Gaussian 09 GINC-KIMIK2020 CBGUSER 000178091 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:15,16,24,23,21,22,20,19,18,6,7,10,11,12,17,5,14,13,9,8,4,2,3,1/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCCC3CCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s2s5;s1s3;s9;s4s10;s4;s3;s13;s12;s12;s14;s13;s14;s17;s18s20;s17;s19;s22s23;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s4;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16747.inp" -scrdir="/scratch/" chk=000178091.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178091 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 9 8 9 13 11 12 35 6 7 8 25 7 26 27 28 29 10 30 11 31 32 33 34 15 16 36 14 18 17 19 37 38 39 40 41 42 20 22 21 43 23 44 21 45 46 24 47 24 48 49 1.3608 1.4449 1.2224 1.4346 1.3687 1.4586 1.4558 1.0201 1.5005 1.5007 1.4849 1.0852 1.5006 1.0832 1.0833 1.0832 1.0832 1.5376 1.0985 1.5291 1.0979 1.0966 1.0944 1.0969 1.5262 1.5254 1.0979 1.4045 1.3952 1.4154 1.4044 1.0957 1.094 1.0961 1.0956 1.0958 1.096 1.4046 1.4043 1.3917 1.0844 1.3952 1.0877 1.3952 1.0881 1.0861 1.3951 1.088 1.3918 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 8 9 11 11 12 6 6 7 7 8 5 5 7 7 26 5 5 6 6 28 1 1 2 1 1 1 3 3 10 9 9 9 11 11 31 4 4 4 10 10 33 4 4 4 15 15 16 3 3 14 13 13 17 12 12 12 37 37 38 12 12 12 40 40 41 14 14 20 13 13 21 14 14 23 17 17 21 18 18 20 17 17 24 19 19 24 22 22 23 1 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 13 12 35 35 8 25 8 25 25 26 27 26 27 27 28 29 28 29 29 2 5 5 3 10 30 10 30 30 11 31 32 31 32 32 10 33 34 33 34 34 15 16 36 16 36 36 14 18 18 17 19 19 37 38 39 38 39 39 40 41 42 41 42 42 20 22 22 21 43 43 23 44 44 21 45 45 20 46 46 24 47 47 24 48 48 23 49 49 117.4019 118.1921 110.8796 108.6346 110.0771 119.1027 117.1663 119.1404 116.2992 114.5125 117.7202 119.0549 117.7747 117.4694 114.3189 118.8331 117.7763 117.5899 117.7274 114.3818 127.1226 111.3464 121.5309 110.8314 107.9589 110.087 107.3922 111.2962 109.1651 112.3197 109.132 110.6301 108.4555 110.1314 105.9412 110.2287 111.7346 110.2075 109.1473 108.1919 107.2196 110.2868 109.4487 110.591 111.0486 108.8754 106.5275 121.3478 117.9642 120.6879 119.2662 121.4658 119.268 110.4823 112.0857 111.4759 106.9657 107.5317 108.0809 110.6935 111.1945 111.51 107.488 107.7678 108.0193 119.275 119.2823 121.4427 120.0449 123.1301 116.801 120.681 121.151 118.1679 120.6815 120.5388 118.7796 120.0445 120.0541 119.9 120.6795 120.5318 118.7888 120.0472 119.951 120.0017 120.042 119.9491 120.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 13 13 13 9 9 12 12 12 35 35 35 11 11 11 35 35 35 8 8 25 25 8 8 25 25 6 6 7 7 25 25 26 26 27 27 1 1 1 3 3 3 30 30 30 9 9 9 31 31 31 32 32 32 4 4 4 16 16 16 36 36 36 4 4 4 15 15 15 36 36 36 3 3 18 18 3 3 14 14 13 13 19 19 13 13 17 17 14 14 22 22 14 14 20 20 13 13 43 43 14 14 44 44 17 17 45 45 17 17 47 47 19 19 48 48 1 1 1 1 1 3 3 3 3 3 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 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 8 8 9 9 9 9 9 9 13 13 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 2 5 3 10 30 1 10 30 14 18 10 33 34 10 33 34 15 16 36 15 16 36 26 27 26 27 28 29 28 29 1 2 1 2 1 2 28 29 28 29 11 31 32 11 31 32 11 31 32 4 33 34 4 33 34 4 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 19 17 19 21 43 21 43 20 22 20 22 23 44 23 44 21 45 21 45 24 47 24 47 20 46 20 46 24 48 24 48 18 46 18 46 23 49 23 49 22 49 22 49 -0.0053 179.9056 163.0033 -79.6402 39.437 -93.7996 148.4975 29.0693 -150.0538 30.0097 179.5675 58.0195 -61.08 -59.3435 179.1085 60.009 -79.6828 157.8639 40.8028 160.083 37.6297 -79.4315 -143.4798 2.0182 1.5436 147.0415 -1.7157 143.6265 -145.3638 -0.0216 55.2033 -124.88 125.0298 -55.0535 -90.7046 89.2121 143.2994 0.0857 0.3223 -142.8914 -178.7818 -58.475 57.7073 -59.2261 61.0807 177.263 61.5569 -178.1364 -61.9541 -59.7883 63.2847 179.6415 179.5142 -57.4129 58.944 64.001 -172.9261 -56.5692 -175.045 65.7638 -55.5392 -53.537 -172.7282 65.9688 63.4451 -55.7461 -177.0491 -179.5242 -60.1174 60.5091 58.4785 177.8853 -61.4882 -59.9314 59.4754 -179.8981 -179.9539 0.0541 -0.0191 179.9889 179.9749 1.8134 0.038 -178.1235 -0.0078 -179.9867 179.9843 0.0055 -179.9964 -0.0461 0.0116 179.9619 0.0162 179.9235 179.9946 -0.0981 -0.0225 179.986 179.9991 0.0076 -0.0295 -179.606 178.2456 -1.331 -0.0119 -179.9868 -179.9636 0.0615 0.0024 179.5797 -179.9066 -0.3293 0.0224 -179.9974 -179.9858 -0.0057 -0.0052 -179.9853 179.9698 -0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16373 LenP2D= 50271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00267 0.00294 0.00347 0.00395 0.00452 0.00638 0.00819 0.00946 0.01799 0.01922 0.01986 0.02003 0.02022 0.02058 0.02088 0.02093 0.02097 0.02102 0.02140 0.02164 0.02169 0.02174 0.02180 0.02187 0.02252 0.02337 0.02692 0.02895 0.03080 0.03219 0.03618 0.03743 0.03874 0.04087 0.04361 0.04464 0.04820 0.04880 0.05332 0.05421 0.05527 0.05603 0.05653 0.05720 0.06055 0.07279 0.08061 0.09065 0.09632 0.09875 0.10325 0.10649 0.11908 0.12087 0.12794 0.14053 0.14503 0.15350 0.15552 0.15873 0.15983 0.16000 0.16001 0.16006 0.16010 0.16015 0.16028 0.16063 0.16102 0.16324 0.16948 0.17365 0.17751 0.19435 0.20509 0.21234 0.21653 0.22000 0.22140 0.22354 0.22900 0.23447 0.23962 0.24448 0.24837 0.25040 0.25657 0.26763 0.27987 0.29222 0.29309 0.29795 0.29912 0.30716 0.31164 0.33310 0.33711 0.33816 0.33990 0.34043 0.34096 0.34120 0.34141 0.34179 0.34218 0.34333 0.34408 0.34762 0.35042 0.35046 0.35120 0.35244 0.35266 0.35271 0.35361 0.35480 0.35609 0.35612 0.35659 0.35741 0.36083 0.37071 0.37789 0.38722 0.40147 0.41442 0.42126 0.43122 0.43892 0.44307 0.45630 0.45762 0.45825 0.46386 0.47071 0.48470 0.48878 0.51688 0.65533 0.89055 RFO step: Lambda=-1.14260577D-08. 1 2 3 0.00156367 0.00000172 0.00000000 0.00000112 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.65577 2.82868 2.37537 2.73015 2.67525 2.79615 2.81591 1.94743 2.92998 2.93008 2.80405 2.06196 2.86914 2.06547 2.06557 2.06590 2.06571 2.88270 2.08592 2.91613 2.08859 2.09182 2.08596 2.11211 2.91947 2.91471 2.11688 2.72419 2.64108 2.73622 2.70725 2.08984 2.08745 2.08786 2.08661 2.09280 2.08921 2.71138 2.71108 2.70279 2.06673 2.64120 2.06606 2.63550 2.07086 2.07003 2.63941 2.07241 2.70374 2.07049 2.07069 2.06955 2.10411 2.03302 1.93610 1.93489 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0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00002 -0.00006 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00014 -0.00002 0.00036 0.00033 0.00037 0.00029 0.00020 0.00035 -0.00033 -0.00022 -0.00110 -0.00118 -0.00108 -0.00097 -0.00104 -0.00094 -0.00091 -0.00097 -0.00093 -0.00100 -0.00106 -0.00102 -0.00005 -0.00001 0.00003 0.00007 0.00001 0.00001 0.00009 0.00008 0.00026 0.00037 0.00027 0.00039 0.00018 0.00030 0.00002 -0.00001 0.00007 0.00004 0.00001 -0.00005 -0.00002 -0.00003 -0.00009 -0.00006 -0.00014 -0.00020 -0.00016 -0.00082 -0.00076 -0.00082 -0.00074 -0.00069 -0.00074 -0.00075 -0.00069 -0.00075 -0.00079 -0.00083 -0.00081 -0.00069 -0.00073 -0.00072 -0.00071 -0.00076 -0.00074 0.00000 -0.00006 -0.00004 -0.00005 -0.00010 -0.00009 -0.00006 -0.00012 -0.00010 -0.00002 0.00002 -0.00012 -0.00008 -0.00002 -0.00014 0.00009 -0.00003 0.00004 0.00007 0.00001 0.00003 -0.00008 -0.00002 -0.00005 0.00002 0.00006 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00002 0.00004 0.00002 -0.00006 0.00013 0.00005 0.00003 0.00005 -0.00004 -0.00002 -0.00009 -0.00001 -0.00002 0.00006 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00004 2.65582 2.82860 2.37534 2.73021 2.67521 2.79609 2.81588 1.94740 2.92993 2.93011 2.80408 2.06196 2.86914 2.06546 2.06557 2.06590 2.06570 2.88268 2.08593 2.91619 2.08858 2.09182 2.08595 2.11209 2.91950 2.91474 2.11684 2.72419 2.64109 2.73620 2.70724 2.08984 2.08744 2.08787 2.08661 2.09278 2.08919 2.71138 2.71107 2.70280 2.06672 2.64120 2.06606 2.63549 2.07085 2.07002 2.63941 2.07240 2.70374 2.07048 2.07069 2.06949 2.10403 2.03297 1.93612 1.93500 2.04784 2.06307 2.05126 2.06685 2.00979 2.03306 2.02600 2.07969 2.05167 2.01811 2.02612 2.03498 2.05028 2.07863 2.01864 2.16014 1.92506 2.19796 1.88271 1.88079 1.91347 1.86896 1.95721 1.95746 1.94367 1.90206 1.88781 1.92434 1.92500 1.87937 1.93128 1.89483 1.97406 1.89458 1.90110 1.86540 1.92951 1.89547 1.93278 1.93366 1.88666 1.88550 1.98700 2.17706 2.11908 2.06528 2.13398 2.08393 1.92764 1.95506 1.91717 1.87927 1.90114 1.88205 1.93239 1.94439 1.92098 1.88201 1.89212 1.89042 2.08580 2.06997 2.12742 2.08208 2.12398 2.07711 2.10350 2.06902 2.11064 2.09696 2.07983 2.10639 2.11713 2.06713 2.09893 2.11186 2.06988 2.10144 2.10044 2.09500 2.08774 2.09667 2.09757 2.08895 0.02741 -3.12130 2.09099 -2.17980 -0.04485 -1.46360 2.79941 0.64510 -3.13087 0.00116 2.91494 0.83745 -1.22980 -1.13300 3.07270 1.00545 -1.31722 2.84108 0.77340 2.73018 0.60529 -1.46239 -2.49122 -0.02264 0.04118 2.50976 0.02672 2.49915 -2.51793 -0.04551 2.55691 -0.59199 -2.55765 0.57664 0.00619 3.14048 2.58557 0.00275 -0.00070 -2.58353 3.07335 -1.08316 0.95535 -1.18838 0.93829 2.97680 0.96577 3.09244 -1.15223 -1.07955 0.99808 3.02319 3.08994 -1.11562 0.90949 1.01663 3.09426 -1.16382 3.11842 1.02373 -1.06737 -1.06254 3.12596 1.03485 1.00028 -1.09441 3.09767 3.11556 -1.07334 1.02392 0.99320 3.08749 -1.09844 -1.07032 1.02397 3.12122 3.12178 -0.01821 -0.01060 3.13260 -3.12105 0.02564 0.01029 -3.12620 0.00420 -3.13703 -3.13895 0.00300 3.13735 -0.01028 -0.00263 3.13293 0.00227 3.14115 -3.13970 -0.00081 -0.00104 3.14129 3.14092 0.00007 -0.00352 3.13905 3.13311 -0.00751 0.00024 3.13948 -3.13518 0.00407 -0.00273 3.13787 -3.14158 -0.00097 -0.00135 -3.14114 3.13950 -0.00030 0.00178 3.14158 -3.13748 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.007864 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.636207e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 9 8 9 13 11 12 35 6 7 8 25 7 26 27 28 29 10 30 11 31 32 33 34 15 16 36 14 18 17 19 37 38 39 40 41 42 20 22 21 43 23 44 21 45 46 24 47 24 48 49 1.4054 1.4969 1.257 1.4447 1.4157 1.4797 1.4901 1.0305 1.5505 1.5505 1.4838 1.0911 1.5183 1.093 1.0931 1.0932 1.0931 1.5255 1.1038 1.5431 1.1052 1.1069 1.1038 1.1177 1.5449 1.5424 1.1202 1.4416 1.3976 1.4479 1.4326 1.1059 1.1046 1.1048 1.1042 1.1075 1.1056 1.4348 1.4346 1.4303 1.0937 1.3977 1.0933 1.3946 1.0958 1.0954 1.3967 1.0967 1.4308 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 8 9 11 11 12 6 6 7 7 8 5 5 7 7 26 5 5 6 6 28 1 1 2 1 1 1 3 3 10 9 9 9 11 11 31 4 4 4 10 10 33 4 4 4 15 15 16 3 3 14 13 13 17 12 12 12 37 37 38 12 12 12 40 40 41 14 14 20 13 13 21 14 14 23 17 17 21 18 18 20 17 17 24 19 19 24 22 22 23 1 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 13 12 35 35 8 25 8 25 25 26 27 26 27 27 28 29 28 29 29 2 5 5 3 10 30 10 30 30 11 31 32 31 32 32 10 33 34 33 34 34 15 16 36 16 36 36 14 18 18 17 19 19 37 38 39 38 39 39 40 41 42 41 42 42 20 22 22 21 43 43 23 44 44 21 45 45 20 46 46 24 47 47 24 48 48 23 49 49 118.5766 120.5564 116.4836 110.9305 110.8611 117.3301 118.2053 117.529 118.4246 115.1523 116.4848 116.0813 119.1584 117.5532 115.6284 116.0889 116.5948 117.469 119.099 115.6594 123.7709 110.3008 125.9269 107.8752 107.7541 109.6289 107.086 112.1411 112.1591 111.3661 108.9822 108.1593 110.2573 110.2945 107.6795 110.6485 108.5665 113.1079 108.5501 108.9254 106.8826 110.5531 108.5982 110.7443 110.7897 108.0967 108.0332 113.8484 124.7347 121.4145 118.3313 122.2689 119.3997 110.4455 112.0151 109.8486 107.6734 108.9273 107.8337 110.7167 111.409 110.0617 107.8326 108.4103 108.312 119.5073 118.6004 121.8922 119.2948 121.6931 119.0114 120.5222 118.546 120.9308 120.1467 119.1661 120.6869 121.3026 118.438 120.2594 121.0009 118.5956 120.4035 120.3466 120.0345 119.6188 120.1299 120.1813 119.6887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 13 13 13 9 9 12 12 12 35 35 35 11 11 11 35 35 35 8 8 25 25 8 8 25 25 6 6 7 7 25 25 26 26 27 27 1 1 1 3 3 3 30 30 30 9 9 9 31 31 31 32 32 32 4 4 4 16 16 16 36 36 36 4 4 4 15 15 15 36 36 36 3 3 18 18 3 3 14 14 13 13 19 19 13 13 17 17 14 14 22 22 14 14 20 20 13 13 43 43 14 14 44 44 17 17 45 45 17 17 47 47 19 19 48 1 1 1 1 1 3 3 3 3 3 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 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 8 8 9 9 9 9 9 9 13 13 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 2 5 3 10 30 1 10 30 14 18 10 33 34 10 33 34 15 16 36 15 16 36 26 27 26 27 28 29 28 29 1 2 1 2 1 2 28 29 28 29 11 31 32 11 31 32 11 31 32 4 33 34 4 33 34 4 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 17 19 17 19 21 43 21 43 20 22 20 22 23 44 23 44 21 45 21 45 24 47 24 47 20 46 20 46 24 48 24 48 18 46 18 46 23 49 23 49 22 49 22 1.5784 -178.8358 119.7842 -124.9124 -2.591 -83.8747 160.3829 36.942 -179.3666 0.0794 167.0767 48.0501 -70.4006 -64.861 176.1125 57.6618 -75.4188 162.8374 44.3661 156.485 34.7412 -83.7301 -142.7336 -1.2965 2.3574 143.7945 1.5306 143.1902 -144.2718 -2.6122 146.4853 -33.9399 -146.5581 33.0167 0.3443 179.919 148.141 0.158 -0.0444 -148.0274 176.0896 -62.0576 54.7385 -68.0875 53.7653 170.5614 55.3423 177.1952 -66.0088 -61.8068 57.2297 173.2627 177.0827 -63.8808 52.1522 58.2913 177.3278 -66.6392 178.7176 58.7031 -61.1093 -60.8394 179.1461 59.3337 57.3526 -62.6619 177.5258 178.5083 -61.4946 58.6683 56.9092 176.9063 -62.9308 -61.3215 58.6756 178.8386 178.8659 -1.0442 -0.6006 179.4893 -178.8218 1.4772 0.5844 -179.1167 0.2382 -179.7425 -179.8491 0.1702 179.7613 -0.588 -0.1479 179.5028 0.1265 179.9756 -179.8935 -0.0444 -0.0595 179.9818 179.9603 0.0016 -0.2026 179.8577 179.5066 -0.4332 0.0119 179.8766 -179.6304 0.2343 -0.1513 179.7873 -179.998 -0.0594 -0.0763 -179.975 179.8816 -0.017 0.1018 180.0009 -179.7635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:15,16,24,23,21,22,20,19,18,6,7,10,11,12,17,5,14,13,9,8,4,2,3,1/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCCC3CCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s2s5;s1s3;s9;s4s10;s4;s3;s13;s12;s12;s14;s13;s14;s17;s18s20;s17;s19;s22s23;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s4;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313856 0.000000 2.370721 4.158798 0.000000 4.280640 4.306782 3.472927 0.000000 2.351155 2.365972 4.697821 6.169695 0.000000 2.962000 3.537288 4.989991 7.081700 1.500537 0.000000 3.547004 3.064274 5.758371 7.169577 1.500662 1.500557 0.000000 1.360809 1.222401 3.608233 4.702192 1.484934 2.573737 2.574343 0.000000 1.444921 2.780675 1.434633 2.964402 3.700387 4.337297 4.804168 2.397803 0.000000 2.412882 3.216493 2.396048 2.451110 4.342963 5.302964 5.634560 3.072775 1.537581 0.000000 3.788262 4.384198 2.895039 1.458607 5.815418 6.730488 7.031140 4.461069 2.547151 1.529073 0.000000 5.679554 5.725847 4.514765 1.455781 7.623188 8.501971 8.602637 6.153829 4.303863 3.753988 2.400089 0.000000 3.198344 4.783860 1.368704 4.072683 5.327691 5.333469 6.115700 4.300077 2.405584 3.616960 3.886731 4.926938 0.000000 4.556110 6.141838 2.417870 4.665513 6.712395 6.643760 7.487983 5.695372 3.657647 4.614960 4.505720 5.154816 1.404499 0.000000 6.062623 6.523836 4.365377 2.447264 8.211116 8.869378 9.160162 6.767347 4.618511 4.405685 3.079220 1.526156 4.458183 4.281551 0.000000 6.580172 6.135198 5.698419 2.434092 8.280213 9.206063 9.087607 6.804193 5.292045 4.855509 3.704781 1.525368 5.953970 6.223748 2.515574 0.000000 5.584348 7.000245 3.696596 5.687009 7.551172 7.295103 8.109235 6.605247 4.796145 5.891766 5.761723 6.050048 2.432998 1.415361 5.027984 6.910939 0.000000 3.168399 4.390859 2.368754 4.670684 4.861202 4.674702 5.335832 3.959153 2.777177 4.251723 4.751351 5.640658 1.395237 2.433007 5.311182 6.406467 2.808715 0.000000 5.201749 6.892048 2.849748 4.751230 7.483831 7.544008 8.439405 6.435234 4.185632 4.731316 4.344193 5.002433 2.450303 1.404354 3.991666 6.256953 2.432895 3.724156 0.000000 5.547537 6.716720 4.156901 6.117445 7.208280 6.807113 7.516385 6.367432 4.975092 6.286132 6.365251 6.636155 2.788803 2.433152 5.793663 7.296105 1.404550 2.414088 3.712267 0.000000 4.504636 5.511041 3.646806 5.675479 5.949480 5.548154 6.164426 5.165267 4.144411 5.591700 5.937510 6.455771 2.414085 2.808824 5.919334 7.064959 2.432982 1.391678 4.213105 1.395246 0.000000 6.899451 8.350283 4.850467 6.588662 8.920769 8.648705 9.503397 7.966411 6.040139 6.986975 6.654456 6.692433 3.712257 2.433067 5.442920 7.545407 1.404347 4.212993 2.788827 2.450065 3.723967 0.000000 6.592159 8.255815 4.244666 5.805487 8.859168 8.853254 9.779212 7.822489 5.568714 6.045669 5.481935 5.770969 3.724079 2.432752 4.514350 6.956116 2.808437 4.865699 1.395185 4.212917 5.060756 2.414043 0.000000 7.328681 8.902327 5.070102 6.640998 9.499949 9.343839 10.254786 8.496859 6.361992 7.052794 6.537058 6.570266 4.213088 2.808663 5.216621 7.567269 2.432658 5.060787 2.414175 3.723855 4.865584 1.395105 1.391801 0.000000 2.918809 2.942764 5.243721 6.584537 1.085167 2.217230 2.207394 2.172494 4.240016 4.554753 6.068815 8.032137 6.056191 7.413982 8.716213 8.739856 8.359939 5.762255 8.041580 8.128959 6.919309 9.698809 9.422547 10.171373 0.000000 3.716685 4.489220 5.654854 7.953675 2.221961 1.083220 2.222595 3.469456 5.131887 5.999054 7.463983 9.372074 6.044040 7.288314 9.713715 10.153716 7.951224 5.481648 8.111398 7.512542 6.323353 9.257410 9.389415 9.904278 2.500004 0.000000 2.828936 3.725335 4.470429 6.826941 2.236939 1.083266 2.219176 2.771391 4.031410 5.237720 6.549990 8.190681 4.575468 5.830411 8.392800 8.911253 6.359552 3.792709 6.832417 5.800522 4.552909 7.706519 8.093962 8.476705 3.118318 1.820245 0.000000 3.784923 2.940184 5.806783 6.973744 2.234504 2.220457 1.083160 2.768292 4.830281 5.781755 7.052420 8.359706 5.986652 7.338570 8.894411 8.701866 7.831524 5.040324 8.396442 7.111697 5.723522 9.232181 9.707287 10.078899 3.104019 3.098468 2.501901 0.000000 4.492971 3.864844 6.767228 8.085096 2.222662 2.222015 1.083164 3.470890 5.786265 6.485806 7.914832 9.525290 7.177128 8.548372 10.155681 9.974475 9.175808 6.412231 9.472867 8.568853 7.214784 10.566247 10.817605 11.311730 2.486273 2.509293 3.095784 1.820752 0.000000 2.093990 2.533969 2.099912 2.631515 3.987982 4.627426 4.840096 2.567832 1.098507 2.163300 2.797213 3.961510 2.548717 3.771564 4.325430 4.694662 4.702157 2.568524 4.493311 4.694026 3.788164 5.977180 5.812859 6.445427 4.677261 5.558795 4.250129 4.624522 5.854393 0.000000 2.638852 3.873444 2.643504 3.387805 4.464634 5.367354 5.884314 3.457795 2.162404 1.097872 2.146218 4.539624 4.001111 4.917357 5.079360 5.762905 6.274525 4.771838 4.847986 6.777761 6.140485 7.309696 6.136102 7.251778 4.482905 5.889385 5.382233 6.213903 6.665188 3.066367 0.000000 2.655113 2.664777 3.357046 2.740417 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2.503719 7.436069 5.441586 6.660266 7.568148 6.682819 8.608515 7.930724 8.826264 6.665914 8.444905 7.408829 6.547259 7.684905 3.004618 3.734762 2.566185 2.977911 2.480434 0.000000 6.324269 6.824433 5.180560 2.158188 8.459242 9.648869 9.362539 7.079566 4.919489 4.206985 2.711749 1.120206 5.899845 6.525517 2.171812 2.168779 7.531827 6.393984 6.546392 7.916498 7.406067 8.400312 7.522567 8.400062 8.708051 10.544176 9.507361 9.018370 10.097480 4.682156 4.867062 4.556787 2.835956 2.690191 2.623800 0.000000 7.008426 7.164563 5.362801 3.454758 9.080490 10.014474 10.064865 7.617602 5.530422 5.465706 4.152511 2.191667 5.478983 5.828504 1.105897 2.800140 6.414990 5.764338 6.091211 6.650110 6.348658 7.152005 6.852353 7.351029 9.448879 10.880227 9.640191 9.727357 10.960722 5.076365 6.168236 6.067954 3.728987 4.621239 4.227249 2.492344 0.000000 5.615271 6.214480 3.736872 2.769830 7.826748 8.854286 8.974579 6.426262 4.129948 4.097105 2.913274 2.210516 3.996348 4.304133 1.104629 3.516161 5.138492 4.595750 4.430042 5.612426 5.371630 5.919306 5.308925 5.996482 8.058702 9.636480 8.595909 8.801502 9.825820 3.941835 4.651375 4.908624 2.183740 3.540486 3.769416 2.550097 1.784643 0.000000 5.606199 5.493326 4.157398 2.755874 7.512992 8.334750 8.464394 6.040442 4.210341 4.541823 3.610526 2.183247 4.111282 4.752806 1.104850 2.778356 5.326951 4.137711 5.362494 5.329028 4.781877 6.332941 6.342643 6.779120 7.978457 9.212067 7.898221 8.124643 9.412509 3.567825 5.381802 5.122246 3.294646 4.445622 3.561931 3.093326 1.798989 1.785619 0.000000 7.544271 7.248134 6.621017 3.431781 9.345435 10.273552 9.999800 7.896688 6.208454 5.915072 4.675703 2.191612 6.968563 7.717330 2.771467 1.104189 8.409077 6.986163 8.113972 8.405274 7.740012 9.365694 9.084475 9.672682 9.853735 11.270483 9.906107 9.428133 10.845055 5.541355 6.820923 6.064915 4.866632 4.947794 3.571363 2.518493 2.574389 3.801248 3.098246 0.000000 6.759545 6.492590 6.340934 2.744691 8.430198 9.453313 8.950381 7.069183 5.589584 5.065856 4.031301 2.202839 6.960947 7.930022 3.513994 1.107463 8.823633 6.998461 8.301785 8.833973 7.992401 9.914677 9.435133 10.190193 8.918522 10.475020 9.216437 8.338508 9.695912 4.977124 6.004683 4.923857 4.614634 4.171813 2.374793 2.513077 3.804313 4.381489 3.811315 1.787364 0.000000 6.239326 5.602826 5.679109 2.700518 7.811816 8.637127 8.367967 6.374953 5.048787 5.031591 4.161802 2.184298 5.965577 6.955288 2.810744 1.105563 7.641629 5.747003 7.583132 7.447719 6.561194 8.785637 8.710881 9.263384 8.426598 9.661272 8.225765 7.748544 9.250838 4.198913 6.071785 5.068026 4.516265 4.730531 2.709471 3.093650 3.192576 3.820122 2.593240 1.792366 1.793911 0.000000 2.990269 2.348073 2.788670 4.481464 4.029060 4.465424 5.052076 2.802830 2.668278 4.137508 4.694396 5.328934 2.180701 3.476607 4.943460 5.916290 3.951588 1.093667 4.694023 3.438721 2.181511 5.386110 5.919282 6.210549 4.643598 5.238704 3.939650 4.981747 6.079045 2.120895 4.796031 4.571375 4.620004 5.794317 4.941430 6.287393 5.896770 4.866609 4.159126 6.710593 6.525215 5.276694 0.000000 4.454819 6.198236 2.409050 5.246199 6.499632 7.548147 8.016391 5.654397 3.747336 4.061924 4.208728 5.819471 2.736979 2.178227 5.229377 7.255622 3.470372 4.128975 1.093313 4.665191 4.910405 3.931252 2.172482 3.451915 6.223094 7.907146 7.617640 8.377041 8.657777 4.483789 3.683859 5.138082 3.365917 4.770642 6.093226 6.039587 6.000006 4.241514 5.352622 7.853640 7.864090 7.358712 4.851070 0.000000 6.671428 6.558315 5.346469 7.760274 7.549543 7.541097 8.672657 6.760833 6.272176 7.598800 7.770706 8.012822 3.934689 3.479729 6.847057 8.752739 2.189080 3.458143 4.672638 1.095850 2.169304 2.739289 4.926644 4.130303 7.885907 7.835856 6.904502 8.844387 9.624215 6.078087 7.919248 8.395095 7.112442 8.803971 8.550742 8.816011 7.348555 6.464881 6.093643 9.135714 9.682315 8.211671 4.342817 5.620668 0.000000 5.287774 4.458694 4.661224 6.528843 5.853956 5.735698 6.733060 4.972384 5.026721 6.484273 6.828816 6.998567 3.421799 3.944130 6.168370 7.464353 3.449142 2.176631 5.376618 2.164403 1.095410 4.668548 6.192824 5.897555 6.467979 6.262128 4.931100 6.709749 7.770247 4.528006 7.050792 7.024535 6.497943 7.941303 7.104575 7.981666 6.854547 6.088311 5.216031 8.011815 8.266474 6.718236 2.482330 5.986226 2.505909 0.000000 7.641069 8.207217 5.849735 8.556900 8.869016 9.111944 10.205318 8.126971 7.131722 8.190598 8.225917 8.696158 4.660893 3.468156 7.418760 9.724096 2.183333 4.926266 3.934663 2.729539 4.117077 1.096670 3.448951 2.168843 8.929709 9.283935 8.695923 10.525912 11.052005 7.246629 8.236721 9.167561 7.336387 9.091883 9.480562 9.250562 7.802749 6.730500 6.984498 10.022852 10.673929 9.437605 5.998209 5.027896 2.501737 4.829040 0.000000 6.853619 8.497467 4.820720 7.462602 8.693985 9.571100 10.236087 7.973508 6.220489 6.536521 6.480296 7.724888 4.678377 3.451417 6.840284 9.173476 3.949423 5.911080 2.164919 5.384104 6.191290 3.437232 1.095654 2.190217 8.346161 9.765628 9.595948 10.678435 10.854372 6.867196 6.088507 7.619826 5.497921 6.906249 8.386608 7.812672 7.323470 5.771043 7.015868 9.569531 9.891971 9.332627 6.848974 2.508054 6.004464 7.270911 4.347801 0.000000 8.138636 9.309029 6.119254 8.861482 9.684192 10.228325 11.167174 8.977909 7.556287 8.247224 8.183267 8.974187 5.384996 3.943821 7.785847 10.251071 3.457800 6.207859 3.440594 4.671243 5.893654 2.165725 2.191066 1.095764 9.495396 10.353333 10.042838 11.589587 11.891194 7.959261 8.013132 9.320866 7.174370 8.811745 9.833416 9.250605 8.127534 6.852003 7.698619 10.532679 11.129690 10.223868 7.287946 4.352024 4.834612 6.825423 2.502607 2.514981 0.000000 0.2180649 0.1760737 0.1187095 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= 279 279 279 280 280 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16169 LenP2D= 49317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.22D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.60002867143 -1055.64887910238 -0.048850430956 -1055.92256280054 -0.273683698161 -1054.92520380870 0.997358991845 -1056.00614477136 -1.080940962658 -1056.10117031372 -0.095025542369 -1056.10418422745 -0.003013913723 -1056.10440349257 -0.000219265120 -1056.10455028308 -0.000146790516 -1056.10456265074 -0.000012367661 -1056.10453959912 0.000023051627 -1056.10454004923 -0.000000450113 -1056.10453998191 0.000000067325 -1056.10454020350 -0.000000221595 -1056.10454023846 -0.000000034964 -1056.10454023948 -0.000000001015 -1056.10454023958 -0.000000000101 -1056.10454023958 -0.000000000001 -1056.10454024 18 1.052488836378e+03 -6.619538618150e+03 2.431783507439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24711894e-02 -2.70074533e-01 2.36521620e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 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 0.009345235 0.019585514 0.014303523 0.010591297 -0.040549555 -0.033134915 -0.006740020 -0.018274362 0.026645281 -0.001035900 0.007934064 0.000370454 0.004098569 -0.005877486 0.012042613 0.004491254 0.022534322 0.010950753 -0.015599125 0.001526678 -0.018392545 -0.028436249 0.025832984 0.014127064 0.011749215 -0.035503043 0.003827124 0.005626179 0.003394288 0.008585672 -0.012716040 0.008799458 0.004043211 0.009769444 -0.001784567 -0.017213112 -0.025884779 0.016927686 -0.028611914 -0.002146511 -0.010467940 0.015615629 0.007497842 -0.000814929 0.000609667 0.002400709 -0.002266408 -0.004798645 0.000683579 0.007592018 -0.008836372 -0.007017476 -0.001672687 0.002102574 0.013700806 -0.011262275 0.017584804 -0.012146058 0.011592427 -0.018635231 0.017547978 0.012223029 -0.011965419 0.022585518 0.000163246 0.005764017 -0.013330004 -0.014180626 0.014841818 0.012073326 0.015482750 -0.016904393 -0.001802100 -0.003753592 0.005924409 -0.001087946 0.005224506 0.005189647 0.007175797 0.001577028 0.000425303 0.001126421 -0.002752682 -0.006812752 -0.007045393 -0.000756717 -0.001185239 0.002148697 0.001713055 -0.005534073 -0.000504508 0.004228754 0.005424719 -0.004877808 -0.000047571 -0.006572993 0.005251468 0.003031374 -0.001762336 -0.000901086 -0.010128145 0.011165091 -0.009050670 -0.002407614 -0.006214479 0.002270478 -0.009211175 0.011506867 0.005677716 -0.004645865 -0.000647458 0.000830697 0.004022532 0.005653088 -0.002949846 0.003765450 -0.003357066 0.004565499 -0.003730755 -0.000886071 -0.006496031 -0.004362940 -0.000492847 -0.000598227 0.005107819 -0.003777553 -0.005773064 -0.003514028 0.004163661 -0.006141817 -0.001534934 0.001158926 0.004945594 0.002720309 -0.002121048 -0.003167570 0.002708008 -0.004427625 0.000145469 0.003825266 -0.004881729 0.002633668 -0.003185771 0.004892682 0.006515773 0.001173101 0.000247219 0.040549555 0.010962575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1056.14402146670 -1056.14404626750 -0.000024800801 -1056.14404623317 0.000000034329 -1056.14404632925 -0.000000096074 -1056.14404634191 -0.000000012663 -1056.14404634623 -0.000000004314 -1056.14404634637 -0.000000000145 -1056.14404634637 -0.000000000001 -1056.14404634642 -0.000000000046 -1056.14404635 9 1.050855219021e+03 -6.527466645145e+03 2.387084339302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.804374 -18.795165 -18.760538 -13.976584 -10.032085 -10.006662 -9.961820 -9.928814 -9.925461 -9.920229 -9.916971 -9.916441 -9.912268 -9.911638 -9.904434 -9.902444 -9.902083 -9.900877 -9.900815 -9.898551 -9.896646 -9.895863 -9.882475 -9.872725 -1.012258 -0.973174 -0.925329 -0.820880 -0.797540 -0.788390 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1.180121 1.181595 1.200553 1.209378 1.234917 1.237245 1.249049 1.272414 1.277540 1.305371 1.321506 1.346653 1.353147 1.379590 1.416643 1.474160 1.495582 1.536165 1.708082 1.765410 1.853343 22.272706 22.344596 22.471265 22.482249 22.511489 22.523131 22.571702 22.579612 22.596011 22.597704 22.618108 22.629515 22.638624 22.649117 22.667854 22.672523 22.699713 22.730678 22.772257 22.802426 31.515597 41.525521 41.565538 41.579845 29.114893 29.115140 29.116950 22.049086 15.957594 15.960174 15.955330 15.955986 15.961332 15.958766 15.957746 15.957411 15.953846 15.952692 15.955485 15.955545 15.955790 15.954512 15.955892 15.954453 15.953795 15.954429 15.956600 15.956742 2.430642 2.570212 2.830047 1.711957 1.502342 1.519543 1.542403 1.556422 1.574568 1.639005 1.637010 1.683577 1.675623 1.347164 1.709197 1.517508 1.494445 1.336164 1.504684 1.619936 1.389982 1.557899 1.332619 1.243951 1.332034 1.299332 1.187510 1.163402 1.337503 1.303338 2.011890 1.354851 1.127796 1.387060 1.329561 1.372464 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57.398806 57.384541 57.401506 57.400343 57.389304 57.378374 80.073153 105.846996 105.839776 105.843214 1.050855219021D+03 PT18215S 2017-09-14T06:09:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N 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 -0.210897 -0.201470 -0.261918 -0.290830 -0.255045 -0.489394 -0.505599 0.204638 0.021738 -0.506638 -0.410716 -0.009177 0.248907 0.153096 -0.674873 -0.736581 0.461312 -0.363141 -0.380086 -0.471114 -0.261219 -0.438714 -0.249981 -0.245610 0.272857 0.247011 0.244167 0.247710 0.250422 0.275756 0.233984 0.235422 0.233684 0.203940 0.250921 0.178116 0.200506 0.218886 0.232659 0.216226 0.207266 0.230845 0.256194 0.254877 0.240306 0.231060 0.243336 0.234304 0.232856 0.00000 -10.00666 -9.96182 -9.92881 -9.92546 -9.92023 -9.91697 -9.91644 -9.91227 -9.91164 -9.90443 -9.90244 -9.90208 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 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AuxInfo=1/0/N:15,16,24,23,21,22,20,19,18,6,7,10,11,12,17,5,14,13,9,8,4,2,3,1/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCCC3CCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s2s5;s1s3;s9;s4s10;s4;s3;s13;s12;s12;s14;s13;s14;s17;s18s20;s17;s19;s22s23;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s4;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000178091 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:15,16,24,23,21,22,20,19,18,6,7,10,11,12,17,5,14,13,9,8,4,2,3,1/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCCC3CCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s2s5;s1s3;s9;s4s10;s4;s3;s13;s12;s12;s14;s13;s14;s17;s18s20;s17;s19;s22s23;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s4;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18300.inp" -scrdir="/scratch/" chk=000178091-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 000178091 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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| 0.000159 0.000043 0.095804 0.024714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.914253e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2033.3830462953 290 676 290 88 88 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 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4.901245 6.367494 2.780176 5.762325 6.783186 7.649488 8.295682 5.933669 4.221312 4.822356 4.930132 6.218430 2.517094 1.432614 5.392291 7.582772 2.487071 3.793838 0.000000 5.638629 5.690783 4.250962 6.776574 6.689894 6.847565 7.887871 5.828296 5.195513 6.510872 6.720344 7.124326 2.838840 2.490321 6.041430 7.944843 1.434802 2.462398 3.794956 0.000000 4.751503 4.417086 3.774206 6.009436 5.666062 5.792523 6.751951 4.720921 4.376250 5.799962 6.123008 6.501228 2.440303 2.848895 5.618705 7.174784 2.452267 1.430255 4.281297 1.394648 0.000000 6.761986 7.537518 4.872313 7.679557 8.154095 8.551709 9.552009 7.374110 6.209912 7.195608 7.244504 7.888426 3.786694 2.478612 6.685935 9.007773 1.434640 4.292759 2.838000 2.508361 3.774468 0.000000 6.256325 7.704324 4.177772 6.995028 8.035826 8.819183 9.558900 7.267013 5.618437 6.156221 6.154170 7.285839 3.788252 2.457578 6.319358 8.665204 2.853826 4.933775 1.397664 4.288468 5.120275 2.450325 0.000000 7.078157 8.220651 5.053389 7.869622 8.655782 9.229016 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3.440693 2.145899 1.106946 2.188971 4.196179 4.582072 5.724869 5.027022 5.015795 7.023740 5.040814 5.891456 7.320455 6.466094 8.197969 7.237646 8.293406 4.513122 6.698437 6.147177 5.226647 5.847544 2.550764 1.786050 0.000000 4.130947 5.365349 2.596416 2.109019 6.479383 7.746614 7.685362 5.219374 2.739858 2.164161 1.103842 2.690000 3.595732 4.173642 2.801060 4.170111 5.446111 4.503436 4.035150 6.082094 5.685008 6.344776 5.181495 6.240208 6.515639 8.479974 7.744117 7.642314 8.386794 3.052816 2.529735 3.087745 0.000000 4.617519 5.877472 3.902146 2.176397 6.815626 8.224221 7.834213 5.671646 3.489658 2.179294 1.117682 2.930314 5.120349 5.838021 3.812100 4.166565 7.164652 5.920400 5.612794 7.753629 7.214961 8.080989 6.741728 7.905494 6.796249 8.998225 8.367016 7.719235 8.387652 3.827348 2.466601 2.562706 1.784451 0.000000 4.496430 4.677845 4.348942 1.030537 6.298189 7.482459 6.983165 4.979324 3.400137 2.748138 2.083471 2.091918 5.232500 6.335427 3.366316 2.503719 7.436069 5.441586 6.660266 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5.919307 5.308926 5.996482 8.058701 9.636480 8.595909 8.801502 9.825820 3.941835 4.651375 4.908624 2.183740 3.540486 3.769416 2.550097 1.784642 0.000000 5.606199 5.493325 4.157398 2.755874 7.512992 8.334750 8.464394 6.040441 4.210341 4.541822 3.610525 2.183247 4.111281 4.752806 1.104850 2.778356 5.326951 4.137712 5.362494 5.329028 4.781877 6.332942 6.342644 6.779120 7.978457 9.212067 7.898220 8.124643 9.412508 3.567825 5.381801 5.122245 3.294645 4.445621 3.561930 3.093326 1.798989 1.785619 0.000000 7.544271 7.248134 6.621017 3.431782 9.345436 10.273552 9.999801 7.896688 6.208455 5.915072 4.675704 2.191612 6.968563 7.717330 2.771467 1.104190 8.409078 6.986164 8.113972 8.405274 7.740012 9.365694 9.084476 9.672682 9.853735 11.270484 9.906107 9.428134 10.845056 5.541355 6.820923 6.064916 4.866632 4.947794 3.571363 2.518493 2.574390 3.801248 3.098246 0.000000 6.759545 6.492590 6.340935 2.744691 8.430199 9.453313 8.950381 7.069183 5.589584 5.065856 4.031301 2.202839 6.960947 7.930023 3.513994 1.107464 8.823634 6.998462 8.301785 8.833973 7.992401 9.914677 9.435133 10.190193 8.918522 10.475020 9.216437 8.338508 9.695912 4.977124 6.004682 4.923857 4.614635 4.171813 2.374793 2.513077 3.804314 4.381489 3.811315 1.787365 0.000000 6.239325 5.602825 5.679109 2.700518 7.811816 8.637126 8.367967 6.374952 5.048787 5.031590 4.161802 2.184298 5.965576 6.955288 2.810744 1.105562 7.641629 5.747003 7.583131 7.447718 6.561193 8.785636 8.710881 9.263383 8.426598 9.661272 8.225765 7.748544 9.250838 4.198912 6.071784 5.068026 4.516266 4.730531 2.709471 3.093651 3.192576 3.820122 2.593239 1.792367 1.793912 0.000000 2.990269 2.348073 2.788670 4.481464 4.029061 4.465424 5.052076 2.802830 2.668279 4.137508 4.694396 5.328934 2.180701 3.476607 4.943460 5.916289 3.951588 1.093668 4.694023 3.438720 2.181510 5.386110 5.919282 6.210549 4.643599 5.238705 3.939650 4.981747 6.079045 2.120895 4.796031 4.571375 4.620004 5.794317 4.941430 6.287393 5.896770 4.866609 4.159125 6.710593 6.525215 5.276693 0.000000 4.454819 6.198237 2.409051 5.246199 6.499633 7.548148 8.016391 5.654397 3.747337 4.061924 4.208728 5.819472 2.736980 2.178227 5.229378 7.255622 3.470372 4.128976 1.093313 4.665191 4.910404 3.931252 2.172482 3.451915 6.223094 7.907146 7.617640 8.377042 8.657777 4.483790 3.683859 5.138082 3.365917 4.770642 6.093227 6.039588 6.000006 4.241514 5.352622 7.853641 7.864090 7.358712 4.851071 0.000000 6.671428 6.558315 5.346469 7.760275 7.549544 7.541098 8.672658 6.760833 6.272176 7.598801 7.770706 8.012823 3.934689 3.479729 6.847057 8.752739 2.189079 3.458143 4.672638 1.095850 2.169305 2.739289 4.926644 4.130302 7.885908 7.835857 6.904502 8.844387 9.624215 6.078088 7.919248 8.395095 7.112442 8.803971 8.550742 8.816011 7.348555 6.464882 6.093644 9.135714 9.682315 8.211671 4.342817 5.620668 0.000000 5.287774 4.458694 4.661224 6.528844 5.853956 5.735698 6.733060 4.972384 5.026722 6.484273 6.828816 6.998568 3.421799 3.944130 6.168371 7.464353 3.449142 2.176631 5.376618 2.164403 1.095411 4.668548 6.192824 5.897555 6.467979 6.262128 4.931099 6.709749 7.770247 4.528007 7.050792 7.024535 6.497944 7.941303 7.104576 7.981667 6.854548 6.088312 5.216031 8.011816 8.266475 6.718236 2.482330 5.986226 2.505909 0.000000 7.641068 8.207217 5.849734 8.556900 8.869016 9.111943 10.205318 8.126971 7.131722 8.190598 8.225917 8.696158 4.660893 3.468155 7.418760 9.724095 2.183332 4.926265 3.934663 2.729539 4.117077 1.096670 3.448951 2.168843 8.929709 9.283935 8.695922 10.525912 11.052004 7.246629 8.236720 9.167560 7.336387 9.091883 9.480562 9.250562 7.802749 6.730499 6.984498 10.022852 10.673929 9.437604 5.998209 5.027896 2.501736 4.829040 0.000000 6.853619 8.497467 4.820720 7.462602 8.693985 9.571100 10.236087 7.973509 6.220489 6.536521 6.480296 7.724888 4.678377 3.451417 6.840284 9.173476 3.949424 5.911080 2.164919 5.384104 6.191289 3.437232 1.095655 2.190218 8.346161 9.765628 9.595948 10.678435 10.854372 6.867196 6.088507 7.619825 5.497920 6.906248 8.386608 7.812672 7.323469 5.771043 7.015868 9.569531 9.891971 9.332626 6.848974 2.508054 6.004464 7.270911 4.347802 0.000000 8.138636 9.309029 6.119254 8.861481 9.684192 10.228325 11.167173 8.977909 7.556287 8.247224 8.183266 8.974187 5.384996 3.943821 7.785847 10.251071 3.457800 6.207858 3.440594 4.671243 5.893653 2.165724 2.191065 1.095763 9.495396 10.353333 10.042837 11.589588 11.891194 7.959261 8.013132 9.320865 7.174369 8.811745 9.833415 9.250605 8.127534 6.852003 7.698619 10.532679 11.129690 10.223867 7.287946 4.352023 4.834612 6.825422 2.502608 2.514981 0.000000 C20H25NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:15,16,24,23,21,22,20,19,18,6,7,10,11,12,17,5,14,13,9,8,4,2,3,1/E:(1,2)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCCC3CCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s2s5;s1s3;s9;s4s10;s4;s3;s13;s12;s12;s14;s13;s14;s17;s18s20;s17;s19;s22s23;s5;s6;s6;s7;s7;s9;s10;s10;s11;s11;s4;s12;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2180649 0.1760737 0.1187095 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= 18915 NPrTT= 95845 LenC2= 16169 LenP2D= 49317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.22D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 279 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.68124548902 -1055.69330121599 -0.012055726969 -1055.95108829518 -0.257787079190 -1055.06309793048 0.887990364705 -1056.06327483647 -1.000176905992 -1056.13891191456 -0.075637078093 -1056.14347100717 -0.004559092609 -1056.14378862288 -0.000317615711 -1056.14388536289 -0.000096740007 -1056.14389844274 -0.000013079851 -1056.14397584161 -0.000077398872 -1056.14397604111 -0.000000199498 -1056.14397614296 -0.000000101854 -1056.14397630341 -0.000000160451 -1056.14397634312 -0.000000039708 -1056.14397634497 -0.000000001851 -1056.14397634506 -0.000000000086 -1056.14397634507 -0.000000000009 -1056.14397635 18 1.050855473143e+03 -6.527466930473e+03 2.387084434690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565408. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 5.20D+02 1.06D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.71D+02 4.54D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.84D-01 8.50D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.30D-04 1.92D-03. 86 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.77D-08 1.31D-05. 5 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.78D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.26D-15 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 682 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.407 -6.777 199.936 -18.095 -21.825 221.114 500.095 -31.020 297.048 -63.073 -64.988 473.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6036.400S 2017-09-14T06:35:08.000+02:00 -18.80437 -18.79516 -18.76054 -13.97656 -10.03208 -10.00665 -9.96183 -9.92881 -9.92545 -9.92021 -9.91697 -9.91644 -9.91228 -9.91164 -9.90442 -9.90245 -9.90209 -9.90088 -9.90082 -9.89855 -9.89666 -9.89587 -9.88247 -9.87273 -1.01226 -0.97317 -0.92533 -0.82087 -0.79754 -0.78840 -0.74133 -0.72552 -0.69539 -0.67674 -0.66783 -0.64258 -0.63555 -0.61245 -0.58955 -0.56163 -0.55426 -0.54960 -0.54130 -0.52077 -0.51281 -0.50419 -0.48475 -0.47599 -0.45944 -0.44337 -0.43732 -0.43230 -0.42509 -0.41902 -0.40845 -0.40164 -0.39413 -0.38922 -0.38274 -0.37546 -0.37084 -0.36381 -0.35842 -0.35391 -0.35278 -0.34584 -0.33619 -0.33125 -0.32908 -0.32650 -0.32114 -0.31579 -0.30907 -0.30266 -0.29533 -0.29456 -0.29245 -0.28387 -0.28074 -0.27542 -0.27313 -0.26738 -0.26093 -0.23607 -0.22785 -0.21702 -0.17963 -0.16777 -0.06139 -0.05130 -0.03656 0.00201 0.04762 0.06016 0.06463 0.07811 0.08365 0.09131 0.09325 0.10274 0.10411 0.10675 0.10929 0.11303 0.11538 0.11899 0.11996 0.13008 0.13342 0.13710 0.14018 0.14392 0.14509 0.15187 0.15438 0.16447 0.16607 0.17326 0.17422 0.18140 0.18234 0.18913 0.19132 0.19313 0.20174 0.20286 0.20986 0.21447 0.21634 0.21700 0.22756 0.22881 0.23826 0.24014 0.24564 0.24942 0.25360 0.25601 0.26802 0.27063 0.27287 0.27675 0.27893 0.28383 0.28635 0.28980 0.29199 0.29684 0.30801 0.31526 0.32137 0.33251 0.33625 0.33848 0.34066 0.34810 0.35010 0.35323 0.35793 0.36055 0.36476 0.37018 0.37656 0.37881 0.38780 0.38947 0.39089 0.39693 0.40209 0.40453 0.40592 0.41106 0.41655 0.42379 0.42781 0.42925 0.43165 0.43846 0.44174 0.44560 0.44979 0.45358 0.46436 0.46789 0.48249 0.49261 0.49836 0.50226 0.51387 0.52562 0.54106 0.54845 0.57292 0.58313 0.59005 0.59452 0.60445 0.62017 0.63882 0.64688 0.66205 0.69694 0.70936 0.71601 0.73911 0.74617 0.75663 0.76821 0.78218 0.78917 0.80714 0.82504 0.83215 0.84136 0.86090 0.87518 0.88722 0.89509 0.90892 0.92519 0.92935 0.93489 0.94466 0.95926 0.96790 0.97813 0.99009 0.99607 1.00165 1.01352 1.02394 1.03646 1.04228 1.05018 1.06422 1.06948 1.07576 1.09245 1.10206 1.11062 1.12357 1.13636 1.14103 1.15231 1.15984 1.18014 1.18158 1.20057 1.20938 1.23492 1.23725 1.24906 1.27240 1.27754 1.30536 1.32150 1.34664 1.35316 1.37959 1.41665 1.47417 1.49558 1.53617 1.70810 1.76541 1.85336 22.27270 22.34460 22.47127 22.48224 22.51150 22.52313 22.57170 22.57961 22.59602 22.59770 22.61810 22.62951 22.63863 22.64912 22.66785 22.67254 22.69971 22.73067 22.77225 22.80242 31.51562 41.52552 41.56554 41.57985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N 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 -0.262234 -0.271301 -0.280795 -0.330898 -0.338770 -0.464149 -0.469603 0.319235 0.008485 -0.468858 -0.382644 -0.015757 0.306279 0.121034 -0.659278 -0.719254 0.435240 -0.395333 -0.373722 -0.459198 -0.260862 -0.424392 -0.238546 -0.240403 0.275171 0.249073 0.261339 0.260760 0.249055 0.271219 0.230656 0.209558 0.232568 0.202143 0.248195 0.179976 0.200293 0.216899 0.223974 0.216142 0.205300 0.227787 0.289888 0.265492 0.236215 0.226372 0.236433 0.225912 0.225301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.262234 -0.271301 -0.280795 -0.082703 -0.063599 0.046263 0.040211 0.319235 0.279704 -0.028644 0.052067 0.164220 0.306279 0.121034 -0.018112 -0.070025 0.435240 -0.105445 -0.108230 -0.222983 -0.034490 -0.187959 -0.012633 -0.015101 0.00000 -5.54223228e-01 2.94492291e-01 -4.86355078e-01 2.89406730e+02 -6.77741069e+00 1.99936096e+02 -1.80954110e+01 -2.18254837e+01 2.21113975e+02 -21.7333 -12.9003 -4.5220 -0.0008 -0.0004 0.0001 5.0850 11.6093 20.4483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2777 8.3449 20.4191 22.6586 32.1762 43.2465 60.8810 91.7890 92.8136 110.5874 138.1297 145.5127 171.3205 182.2249 186.5036 215.8254 227.8304 237.7872 247.5330 264.1268 270.4386 286.1541 342.7548 378.2724 400.1209 411.0323 421.4522 448.6794 464.8391 471.2505 492.1936 510.0376 534.8573 555.9669 572.4448 616.6433 639.4777 643.7829 650.8933 695.4812 715.4413 745.3023 775.3033 782.5971 783.5515 802.2787 803.0054 809.4408 812.9237 825.0516 835.2972 878.2196 882.6383 891.1922 902.1023 906.6488 915.1539 935.3871 949.1150 964.6915 966.1476 977.8853 979.8709 994.8021 1021.5098 1040.5657 1050.0792 1063.7658 1083.2581 1084.0863 1089.5849 1100.3189 1100.6265 1112.1092 1123.8624 1138.3177 1147.1667 1164.5267 1171.0167 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