Gaussian 09 GINC-KIMIK2034 CBGUSER 000198092 EM64L-G09RevD.01 6-Nov-2017 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 302.2254999999998 0 1 AuxInfo=1/0/N:16,18,14,20,21,22,23,17,12,11,7,8,9,10,19,24,13,15,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:47O1NNNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s3s8;s2;s4s11;s3s5;s13;s1s4;s14;s5;s16s17;s15;s19;s19;s20;s21;s6s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s16;s17;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1825.inp" -scrdir="/scratch/" chk=000198092.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 000198092 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 15 7 8 11 9 10 13 12 15 37 13 17 24 46 47 9 25 26 10 27 28 29 30 31 32 12 33 34 35 36 14 16 38 19 18 39 18 40 41 20 21 22 42 23 43 24 44 24 45 1.2219 1.5002 1.5 1.498 1.4945 1.4953 1.4083 1.4792 1.3991 1.0118 1.3816 1.3549 1.4048 1.008 1.0077 1.541 1.1129 1.1125 1.5416 1.112 1.1114 1.1129 1.1141 1.1126 1.1155 1.546 1.1117 1.11 1.1115 1.1179 1.4233 1.3896 1.0859 1.4901 1.4005 1.0906 1.4018 1.097 1.0835 1.4059 1.4022 1.3895 1.0939 1.3908 1.0911 1.4152 1.0864 1.4152 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 12 12 15 13 24 24 46 2 2 2 9 9 25 2 2 2 10 10 27 3 3 3 7 7 29 3 3 3 8 8 31 2 2 2 12 12 33 4 4 4 11 11 35 3 3 5 13 13 16 1 1 4 14 14 18 5 5 18 16 16 17 15 15 20 19 19 22 19 19 23 20 20 24 21 21 24 6 6 22 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 8 11 11 10 13 13 15 37 37 17 46 47 47 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 5 14 14 16 38 38 4 19 19 18 39 39 18 40 40 17 41 41 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 22 23 23 109.4065 110.9409 111.1642 112.1008 118.1049 118.3525 120.811 117.2903 121.8653 118.1568 117.9166 117.9782 113.555 109.139 108.5262 112.9489 109.2781 109.9141 106.9548 109.5194 112.9151 108.4331 109.7386 108.7137 107.4129 109.2334 109.8807 110.8649 109.3382 109.9171 107.58 109.4818 111.0135 109.3591 110.4136 109.4306 107.0978 107.3618 113.6119 109.6836 110.0359 109.6866 106.4417 110.505 109.6649 109.2138 110.4078 110.0726 106.9015 117.0777 121.397 121.3114 118.7621 120.4533 120.7731 120.5476 124.097 115.3303 120.2014 119.8886 119.91 123.4104 115.3262 121.2609 118.1401 121.0378 120.822 118.1311 122.0597 119.767 120.585 119.2595 120.1543 120.5918 120.0349 119.3675 119.4697 120.0963 120.4333 119.4887 120.1431 120.3667 119.921 119.9131 120.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 15 15 15 37 37 37 12 12 37 37 17 17 13 13 46 46 47 47 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 3 3 5 5 13 13 38 38 1 1 4 4 14 14 39 39 5 5 40 40 15 15 21 21 15 15 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 15 15 15 15 13 13 17 17 24 24 24 24 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 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 25 26 9 25 26 10 27 28 10 27 28 12 33 34 12 33 34 7 29 30 7 29 30 8 31 32 8 31 32 5 14 5 14 11 35 36 11 35 36 1 19 1 19 3 14 18 40 22 23 22 23 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 4 35 36 4 35 36 4 35 36 16 38 16 38 18 39 18 39 20 21 20 21 17 41 17 41 16 41 16 41 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 6 23 6 23 6 22 6 22 -61.8233 179.1731 60.7565 175.1744 56.1707 -62.2458 61.224 -61.3834 179.7115 -175.9063 61.4863 -57.4188 -82.8657 39.0338 158.0101 155.1521 -82.9483 36.0279 -57.5626 -177.5037 63.7095 159.5036 39.5625 -79.2243 56.8964 -65.2596 176.7845 -160.2704 77.5736 -40.3823 152.7632 -32.4852 12.1514 -173.097 -95.6799 142.3828 25.5436 82.258 -39.6793 -156.5185 -3.424 178.3251 178.7338 0.483 173.121 -1.6354 1.1215 -179.4414 20.1952 -163.1261 162.7161 -20.6052 59.172 179.4463 -62.6737 177.7067 -62.019 55.861 -65.2092 55.0652 172.9451 -57.8961 64.6182 -177.7405 66.5823 -170.9034 -53.262 -176.2092 -53.6949 63.9464 179.6979 -58.8031 58.9852 55.593 177.0919 -65.1198 -61.1799 60.3191 178.1074 -173.2144 5.5661 1.3152 -179.9043 -0.4321 179.5822 -179.2085 0.8057 -44.6459 132.9846 133.535 -48.8346 -0.0771 -179.9711 179.9086 0.0146 -0.2729 179.6213 -179.6777 0.2165 178.9651 -0.634 1.2784 -178.3206 -178.5209 0.6005 -0.9281 178.1933 -0.4936 179.1955 179.1019 -1.209 -0.1943 -179.7611 -179.3215 1.1116 176.0359 -0.6371 -3.6521 179.6749 -175.6928 0.9805 3.8731 -179.4536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 13291 LenP2D= 41172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.46D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00095 0.00299 0.00490 0.00524 0.00579 0.00765 0.00800 0.00918 0.01033 0.01388 0.01627 0.01652 0.01702 0.01751 0.01857 0.01907 0.01946 0.01983 0.02032 0.02058 0.02066 0.02070 0.02104 0.02117 0.02121 0.02155 0.02156 0.02163 0.02169 0.02571 0.02914 0.04004 0.04106 0.04381 0.04563 0.04747 0.04885 0.05336 0.05358 0.05446 0.05618 0.06026 0.06128 0.07835 0.08705 0.08836 0.08846 0.08901 0.09047 0.09158 0.09493 0.09963 0.12313 0.12577 0.12643 0.14848 0.15798 0.15882 0.15963 0.15998 0.15999 0.16000 0.16006 0.16013 0.16014 0.16064 0.16114 0.16562 0.18088 0.21016 0.21727 0.21988 0.22005 0.22340 0.22424 0.22991 0.23463 0.23928 0.24308 0.24661 0.24985 0.25170 0.26261 0.27214 0.28174 0.28316 0.28529 0.30416 0.30760 0.31630 0.31905 0.32048 0.32191 0.32292 0.32328 0.32349 0.32381 0.32423 0.32444 0.32466 0.32555 0.32682 0.33334 0.34010 0.34210 0.34400 0.34568 0.34752 0.34802 0.35174 0.35239 0.35251 0.35452 0.35713 0.38931 0.40957 0.41350 0.42234 0.43610 0.44040 0.44237 0.44575 0.45064 0.45386 0.45747 0.45889 0.46329 0.46390 0.46577 0.47720 0.49469 0.51059 0.53200 0.85066 RFO step: Lambda=-7.38089680D-09. 1 2 3 0.00350835 0.00000435 0.00000000 0.00000132 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.41334 2.80345 2.80550 2.79881 2.78386 2.79449 2.63585 2.77777 2.62815 1.92557 2.60495 2.56875 2.63101 1.91972 1.91960 2.91395 2.08633 2.11568 2.90657 2.11537 2.08974 2.08068 2.10068 2.10024 2.07955 2.93124 2.10836 2.09154 2.08626 2.08475 2.71329 2.65551 2.06464 2.83226 2.67925 2.07108 2.66651 2.07342 2.06618 2.68481 2.68601 2.64970 2.06939 2.65647 2.07393 2.69787 2.07286 2.69623 2.07277 1.91591 1.96573 1.99302 1.99159 2.16237 2.10913 2.10948 2.07785 2.09513 2.07464 2.10787 2.11186 2.06345 1.93172 1.91287 1.93677 1.90538 1.90049 1.87550 1.92146 1.95063 1.89912 1.90350 1.90131 1.88694 1.92923 1.92786 1.92302 1.89157 1.90103 1.89026 1.93385 1.90937 1.87858 1.89565 1.94686 1.89904 1.93263 1.96072 1.89391 1.89334 1.90947 1.87242 1.96553 1.91371 1.87290 1.91461 1.90610 1.88911 2.02885 2.14716 2.10715 2.07653 2.12300 2.08358 2.10560 2.12969 2.04776 2.09885 2.08339 2.10092 2.16524 2.01130 2.10664 2.04374 2.12814 2.11126 2.05159 2.17391 2.05759 2.12055 2.05185 2.11078 2.11739 2.11231 2.05300 2.10165 2.09456 2.08697 2.10197 2.09351 2.08766 2.10804 2.10807 2.06706 -1.04710 3.13361 1.06500 2.99446 0.89199 -1.17662 1.04995 -1.06826 3.13245 -3.00673 1.15824 -0.92424 -1.43134 0.68862 2.75588 2.65115 -1.51207 0.55518 -0.90471 -2.99809 1.19733 2.45001 0.35663 -1.73113 0.91573 -1.17377 3.04868 -2.43182 1.76188 -0.29887 3.09021 -0.05943 0.17543 -2.97421 -1.53547 2.61068 0.56263 1.64697 -0.49007 -2.53811 -0.03680 3.12226 3.06355 -0.06058 3.11391 -0.01983 0.00337 -3.14052 0.00366 -3.13177 3.14055 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0.00004 0.00003 -0.00006 0.00003 -0.00006 0.00008 0.00002 0.00003 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00007 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00007 -0.00024 -0.00005 0.00010 -0.00023 -0.00015 -0.00017 0.00002 0.00016 0.00001 0.00002 0.00001 -0.00003 0.00007 0.00003 -0.00009 0.00007 0.00002 -0.00010 -0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00002 0.00006 -0.00003 0.00010 -0.00016 0.00009 -0.00006 0.00002 0.00003 -0.00001 0.00005 0.00004 -0.00012 0.00000 -0.00008 0.00007 -0.00009 0.00012 -0.00001 -0.00001 -0.00002 0.00003 0.00021 -0.00014 -0.00008 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00010 0.00000 0.00010 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 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-0.00008 -0.00014 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00007 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00006 -0.00002 -0.00013 -0.00001 -0.00013 -0.00001 0.00013 0.00001 0.00009 -0.00004 2.41342 2.80347 2.80553 2.79882 2.78386 2.79448 2.63588 2.77781 2.62814 1.92557 2.60496 2.56875 2.63100 1.91972 1.91960 2.91391 2.08634 2.11568 2.90651 2.11537 2.08975 2.08072 2.10069 2.10026 2.07957 2.93131 2.10836 2.09155 2.08627 2.08471 2.71331 2.65550 2.06463 2.83214 2.67924 2.07108 2.66650 2.07342 2.06618 2.68483 2.68602 2.64968 2.06940 2.65645 2.07394 2.69787 2.07286 2.69625 2.07276 1.91584 1.96549 1.99297 1.99169 2.16214 2.10898 2.10930 2.07787 2.09530 2.07465 2.10789 2.11187 2.06342 1.93179 1.91290 1.93668 1.90545 1.90052 1.87539 1.92145 1.95058 1.89913 1.90355 1.90132 1.88692 1.92928 1.92783 1.92312 1.89142 1.90112 1.89020 1.93387 1.90940 1.87857 1.89570 1.94690 1.89892 1.93263 1.96063 1.89398 1.89325 1.90958 1.87241 1.96552 1.91369 1.87293 1.91481 1.90596 1.88903 2.02886 2.14716 2.10714 2.07653 2.12299 2.08360 2.10550 2.12969 2.04785 2.09886 2.08340 2.10090 2.16523 2.01129 2.10666 2.04374 2.12813 2.11128 2.05160 2.17392 2.05758 2.12057 2.05179 2.11082 2.11739 2.11228 2.05303 2.10164 2.09457 2.08698 2.10198 2.09353 2.08764 2.10806 2.10805 2.06706 -1.04711 3.13345 1.06501 2.99477 0.89214 -1.17631 1.05008 -1.06815 3.13259 -3.00702 1.15793 -0.92451 -1.43141 0.68838 2.75562 2.65142 -1.51197 0.55527 -0.90437 -2.99758 1.19788 2.45184 0.35864 -1.72909 0.91553 -1.17405 3.04852 -2.43347 1.76013 -0.30047 3.08951 -0.06007 0.17629 -2.97329 -1.53507 2.61083 0.56287 1.64706 -0.49023 -2.53819 -0.03688 3.12221 3.06378 -0.06032 3.11398 -0.01982 0.00339 -3.14046 0.00449 -3.13107 3.13992 0.00436 0.95973 3.07467 -1.15562 3.06678 -1.10146 0.95144 -1.17368 0.94127 2.99416 -0.97188 1.12589 -3.06447 1.17419 -3.01122 -0.91840 -3.05306 -0.95529 1.13753 2.95865 -1.18788 0.87985 0.79962 2.93627 -1.27918 -1.23773 0.89892 2.96665 -3.11098 0.04329 0.02228 -3.10664 -0.00816 -3.14129 3.12105 -0.01208 -0.21278 2.91372 2.91106 -0.24563 -0.00735 -3.13889 3.12569 -0.00585 0.01027 -3.14128 -3.12895 0.00269 -3.13761 0.00656 0.01805 -3.12097 -3.14008 -0.03269 -0.01363 3.09377 -0.00812 3.13491 3.13081 -0.00935 -0.00066 3.13114 -3.10918 0.02262 3.14097 -0.00652 -0.00206 3.13364 -3.13665 0.01084 0.01470 -3.12099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.012453 0.003510 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.435482e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 15 7 8 11 9 10 13 12 15 37 13 17 24 46 47 9 25 26 10 27 28 29 30 31 32 12 33 34 35 36 14 16 38 19 18 39 18 40 41 20 21 22 42 23 43 24 44 24 45 1.2771 1.4835 1.4846 1.4811 1.4732 1.4788 1.3948 1.4699 1.3908 1.019 1.3785 1.3593 1.3923 1.0159 1.0158 1.542 1.104 1.1196 1.5381 1.1194 1.1058 1.1011 1.1116 1.1114 1.1005 1.5511 1.1157 1.1068 1.104 1.1032 1.4358 1.4052 1.0926 1.4988 1.4178 1.096 1.4111 1.0972 1.0934 1.4207 1.4214 1.4022 1.0951 1.4057 1.0975 1.4277 1.0969 1.4268 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 10 12 12 15 13 24 24 46 2 2 2 9 9 25 2 2 2 10 10 27 3 3 3 7 7 29 3 3 3 8 8 31 2 2 2 12 12 33 4 4 4 11 11 35 3 3 5 13 13 16 1 1 4 14 14 18 5 5 18 16 16 17 15 15 20 19 19 22 19 19 23 20 20 24 21 21 24 6 6 22 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 8 11 11 10 13 13 15 37 37 17 46 47 47 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 5 14 14 16 38 38 4 19 19 18 39 39 18 40 40 17 41 41 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 22 23 23 109.7736 112.6278 114.1918 114.1097 123.895 120.8443 120.8642 119.0521 120.0423 118.8679 120.7719 121.0008 118.2268 110.6795 109.5995 110.9689 109.1702 108.8903 107.458 110.0915 111.7627 108.8115 109.0628 108.9372 108.1135 110.5366 110.4584 110.1807 108.3792 108.9211 108.3042 110.8017 109.3986 107.6348 108.6129 111.547 108.8071 110.7317 112.3408 108.5129 108.4802 109.4043 107.2818 112.6167 109.6473 107.3093 109.6989 109.2113 108.238 116.2447 123.0229 120.7307 118.9765 121.6392 119.3804 120.6421 122.0221 117.3279 120.255 119.3692 120.374 124.0592 115.2391 120.7016 117.0975 121.9336 120.9664 117.5473 124.5559 117.8913 121.4986 117.5626 120.9387 121.3175 121.0263 117.6285 120.4158 120.0093 119.5749 120.4342 119.9491 119.6144 120.7817 120.7837 118.4338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 15 15 15 37 37 37 12 12 37 37 17 17 13 13 46 46 47 47 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 3 3 5 5 13 13 38 38 1 1 4 4 14 14 39 39 5 5 40 40 15 15 21 21 15 15 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 15 15 15 15 13 13 17 17 24 24 24 24 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 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 25 26 9 25 26 10 27 28 10 27 28 12 33 34 12 33 34 7 29 30 7 29 30 8 31 32 8 31 32 5 14 5 14 11 35 36 11 35 36 1 19 1 19 3 14 18 40 22 23 22 23 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 4 35 36 4 35 36 4 35 36 16 38 16 38 18 39 18 39 20 21 20 21 17 41 17 41 16 41 16 41 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 6 23 6 23 6 22 6 -59.9942 179.5429 61.0203 171.5701 51.1072 -67.4155 60.1578 -61.2067 179.4762 -172.2732 66.3624 -52.9548 -82.0098 39.4551 157.9002 151.8997 -86.6354 31.8097 -51.836 -171.7779 68.6022 140.3755 20.4336 -99.1863 52.4674 -67.2518 174.6764 -139.3328 100.948 -17.1237 177.056 -3.4052 10.0515 -170.4097 -87.9758 149.5809 32.2366 94.3645 -28.0788 -145.4231 -2.1085 178.8923 175.5282 -3.471 178.414 -1.1362 0.1933 -179.9384 0.2098 -179.4371 179.9405 0.2936 55.0004 176.1837 -66.1878 175.7188 -63.0979 54.5307 -67.2379 53.9454 171.5739 -55.682 64.5068 -175.578 67.2805 -172.5307 -52.6155 -174.9237 -54.7349 65.1803 169.6847 -67.901 50.5744 45.972 168.3862 -73.1384 -70.7596 51.6547 170.1301 -178.2417 2.4856 1.2771 -177.9956 -0.4667 -179.9832 178.8226 -0.6938 -12.209 166.9234 166.7754 -14.0922 -0.4234 -179.8507 179.0882 -0.3391 0.5903 -179.9766 -179.2712 0.1619 -179.7724 0.3758 1.036 -178.8158 -179.9127 -1.8743 -0.783 177.2554 -0.4664 179.6158 179.3804 -0.5374 -0.0365 179.3997 -178.1392 1.297 179.9716 -0.3734 -0.1103 179.5448 -179.7245 0.6204 0.8374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2254999999998 AuxInfo=1/0/N:16,18,14,20,21,22,23,17,12,11,7,8,9,10,19,24,13,15,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:47O1NNNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s3s8;s2;s4s11;s3s5;s13;s1s4;s14;s5;s16s17;s15;s19;s19;s20;s21;s6s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s16;s17;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.593868 0.000000 6.957707 2.885618 0.000000 2.277810 3.772475 6.602591 0.000000 9.328683 5.052177 2.379866 8.824178 0.000000 6.442756 10.034829 12.778172 6.436217 15.004756 0.000000 4.495995 1.500216 2.475022 4.427765 4.854227 10.516571 0.000000 5.878644 1.500016 2.479921 4.915710 4.202662 10.928879 2.448701 0.000000 5.901613 2.478162 1.494545 5.804196 3.694598 12.011260 1.541009 2.906071 0.000000 7.029136 2.484318 1.495303 6.196515 2.761862 12.382915 2.907234 1.541593 2.480166 0.000000 3.568935 1.497977 4.296694 2.486063 6.456139 8.575690 2.470013 2.473156 3.819905 3.826822 0.000000 2.787228 2.452825 5.239810 1.479219 7.457181 7.907192 3.139199 3.759616 4.406864 4.882405 1.546041 0.000000 8.252113 4.284209 1.408330 7.992373 1.381636 14.167115 3.761908 3.769917 2.490012 2.493886 5.705012 6.610013 0.000000 8.620238 5.186137 2.469323 8.700767 2.445092 14.779038 4.298714 4.936464 2.942181 3.815871 6.556310 7.329415 1.423266 0.000000 1.221926 4.640688 7.295002 1.399104 9.612600 5.693478 4.926840 5.834868 6.373896 7.113094 3.373240 2.503137 8.656665 9.197671 0.000000 9.990809 6.527980 3.717717 10.085380 2.810330 16.152947 5.685345 6.149176 4.319809 4.912853 7.910728 8.708643 2.420764 1.389628 10.583790 0.000000 10.560416 6.381998 3.613894 10.151044 1.354891 16.318039 6.068753 5.543703 4.815070 4.115935 7.788191 8.775292 2.347628 2.760944 10.901733 2.403853 0.000000 10.907949 7.061504 4.182537 10.766543 2.427438 16.902446 6.466850 6.423895 5.116394 5.052535 8.474565 9.377928 2.779264 2.418814 11.389459 1.400544 1.401816 0.000000 2.398921 5.985404 8.692515 2.441654 10.980885 4.204061 6.364442 7.061189 7.835433 8.423188 4.606675 3.828387 10.068732 10.640416 1.490070 12.023453 12.282201 12.807320 0.000000 2.971487 7.122157 9.753011 3.587049 12.086271 3.704296 7.342612 8.299452 8.764844 9.595883 5.831386 4.880741 11.097137 11.555195 2.484385 12.933920 13.365029 13.803872 1.405869 0.000000 3.549463 6.381297 9.129941 3.009775 11.318243 3.705429 6.966736 7.224800 8.468138 8.688540 4.900717 4.433620 10.527626 11.225738 2.530758 12.595420 12.637405 13.271717 1.402239 2.429034 0.000000 4.320906 8.384682 11.055034 4.767332 13.370561 2.441195 8.668751 9.488656 10.113906 10.838715 7.030571 6.147089 12.412264 12.896613 3.771938 14.274467 14.659282 15.126865 2.427994 1.389519 2.809262 0.000000 4.740271 7.760276 10.504656 4.347690 12.674529 2.441103 8.350028 8.556229 9.856056 10.037580 6.273670 5.797102 11.901360 12.599498 3.803487 13.965528 13.993226 14.638415 2.426031 2.808185 1.390803 2.452171 0.000000 5.055482 8.669187 11.401919 5.076548 13.647805 1.404794 9.121101 9.607407 10.612614 11.043151 7.223231 6.537498 12.787661 13.386020 4.290450 14.762096 14.957579 15.523220 2.801164 2.422452 2.423798 1.415171 1.415178 0.000000 3.756843 2.133119 3.438156 4.009899 5.791019 10.014623 1.112905 3.410825 2.178461 3.911330 2.671211 2.781076 4.621907 4.954000 4.339371 6.334571 6.959769 7.241737 5.819603 6.649180 6.613927 8.013630 7.984556 8.609940 0.000000 4.546650 2.188558 2.768855 4.766108 5.054124 10.467789 1.112492 2.748010 2.186369 3.337890 2.787422 3.701227 3.956225 4.384411 5.059754 5.723174 6.202428 6.534267 6.418350 7.411005 6.944261 8.691648 8.292778 9.089386 1.788378 0.000000 5.977857 2.187585 2.783204 5.239175 4.406005 10.895298 2.752274 1.111998 3.350240 2.184251 2.784649 4.262179 3.974616 5.053146 5.985383 6.218617 5.670907 6.500023 7.137900 8.401368 7.208399 9.544318 8.502696 9.594660 3.763705 2.583511 0.000000 6.250338 2.130617 3.435342 4.903517 4.816318 10.764941 3.408778 1.111397 3.899239 2.170511 2.683246 3.895041 4.623062 5.886061 5.988760 7.036258 6.142757 7.164799 7.086836 8.384741 7.089996 9.498099 8.367407 9.494374 4.243062 3.763989 1.792045 0.000000 6.187325 3.443034 2.145541 6.463712 4.019790 12.481341 2.179214 3.903487 1.112870 3.441484 4.637851 5.133987 2.658465 2.529759 6.839062 3.872150 4.922987 4.914763 8.306338 9.129275 9.034446 10.490646 10.407579 11.079110 2.521042 2.485121 4.158331 4.946678 0.000000 6.129457 2.750000 2.158903 5.855589 3.994252 12.197069 2.187588 3.342010 1.114068 2.783392 4.108515 4.393547 2.944535 3.402707 6.537275 4.681928 5.083655 5.413999 8.010042 8.886583 8.705022 10.249536 10.092406 10.801325 2.490060 3.106965 4.052828 4.142894 1.796821 0.000000 7.306067 2.780518 2.160290 6.293140 3.074886 12.609180 3.369831 2.193348 2.797688 1.112569 4.139582 4.923988 2.937697 4.215148 7.326097 5.252523 4.364177 5.332140 8.644145 9.779502 8.956279 11.031970 10.304048 11.274012 4.190607 4.064390 3.106757 2.474348 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2.447963 11.148052 1.417799 1.411054 0.000000 2.430450 5.948069 8.602717 2.468671 10.755605 4.259591 6.214880 7.086582 7.677139 8.405030 4.621678 3.840532 9.884659 10.457295 1.498766 11.798851 12.014306 12.552322 0.000000 2.849367 6.965828 9.437464 3.735188 11.608121 3.729384 6.983492 8.152020 8.409532 9.415171 5.741426 4.977088 10.652588 11.072826 2.496873 12.384178 12.814294 13.231787 1.420739 0.000000 3.728971 6.560004 9.349923 2.958920 11.415718 3.732265 7.088987 7.545446 8.565389 8.946524 5.125621 4.422200 10.666615 11.377167 2.585205 12.718081 12.705336 13.364705 1.421377 2.434779 0.000000 4.248734 8.286942 10.797112 4.920192 12.935771 2.451748 8.356364 9.419461 9.798378 10.731099 7.001784 6.257010 12.009602 12.440187 3.804613 13.738681 14.139187 14.571210 2.462967 1.402159 2.818991 0.000000 4.888551 7.948587 10.722224 4.358797 12.763845 2.451015 8.447462 8.897553 9.935867 10.321473 6.504590 5.825147 12.024061 12.715749 3.865692 14.044371 14.041367 14.694503 2.464462 2.817253 1.405745 2.452274 0.000000 5.119203 8.744415 11.408761 5.193905 13.496733 1.392272 9.034484 9.776939 10.516463 11.166738 7.353390 6.637886 12.668470 13.230702 4.364196 14.543670 14.738117 15.284246 2.867326 2.455837 2.458412 1.427650 1.426783 0.000000 3.424590 2.125691 3.423824 3.948577 5.740536 9.822670 1.104038 3.389813 2.171341 3.891146 2.653195 2.841824 4.599958 4.980194 4.133768 6.364469 6.920120 7.251577 5.609979 6.269782 6.616920 7.666276 7.957163 8.440355 0.000000 4.267941 2.154769 2.785119 4.759288 4.771423 10.328077 1.119572 2.706376 2.179232 3.305351 2.808233 3.783853 3.798864 4.323629 4.913875 5.599514 5.900884 6.311610 6.269160 6.940527 7.164133 8.271825 8.462996 8.980068 1.792760 0.000000 5.803685 2.165515 2.792844 5.322747 4.035796 11.067285 2.720105 1.119405 3.321407 2.177947 2.839476 4.325066 3.775529 4.943614 5.949362 6.032675 5.274911 6.196514 7.170337 8.160817 7.638900 9.387205 8.934848 9.759010 3.728182 2.515869 0.000000 6.128128 2.117954 3.428179 4.993195 4.701039 11.082543 3.384858 1.105844 3.897286 2.166241 2.685199 3.906126 4.567656 5.871104 5.983395 7.002285 6.017434 7.089324 7.184785 8.371205 7.441512 9.573839 8.768239 9.774512 4.222974 3.716033 1.801577 0.000000 5.805988 3.425643 2.125176 6.401333 4.023095 12.231015 2.158871 3.867260 1.101051 3.421123 4.615577 5.170223 2.667206 2.582678 6.611764 3.944750 4.950661 4.986124 8.066975 8.637083 9.076959 10.023674 10.410082 10.861458 2.502674 2.445576 4.082446 4.914843 0.000000 5.790235 2.782231 2.129740 5.812297 4.269972 12.097924 2.173739 3.367816 1.111630 2.817442 4.095337 4.405890 3.123375 3.535977 6.342778 4.897824 5.395349 5.720321 7.841228 8.610425 8.708306 10.007318 10.095314 10.706349 2.459847 3.092166 4.054430 4.180353 1.793553 0.000000 7.045452 2.750040 2.124555 6.277687 3.372405 12.748668 3.330976 2.166134 2.796032 1.111397 4.081909 4.871021 3.095022 4.322636 7.196585 5.431185 4.666618 5.600104 8.596265 9.657797 9.097930 10.980415 10.490435 11.382344 4.150107 4.019150 3.088540 2.449787 3.811540 2.681417 0.000000 7.741352 3.442499 2.093745 7.128569 2.243317 13.306961 3.864604 2.195445 3.397516 1.100452 4.668362 5.852682 2.553570 3.988736 7.933727 4.850807 3.522134 4.688038 9.268604 10.298484 9.737166 11.584622 11.086737 11.969243 4.913874 4.079486 2.485598 2.556976 4.203639 3.802892 1.798548 0.000000 3.011420 2.166691 4.652271 2.658258 6.616554 8.238592 2.624516 3.008770 4.129184 4.381792 1.115695 2.178978 5.901251 6.700430 3.031009 7.992854 7.875722 8.543136 4.237314 5.220000 4.853890 6.463836 6.170854 6.895769 2.751113 2.530631 2.951022 3.368976 4.727775 4.620355 4.849420 5.146837 0.000000 4.283424 2.111759 4.799210 2.858029 6.584049 8.806788 3.378660 2.545126 4.591394 3.995341 1.106795 2.184444 6.114383 7.179403 3.871836 8.456068 7.913815 8.806929 4.953455 6.201538 5.156908 7.351328 6.489394 7.498295 3.720067 3.649884 2.875166 2.284962 5.476809 4.844409 4.214582 4.666907 1.789817 0.000000 3.787176 2.811816 5.468796 2.114428 7.602468 8.563431 3.745924 3.961766 4.751663 4.914410 2.186169 1.104004 6.859575 7.703681 3.342590 9.084430 8.949194 9.672556 4.549963 5.751911 4.925374 6.965049 6.298323 7.221043 3.490767 4.513990 4.707593 3.867406 5.589378 4.490253 4.656450 5.860186 3.088544 2.464231 0.000000 2.433878 2.667789 5.085709 2.083920 7.399470 8.290664 2.850039 4.130152 4.014674 5.013303 2.179280 1.103200 6.416375 6.990589 2.591466 8.392539 8.682427 9.184865 4.055648 4.952430 4.917627 6.309555 6.285341 6.903423 2.163152 3.524476 4.662530 4.487564 4.575823 3.906442 4.985134 6.053143 2.590061 3.086234 1.788356 0.000000 3.229462 4.425895 7.294868 1.018965 9.384523 6.295529 5.234652 5.455582 6.576273 6.746887 3.098040 2.157241 8.673008 9.498826 2.095574 10.870516 10.722928 11.458816 2.628483 4.014735 2.601859 4.999824 3.950483 4.994741 4.872464 5.612589 5.833740 5.269462 7.276144 6.557552 6.724972 7.587079 3.352701 3.095901 2.386809 2.950503 0.000000 7.712183 5.124607 2.779773 8.349353 3.440128 14.120024 4.012424 5.146698 2.711717 4.239799 6.422980 7.093249 2.213829 1.092562 8.556316 2.162137 3.861293 3.433640 9.996064 10.516610 11.008947 11.890429 12.333273 12.761804 4.466775 4.079574 5.235220 6.166640 1.965888 3.181454 4.650506 4.637872 6.516833 7.173286 7.441095 6.530582 9.205735 0.000000 10.078107 7.345508 4.644483 10.739555 3.917368 16.408844 6.348524 7.037676 5.068278 5.930656 8.671244 9.485725 3.442393 2.164825 10.938080 1.095969 3.418175 2.186939 12.349979 12.836186 13.346403 14.185707 14.654123 15.069294 6.902182 6.240310 6.962682 7.983409 4.421022 5.514971 6.383936 5.914706 8.713689 9.309187 9.812398 8.982648 11.576610 2.478783 0.000000 10.913942 6.982982 4.434185 10.753315 2.079311 16.726537 6.805047 5.882330 5.805102 4.671288 8.275376 9.473481 3.324448 3.865200 11.356495 3.422496 1.097206 2.185376 12.711785 13.568803 13.317245 14.870969 14.641554 15.398690 7.801101 6.716496 5.741504 6.367677 5.968791 6.292268 5.176251 3.859735 8.512601 8.399385 9.579499 9.460025 11.318873 4.957447 4.349405 0.000000 11.530932 8.133455 5.300081 11.825503 3.426164 17.657548 7.506208 7.368639 6.296251 6.136054 9.482693 10.538452 3.908099 3.449562 12.213093 2.201257 2.184997 1.093378 13.607851 14.264445 14.424435 15.596089 15.745126 16.321120 8.318816 7.351110 7.203372 8.106642 6.016230 6.783651 6.630389 5.661686 9.593967 9.863018 10.763735 10.271666 12.542178 4.350787 2.550361 2.533840 0.000000 2.475468 6.834193 9.096862 4.009683 11.287827 4.625714 6.624833 8.081472 7.979764 9.242657 5.768434 5.022787 10.250948 10.541544 2.644959 11.830288 12.447893 12.757949 2.158124 1.095077 3.417545 2.178090 3.912019 3.454804 5.826032 6.553737 8.077307 8.438832 8.082499 8.197200 9.512558 10.157625 5.196629 6.399553 5.875705 4.769004 4.517872 9.911257 12.206387 13.260543 13.773643 0.000000 4.103346 6.138998 8.990942 2.693395 10.984881 4.596288 6.879271 7.009956 8.328431 8.430335 4.684870 4.066611 10.330842 11.156658 2.852565 12.496236 12.297632 13.052325 2.198372 3.442638 1.097477 3.915582 2.147430 3.435962 6.532857 7.019741 7.159652 6.767094 8.955267 8.442171 8.534512 9.172813 4.575014 4.513896 4.413607 4.773726 2.036186 10.875038 13.195130 12.847174 14.116043 4.339179 0.000000 4.891141 9.104069 11.494604 5.873006 13.635280 2.692473 9.037078 10.262736 10.441675 11.534053 7.882015 7.143731 12.659716 12.991810 4.666565 14.262544 14.800766 15.152315 3.453063 2.169733 3.915892 1.096911 3.448494 2.187975 8.296526 8.904771 10.194345 10.488621 10.569394 10.668667 11.810806 12.399139 7.288122 8.305161 7.887416 7.081209 6.030906 12.386172 14.641710 15.567706 16.157671 2.513808 5.012424 0.000000 5.856774 8.548448 11.366237 5.023066 13.340118 2.692361 9.183760 9.394777 10.667932 10.846103 7.081631 6.461679 12.680596 13.454405 4.754259 14.778650 14.629947 15.358313 3.454460 3.914015 2.172270 3.448789 1.096860 2.187582 8.768196 9.214619 9.439191 9.147717 11.211379 10.814031 10.988673 11.557976 6.817613 6.908251 6.819414 7.043028 4.436526 13.130626 15.436468 15.171556 16.408187 5.008675 2.462466 4.359224 0.000000 6.896405 10.757522 13.344930 7.256558 15.426586 1.015871 10.938647 11.796469 12.408930 13.180299 9.390609 8.681422 14.565136 15.043289 6.323163 16.328527 16.634332 17.115753 4.858119 4.059436 4.555672 2.666205 3.374235 2.101823 10.297664 10.815573 11.718641 11.832217 12.662389 12.622761 13.428658 13.980064 8.860783 9.566146 9.282174 8.858687 7.086725 14.523147 16.789972 17.315185 18.132363 4.788119 5.493252 2.473619 3.705149 0.000000 7.194656 10.578327 13.306157 6.999467 15.329168 1.015808 10.992267 11.509211 12.490181 12.949813 9.136854 8.467887 14.578074 15.210574 6.352487 16.516968 16.580233 17.195387 4.861663 4.555108 4.066185 3.376418 2.669410 2.104076 10.456864 10.924868 11.469545 11.383916 12.885987 12.675609 13.150821 13.694553 8.715666 9.116194 8.939262 8.848980 6.601186 14.787459 17.078083 17.180699 18.228689 5.519290 4.752086 3.705539 2.477837 1.743557 0.000000 0.9459181 0.0584753 0.0567197 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= 259 259 260 260 260 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 13324 LenP2D= 41195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.70D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 256 256 257 258 258 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1046.91779931576 -1046.92734048175 -0.009541165991 -1047.15823751595 -0.230897034196 -1046.40608032274 0.752157193211 -1047.23783467073 -0.831754347990 -1047.30116294197 -0.063328271243 -1047.30526132883 -0.004098386855 -1047.30544796330 -0.000186634474 -1047.30555262757 -0.000104664268 -1047.30548103365 0.000071593918 -1047.30547913763 0.000001896023 -1047.30548174475 -0.000002607118 -1047.30548174696 -0.000000002214 -1047.30548182387 -0.000000076911 -1047.30548182751 -0.000000003643 -1047.30548182779 -0.000000000274 -1047.30548182784 -0.000000000056 -1047.30548182783 0.000000000013 -1047.30548183 18 1.042577629662e+03 -6.127855500840e+03 2.193492614143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68598092e+00 6.00468071e-01 2.98752578e-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 8 7 7 7 7 7 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 0.026522221 -0.065363430 0.007800820 -0.002796482 0.002219219 0.019712970 0.001420926 0.003292620 -0.015792539 0.009784501 -0.006871804 -0.001458119 -0.010539652 -0.001733721 -0.000346088 0.006693480 -0.003960726 0.003271033 -0.001322039 0.000232923 -0.013465367 0.002342625 0.000492580 -0.012547994 -0.000817100 -0.004040549 0.008660786 0.003141295 0.004298879 0.012332625 0.006223225 -0.000604900 -0.012516969 -0.006412417 -0.001493703 -0.000133047 -0.001767859 0.009529164 0.007594326 -0.007148672 0.000624964 -0.002036852 -0.016731722 0.060012942 -0.011211425 0.003689459 -0.010531753 -0.000920455 0.001153509 0.005156238 -0.000929492 0.009040411 0.004772995 0.001618088 0.008757204 -0.003345323 -0.003303988 0.003806534 -0.008919497 -0.002744091 0.006799517 0.006647609 0.000168509 -0.002810718 0.000979065 0.000921655 -0.005082549 -0.000614086 0.000362634 -0.015180801 0.005655864 -0.000470281 0.003708551 0.002913496 0.002044582 0.000750268 0.002331551 0.003219415 0.000034902 -0.002964575 0.002638215 0.000794511 -0.003159207 -0.000397698 -0.004456749 0.007128455 -0.000499472 -0.000425690 0.001449254 0.001708367 -0.001015807 -0.001918570 0.000601901 -0.002340102 -0.008201734 -0.004887483 0.000643719 -0.002779225 0.000808434 0.002496067 -0.001152130 -0.002313043 -0.000237328 -0.000233344 0.005176402 -0.006179915 0.008329635 0.003314486 -0.007323843 0.004693178 -0.001393926 -0.000206732 -0.004609089 0.000464706 0.000814153 -0.003524607 0.000174940 0.000460941 -0.000357084 -0.000070570 0.007136890 0.000008809 0.001083473 0.001189384 -0.000544510 0.000039808 0.002851422 0.002104985 0.001608824 -0.005412616 -0.003506772 -0.002024291 -0.003124285 0.005204653 0.003734162 -0.006838467 -0.008125164 -0.005251762 -0.002084173 0.010476426 0.005653793 0.065363430 0.009577113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1047.32178431335 -1047.32186699287 -0.000082679528 -1047.32183481665 0.000032176225 -1047.32183019521 0.000004621440 -1047.32183611135 -0.000005916135 -1047.32183610971 0.000000001635 -1047.32183620334 -0.000000093634 -1047.32183621732 -0.000000013973 -1047.32183621818 -0.000000000859 -1047.32183621827 -0.000000000098 -1047.32183621833 -0.000000000052 -1047.32183622 11 1.042103049833e+03 -6.126588116758e+03 2.193228590366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -18.717085 -14.019965 -14.017278 -14.012182 -13.987079 -13.976041 -9.988917 -9.964139 -9.961481 -9.927586 -9.924218 -9.921672 -9.916379 -9.915580 -9.915392 -9.915211 -9.912095 -9.908672 -9.908588 -9.907600 -9.904780 -9.903949 -9.898301 -9.890685 -0.929791 -0.882274 -0.851846 -0.845255 -0.831089 -0.813897 -0.768245 -0.714840 -0.696477 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1.260861 1.278752 1.314442 1.348709 1.358769 1.407096 1.411365 1.460597 1.469813 1.489880 1.529858 1.572459 1.576731 1.735289 22.278632 22.327544 22.502219 22.505377 22.509334 22.551802 22.562483 22.572932 22.576402 22.586470 22.619368 22.643905 22.652843 22.672900 22.682924 22.711294 22.744469 22.780946 31.480932 31.511618 31.523070 31.543309 31.592759 41.585321 29.117879 22.046969 22.045655 22.046494 22.049268 22.045969 15.957312 15.957741 15.957975 15.957528 15.958180 15.956249 15.955017 15.957953 15.957352 15.957827 15.957118 15.956256 15.954972 15.953774 15.954754 15.954711 15.954892 15.955560 2.414993 1.784050 1.856419 1.765884 2.073571 1.909741 1.569416 1.658230 1.570148 1.499908 1.646310 1.650425 1.691317 1.667879 1.450583 1.678109 1.432621 1.592942 1.579618 1.540956 1.549371 1.373283 1.132197 1.400330 1.179068 1.535620 1.277466 1.312951 1.326919 1.133732 1.221366 1.275989 1.407819 1.340700 1.356259 1.262061 1.217879 1.417988 1.314251 1.269862 1.677154 1.100721 1.350798 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2.126536 2.127680 2.049959 1.821371 2.318203 2.347886 2.103013 2.525910 2.273180 2.365299 2.038648 2.227558 2.223826 2.065465 3.049477 3.115363 2.599732 2.264227 2.265659 2.234427 2.384532 2.185615 2.290810 1.901457 2.474552 2.276811 2.338639 2.364633 2.634930 2.634301 2.471826 2.552644 2.694470 2.724032 2.567414 2.742949 2.833073 3.019262 2.818259 2.930075 2.853454 2.884265 2.830992 2.889073 2.721787 2.901055 2.780652 2.899025 2.933846 2.805408 2.918017 2.895052 2.974873 2.935270 3.028161 2.609123 2.689908 2.662046 2.696313 2.817883 2.580085 2.639402 2.708065 2.706305 2.653465 2.729535 2.757408 2.746289 2.715321 2.724313 2.789704 2.689244 3.174825 2.869345 2.799658 3.396923 3.375801 3.129656 3.291323 3.594581 3.281022 4.050085 3.788888 5.103326 57.412267 57.407939 57.404111 57.409785 57.407353 57.408411 57.402062 57.407208 57.412957 57.399374 57.377805 57.392401 57.384240 57.390738 57.390353 57.398268 57.385043 57.381757 80.071047 80.073238 80.070164 80.072491 80.071227 105.843902 1.042103049833D+03 PT8814.100S Mon Nov 6 01:55:47 2017 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 O N N N N N 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 -0.236313 -0.091642 -0.142573 -0.382792 -0.085220 -0.648004 -0.352934 -0.377069 -0.379115 -0.380056 -0.327581 -0.399392 0.229715 -0.310814 0.108297 -0.190758 -0.358786 -0.214797 0.299962 -0.371478 -0.390073 -0.395843 -0.399122 0.433980 0.212895 0.202374 0.194270 0.206985 0.193995 0.222897 0.214960 0.250190 0.223299 0.196000 0.233031 0.246480 0.302794 0.218908 0.233382 0.232885 0.231105 0.258049 0.243347 0.230456 0.228684 0.293419 0.292003 0.00000 -13.97604 -9.98892 -9.96414 -9.96148 -9.92759 -9.92422 -9.92167 -9.91638 -9.91558 -9.91539 -9.91521 -9.91210 -9.90867 -9.90859 -9.90760 -9.90478 -9.90395 -9.89830 -9.89069 -0.92979 -0.88227 -0.85185 -0.84525 -0.83109 -0.81390 -0.76824 -0.71484 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0.33859 0.34931 0.35169 0.35249 0.35805 0.36435 0.36914 0.37028 0.37349 0.37851 0.38802 0.39052 0.39670 0.39911 0.40004 0.40328 0.40629 0.41025 0.41954 0.42059 0.42307 0.42926 0.43268 0.44141 0.44964 0.45080 0.45716 0.46576 0.47315 0.47851 0.48206 0.48644 0.49724 0.50045 0.50496 0.52855 0.54083 0.54792 0.56637 0.57580 0.58269 0.60576 0.61009 0.61717 0.62308 0.63049 0.64557 0.65444 0.65966 0.67483 0.68122 0.69559 0.71300 0.73221 0.74240 0.74749 0.76988 0.79423 0.79776 0.81107 0.82435 0.83994 0.84862 0.85774 0.87076 0.89579 0.89764 0.90129 0.90953 0.91739 0.92870 0.93962 0.95069 0.95214 0.96231 0.96901 0.98042 0.98662 0.99825 1.01189 1.01330 1.03506 1.03883 1.04839 1.07513 1.08088 1.09686 1.11430 1.12202 1.13441 1.14129 1.15530 1.15663 1.19176 1.20317 1.20904 1.21873 1.23463 1.25561 1.26086 1.27875 1.31444 1.34871 1.35877 1.40710 1.41137 1.46060 1.46981 1.48988 1.52986 1.57246 1.57673 1.73529 22.27863 22.32754 22.50222 22.50538 22.50933 22.55180 22.56248 22.57293 22.57640 22.58647 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1S|2S|46 H 1S|2S|47 H 1S|2S 1.13250 0.85922 0.96926 0.86242 1.22059 1.08276 1.07606 0.39762 0.29266 0.40671 1.15939 0.83091 0.82942 0.75216 0.89993 0.91972 1.19359 0.06708 0.04745 0.38589 1.15912 0.83115 0.81240 0.70832 0.97836 0.95124 1.16053 0.12832 0.07593 0.34290 1.15915 0.83116 0.82072 0.71542 0.96960 0.98800 1.15458 0.16125 0.14491 0.44365 1.15967 0.83043 0.87821 0.73845 0.94536 1.11752 0.88593 0.01633 0.29118 0.24638 1.15903 0.83141 0.81133 0.75564 0.96660 0.98307 1.20598 0.21348 0.21906 0.54279 1.17432 0.81417 0.73159 0.63395 0.89384 0.80877 0.93351 0.07316 0.07917 0.21279 1.17434 0.81418 0.73300 0.62417 0.84715 0.89398 0.88963 0.05627 0.15571 0.17945 1.17429 0.81419 0.73082 0.64083 0.84128 0.89465 0.90939 0.05318 0.13578 0.18302 1.17428 0.81418 0.73076 0.64142 0.91526 0.78103 0.95195 0.08784 0.09424 0.19502 1.17436 0.81418 0.73637 0.61618 0.79278 0.93887 0.89403 0.01712 0.18532 0.15215 1.17432 0.81420 0.73407 0.62776 0.75611 0.97707 0.89973 0.04267 0.23805 0.14081 1.17441 0.81423 0.77531 0.25768 0.83680 0.90808 0.80411 -0.03829 0.06812 0.15266 1.17430 0.81420 0.74712 0.50043 0.90871 0.89540 0.83534 0.08602 0.11768 0.24224 1.17453 0.81401 0.78941 0.23745 0.90244 0.83186 0.75497 0.09328 0.08172 0.16297 1.17445 0.81414 0.75973 0.51137 0.89719 0.92921 0.76566 0.02192 0.11941 0.18884 1.17444 0.81420 0.76903 0.48784 0.85965 0.93974 0.77769 0.14742 0.16560 0.21237 1.17435 0.81424 0.74933 0.51030 0.91461 0.89628 0.81808 0.15890 -0.04333 0.22901 1.17430 0.81395 0.74722 0.46595 0.88370 0.91364 0.82560 -0.04957 -0.28291 0.22274 1.17441 0.81401 0.75564 0.56054 0.91647 0.94812 0.73786 0.06563 0.16236 0.21296 1.17439 0.81402 0.75083 0.55327 0.91231 0.92746 0.76768 0.08444 0.10148 0.23914 1.17431 0.81414 0.74352 0.54730 0.91555 0.90433 0.81603 0.13797 0.09638 0.26499 1.17431 0.81415 0.74338 0.53520 0.90910 0.90491 0.82127 0.16182 0.10593 0.26248 1.17446 0.81412 0.77188 0.30690 0.82514 0.95337 0.77088 -0.05133 -0.23671 0.16705 0.51523 0.25780 0.50943 0.29655 0.51001 0.30037 0.51571 0.27762 0.51701 0.28241 0.51098 0.27030 0.51180 0.28170 0.50473 0.22520 0.51159 0.26289 0.51687 0.28779 0.51445 0.25810 0.51035 0.23975 0.49938 0.20546 0.51680 0.26699 0.51616 0.25601 0.51773 0.25268 0.51411 0.25991 0.50965 0.21821 0.51900 0.28360 0.51479 0.26500 0.51517 0.26716 0.49476 0.19514 0.49512 0.19661 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 O N N N N N 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 -0.299793 -0.085532 -0.148254 -0.388447 -0.109456 -0.688409 -0.355283 -0.367880 -0.377418 -0.385969 -0.321368 -0.404787 0.246885 -0.321435 0.157358 -0.181919 -0.347984 -0.221775 0.285371 -0.347995 -0.325015 -0.414530 -0.432556 0.504233 0.226964 0.194024 0.189621 0.206677 0.200583 0.218723 0.206504 0.270071 0.225514 0.195337 0.227446 0.249907 0.295157 0.216210 0.227834 0.229591 0.225985 0.272141 0.197404 0.220212 0.217673 0.310100 0.308278 0.00000 -2.42838178e+00 7.42003439e-01 3.08588302e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1723 1.8860 0.0784 6.4545 -88.9874 -130.9500 -147.2805 -16.0649 -9.2657 -0.5387 33.4186 -8.5441 -24.8745 -16.0649 -9.2657 -0.5387 -647.7220 -1.4112 -10.7084 -26.2326 -51.2996 115.8499 4.4181 2.4808 -1.9642 15.4436 -15447.6187 -1158.8825 -550.1449 -145.7082 -803.0487 38.6186 25.0619 -90.3091 31.9698 -3455.3999 -4021.2706 -304.3332 -8.2295 -67.0961 51.1395 0 -1047.3218362 4.901E-9 6.742E-6 24.8458863,-6.3523099,-18.4935763,-11.9438412,-6.8888387,-0.4005302 C01 [X(C18H23N5O1)] -2.4283818 0.7420034 0.0308588 @ 0.000011999 -0.000009793 -0.000005640 0.000000245 -0.000000800 0.000009079 -0.000022293 0.000010008 0.000021347 -0.000019248 -0.000003117 0.000012374 0.000001570 0.000003812 -0.000000949 0.000002741 0.000002924 -0.000015153 0.000001800 0.000008217 -0.000001870 0.000002155 -0.000007312 -0.000007704 0.000008264 0.000002136 -0.000006892 -0.000001746 -0.000001707 -0.000004793 0.000011534 -0.000004412 -0.000001182 0.000003882 -0.000006058 -0.000011522 0.000003366 -0.000007569 -0.000006806 0.000006730 -0.000003819 -0.000000048 -0.000020601 0.000000827 0.000012258 -0.000002836 0.000002789 0.000002709 0.000000753 0.000004815 -0.000004762 -0.000000319 0.000000529 0.000003815 0.000023980 0.000014901 -0.000006229 -0.000019005 -0.000011920 0.000012871 -0.000008275 -0.000007125 -0.000001469 0.000003709 -0.000000574 -0.000000629 0.000005813 0.000007894 -0.000002866 0.000004082 -0.000003471 0.000004807 -0.000003447 -0.000002872 0.000003338 -0.000000571 0.000000341 -0.000000264 -0.000000463 0.000003753 -0.000003843 -0.000000707 0.000001291 -0.000003580 -0.000003871 -0.000002938 0.000004180 0.000000367 -0.000008538 -0.000000641 0.000003305 0.000000255 -0.000004105 0.000002032 0.000001277 -0.000004541 -0.000002616 0.000002699 -0.000003305 -0.000001638 0.000000240 -0.000001730 -0.000002760 -0.000003431 -0.000005250 0.000004351 0.000000556 0.000002438 0.000011413 0.000004640 -0.000007056 -0.000000407 0.000000798 0.000005033 0.000001700 0.000000299 0.000005219 -0.000001972 0.000003328 -0.000000590 0.000001604 0.000001308 -0.000000580 0.000005342 0.000001355 0.000001203 -0.000001191 0.000001885 -0.000004737 -0.000000150 0.000000685 0.000006482 -0.000001840 -0.000000518 -0.000002668 -0.000003528 -0.000002402 0.000008289 -0.000003253 0.000004813 0.000005963 302.2254999999998 AuxInfo=1/0/N:16,18,14,20,21,22,23,17,12,11,7,8,9,10,19,24,13,15,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:47O1NNNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s3s8;s2;s4s11;s3s5;s13;s1s4;s14;s5;s16s17;s15;s19;s19;s20;s21;s6s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s16;s17;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000198092 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H23N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2254999999998 0 1 AuxInfo=1/0/N:16,18,14,20,21,22,23,17,12,11,7,8,9,10,19,24,13,15,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:47O1NNNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s3s8;s2;s4s11;s3s5;s13;s1s4;s14;s5;s16s17;s15;s19;s19;s20;s21;s6s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s16;s17;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17762.inp" -scrdir="/scratch/" chk=000198092-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 000198092 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 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000036 0.104050 0.025238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.687449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.9346556372 286 668 286 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2254999999998 AuxInfo=1/0/N:16,18,14,20,21,22,23,17,12,11,7,8,9,10,19,24,13,15,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:47O1NNNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s3s8;s2;s4s11;s3s5;s13;s1s4;s14;s5;s16s17;s15;s19;s19;s20;s21;s6s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s16;s17;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.391186 0.000000 6.673904 2.881539 0.000000 2.318540 3.798881 6.607146 0.000000 8.906250 4.988164 2.355052 8.773853 0.000000 6.480279 10.117237 12.781947 6.560885 14.846207 0.000000 4.197975 1.483521 2.478248 4.401246 4.754523 10.413643 0.000000 5.699003 1.484608 2.483548 4.977797 4.044002 11.116382 2.427980 0.000000 5.576770 2.488827 1.473153 5.780272 3.745604 11.900448 1.541996 2.901666 0.000000 6.794677 2.477623 1.478778 6.229713 2.771490 12.525775 2.890163 1.538092 2.477239 0.000000 3.465664 1.481067 4.311673 2.514045 6.339481 8.712102 2.466801 2.489925 3.821109 3.826646 0.000000 2.800819 2.495213 5.265307 1.469934 7.466207 8.013937 3.192522 3.790301 4.449229 4.893709 1.551142 0.000000 7.880366 4.258626 1.394831 7.968081 1.378483 14.033341 3.714309 3.690799 2.531312 2.499480 5.658584 6.645173 0.000000 8.272824 5.204619 2.487964 8.702206 2.446338 14.591362 4.310913 4.912483 2.999775 3.833081 6.566539 7.410192 1.435812 0.000000 1.277086 4.548394 7.162794 1.390755 9.364766 5.756209 4.761198 5.783210 6.198420 7.021811 3.329044 2.488452 8.454037 9.019433 0.000000 9.609007 6.541079 3.745473 10.079979 2.821467 15.893120 5.684307 6.098297 4.402998 4.942103 7.897121 8.797593 2.447683 1.405235 10.377843 0.000000 10.106795 6.320658 3.604205 10.092150 1.359325 16.080106 5.973731 5.380181 4.884732 4.128217 7.661772 8.794151 2.357391 2.768908 10.628335 2.413253 0.000000 10.484854 7.048214 4.208307 10.742435 2.446891 16.628522 6.427814 6.320386 5.215848 5.087433 8.407893 9.447908 2.815365 2.447962 11.148052 1.417798 1.411054 0.000000 2.430450 5.948069 8.602716 2.468670 10.755605 4.259591 6.214881 7.086581 7.677139 8.405031 4.621678 3.840532 9.884659 10.457295 1.498766 11.798851 12.014305 12.552321 0.000000 2.849367 6.965829 9.437464 3.735188 11.608121 3.729384 6.983493 8.152020 8.409532 9.415171 5.741426 4.977088 10.652588 11.072827 2.496873 12.384179 12.814294 13.231787 1.420739 0.000000 3.728971 6.560004 9.349922 2.958919 11.415718 3.732265 7.088987 7.545446 8.565388 8.946524 5.125621 4.422200 10.666615 11.377167 2.585204 12.718080 12.705335 13.364704 1.421377 2.434779 0.000000 4.248734 8.286942 10.797111 4.920192 12.935771 2.451748 8.356364 9.419460 9.798378 10.731099 7.001784 6.257009 12.009602 12.440187 3.804613 13.738681 14.139187 14.571210 2.462967 1.402158 2.818990 0.000000 4.888551 7.948586 10.722224 4.358796 12.763845 2.451015 8.447462 8.897553 9.935866 10.321473 6.504590 5.825147 12.024061 12.715749 3.865692 14.044370 14.041367 14.694502 2.464462 2.817253 1.405745 2.452275 0.000000 5.119203 8.744415 11.408761 5.193905 13.496733 1.392272 9.034485 9.776938 10.516463 11.166738 7.353390 6.637886 12.668470 13.230703 4.364196 14.543671 14.738117 15.284245 2.867327 2.455836 2.458412 1.427651 1.426783 0.000000 3.424590 2.125690 3.423824 3.948577 5.740536 9.822670 1.104039 3.389813 2.171341 3.891146 2.653195 2.841823 4.599959 4.980194 4.133768 6.364469 6.920120 7.251577 5.609978 6.269783 6.616919 7.666275 7.957162 8.440355 0.000000 4.267942 2.154769 2.785119 4.759289 4.771424 10.328077 1.119573 2.706376 2.179231 3.305352 2.808234 3.783854 3.798864 4.323629 4.913876 5.599514 5.900883 6.311609 6.269160 6.940528 7.164133 8.271825 8.462996 8.980068 1.792761 0.000000 5.803686 2.165515 2.792843 5.322747 4.035796 11.067285 2.720105 1.119404 3.321406 2.177947 2.839476 4.325065 3.775529 4.943614 5.949362 6.032675 5.274910 6.196513 7.170337 8.160817 7.638899 9.387205 8.934848 9.759010 3.728182 2.515869 0.000000 6.128128 2.117954 3.428179 4.993196 4.701039 11.082543 3.384858 1.105845 3.897286 2.166242 2.685200 3.906125 4.567656 5.871104 5.983395 7.002285 6.017433 7.089323 7.184785 8.371206 7.441512 9.573839 8.768238 9.774512 4.222974 3.716033 1.801577 0.000000 5.805989 3.425643 2.125176 6.401333 4.023096 12.231015 2.158871 3.867260 1.101051 3.421124 4.615577 5.170223 2.667206 2.582678 6.611765 3.944750 4.950661 4.986124 8.066975 8.637083 9.076959 10.023673 10.410082 10.861458 2.502674 2.445576 4.082446 4.914843 0.000000 5.790235 2.782230 2.129739 5.812298 4.269972 12.097923 2.173738 3.367816 1.111630 2.817442 4.095337 4.405890 3.123375 3.535977 6.342778 4.897824 5.395348 5.720320 7.841227 8.610425 8.708305 10.007318 10.095313 10.706348 2.459846 3.092165 4.054429 4.180352 1.793552 0.000000 7.045452 2.750040 2.124555 6.277688 3.372406 12.748668 3.330975 2.166135 2.796032 1.111398 4.081910 4.871021 3.095023 4.322636 7.196586 5.431185 4.666618 5.600104 8.596265 9.657798 9.097930 10.980415 10.490434 11.382344 4.150107 4.019151 3.088540 2.449787 3.811540 2.681417 0.000000 7.741351 3.442498 2.093745 7.128569 2.243317 13.306961 3.864603 2.195445 3.397516 1.100451 4.668362 5.852681 2.553570 3.988736 7.933726 4.850807 3.522133 4.688037 9.268604 10.298484 9.737166 11.584621 11.086736 11.969242 4.913874 4.079485 2.485597 2.556975 4.203639 3.802892 1.798548 0.000000 3.011421 2.166691 4.652271 2.658259 6.616554 8.238592 2.624516 3.008770 4.129183 4.381792 1.115695 2.178978 5.901250 6.700430 3.031009 7.992854 7.875722 8.543135 4.237314 5.220001 4.853890 6.463836 6.170854 6.895770 2.751113 2.530631 2.951022 3.368976 4.727775 4.620354 4.849420 5.146836 0.000000 4.283424 2.111760 4.799210 2.858029 6.584050 8.806787 3.378661 2.545126 4.591393 3.995341 1.106795 2.184443 6.114384 7.179404 3.871835 8.456068 7.913815 8.806929 4.953455 6.201537 5.156907 7.351327 6.489393 7.498294 3.720067 3.649885 2.875167 2.284963 5.476809 4.844409 4.214583 4.666908 1.789818 0.000000 3.787176 2.811816 5.468795 2.114428 7.602468 8.563430 3.745924 3.961766 4.751662 4.914410 2.186168 1.104003 6.859575 7.703681 3.342590 9.084430 8.949194 9.672555 4.549962 5.751911 4.925374 6.965048 6.298322 7.221043 3.490766 4.513991 4.707593 3.867406 5.589378 4.490253 4.656450 5.860186 3.088544 2.464230 0.000000 2.433879 2.667788 5.085708 2.083921 7.399470 8.290664 2.850039 4.130151 4.014673 5.013303 2.179279 1.103200 6.416375 6.990589 2.591466 8.392539 8.682427 9.184864 4.055648 4.952431 4.917627 6.309555 6.285341 6.903424 2.163151 3.524476 4.662529 4.487563 4.575823 3.906441 4.985134 6.053143 2.590061 3.086233 1.788356 0.000000 3.229462 4.425894 7.294867 1.018965 9.384523 6.295529 5.234652 5.455582 6.576272 6.746887 3.098040 2.157240 8.673008 9.498826 2.095574 10.870515 10.722927 11.458815 2.628483 4.014735 2.601860 4.999824 3.950483 4.994742 4.872464 5.612589 5.833740 5.269462 7.276143 6.557551 6.724972 7.587079 3.352701 3.095900 2.386808 2.950503 0.000000 7.712183 5.124607 2.779773 8.349353 3.440128 14.120024 4.012423 5.146698 2.711717 4.239799 6.422980 7.093249 2.213829 1.092562 8.556316 2.162137 3.861294 3.433640 9.996064 10.516611 11.008946 11.890429 12.333273 12.761804 4.466775 4.079574 5.235220 6.166640 1.965888 3.181453 4.650506 4.637872 6.516832 7.173286 7.441095 6.530581 9.205734 0.000000 10.078108 7.345508 4.644483 10.739556 3.917368 16.408845 6.348524 7.037676 5.068278 5.930656 8.671245 9.485726 3.442393 2.164825 10.938080 1.095969 3.418176 2.186939 12.349979 12.836187 13.346403 14.185707 14.654123 15.069294 6.902183 6.240310 6.962682 7.983409 4.421022 5.514971 6.383936 5.914706 8.713689 9.309188 9.812398 8.982648 11.576610 2.478783 0.000000 10.913942 6.982983 4.434186 10.753316 2.079311 16.726538 6.805047 5.882331 5.805102 4.671288 8.275376 9.473482 3.324449 3.865200 11.356496 3.422496 1.097206 2.185376 12.711785 13.568804 13.317245 14.870969 14.641554 15.398690 7.801102 6.716496 5.741505 6.367678 5.968792 6.292268 5.176251 3.859735 8.512601 8.399386 9.579499 9.460025 11.318873 4.957447 4.349405 0.000000 11.530932 8.133455 5.300081 11.825504 3.426164 17.657548 7.506207 7.368638 6.296251 6.136054 9.482694 10.538453 3.908099 3.449561 12.213093 2.201256 2.184997 1.093378 13.607851 14.264445 14.424434 15.596089 15.745126 16.321120 8.318817 7.351110 7.203372 8.106642 6.016231 6.783651 6.630389 5.661686 9.593967 9.863018 10.763735 10.271666 12.542178 4.350787 2.550361 2.533840 0.000000 2.475468 6.834194 9.096862 4.009683 11.287828 4.625714 6.624834 8.081472 7.979764 9.242658 5.768434 5.022787 10.250948 10.541545 2.644959 11.830288 12.447893 12.757949 2.158124 1.095077 3.417544 2.178090 3.912020 3.454804 5.826032 6.553737 8.077308 8.438832 8.082499 8.197200 9.512558 10.157624 5.196630 6.399553 5.875705 4.769004 4.517873 9.911257 12.206387 13.260544 13.773643 0.000000 4.103346 6.138998 8.990941 2.693394 10.984881 4.596287 6.879271 7.009956 8.328431 8.430336 4.684870 4.066611 10.330842 11.156658 2.852565 12.496236 12.297632 13.052325 2.198372 3.442638 1.097477 3.915582 2.147430 3.435961 6.532857 7.019742 7.159652 6.767094 8.955267 8.442171 8.534513 9.172812 4.575015 4.513896 4.413607 4.773727 2.036186 10.875038 13.195130 12.847174 14.116043 4.339180 0.000000 4.891141 9.104069 11.494604 5.873006 13.635280 2.692474 9.037078 10.262736 10.441675 11.534054 7.882015 7.143731 12.659716 12.991811 4.666565 14.262544 14.800766 15.152314 3.453063 2.169733 3.915892 1.096911 3.448495 2.187976 8.296526 8.904771 10.194346 10.488621 10.569394 10.668667 11.810807 12.399138 7.288122 8.305160 7.887416 7.081210 6.030906 12.386172 14.641710 15.567707 16.157671 2.513808 5.012424 0.000000 5.856774 8.548448 11.366236 5.023065 13.340118 2.692361 9.183760 9.394777 10.667931 10.846103 7.081630 6.461678 12.680596 13.454405 4.754258 14.778650 14.629946 15.358313 3.454460 3.914014 2.172270 3.448790 1.096860 2.187582 8.768195 9.214619 9.439191 9.147717 11.211379 10.814031 10.988673 11.557976 6.817613 6.908250 6.819414 7.043028 4.436526 13.130626 15.436468 15.171556 16.408186 5.008675 2.462465 4.359224 0.000000 6.896406 10.757523 13.344930 7.256558 15.426587 1.015872 10.938648 11.796469 12.408930 13.180300 9.390609 8.681423 14.565136 15.043289 6.323163 16.328527 16.634332 17.115752 4.858120 4.059435 4.555673 2.666206 3.374236 2.101824 10.297664 10.815574 11.718642 11.832218 12.662390 12.622761 13.428659 13.980064 8.860784 9.566146 9.282174 8.858688 7.086726 14.523147 16.789972 17.315185 18.132363 4.788119 5.493253 2.473619 3.705150 0.000000 7.194656 10.578327 13.306157 6.999466 15.329168 1.015808 10.992267 11.509211 12.490180 12.949813 9.136853 8.467887 14.578074 15.210574 6.352486 16.516967 16.580233 17.195386 4.861663 4.555108 4.066185 3.376418 2.669410 2.104076 10.456864 10.924868 11.469545 11.383916 12.885987 12.675609 13.150821 13.694552 8.715666 9.116193 8.939261 8.848980 6.601186 14.787459 17.078082 17.180699 18.228689 5.519290 4.752085 3.705540 2.477837 1.743557 0.000000 C18H23N5O 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 0 302.2254999999998 AuxInfo=1/0/N:16,18,14,20,21,22,23,17,12,11,7,8,9,10,19,24,13,15,6,5,4,2,3,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:47O1NNNN2NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s7;s3s8;s2;s4s11;s3s5;s13;s1s4;s14;s5;s16s17;s15;s19;s19;s20;s21;s6s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s16;s17;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9459181 0.0584753 0.0567197 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= 18145 NPrTT= 92379 LenC2= 13324 LenP2D= 41195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.70D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 257 258 258 258 258 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1046.93484117695 -1046.88045668014 0.054384496808 -1047.14523812518 -0.264781445035 -1047.17731322322 -0.032075098048 -1047.31153925224 -0.134226029017 -1047.31946494118 -0.007925688939 -1047.32137870471 -0.001913763533 -1047.32178505032 -0.000406345605 -1047.32179827932 -0.000013229006 -1047.32181969147 -0.000021412146 -1047.32181791222 0.000001779248 -1047.32182045072 -0.000002538495 -1047.32182040416 0.000000046556 -1047.32182049214 -0.000000087975 -1047.32182049853 -0.000000006391 -1047.32182049891 -0.000000000387 -1047.32182049893 -0.000000000018 -1047.32182050 17 1.042103135992e+03 -6.126588235104e+03 2.193228622976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036133. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 7.54D+02 1.72D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.49D+02 2.42D+00. 141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.73D-01 1.07D-01. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.47D-04 1.86D-03. 88 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.29D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.74D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.04D-15 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 661 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.271 10.814 218.853 2.949 8.494 138.566 613.583 31.389 462.340 6.036 24.557 239.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4500.200S Mon Nov 6 02:14:46 2017 -18.71708 -14.01996 -14.01727 -14.01218 -13.98708 -13.97604 -9.98891 -9.96414 -9.96148 -9.92759 -9.92421 -9.92167 -9.91637 -9.91558 -9.91540 -9.91521 -9.91210 -9.90867 -9.90859 -9.90760 -9.90478 -9.90395 -9.89830 -9.89068 -0.92979 -0.88227 -0.85185 -0.84526 -0.83109 -0.81390 -0.76824 -0.71484 -0.69648 -0.69140 -0.68145 -0.67948 -0.65972 -0.61912 -0.59007 -0.57854 -0.56448 -0.55325 -0.54837 -0.53588 -0.52331 -0.49904 -0.48886 -0.48192 -0.47469 -0.46911 -0.43951 -0.42965 -0.42304 -0.41581 -0.41368 -0.40098 -0.39940 -0.39174 -0.38841 -0.38427 -0.37809 -0.37298 -0.37109 -0.36345 -0.35066 -0.34767 -0.34509 -0.33684 -0.33285 -0.32508 -0.32140 -0.31822 -0.30977 -0.30706 -0.30126 -0.29986 -0.28870 -0.27000 -0.25369 -0.23861 -0.23031 -0.20713 -0.19314 -0.19081 -0.18116 -0.16681 -0.15936 -0.05414 -0.04207 -0.03933 -0.01692 0.02828 0.04667 0.05235 0.07995 0.08667 0.09515 0.09738 0.09880 0.10160 0.10652 0.10907 0.11550 0.11606 0.13048 0.13354 0.13616 0.13950 0.14292 0.14722 0.14989 0.15049 0.15845 0.16169 0.16580 0.17042 0.17378 0.17915 0.18085 0.18899 0.19178 0.19950 0.20322 0.21120 0.21310 0.21393 0.22011 0.22494 0.23331 0.23622 0.23985 0.24515 0.24706 0.25451 0.27005 0.27220 0.27760 0.27950 0.28332 0.29798 0.30374 0.30683 0.30944 0.31326 0.31729 0.32742 0.32984 0.33372 0.33745 0.33861 0.34932 0.35169 0.35248 0.35806 0.36434 0.36915 0.37029 0.37350 0.37851 0.38803 0.39052 0.39672 0.39913 0.40001 0.40330 0.40631 0.41027 0.41955 0.42060 0.42307 0.42926 0.43268 0.44141 0.44964 0.45081 0.45718 0.46576 0.47316 0.47852 0.48205 0.48645 0.49725 0.50045 0.50495 0.52855 0.54083 0.54790 0.56637 0.57580 0.58269 0.60578 0.61008 0.61718 0.62310 0.63050 0.64557 0.65444 0.65966 0.67483 0.68121 0.69559 0.71302 0.73222 0.74240 0.74750 0.76988 0.79423 0.79775 0.81107 0.82435 0.83995 0.84862 0.85775 0.87076 0.89579 0.89765 0.90129 0.90953 0.91740 0.92870 0.93962 0.95069 0.95214 0.96232 0.96899 0.98042 0.98662 0.99826 1.01189 1.01331 1.03506 1.03882 1.04841 1.07514 1.08088 1.09686 1.11430 1.12201 1.13442 1.14128 1.15530 1.15662 1.19176 1.20316 1.20903 1.21874 1.23463 1.25561 1.26087 1.27876 1.31444 1.34871 1.35877 1.40711 1.41138 1.46061 1.46982 1.48987 1.52986 1.57245 1.57672 1.73530 22.27864 22.32754 22.50222 22.50538 22.50933 22.55180 22.56248 22.57293 22.57640 22.58647 22.61937 22.64390 22.65284 22.67290 22.68292 22.71130 22.74447 22.78095 31.48093 31.51162 31.52307 31.54330 31.59276 41.58533 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 O N N N N N 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 -0.299795 -0.085500 -0.148195 -0.388529 -0.109473 -0.688445 -0.355370 -0.367823 -0.377483 -0.386116 -0.321327 -0.404734 0.246881 -0.321382 0.157369 -0.181953 -0.347951 -0.221772 0.285373 -0.347809 -0.325171 -0.414575 -0.432528 0.504273 0.226988 0.194011 0.189629 0.206684 0.200581 0.218757 0.206526 0.270124 0.225483 0.195331 0.227422 0.249893 0.295163 0.216205 0.227845 0.229582 0.225978 0.272110 0.197448 0.220245 0.217642 0.310109 0.308280 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 N N N N N C C C C C C C C C C C C C C C C C C -0.299795 -0.085500 -0.148195 -0.093366 -0.109473 -0.070056 0.065629 0.028490 0.041854 0.090534 0.099487 0.072581 0.246881 -0.105177 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