0.72157 0.64526 0.87631 0.86693 0.91301 0.13028 0.10801 0.21092 1.17428 0.81419 0.72092 0.64682 0.88402 0.86224 0.91506 0.12450 0.10539 0.21148 1.17430 0.81418 0.72155 0.64419 0.87494 0.86792 0.91226 0.14506 0.09521 0.21019 1.17428 0.81417 0.72317 0.64227 0.92845 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0.28565 0.51267 0.24824 0.51479 0.28507 0.51299 0.27573 0.51509 0.28435 0.51369 0.29629 0.51507 0.28710 0.51358 0.29314 0.49082 0.18430 0.51571 0.26282 0.50690 0.19242 0.51613 0.25820 0.51579 0.25835 0.51573 0.25596 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.347393 -0.273793 -0.464668 -0.078268 -0.039120 -0.046488 -0.460776 -0.458891 -0.459802 -0.461593 -0.401282 -0.404134 -0.402059 0.261916 0.483118 -0.448841 -0.357367 -0.196002 -0.211724 -0.258363 0.197015 0.220504 0.251053 0.199284 0.193999 0.217242 0.195500 0.191962 0.197015 0.202883 0.239092 0.200132 0.211279 0.200561 0.190027 0.197836 0.193272 0.324885 0.221462 0.300683 0.225674 0.225856 0.228313 0.00000 5.68396174e-01 -2.76082969e-01 -7.91791778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4447 -0.7017 -2.0125 2.5749 -111.4093 -120.6641 -118.8109 4.9928 4.5865 3.0001 5.5521 -3.7026 -1.8495 4.9928 4.5865 3.0001 -94.8850 -0.1211 6.5882 0.0592 -14.5541 15.2292 -18.4987 -11.5089 -0.7709 -12.1553 -8461.2934 -1447.3930 -835.8367 -152.2371 127.9889 -292.2172 10.8038 163.1994 17.5748 -1783.8334 -1585.3906 -380.0120 95.9394 85.8838 -66.3243 0 -865.705352 8.422E-9 2.056E-5 4.1278646,-2.7528084,-1.3750562,3.7119932,3.4099822,2.2304956 C01 [X(C17H23N1O2)] 0.5683962 -0.276083 -0.7917918 @ -0.000067806 0.000003559 -0.000086506 -0.000011412 0.000014524 -0.000010564 -0.000025719 -0.000059888 0.000007863 -0.000030485 0.000025094 0.000031817 0.000003272 -0.000019288 -0.000014991 0.000102584 0.000025574 0.000050122 -0.000003490 -0.000006677 -0.000000342 0.000011218 -0.000003584 0.000001337 -0.000000414 -0.000014627 0.000023833 -0.000014511 0.000008994 -0.000015774 -0.000000916 -0.000017251 -0.000025118 -0.000006370 0.000027998 0.000016269 -0.000004967 0.000014452 0.000018866 0.000045821 0.000002675 0.000007641 -0.000024350 0.000010478 -0.000034891 0.000036890 0.000002305 0.000009647 -0.000001672 0.000006249 0.000010584 -0.000010399 -0.000020532 -0.000002039 0.000012954 0.000005551 0.000008201 -0.000001953 -0.000019361 -0.000025319 -0.000000318 0.000015143 0.000000741 0.000002540 -0.000004324 0.000005343 0.000000005 0.000017072 -0.000009201 -0.000004306 -0.000011917 -0.000006104 0.000012794 0.000010056 0.000005884 -0.000007813 0.000002540 0.000003971 -0.000001362 0.000023487 0.000021439 0.000006971 0.000013788 0.000018947 -0.000000709 -0.000006988 0.000000681 -0.000000219 0.000006079 -0.000017009 -0.000007536 -0.000005749 -0.000014605 0.000000229 0.000000440 -0.000017700 -0.000004259 -0.000008768 -0.000008309 -0.000003161 0.000006527 0.000026851 0.000005339 0.000020507 0.000021457 0.000012218 0.000009047 0.000021886 -0.000000952 -0.000007271 0.000014871 -0.000008337 -0.000009133 0.000008647 0.000009079 -0.000025459 -0.000010038 -0.000003716 0.000000073 -0.000012721 0.000004233 -0.000026378 -0.000007575 -0.000010341 0.000005605 -0.000010556 -0.000008655 -0.000010625 -0.000007537 250.18739999999985 AuxInfo=1/0/N:20,18,19,13,12,11,9,7,16,17,8,10,5,15,4,6,14,3,2,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,9.3,10.3,14.3,17.3,19.1/rA:43OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s15;s16;s17;s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000290098 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,18,19,13,12,11,9,7,16,17,8,10,5,15,4,6,14,3,2,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,9.3,10.3,14.3,17.3,19.1/rA:43OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s15;s16;s17;s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13199.inp" -scrdir="/scratch/" chk=000290098-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 000290098 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001355 0.000251 0.084973 0.026374 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.123326e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.5378120623 246 572 246 74 74 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 43 43 43 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 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,13,12,11,9,7,16,17,8,10,5,15,4,6,14,3,2,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,9.3,10.3,14.3,17.3,19.1/rA:43OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s15;s16;s17;s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361202 0.000000 2.255017 2.372605 0.000000 2.449386 4.196287 4.661247 0.000000 3.021386 5.178482 5.099035 1.555529 0.000000 1.505478 2.798627 3.650200 1.541003 2.569330 0.000000 3.604956 5.503798 5.614203 2.554573 1.549173 2.976722 0.000000 2.949375 4.543238 4.778612 1.548093 2.565524 2.572220 3.934964 0.000000 4.421386 6.569858 6.429195 2.548125 1.547735 3.929210 2.565069 2.978053 0.000000 2.476939 3.376732 4.328671 2.566418 3.003459 1.540752 2.551107 3.949472 4.431695 0.000000 3.029076 4.524920 4.782638 2.993398 2.566163 2.555902 1.546032 4.440046 3.943266 1.545968 0.000000 4.379568 6.089079 6.184168 2.556186 3.000891 3.938705 4.433060 1.546267 2.550692 5.122255 5.353708 0.000000 4.724720 6.804096 6.522625 2.989221 2.567573 4.443360 3.945722 2.553769 1.546938 5.358294 5.133365 1.547514 0.000000 1.405785 1.257218 1.387360 3.695658 4.420952 2.466812 4.874609 4.000328 5.816666 3.210541 4.009040 5.510723 6.022611 0.000000 3.644561 3.029529 1.421917 6.043079 6.520232 4.960273 6.988406 6.069750 7.839870 5.548395 6.050579 7.475169 7.868133 2.524326 0.000000 4.639514 4.425933 2.428343 6.997838 7.257542 6.073698 7.762487 6.935684 8.485952 6.649112 6.908994 8.217268 8.442268 3.758046 1.421206 0.000000 4.404876 2.951585 2.497156 6.715964 7.412328 5.469590 7.801327 6.766582 8.778192 5.980451 6.738732 8.246441 8.824566 3.048775 1.420429 2.457696 0.000000 5.977720 5.425840 3.728816 8.353096 8.660434 7.368770 9.134062 8.251560 9.891995 7.900608 8.212031 9.540858 9.813791 4.968751 2.454421 1.409393 2.835820 0.000000 5.795619 4.313040 3.767401 8.118467 8.788048 6.880822 9.165495 8.109145 10.140814 7.349027 8.068607 9.564437 10.140858 4.455839 2.443189 2.815010 1.411584 2.438707 0.000000 6.474037 5.390150 4.260403 8.856913 9.354087 7.726449 9.773895 8.781255 10.654157 8.215558 8.735812 10.160252 10.598796 5.260315 2.839841 2.449777 2.462516 1.414526 1.413744 0.000000 3.389259 4.775115 5.612961 1.114845 2.163568 2.124126 2.771527 2.166825 2.773212 2.775588 3.333220 2.787306 3.343763 4.511673 6.961175 7.997407 7.501588 9.328414 8.908885 9.743776 0.000000 2.674108 5.013339 4.443336 2.165063 1.111798 2.822008 2.170184 2.797543 2.169338 3.372069 2.808854 3.365088 2.808482 4.044844 5.839656 6.420110 6.877448 7.829368 8.203889 8.633813 3.070459 0.000000 2.108312 2.396642 3.865379 2.194495 3.532762 1.106639 3.983245 2.808328 4.736486 2.188623 3.516612 4.233882 5.057244 2.530324 5.013748 6.260638 5.264908 7.460721 6.651281 7.638408 2.470351 3.834308 0.000000 4.373679 6.379836 6.185705 3.514972 2.187309 3.989177 1.108281 4.744805 2.799784 3.512880 2.190419 5.052777 4.245055 5.636974 7.529448 8.146555 8.452596 9.513743 9.773898 10.262850 3.786296 2.501908 5.037029 0.000000 4.345846 6.014839 6.467163 2.834054 2.179999 3.377246 1.111450 4.249544 2.779796 2.831839 2.182465 4.584871 4.216197 5.569152 7.837171 8.707900 8.535080 10.068187 9.919187 10.624965 2.590951 3.086984 4.204957 1.779851 0.000000 2.592038 4.327296 4.060160 2.175614 2.839888 2.823362 4.257335 1.107798 3.391058 4.245918 4.612443 2.183281 2.837486 3.563305 5.314771 6.043258 6.149865 7.360166 7.444976 7.987700 3.082049 2.617139 3.158473 4.944212 4.812664 0.000000 3.279674 4.288013 4.926037 2.189032 3.524642 2.784510 4.737845 1.108705 3.983658 4.233454 5.046126 2.192035 3.516248 4.020085 6.094822 7.082296 6.583400 8.316225 7.896964 8.685932 2.502800 3.808234 2.563250 5.650995 4.931270 1.779338 0.000000 5.032226 6.987615 7.174288 2.823835 2.178353 4.227028 2.782599 3.389346 1.111353 4.578927 4.214239 2.830021 2.181137 6.396287 8.592514 9.347921 9.421600 10.749220 10.812010 11.426621 2.587715 3.086068 4.911030 3.117983 2.533997 4.071890 4.215166 0.000000 5.071438 7.323383 6.939298 3.509443 2.184576 4.744206 2.793230 3.986239 1.108493 5.048801 4.239570 3.514782 2.193678 6.473394 8.331715 8.845121 9.367489 10.250363 10.700002 11.111020 3.784710 2.502758 5.652973 2.569899 3.104544 4.222239 5.034747 1.779904 0.000000 3.423487 4.055368 5.335100 2.846844 3.417145 2.153301 2.836397 4.264324 4.623948 1.109496 2.184505 5.282898 5.613637 4.118054 6.522965 7.684175 6.827911 8.910380 8.187553 9.142309 2.598247 4.060918 2.473787 3.845262 2.665148 4.802253 4.426938 4.500053 5.303329 0.000000 2.698006 2.875180 4.031083 3.512737 4.004864 2.174944 3.520162 4.742140 5.484227 1.105459 2.204560 6.045123 6.348050 2.938077 5.063829 6.223568 5.324254 7.373117 6.634962 7.560600 3.778010 4.191128 2.511060 4.367157 3.849928 4.902899 4.892805 5.679749 6.065657 1.778338 0.000000 4.031119 5.224995 5.597945 3.996764 3.525225 3.509156 2.192372 5.490753 4.750967 2.183859 1.106882 6.344210 6.065592 4.844983 6.764701 7.609999 7.366356 8.850662 8.642091 9.323039 4.150511 3.821783 4.349006 2.535024 2.504733 5.713390 6.054897 4.881395 4.920247 2.499256 2.548977 0.000000 2.729050 4.357041 4.106180 3.403370 2.845622 2.849369 2.179893 4.640874 4.273873 2.177186 1.107656 5.629207 5.317652 3.621235 5.331876 6.044297 6.161564 7.346802 7.440652 7.972889 4.024353 2.635268 3.855609 2.504080 3.094553 4.544972 5.308030 4.787975 4.451650 3.093236 2.509963 1.779948 0.000000 5.002096 6.568420 6.539398 3.515582 4.005240 4.752772 5.487996 2.188759 3.512976 6.059763 6.351317 1.107352 2.192537 5.991156 7.729207 8.391496 8.493605 9.655878 9.742651 10.281408 3.801005 4.186891 4.919886 6.067484 5.687678 2.505102 2.531990 3.841238 4.359552 6.265241 6.912617 7.374076 6.534042 0.000000 4.998919 6.524119 6.950453 2.837283 3.413783 4.242468 4.625691 2.181670 2.831320 5.282550 5.610303 1.110164 2.179410 6.112731 8.251083 9.097689 8.911818 10.416605 10.254812 10.951875 2.610435 4.054337 4.413826 5.308554 4.506484 3.095837 2.503816 2.657684 3.841040 5.207756 6.251045 6.504461 6.079478 1.779941 0.000000 5.831198 7.884768 7.609390 3.992906 3.525432 5.490834 4.751182 3.515285 2.191978 6.347283 6.064117 2.192882 1.107502 7.124011 8.940256 9.471174 9.904866 10.832016 11.209407 11.643454 4.162080 3.820546 6.062543 4.923944 4.880129 3.848628 4.359330 2.503323 2.535114 6.506135 7.370337 6.926566 6.297719 2.537815 2.499594 0.000000 4.579873 6.749078 6.090250 3.403562 2.847516 4.660016 4.274827 2.834072 2.180821 5.637873 5.317882 2.179917 1.109837 5.821799 7.378649 7.793051 8.447094 9.146499 9.704201 10.030198 4.037200 2.634659 5.336440 4.452087 4.788764 2.667512 3.844678 3.094554 2.506963 6.086806 6.535264 6.298731 5.269322 2.500792 3.091701 1.780585 0.000000 2.278276 3.219489 1.022303 4.526339 4.689727 3.781798 5.284125 4.606910 5.933151 4.479319 4.631276 5.873256 6.002667 2.038202 2.098607 2.569145 3.392420 3.975042 4.541550 4.787974 5.570599 3.869415 4.230447 5.717542 6.234646 3.769218 4.964235 6.784201 6.327855 5.536489 4.370362 5.497285 3.833761 6.223141 6.733085 7.065048 5.449059 0.000000 4.596678 4.927567 2.638928 6.832302 6.885518 6.093075 7.436988 6.748076 8.019320 6.685975 6.728450 7.905876 7.955012 4.024185 2.185974 1.097703 3.452150 2.175589 3.912712 3.442901 7.891068 5.946190 6.445383 7.701109 8.446674 5.784664 7.051148 8.955180 8.271396 7.761847 6.401532 7.461993 5.787758 8.073647 8.852095 8.944666 7.211647 2.330972 0.000000 4.162412 2.232398 2.743079 6.307307 7.167531 4.972909 7.504776 6.432741 8.554537 5.449856 6.411357 7.955771 8.654919 2.757663 2.177132 3.444677 1.091772 3.927562 2.186527 3.455327 6.971873 6.787435 4.601809 8.260869 8.124706 5.975940 6.131542 9.087333 9.230167 6.180155 4.748341 7.012008 5.998491 8.256976 8.507176 9.737534 8.411514 3.752489 4.350868 0.000000 6.802508 6.459126 4.596598 9.138071 9.323707 8.242671 9.814563 8.994830 10.489987 8.771338 8.952430 10.203032 10.372631 5.907025 3.443426 2.169189 3.931451 1.095658 3.435803 2.181951 10.153377 8.419704 8.408041 10.101343 10.796073 8.043524 9.129706 11.403494 10.765743 9.811814 8.285549 9.582775 8.022800 10.274594 11.131748 11.353459 9.621571 4.658994 2.495100 5.023171 0.000000 6.520279 4.738371 4.656019 8.758095 9.539013 7.458280 9.871705 8.765570 10.910006 7.875803 8.721952 10.246836 10.923429 5.130761 3.431774 3.910904 2.165000 3.433746 1.095907 2.177578 9.463282 9.037435 7.100027 10.539586 10.552658 8.185703 8.444787 11.513842 11.523802 8.622002 7.091956 9.242327 8.180212 10.423763 10.865487 11.993046 10.554569 5.508385 5.008607 2.506235 4.345314 0.000000 7.566954 6.404075 5.355325 9.945611 10.447812 8.805087 10.855509 9.846009 11.742901 9.270827 9.794367 11.216040 11.666044 6.339241 3.934856 3.442855 3.453268 2.183141 2.183718 1.095019 10.824217 9.718705 8.685838 11.331100 11.706426 9.045696 9.721805 12.520205 12.190669 10.183124 8.579714 10.348554 9.023641 11.302372 12.010274 12.702181 11.078226 5.863550 4.347912 4.360058 2.519391 2.514748 0.000000 C17H23NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,18,19,13,12,11,9,7,16,17,8,10,5,15,4,6,14,3,2,1/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,9.3,10.3,14.3,17.3,19.1/rA:43OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s15;s16;s17;s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7179388 0.1433307 0.1357084 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= 13861 NPrTT= 69867 LenC2= 11926 LenP2D= 37750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.254429345051 -865.220787155369 0.033642189682 -865.545319113650 -0.324531958281 -865.483420001935 0.061899111714 -865.666631114373 -0.183211112438 -865.704106696829 -0.037475582455 -865.705072892973 -0.000966196144 -865.705290034409 -0.000217141437 -865.705299535709 -0.000009501300 -865.704987398326 0.000312137383 -865.704987924281 -0.000000525955 -865.704988481881 -0.000000557600 -865.704989082534 -0.000000600653 -865.704989196980 -0.000000114445 -865.704989203282 -0.000000006303 -865.704989203472 -0.000000000190 -865.704989203563 -0.000000000091 -865.704989203543 0.000000000020 -865.704989204 18 8.612267371819e+02 -5.092343050110e+03 1.826873511662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064881. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.69D+02 1.30D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 7.71D+01 2.44D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.17D-01 7.75D-02. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 8.49D-05 9.74D-04. 68 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.11D-08 1.95D-05. 5 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.45D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.04D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 591 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.790 -7.181 156.132 0.557 -18.058 164.302 404.380 -19.798 251.589 3.121 -69.870 319.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3791.400S 2018-04-12T17:39:59.000+02:00 -18.79551 -18.74945 -14.04593 -10.04846 -9.95749 -9.95205 -9.91023 -9.90900 -9.90526 -9.90188 -9.89948 -9.89905 -9.89266 -9.89254 -9.88838 -9.88676 -9.88655 -9.88652 -9.88564 -9.88485 -1.00598 -0.92564 -0.87185 -0.77328 -0.76438 -0.72105 -0.69377 -0.67765 -0.67432 -0.66179 -0.63924 -0.59222 -0.56426 -0.55582 -0.54327 -0.53150 -0.52078 -0.50559 -0.49229 -0.48192 -0.45785 -0.43974 -0.42151 -0.42088 -0.40386 -0.39734 -0.39380 -0.38988 -0.38597 -0.38317 -0.37883 -0.37241 -0.36979 -0.34607 -0.34130 -0.33406 -0.32858 -0.31946 -0.31683 -0.30974 -0.30613 -0.30404 -0.29402 -0.29290 -0.28427 -0.27565 -0.27269 -0.26706 -0.25360 -0.24501 -0.23729 -0.22784 -0.22626 -0.19482 -0.04267 -0.03771 0.00756 0.05017 0.06428 0.08613 0.09172 0.09810 0.09855 0.10412 0.10555 0.10919 0.11651 0.12133 0.13267 0.13613 0.13833 0.14356 0.14686 0.15087 0.15717 0.16018 0.16113 0.17349 0.17781 0.18131 0.18410 0.18785 0.19153 0.19237 0.19525 0.19846 0.20327 0.21319 0.21826 0.22121 0.22444 0.22785 0.23495 0.23882 0.24708 0.25273 0.25899 0.26438 0.27110 0.27597 0.28257 0.28715 0.29138 0.29992 0.30572 0.31410 0.31710 0.32792 0.33077 0.33181 0.33786 0.34900 0.35609 0.35723 0.36042 0.37075 0.37410 0.38089 0.38316 0.38951 0.39669 0.39848 0.40158 0.41503 0.41737 0.42878 0.43787 0.44010 0.44724 0.46295 0.46328 0.47388 0.47631 0.48139 0.48795 0.49287 0.49999 0.50573 0.51845 0.52524 0.53160 0.55481 0.56780 0.57695 0.58773 0.59267 0.61399 0.62505 0.64708 0.65070 0.66540 0.67529 0.69430 0.70770 0.76257 0.76313 0.78732 0.80188 0.82351 0.83223 0.84244 0.86057 0.86622 0.86785 0.90595 0.91328 0.92476 0.93058 0.95641 0.96263 0.96539 0.97149 0.98474 1.00831 1.01320 1.02017 1.04251 1.06205 1.07241 1.09496 1.10010 1.12333 1.13037 1.13603 1.15130 1.16477 1.17383 1.17749 1.18914 1.19536 1.20178 1.20808 1.21257 1.22468 1.27787 1.31452 1.34974 1.40398 1.41774 1.43359 1.45346 1.49571 1.49703 1.54223 1.71523 1.80084 22.29178 22.39312 22.44710 22.54475 22.55774 22.56664 22.58649 22.61942 22.63239 22.63812 22.67326 22.67580 22.68315 22.69502 22.71094 22.71753 22.77035 31.49655 41.53831 41.55626 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.347445 -0.273834 -0.464738 -0.077862 -0.038677 -0.046106 -0.460718 -0.458796 -0.460213 -0.461482 -0.401647 -0.404528 -0.401476 0.261983 0.483337 -0.448824 -0.357582 -0.195995 -0.211762 -0.258374 0.196752 0.220298 0.251148 0.199259 0.193974 0.217125 0.195460 0.191940 0.197076 0.202771 0.239035 0.200170 0.211307 0.200607 0.190033 0.197733 0.193098 0.324884 0.221489 0.300716 0.225679 0.225865 0.228319 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 O O N C C C C C C C C C C C C C C C C C -0.347445 -0.273834 -0.139854 0.118890 0.181621 0.205042 -0.067485 -0.046210 -0.071197 -0.019676 0.009829 -0.013888 -0.010645 0.261983 0.483337 -0.227335 -0.056865 0.029684 0.014102 -0.030055 0.00000 -5.77251503e-01 -3.48104657e-01 7.56001307e-01 2.64789540e+02 -7.18123833e+00 1.56131879e+02 5.56668569e-01 -1.80579356e+01 1.64302169e+02 -32.7841 -0.0008 -0.0003 0.0004 1.6429 6.6522 18.7162 28.8330 48.4500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.9997 28.7405 48.3018 67.0910 82.5390 98.2458 128.9863 136.2738 190.9758 233.1216 240.1221 259.8402 282.7965 296.8604 314.6550 340.5213 356.0846 390.7642 402.3289 408.2891 440.8176 466.5208 509.7982 518.5427 546.2879 594.0169 611.6631 630.5369 640.3224 696.1482 699.8189 738.9108 748.8189 766.0012 793.2780 819.2885 832.5832 839.3878 841.7866 857.8234 868.7812 873.9177 900.2909 911.2082 913.5409 971.1793 975.0191 980.1388 981.9260 987.1257 996.5886 1009.2695 1029.5100 1041.9076 1052.7990 1055.2927 1063.7498 1089.9434 1109.1837 1113.3820 1130.1429 1137.8221 1150.3947 1161.4892 1172.3284 1184.0349 1189.6927 1231.0915 1234.3302 1238.4816 1257.4120 1258.5935 1274.0749 1293.8049 1298.6215 1311.2515 1319.6976 1325.5817 1328.7518 1329.6728 1337.8757 1340.1923 1345.8699 1348.5618 1357.9033 1361.4332 1386.2858 1432.5772 1455.7770 1461.2155 1461.8914 1464.8134 1467.1958 1470.0691 1474.8756 1485.6771 1514.2840 1600.0833 1617.6164 1656.5468 2924.1902 2946.5752 2948.9361 2962.1487 2962.8548 2965.5913 2973.1757 2978.8356 2984.2151 3012.0853 3020.8196 3021.1992 3024.6475 3029.3753 3040.8567 3041.9429 3052.4118 3113.0078 3132.0886 3144.3159 3165.4584 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