Gaussian 09 GINC-KIMIK2019 CBGUSER 000224864 EM64L-G09RevD.01 1-Dec-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 256.17539999999985 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:50O1O1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;s5s7;s6s8;s9;s10;s11;s12;s1s5;s2s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16588.inp" -scrdir="/scratch/" chk=000224864.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 000224864 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 7 9 10 8 11 12 13 19 37 14 20 38 13 21 22 14 23 24 15 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 48 49 50 20 1.2208 1.2208 1.4954 1.4998 1.4907 1.4954 1.4998 1.4907 1.4813 1.3748 1.0222 1.4813 1.3748 1.0222 1.5464 1.1094 1.1122 1.5464 1.1094 1.1122 1.5293 1.1119 1.1129 1.5311 1.1137 1.1139 1.5293 1.1119 1.1129 1.5311 1.1137 1.1139 1.1174 1.1122 1.1174 1.1122 1.0948 1.0956 1.0987 1.0957 1.0958 1.095 1.0948 1.0956 1.0987 1.0957 1.0958 1.095 1.5565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 7 7 9 8 8 11 13 13 19 14 14 20 3 3 3 13 13 21 4 4 4 14 14 23 3 3 3 15 15 25 3 3 3 16 16 27 4 4 4 17 17 29 4 4 4 18 18 31 5 5 5 7 7 33 6 6 6 8 8 35 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 12 12 12 48 48 49 1 1 5 2 2 6 3 3 3 4 4 4 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 10 10 11 12 12 19 37 37 20 38 38 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 5 20 20 6 19 19 111.5279 112.4679 113.3788 111.5276 112.4677 113.3787 121.7455 117.7346 120.2131 121.7454 117.7346 120.2131 106.5471 113.4756 110.9787 110.9561 109.0119 105.8601 106.5471 113.4756 110.9786 110.9561 109.0119 105.8601 110.1008 112.7131 108.1608 110.0243 109.0489 106.6614 116.2837 107.1887 107.1999 109.7466 109.9322 105.9615 110.1007 112.7131 108.1607 110.0244 109.0489 106.6615 116.2836 107.1887 107.1999 109.7467 109.9322 105.9616 110.6036 109.8963 108.8939 109.6202 111.1206 106.6223 110.6037 109.8963 108.8938 109.6202 111.1206 106.6223 110.992 111.9928 110.9909 107.7875 107.8293 107.0489 110.8766 111.7481 112.047 107.2479 107.2319 107.4367 110.992 111.9927 110.991 107.7874 107.8293 107.0489 110.8766 111.7481 112.0469 107.2479 107.2319 107.4367 124.9459 121.6678 113.3767 124.9459 121.6678 113.3767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 19 19 19 37 37 37 13 13 37 37 20 20 20 38 38 38 14 14 38 38 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 5 5 3 3 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 14 14 14 14 14 14 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 13 21 22 13 21 22 15 25 26 15 25 26 16 27 28 16 27 28 14 23 24 14 23 24 17 29 30 17 29 30 18 31 32 18 31 32 7 33 34 7 33 34 1 20 1 20 8 35 36 8 35 36 2 19 2 19 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 6 2 6 -94.9508 27.4479 146.5017 136.3859 -101.2154 17.8384 161.0313 -75.7067 41.9658 -70.7911 52.4708 170.1434 63.9006 -172.9235 -59.5279 -63.7897 59.3861 172.7817 -94.9513 27.4474 146.5012 136.386 -101.2153 17.8386 161.0321 -75.706 41.9666 -70.791 52.471 170.1436 63.9004 -172.9238 -59.5281 -63.7893 59.3865 172.7822 99.6741 -21.4949 -137.9448 -73.9743 164.8567 48.4068 3.4142 -177.7055 176.908 -4.2118 99.6736 -21.4955 -137.9453 -73.9746 164.8564 48.4065 3.4142 -177.7052 176.9077 -4.2117 170.9862 -67.6813 49.9167 47.014 168.3464 -74.0555 -69.1851 52.1474 169.7454 170.9865 -67.681 49.917 47.0143 168.3468 -74.0552 -69.1849 52.1476 169.7457 -168.2486 71.2305 -48.3493 66.9319 -53.589 -173.1687 -49.7271 -170.248 70.1723 -179.8671 60.5419 -60.0968 58.2979 -61.2931 178.0682 -57.8675 -177.4585 61.9029 -168.2496 71.2296 -48.3501 66.9309 -53.5898 -173.1696 -49.7283 -170.249 70.1712 -179.8674 60.5415 -60.0971 58.2976 -61.2934 178.068 -57.8679 -177.4589 61.9025 -171.0784 9.9997 10.0001 -168.9218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 300 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 12082 LenP2D= 36541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.97D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00193 0.00230 0.00283 0.00341 0.00355 0.00374 0.00379 0.00390 0.00430 0.00438 0.00502 0.00615 0.00618 0.00780 0.01139 0.01356 0.01470 0.01507 0.02024 0.02629 0.03682 0.03820 0.03907 0.03984 0.04084 0.04153 0.04262 0.04466 0.04587 0.04816 0.05277 0.05313 0.05380 0.05387 0.05408 0.05418 0.05422 0.05469 0.05470 0.05481 0.05509 0.05596 0.05602 0.05626 0.05657 0.05697 0.08843 0.08885 0.09324 0.09342 0.09412 0.09532 0.09880 0.09934 0.12144 0.12591 0.12796 0.12852 0.12927 0.13012 0.13202 0.13223 0.13670 0.15748 0.15932 0.15981 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16030 0.16135 0.16209 0.19023 0.19248 0.19512 0.20118 0.21335 0.21587 0.21913 0.21947 0.21993 0.22004 0.22041 0.22147 0.23053 0.24488 0.24999 0.25017 0.25039 0.25476 0.27227 0.27957 0.27977 0.29325 0.29488 0.29577 0.30092 0.31800 0.31829 0.32083 0.32191 0.32226 0.32249 0.32296 0.32340 0.32364 0.32371 0.32401 0.32405 0.32457 0.32476 0.32541 0.32662 0.32872 0.32931 0.33371 0.33427 0.33622 0.33808 0.33828 0.33877 0.34154 0.34157 0.34173 0.34178 0.34244 0.34267 0.34284 0.34323 0.34423 0.34864 0.35724 0.36393 0.43989 0.44198 0.49652 0.50082 0.79077 0.95026 RFO step: Lambda=-9.83908135D-08. 1 2 3 0.00166580 0.00000122 0.00000000 0.00000042 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.40968 2.40969 2.79305 2.80353 2.80331 2.79311 2.80347 2.80333 2.77657 2.57897 1.94117 2.77661 2.57894 1.94116 2.93800 2.10961 2.08810 2.93797 2.10962 2.08809 2.91046 2.11619 2.09242 2.93652 2.08946 2.09086 2.91045 2.11617 2.09242 2.93652 2.08949 2.09085 2.08470 2.08703 2.08472 2.08703 2.08912 2.08791 2.08691 2.09016 2.08896 2.08961 2.08912 2.08792 2.08691 2.09016 2.08895 2.08961 2.92164 1.97597 2.00303 2.02295 1.97603 2.00306 2.02279 2.14627 2.12724 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-0.00006 -0.00001 0.00008 -0.00006 -0.00002 0.00008 -0.00005 0.00002 0.00019 -0.00021 -0.00013 0.00004 0.00078 0.00049 0.00057 0.00099 0.00069 0.00078 -0.00009 0.00001 -0.00007 -0.00027 -0.00018 -0.00025 0.00002 0.00006 0.00021 -0.00009 -0.00006 0.00010 -0.00021 -0.00018 -0.00021 -0.00021 -0.00018 -0.00020 0.00097 0.00101 0.00093 0.00096 0.00100 0.00091 -0.00155 -0.00148 -0.00152 -0.00111 -0.00105 -0.00108 -0.00004 0.00008 -0.00044 -0.00033 -0.00134 -0.00128 -0.00133 -0.00087 -0.00080 -0.00085 -0.00002 0.00009 -0.00047 -0.00036 0.00059 0.00056 0.00068 0.00052 0.00050 0.00061 0.00044 0.00042 0.00053 0.00029 0.00027 0.00041 0.00032 0.00030 0.00044 0.00017 0.00016 0.00029 0.00016 0.00018 0.00023 0.00037 0.00038 0.00043 0.00031 0.00033 0.00038 0.00027 0.00025 0.00026 0.00019 0.00017 0.00018 0.00021 0.00019 0.00020 0.00081 0.00088 0.00087 0.00068 0.00075 0.00073 0.00079 0.00087 0.00085 0.00013 0.00009 0.00012 0.00011 0.00006 0.00009 0.00015 0.00011 0.00014 0.00039 0.00029 0.00028 0.00019 0.00016 0.00016 0.00018 -0.00007 0.00009 0.00009 0.00005 0.00008 0.00007 -0.00006 0.00000 0.00005 -0.00005 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00009 0.00001 -0.00005 -0.00001 0.00001 -0.00009 0.00006 -0.00001 -0.00003 0.00001 0.00000 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00026 0.00003 0.00002 -0.00012 -0.00008 -0.00016 0.00008 -0.00007 0.00000 0.00005 -0.00007 0.00000 0.00005 -0.00008 0.00007 -0.00003 0.00011 -0.00022 0.00014 -0.00009 -0.00002 -0.00002 0.00014 -0.00017 0.00016 -0.00023 0.00003 0.00014 -0.00014 0.00021 0.00002 0.00001 0.00001 -0.00011 0.00007 0.00004 -0.00003 0.00002 0.00013 -0.00001 -0.00009 -0.00001 -0.00005 -0.00002 0.00000 -0.00005 0.00005 0.00007 -0.00007 -0.00009 0.00001 -0.00006 -0.00009 0.00018 0.00005 -0.00010 0.00002 -0.00007 -0.00009 0.00018 0.00007 0.00005 -0.00009 0.00004 0.00002 0.00002 -0.00004 0.00004 0.00007 -0.00002 -0.00005 -0.00004 0.00000 0.00004 -0.00008 0.00008 -0.00003 0.00000 -0.00001 0.00005 0.00007 -0.00002 -0.00003 -0.00005 -0.00001 -0.00007 -0.00007 0.00015 -0.00007 -0.00008 0.00015 -0.00017 -0.00004 0.00016 -0.00005 0.00009 0.00029 0.00047 0.00012 0.00025 0.00041 0.00006 0.00019 -0.00030 -0.00019 -0.00028 -0.00024 -0.00013 -0.00021 -0.00011 -0.00002 0.00016 0.00003 0.00013 0.00031 -0.00054 -0.00054 -0.00054 -0.00080 -0.00080 -0.00080 0.00081 0.00087 0.00077 0.00104 0.00109 0.00099 -0.00103 -0.00088 -0.00091 -0.00045 -0.00029 -0.00032 -0.00005 0.00032 -0.00060 -0.00023 -0.00079 -0.00063 -0.00067 -0.00014 0.00002 -0.00002 -0.00003 0.00035 -0.00064 -0.00026 0.00077 0.00067 0.00078 0.00066 0.00056 0.00067 0.00056 0.00045 0.00056 0.00045 0.00035 0.00048 0.00044 0.00034 0.00048 0.00027 0.00017 0.00031 -0.00015 -0.00016 -0.00007 0.00009 0.00008 0.00017 0.00002 0.00001 0.00010 0.00046 0.00046 0.00043 0.00038 0.00038 0.00035 0.00036 0.00036 0.00032 0.00051 0.00057 0.00059 0.00040 0.00046 0.00048 0.00051 0.00057 0.00059 0.00033 0.00030 0.00029 0.00031 0.00028 0.00026 0.00031 0.00028 0.00027 0.00032 -0.00004 -0.00003 -0.00039 2.40984 2.40985 2.79323 2.80346 2.80340 2.79320 2.80352 2.80341 2.77663 2.57891 1.94116 2.77666 2.57889 1.94115 2.93807 2.10953 2.08810 2.93805 2.10953 2.08810 2.91041 2.11617 2.09243 2.93642 2.08952 2.09085 2.91042 2.11618 2.09242 2.93642 2.08949 2.09086 2.08469 2.08702 2.08471 2.08702 2.08912 2.08794 2.08690 2.09016 2.08893 2.08961 2.08911 2.08792 2.08690 2.09016 2.08893 2.08961 2.92139 1.97599 2.00305 2.02283 1.97595 2.00290 2.02287 2.14619 2.12724 2.00928 2.14614 2.12728 2.00930 1.93070 1.96599 1.91155 1.90672 1.87930 1.86656 1.93069 1.96600 1.91151 1.90673 1.87927 1.86662 1.97911 1.95595 1.87148 1.90920 1.89207 1.85006 2.02816 1.88975 1.87161 1.90743 1.90650 1.85234 1.97922 1.95600 1.87141 1.90923 1.89196 1.85003 2.02815 1.88974 1.87164 1.90743 1.90649 1.85234 1.96525 1.89912 1.89640 1.88825 1.92394 1.88933 1.96523 1.89925 1.89630 1.88818 1.92401 1.88932 1.92256 1.95597 1.92285 1.87545 1.89674 1.88861 1.92223 1.95025 1.94184 1.87928 1.88151 1.88620 1.92256 1.95598 1.92286 1.87542 1.89674 1.88862 1.92222 1.95027 1.94182 1.87928 1.88150 1.88621 2.20050 2.12641 1.95624 2.20047 2.12642 1.95626 -1.52624 0.61332 2.68818 2.38045 -1.76318 0.31168 2.85051 -1.26059 0.76261 -1.06525 1.10684 3.13003 1.22145 -2.90830 -0.91637 -1.13406 1.01938 3.01131 -1.52569 0.61388 2.68880 2.38115 -1.76246 0.31246 2.84994 -1.26100 0.76215 -1.06607 1.10618 3.12933 1.22169 -2.90808 -0.91613 -1.13362 1.01980 3.01175 1.45442 -0.63882 -2.69236 -1.65251 2.53743 0.48390 0.01425 -3.13629 3.12333 -0.02721 1.45258 -0.64065 -2.69419 -1.65461 2.53535 0.48180 0.01409 -3.13645 3.12342 -0.02712 3.08215 -1.10152 0.96133 0.90840 3.00791 -1.21243 -1.11276 0.98675 3.04960 3.08243 -1.10115 0.96169 0.90866 3.00828 -1.21207 -1.11256 0.98705 3.04989 -3.02698 1.16919 -0.93466 1.05901 -1.02801 -3.13185 -0.95087 -3.03789 1.14145 -3.11007 1.08523 -1.02481 1.02890 -1.05899 3.11415 -0.99068 -3.07856 1.09458 -3.02666 1.16954 -0.93433 1.05917 -1.02782 -3.13169 -0.95063 -3.03762 1.14169 -3.11006 1.08522 -1.02483 1.02893 -1.05897 3.11416 -0.99064 -3.07854 1.09459 -3.11138 0.03872 0.03873 -3.09435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000015 0.006079 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591560e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 7 9 10 8 11 12 13 19 37 14 20 38 13 21 22 14 23 24 15 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 48 49 50 20 1.2751 1.2752 1.478 1.4836 1.4834 1.4781 1.4835 1.4835 1.4693 1.3647 1.0272 1.4693 1.3647 1.0272 1.5547 1.1164 1.105 1.5547 1.1164 1.105 1.5401 1.1198 1.1073 1.5539 1.1057 1.1064 1.5401 1.1198 1.1073 1.5539 1.1057 1.1064 1.1032 1.1044 1.1032 1.1044 1.1055 1.1049 1.1043 1.1061 1.1054 1.1058 1.1055 1.1049 1.1043 1.1061 1.1054 1.1058 1.5461 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 A90 7 7 9 8 8 11 13 13 19 14 14 20 3 3 3 13 13 21 4 4 4 14 14 23 3 3 3 15 15 25 3 3 3 16 16 27 4 4 4 17 17 29 4 4 4 18 18 31 5 5 5 7 7 33 6 6 6 8 8 35 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 12 12 12 48 48 49 1 1 5 2 2 6 3 3 3 4 4 4 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 10 10 11 12 12 19 37 37 20 38 38 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 5 20 20 6 19 19 113.2146 114.7651 115.9063 113.2182 114.7671 115.8974 122.972 121.8817 115.1202 122.9684 121.8844 115.1215 110.6261 112.6386 109.5255 109.2408 107.6884 106.9379 110.6258 112.6446 109.5225 109.2396 107.684 106.9402 113.408 112.0662 107.22 109.3971 108.3952 105.9996 116.204 108.2743 107.2416 109.2836 109.2323 106.1329 113.4 112.0633 107.2245 109.3959 108.4015 106.002 116.2055 108.2742 107.2399 109.2844 109.2298 106.1351 112.6056 108.8112 108.6588 108.1938 110.2236 108.2478 112.605 108.818 108.6544 108.1899 110.2272 108.2463 110.1518 112.0738 110.1691 107.4544 108.6738 108.2116 110.1334 111.737 111.26 107.6775 107.8047 108.0717 110.1524 112.074 110.1674 107.4554 108.6748 108.2105 110.1322 111.7385 111.2594 107.6768 107.8048 108.0726 126.0838 121.8385 112.0756 126.0818 121.839 112.077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 19 19 19 37 37 37 13 13 37 37 20 20 20 38 38 38 14 14 38 38 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 5 3 3 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 14 14 14 14 14 14 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 13 21 22 13 21 22 15 25 26 15 25 26 16 27 28 16 27 28 14 23 24 14 23 24 17 29 30 17 29 30 18 31 32 18 31 32 7 33 34 7 33 34 1 20 1 20 8 35 36 8 35 36 2 19 2 19 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 6 2 -87.4375 35.1427 154.0118 136.3921 -101.0277 17.8415 163.2955 -72.2335 43.6799 -61.0575 63.4135 179.3268 70.001 -166.6225 -52.4882 -64.9632 58.4133 172.5476 -87.4091 35.1737 154.0475 136.4282 -100.9891 17.8848 163.3203 -72.2189 43.6985 -61.0354 63.4254 179.3428 69.9511 -166.6703 -52.5345 -65.011 58.3675 172.5034 83.3912 -36.5518 -154.2088 -94.6564 145.4007 27.7437 0.8192 -179.7148 178.9881 -1.5458 83.2719 -36.6704 -154.3269 -94.7944 145.2632 27.6067 0.809 -179.7256 178.9957 -1.539 176.5498 -63.1511 55.0352 52.0094 172.3085 -69.5053 -63.7884 56.5107 174.6969 176.5843 -63.1111 55.0731 52.0372 172.3417 -69.474 -63.7605 56.5441 174.7283 -173.4244 66.9985 -53.5479 60.6716 -58.9055 -179.4518 -54.482 -174.0592 65.3945 -178.2202 62.1531 -58.7417 58.9294 -60.6972 178.4079 -56.7823 -176.4089 62.6962 -173.444 66.9771 -53.5668 60.6628 -58.9162 -179.4601 -54.4965 -174.0755 65.3807 -178.2125 62.1616 -58.735 58.9356 -60.6903 178.4131 -56.7778 -176.4037 62.6997 -178.2876 2.2211 2.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.17539999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:50O1O1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;s5s7;s6s8;s9;s10;s11;s12;s1s5;s2s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.514093 0.000000 4.829352 6.329718 0.000000 6.329715 4.829341 10.469807 0.000000 2.302884 2.759209 3.757893 7.121975 0.000000 2.759208 2.302884 7.121983 3.757893 3.649649 0.000000 3.710067 4.903605 1.495431 9.013009 2.489573 5.759635 0.000000 4.903603 3.710059 9.013012 1.495429 5.759629 2.489575 7.566859 0.000000 5.993065 6.879485 1.499787 11.327482 4.459794 8.038018 2.476229 9.920278 0.000000 5.490654 7.324623 1.490719 11.082728 4.878849 7.897487 2.482430 9.599613 2.499189 0.000000 6.879483 5.993057 11.327484 1.499786 8.038013 4.459794 9.920276 2.476222 12.298757 11.869017 0.000000 7.324613 5.490634 11.082717 1.490718 7.897470 4.878844 9.599598 2.482424 11.869006 11.633188 2.499184 0.000000 2.865989 4.234042 2.438244 8.484987 1.481312 4.936996 1.546434 7.075336 3.268360 3.651021 9.324275 9.263139 0.000000 4.234041 2.865989 8.484993 2.438242 4.936996 1.481312 7.075341 1.546434 9.324279 9.263155 3.268359 3.651017 6.309758 0.000000 7.044311 8.220503 2.482885 12.685321 5.674720 9.261628 3.795083 11.267873 1.529321 3.080581 13.596358 13.296814 4.342190 10.598072 0.000000 6.252648 7.637664 2.566670 11.226029 5.539915 8.380722 3.103836 9.773774 3.122357 1.531073 12.095701 11.587439 4.571584 9.634721 3.900787 0.000000 8.220509 7.044311 12.685329 2.482882 9.261632 5.674727 11.267877 3.795079 13.596364 13.296830 1.529321 3.080572 10.598077 4.342196 14.891993 13.537100 0.000000 7.637646 6.252621 11.226009 2.566667 8.380694 5.539903 9.773750 3.103825 12.095682 11.587430 3.122346 1.531072 9.634694 4.571574 13.537078 11.412072 3.900771 0.000000 1.220831 2.430730 4.703558 6.055488 1.374797 2.451727 3.403981 4.655018 5.639156 5.586824 6.838736 6.953840 2.495466 3.861044 6.821802 6.228012 8.111552 7.406731 0.000000 2.430730 1.220831 6.055494 4.703552 2.451727 1.374797 4.655022 3.403977 6.838740 6.953854 5.639152 5.586810 3.861044 2.495465 8.111547 7.406755 6.821806 6.227991 1.556527 0.000000 4.287269 4.643425 2.188363 8.898688 2.666600 5.890111 1.109420 7.505950 2.578953 3.124728 9.938090 9.347302 2.202153 7.070478 4.082179 3.293827 11.244759 9.543514 3.706187 4.666106 0.000000 3.369998 4.945590 2.159664 8.581200 2.810162 5.483328 1.112174 7.104635 3.378484 2.514053 9.416915 9.139978 2.179210 6.797829 4.622071 2.939911 10.828062 9.168151 3.299088 4.540061 1.772611 0.000000 4.643427 4.287263 8.898695 2.188361 5.890108 2.666604 7.505953 1.109421 9.938098 9.347321 2.578943 3.124721 7.070477 2.202154 11.244761 9.543542 4.082171 3.293813 4.666104 3.706186 7.571818 6.914423 0.000000 4.945585 3.369985 8.581199 2.159662 5.483317 2.810161 7.104631 1.112174 9.416914 9.139987 3.378475 2.514045 6.797820 2.179210 10.828056 9.168171 4.622065 2.939897 4.540052 3.299081 6.914415 6.638673 1.772611 0.000000 6.592986 7.169181 2.184817 11.549499 4.999615 8.477389 2.902144 10.161190 1.111886 2.751011 12.591073 11.958153 3.995733 9.690910 2.177070 2.782533 13.896596 12.111526 6.166278 7.243066 2.655422 3.654597 10.204661 9.550548 0.000000 5.792659 6.267225 2.127990 10.901146 3.962076 7.602406 2.569793 9.545757 1.112887 3.433142 11.920406 11.465591 2.947873 8.832641 2.165247 4.054913 13.148105 11.823453 5.262371 6.342550 2.479639 3.643385 9.671445 9.062066 1.784481 0.000000 6.349600 8.298809 2.108026 12.127587 5.744796 8.852175 3.417358 10.641317 2.714300 1.113684 12.883329 12.715508 4.397126 10.247950 2.693261 2.176389 14.307079 12.682102 6.497477 7.915930 4.059028 3.581421 10.374384 10.215133 3.036126 3.749997 0.000000 4.935343 7.214174 2.108335 10.638057 4.805996 7.462431 2.696361 9.143528 3.430362 1.113903 11.310414 11.252234 3.651019 8.855336 3.989343 2.178939 12.766193 11.150629 5.256603 6.674153 3.546167 2.353403 8.781049 8.766649 3.794322 4.228044 1.778580 0.000000 7.169169 6.592967 11.549488 2.184815 8.477372 4.999607 10.161175 2.902131 12.591062 11.958152 1.111886 2.751006 9.690894 3.995725 13.896580 12.111532 2.177070 2.782519 7.243050 6.166264 10.204641 9.550535 2.655403 3.654581 12.842425 12.302261 12.979976 11.344967 0.000000 6.267228 5.792655 10.901156 2.127987 7.602407 3.962079 9.545762 2.569789 11.920413 11.465611 1.112887 3.433137 8.832643 2.947872 13.148105 11.823480 2.165247 4.054904 6.342553 5.262371 9.671445 9.062076 2.479634 3.643380 12.302279 11.543976 12.437403 10.861428 1.784482 0.000000 8.298801 6.349583 12.127577 2.108023 8.852160 5.744791 10.641303 3.417352 12.883317 12.715508 2.714297 1.113683 10.247935 4.397123 14.307063 12.682110 2.693253 2.176388 7.915918 6.497466 10.374366 10.215124 4.059021 3.581413 12.979976 12.437383 13.793987 12.340691 3.036125 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9.448459 9.509937 3.749102 3.732692 6.428867 1.103187 10.796383 9.977682 4.662737 4.942428 4.134400 2.660273 7.204618 7.030588 3.088376 2.446270 9.735299 8.921614 10.458797 9.096346 4.573671 3.524293 4.323174 3.477413 6.659489 6.967547 0.000000 4.607529 3.923369 9.046456 2.717330 5.664823 2.101593 7.680851 2.196390 10.041144 9.658434 2.983039 4.135524 6.959195 1.104406 11.345815 10.136548 4.024061 5.147422 4.484581 3.338531 7.797218 7.218328 2.594071 3.085093 10.374684 9.669992 10.596102 9.060595 3.735172 2.286597 4.685852 4.345981 6.967435 7.686541 1.788766 0.000000 3.217981 2.238963 4.406723 6.776278 1.027221 3.779913 3.135816 5.479367 4.839032 5.615682 7.891684 7.301226 2.192790 4.866016 6.172260 6.238972 9.146531 7.859156 2.026800 2.434522 3.003611 3.549896 5.766480 4.926254 5.191406 4.181869 6.458789 5.620144 8.283027 7.651132 8.218344 6.661235 2.992685 2.415414 4.775129 5.746519 0.000000 2.239011 3.217970 6.777976 4.407632 3.779956 1.027217 5.481077 3.136796 7.892978 7.303532 4.840124 5.616663 4.866124 2.192834 9.147663 7.862915 6.173423 6.239662 2.434560 2.026798 5.768341 4.928951 3.005219 3.550636 8.284808 7.651624 8.220044 6.663343 5.192496 4.183105 6.459827 5.621281 4.774421 5.746149 2.992381 2.414977 4.204446 0.000000 7.868295 8.851299 3.469887 13.151773 6.415855 9.962272 4.623157 11.746916 2.183431 4.112085 14.153263 13.576022 5.126387 11.281661 1.105512 4.696612 15.545263 13.748436 7.579471 8.805475 4.739044 5.522137 11.694185 11.149581 2.525152 2.463508 3.760214 5.087136 14.303440 13.855140 14.581507 12.941702 5.474852 4.540244 11.366276 12.048884 6.635275 9.934320 0.000000 7.486113 9.104361 2.878929 13.095965 6.517220 9.835994 4.300872 11.641355 2.207209 2.866885 13.956158 13.613202 5.136408 11.224352 1.104872 3.444391 15.411814 13.677043 7.464947 8.830756 4.629578 4.917398 11.424037 11.140539 2.542276 3.099077 2.230292 3.841901 14.002971 13.599466 14.661167 13.103478 5.288637 4.904244 11.478583 11.914029 6.965492 9.643116 1.782032 0.000000 6.840092 8.399068 2.748220 12.638742 5.749763 9.178588 4.033491 11.204466 2.182779 3.359695 13.523864 13.247500 4.314098 10.575375 1.104347 4.471695 14.916670 13.513461 6.763164 8.139856 4.564017 4.808376 11.108391 10.756006 3.104386 2.534950 2.872856 4.077098 13.706927 13.098850 14.245983 12.699492 4.321669 3.862263 10.726132 11.220823 6.196763 9.013395 1.795420 1.789691 0.000000 6.568826 8.749687 3.509927 11.592139 6.556006 8.803145 4.159090 10.157504 4.170537 2.195751 12.180664 12.118446 5.605715 10.109756 4.618932 1.106067 13.717019 11.828813 6.911590 8.178067 4.412283 3.846350 9.595236 9.787290 3.949365 5.185537 2.517548 2.503414 11.935181 11.862694 13.218480 11.878151 5.720688 6.128478 10.699981 10.708010 7.204094 8.413723 5.474030 4.001069 5.163136 0.000000 6.789696 8.342780 2.899137 11.636775 6.139587 8.873438 3.666827 10.207317 2.944583 2.215634 12.420811 12.025267 5.138256 10.157972 3.489824 1.105428 13.932503 11.792400 6.812864 8.013574 3.615456 3.813762 9.807523 9.671758 2.396127 3.948620 2.552727 3.115375 12.262054 12.191800 13.120297 11.630354 5.526204 5.394646 10.588869 10.893475 6.590086 8.673086 4.130993 3.010613 4.317792 1.785472 0.000000 5.475326 7.171204 2.867373 10.062268 5.196341 7.425361 2.944353 8.637934 3.567255 2.209882 10.764201 10.500046 4.484865 8.670513 4.574009 1.105775 12.289776 10.228267 5.590805 6.714132 2.902547 2.633456 8.151913 8.172255 3.203730 4.355594 3.111911 2.558334 10.556442 10.532415 11.601931 10.200735 4.864031 5.069759 9.205117 9.369774 5.728492 7.179210 5.361905 4.346209 5.192684 1.787200 1.789714 0.000000 8.852676 7.867173 13.153291 3.469802 9.962283 6.416427 11.748083 4.623309 14.153859 13.578494 2.183439 4.111526 11.282012 5.126478 15.546116 13.751916 1.105515 4.696679 8.805993 7.579351 11.694810 11.151667 4.739560 5.522182 14.304007 13.854714 14.583794 12.944327 2.525081 2.463708 3.759015 5.086403 11.366635 12.048826 5.474102 4.540719 9.933646 6.636731 16.247282 16.024031 15.539125 14.180543 14.517550 12.835103 0.000000 9.104901 7.483928 13.095877 2.878609 9.834828 6.517239 11.641074 4.300628 13.955065 13.614055 2.207216 2.866015 11.223426 5.136262 15.410844 13.678928 1.104879 3.444324 8.830318 7.463964 11.423228 11.141171 4.629517 4.917005 14.001873 13.597362 14.661835 13.104478 2.542327 3.099155 2.228749 3.840709 11.477687 11.912753 5.287859 4.904659 9.641165 6.966457 16.022164 15.929128 15.499156 14.187998 14.339836 12.706157 1.782052 0.000000 8.399944 6.839203 12.639664 2.748156 9.178439 5.750242 11.205218 4.033634 13.523829 13.249290 2.182752 3.359289 10.575433 4.314336 14.916679 13.516256 1.104343 4.471836 8.140133 6.763052 11.108610 10.757733 4.564472 4.808246 13.706922 13.097848 14.247501 12.701456 3.104349 2.534920 2.872181 4.076286 10.726242 11.220425 4.320975 3.863269 9.012747 6.197817 15.538247 15.500100 14.886447 14.070127 14.210326 12.622273 1.795431 1.789681 0.000000 8.749402 6.564990 11.589673 3.509940 8.800283 6.555561 10.155050 4.158796 12.177260 12.116803 4.170726 2.195737 10.106990 5.605609 13.713635 11.828234 4.618822 1.106067 8.176447 6.909509 9.592433 9.785487 4.411601 3.846163 11.931840 11.858381 13.216750 11.876476 3.949637 5.185751 2.517591 2.503327 10.697126 10.705209 5.720779 6.128587 8.409721 7.204803 14.176377 14.185442 14.066733 12.407581 12.261647 10.764717 5.473842 4.000742 5.163083 0.000000 8.342503 6.785985 11.634871 2.899253 8.870761 6.138974 10.205262 3.666334 12.418079 12.024173 2.945060 2.215649 10.155463 5.137870 13.929950 11.792377 3.490409 1.105424 8.011980 6.810727 9.805140 9.670313 3.614497 3.813409 12.259351 12.188172 13.119123 11.629198 2.396514 3.949026 2.552724 3.115353 10.586201 10.890931 5.525926 5.394430 8.669374 6.590710 14.514281 14.338149 14.207771 12.262218 12.367646 10.737784 4.131455 3.011235 4.318440 1.785460 0.000000 7.170665 5.470710 10.059845 2.867351 7.422030 5.195439 8.635383 2.943772 10.760984 10.498517 3.567759 2.209876 8.667407 4.484275 12.286686 10.227982 4.574302 1.105776 6.712064 5.588085 8.149124 8.170330 2.901705 2.632925 10.553387 10.528247 11.600319 10.199088 3.204529 4.356120 3.111929 2.558309 9.201825 9.366664 4.863614 5.069303 7.174662 5.728994 12.831339 12.703959 12.619084 10.765047 10.737581 9.167483 5.362305 4.346326 5.192862 1.787201 1.789721 0.000000 0.7390280 0.0810016 0.0790689 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 12190 LenP2D= 36837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.82D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -919.195613776129 -919.365029556867 -0.169415780738 -919.515671555933 -0.150641999066 -918.661740980158 0.853930575775 -919.632722485965 -0.970981505807 -919.699806174840 -0.067083688874 -919.717925559651 -0.018119384811 -919.718471265672 -0.000545706022 -919.718493783127 -0.000022517454 -919.718765233941 -0.000271450815 -919.718764961427 0.000000272515 -919.718765591848 -0.000000630421 -919.718765811485 -0.000000219638 -919.718765853799 -0.000000042314 -919.718765855167 -0.000000001368 -919.718765855232 -0.000000000065 -919.718765855171 0.000000000061 -919.718765855 17 9.155298233383e+02 -5.233018011733e+03 1.852895712948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.31386757e-06 -7.58403204e-01 -4.65536859e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003367338 -0.004583653 0.072551718 -0.003367335 -0.004494662 -0.072557950 -0.004808107 -0.012074876 -0.010160232 0.004807112 -0.012087616 0.010146587 0.006836475 0.002132796 0.004029615 -0.006835919 0.002137515 -0.004028325 0.005094573 0.006353646 0.009868296 -0.005093101 0.006365890 -0.009860847 -0.003882802 0.007255093 0.007470876 0.004801690 0.009558543 0.010436502 0.003883366 0.007267824 -0.007462664 -0.004801859 0.009571930 -0.010425643 -0.007557118 0.003496802 0.000588395 0.007556957 0.003497320 -0.000583491 0.002935942 0.002250842 -0.000681689 0.001006561 -0.004179945 -0.001970775 -0.002937302 0.002249831 0.000684814 -0.001006760 -0.004185421 0.001965638 -0.007316642 0.005812740 -0.063535302 0.007316423 0.005733569 0.063543391 0.000945716 0.000611898 -0.003375774 0.002760506 0.003764730 -0.000762162 -0.000945555 0.000608521 0.003376229 -0.002760023 0.003763911 0.000767016 -0.000912232 -0.001808117 -0.001984437 0.000562470 -0.002502609 0.003497848 -0.004423665 -0.001892612 -0.000108327 0.002121026 0.000160280 -0.003831742 0.000912052 -0.001811813 0.001983491 -0.000562743 -0.002498256 -0.003500157 0.004423333 -0.001893015 0.000105441 -0.002120922 0.000154066 0.003832582 -0.003095270 -0.003620804 -0.009357785 -0.000813976 -0.004989900 0.000254773 0.003095585 -0.003632136 0.009352972 0.000813577 -0.004989981 -0.000261339 -0.007283000 0.000170355 0.000144207 0.007282920 0.000171369 -0.000143148 0.004140559 0.001216256 -0.006159574 0.003896754 -0.004506542 0.001605024 -0.003081371 0.002811809 0.001631049 0.002529291 -0.003949399 0.004742125 0.003906119 -0.000445863 -0.004929590 -0.006968250 -0.001046462 -0.001375632 -0.004140367 0.001208767 0.006160811 -0.003897105 -0.004504516 -0.001611075 0.003082560 0.002813478 -0.001627840 -0.002529188 -0.003943279 -0.004746927 -0.003906372 -0.000450156 0.004928483 0.006968082 -0.001048145 0.001374548 0.072557950 0.012066760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.734805345537 -919.734978272220 -0.000172926683 -919.734972485217 0.000005787002 -919.734979128722 -0.000006643505 -919.735263650240 -0.000284521518 -919.735264183784 -0.000000533544 -919.735264151659 0.000000032125 -919.735264209834 -0.000000058175 -919.735264224067 -0.000000014233 -919.735264224477 -0.000000000410 -919.735264224535 -0.000000000058 -919.735264224565 -0.000000000030 -919.735264225 12 9.150992588987e+02 -5.234683532515e+03 1.853923469280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 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 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 -18.742809 -18.742805 -14.031538 -14.031533 -13.983338 -13.983325 -10.003778 -10.003723 -9.931734 -9.931723 -9.919089 -9.919065 -9.918939 -9.918923 -9.915478 -9.915460 -9.882989 -9.882981 -9.881183 -9.881169 -0.963882 -0.937865 -0.859110 -0.845630 -0.830881 -0.829560 -0.697107 -0.689363 -0.682365 -0.682239 -0.650907 -0.639898 -0.594531 -0.575513 -0.570160 -0.569366 -0.539182 -0.521945 -0.513658 -0.497546 -0.497509 -0.452372 -0.438894 -0.432130 -0.425937 -0.413698 -0.406185 -0.402412 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0.428365 0.428908 0.431292 0.439068 0.446482 0.458739 0.458964 0.468322 0.476042 0.480161 0.482137 0.495941 0.510110 0.528090 0.532125 0.545712 0.547848 0.598588 0.619639 0.633054 0.655596 0.696773 0.716095 0.730532 0.756980 0.757623 0.780645 0.789642 0.799232 0.807339 0.819048 0.831732 0.836376 0.841141 0.868208 0.886748 0.895432 0.900167 0.920905 0.921089 0.924931 0.931491 0.938796 0.957348 0.959946 0.963053 0.980540 0.986898 0.989404 1.012331 1.022002 1.042785 1.060886 1.062186 1.078054 1.079013 1.087753 1.092318 1.094311 1.098116 1.113929 1.117180 1.124948 1.126844 1.146514 1.148736 1.154388 1.165587 1.169926 1.177772 1.178525 1.238265 1.272977 1.285733 1.306946 1.351112 1.361367 1.363056 1.369072 1.490384 1.492123 1.510567 1.531785 1.648451 1.736036 22.344390 22.487417 22.490687 22.543165 22.546710 22.555631 22.558365 22.568155 22.626520 22.626835 22.643739 22.643921 22.647753 22.648081 31.479100 31.492845 31.533383 31.537630 41.539468 41.566866 29.117927 29.117921 22.045190 22.045245 22.049715 22.049719 15.958807 15.954198 15.958153 15.958159 15.958304 15.958302 15.959368 15.959369 15.959420 15.959420 15.957078 15.957078 15.957468 15.957468 2.347466 2.612945 1.972785 2.138116 1.750658 1.842735 1.538358 1.475010 1.403737 1.404283 1.543490 1.534524 1.640873 1.494956 1.351892 1.377456 1.618317 1.592035 1.353953 1.388686 1.377931 1.233409 1.121435 1.088706 1.130905 1.219695 1.288734 1.248364 1.161445 1.214692 1.890269 1.449986 1.299181 1.138387 1.088292 1.257649 1.370348 1.258027 1.899408 1.306368 1.116813 1.217797 1.198821 1.280066 1.406014 1.162274 1.214607 1.198033 1.392897 1.233547 1.263742 1.200573 1.202341 2.267561 1.918157 2.092517 2.444919 1.740635 1.734506 2.165645 2.306828 1.300942 1.316681 1.084896 1.145099 1.427339 1.219243 1.030260 1.062363 1.227254 1.154015 1.345562 1.303112 1.361872 1.348525 1.207693 1.207277 1.317857 1.262705 1.323074 1.100888 1.081364 1.134961 1.306746 1.223437 1.120637 1.279347 1.183222 0.995476 1.002730 1.200364 1.258973 1.208523 1.187839 1.530174 1.704665 1.298011 1.390674 1.325427 1.766081 1.411685 1.389420 1.427744 1.216272 1.274771 1.219744 1.425464 1.502715 1.237007 1.226221 1.513198 1.643241 1.749359 1.434127 1.607847 1.611446 1.546247 1.629376 1.824835 1.588973 1.605751 1.596130 1.960764 2.078403 1.617326 1.910229 1.871355 2.638735 2.025377 2.244039 2.246525 2.439747 2.468291 1.813533 1.971734 2.245069 2.199340 1.887410 1.923993 2.043097 2.609707 2.000492 2.364423 2.003454 2.334890 2.003094 2.191403 2.001101 1.888062 2.145287 1.915969 3.447483 2.116593 2.088931 2.370541 2.196583 2.146682 2.112525 2.713619 2.350469 2.456889 2.514323 2.545898 2.560806 2.598656 2.642713 2.753883 2.635925 2.660158 2.761620 2.884922 2.948488 2.922729 2.875510 2.815341 2.932354 2.906174 2.773049 2.979759 3.001785 2.788343 2.906756 2.887137 2.868909 2.721924 2.864305 2.613386 2.579013 2.604104 2.605810 2.577683 2.600203 2.514405 2.542610 2.671223 2.686855 2.613180 2.635708 2.640298 2.619027 2.574170 2.753825 2.660593 2.675225 2.708187 2.702850 2.713994 2.789992 2.966859 2.831163 3.275428 2.724539 2.731451 3.286540 3.740562 3.913321 3.396706 3.407479 5.121587 5.181612 57.418727 57.404810 57.404752 57.410563 57.410427 57.400077 57.408350 57.391218 57.379937 57.379728 57.383989 57.384101 57.382497 57.382473 80.074285 80.072925 80.071936 80.071816 105.845436 105.843347 9.150992588987D+02 PT9915.900S Fri Dec 1 19:43:27 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 48 49 50 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232996 -0.232997 -0.086845 -0.086841 -0.339101 -0.339102 -0.349088 -0.349086 -0.324301 -0.390697 -0.324305 -0.390696 -0.388291 -0.388290 -0.704004 -0.690457 -0.704004 -0.690457 0.083876 0.083879 0.197628 0.233884 0.197628 0.233884 0.192477 0.205144 0.216666 0.223607 0.192477 0.205145 0.216666 0.223607 0.256322 0.229459 0.256321 0.229458 0.331057 0.331057 0.213599 0.216665 0.236329 0.222726 0.219810 0.226529 0.213598 0.216665 0.236329 0.222726 0.219810 0.226529 0.00000 -13.98333 -10.00378 -10.00372 -9.93173 -9.93172 -9.91909 -9.91907 -9.91894 -9.91892 -9.91548 -9.91546 -9.88299 -9.88298 -9.88118 -9.88117 -0.96388 -0.93787 -0.85911 -0.84563 -0.83088 -0.82956 -0.69711 -0.68936 -0.68237 -0.68224 -0.65091 -0.63990 -0.59453 -0.57551 -0.57016 -0.56937 -0.53918 -0.52194 -0.51366 -0.49755 -0.49751 -0.45237 -0.43889 -0.43213 -0.42594 -0.41370 -0.40619 -0.40241 -0.40081 -0.38931 -0.37933 -0.37504 -0.36993 -0.36633 -0.36626 -0.36288 -0.35350 -0.34670 -0.34292 -0.33753 -0.33093 -0.32946 -0.32445 -0.32333 -0.31710 -0.30968 -0.30745 -0.30280 -0.29980 -0.29326 -0.29294 -0.28754 -0.28730 -0.24887 -0.22933 -0.21835 -0.19550 -0.15586 -0.15583 -0.07370 0.04042 0.06097 0.07355 0.07727 0.07969 0.08746 0.08976 0.09580 0.09674 0.10608 0.10734 0.11260 0.11890 0.12248 0.12560 0.12896 0.13160 0.13820 0.14025 0.14118 0.14685 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1.23826 1.27298 1.28573 1.30695 1.35111 1.36137 1.36306 1.36907 1.49038 1.49212 1.51057 1.53178 1.64845 1.73604 22.34439 22.48742 22.49069 22.54316 22.54671 22.55563 22.55836 22.56815 22.62652 22.62684 22.64374 22.64392 22.64775 22.64808 31.47910 31.49284 31.53338 31.53763 41.53947 41.56687 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13252 0.85921 0.97089 0.86214 1.29834 1.04777 1.03057 0.44938 0.40049 0.22704 1.13252 0.85921 0.97089 0.86214 1.29834 1.04776 1.03057 0.44938 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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 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278338 -0.278357 -0.086753 -0.086793 -0.318616 -0.318634 -0.344873 -0.344875 -0.311529 -0.388744 -0.311473 -0.388727 -0.385779 -0.385779 -0.697885 -0.683107 -0.697921 -0.683114 0.094656 0.094702 0.190384 0.244807 0.190374 0.244944 0.186323 0.202066 0.219917 0.223699 0.186299 0.202044 0.219882 0.223730 0.253426 0.222231 0.253415 0.222178 0.342670 0.342694 0.211671 0.216285 0.229272 0.217040 0.218282 0.222879 0.211668 0.216277 0.229275 0.217037 0.218273 0.222897 0.00000 2.99488414e-04 -7.82682551e-01 -6.64467742e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -1.9894 -0.0017 1.9894 -105.1303 -124.9560 -126.7943 -0.0032 -11.4279 -0.0020 13.8299 -5.9958 -7.8341 -0.0032 -11.4279 -0.0020 0.0341 139.8477 -0.0658 0.0229 -1.8629 -0.0275 -0.0315 38.4382 -0.0044 -20.9033 -15992.6339 -1450.8415 -856.3227 0.4895 70.8189 0.4846 -0.4500 131.4772 -0.4042 -2985.8070 -2793.1720 -373.1160 -0.1606 67.0379 0.1462 0 -919.7352642 6.334E-9 3.018E-5 10.2822038,-4.4577399,-5.8244639,-0.0023746,-8.4963859,-0.0014992 C01 [X(C14H30N4O2)] 0.0002995 -0.7826826 -0.0006645 @ 0.000020701 -0.000018396 0.000108944 -0.000019982 -0.000019174 -0.000109785 0.000054905 0.000009559 -0.000003942 -0.000043882 0.000009554 0.000000267 -0.000043194 0.000012031 0.000011740 0.000033706 0.000013089 -0.000007007 -0.000048275 -0.000069345 -0.000042248 0.000031640 -0.000068042 0.000030706 -0.000023625 0.000019670 0.000015471 -0.000001340 -0.000049797 -0.000003295 0.000015177 0.000006049 -0.000017905 0.000023615 -0.000044672 -0.000006960 0.000038242 0.000033236 0.000013090 -0.000039175 0.000037676 -0.000012516 -0.000023026 -0.000001657 0.000004882 0.000006838 0.000042712 0.000001198 0.000019570 0.000005586 0.000012715 -0.000011344 0.000043856 0.000001771 -0.000056759 0.000026371 -0.000166712 0.000060049 0.000029360 0.000163148 0.000012036 0.000015398 0.000017092 -0.000001680 0.000018185 0.000006030 -0.000021068 0.000014646 -0.000018498 0.000000821 0.000015571 -0.000010060 0.000013412 -0.000003700 0.000003043 -0.000006052 -0.000007047 -0.000006316 0.000015156 0.000009959 0.000010295 0.000002872 0.000008084 -0.000003468 -0.000014047 -0.000008528 0.000007296 0.000000193 -0.000005735 0.000005748 0.000005137 0.000008864 -0.000012428 -0.000000886 0.000006045 -0.000003359 -0.000005115 -0.000004038 -0.000002452 -0.000013560 0.000001221 -0.000000662 0.000005885 -0.000006372 0.000000703 0.000015098 0.000002664 0.000000954 0.000014875 -0.000018365 0.000003451 -0.000014767 -0.000022060 -0.000003020 -0.000000050 0.000001647 0.000001966 0.000002272 -0.000009279 0.000010886 0.000005464 -0.000003808 0.000004940 -0.000002994 -0.000006988 -0.000000404 -0.000000698 -0.000004210 0.000005379 -0.000003830 -0.000001658 -0.000000194 0.000000051 0.000003060 -0.000004707 -0.000000224 -0.000006757 0.000001985 -0.000008120 -0.000000992 -0.000005724 0.000003671 -0.000007827 -0.000000233 0.000000592 -0.000004628 -0.000001401 0.000001716 -0.000001018 -0.000000404 256.17539999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:50O1O1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;s5s7;s6s8;s9;s10;s11;s12;s1s5;s2s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000224864 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C14H30N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:50O1O1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;s5s7;s6s8;s9;s10;s11;s12;s1s5;s2s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27000.inp" -scrdir="/scratch/" chk=000224864-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 000224864 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000168 0.000033 0.031753 0.013650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.9255835228 260 600 260 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 256.17539999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:50O1O1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;s5s7;s6s8;s9;s10;s11;s12;s1s5;s2s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612940 0.000000 4.660819 6.411802 0.000000 6.412190 4.658790 10.267770 0.000000 2.353374 2.738051 3.803880 6.969971 0.000000 2.738062 2.353344 6.971009 3.803934 3.606743 0.000000 3.511018 5.001598 1.478018 8.804607 2.516370 5.590089 0.000000 5.001949 3.508831 8.804699 1.478053 5.589021 2.516368 7.347006 0.000000 5.864313 6.984815 1.483562 11.097570 4.510911 7.941874 2.472678 9.670184 0.000000 5.200542 7.427867 1.483448 10.866652 4.909237 7.648867 2.494410 9.391236 2.514880 0.000000 6.985608 5.862596 11.098353 1.483534 7.941253 4.511039 9.670728 2.472735 12.053262 11.560810 0.000000 7.428164 5.198077 10.865862 1.483460 7.647381 4.909335 9.390434 2.494477 11.559159 11.500559 2.514744 0.000000 2.922427 4.199867 2.494122 8.365224 1.469295 4.898353 1.554720 6.949791 3.257821 3.711770 9.270871 9.052832 0.000000 4.199911 2.922316 8.366066 2.494135 4.898319 1.469317 6.950636 1.554706 9.271210 9.054174 3.257569 3.712038 6.268693 0.000000 7.019535 8.368692 2.527547 12.549526 5.803467 9.262281 3.833058 11.114546 1.540148 3.078943 13.474776 13.057170 4.430997 10.629316 0.000000 5.973527 7.884639 2.578979 11.001529 5.656039 8.156668 3.200370 9.555684 3.176453 1.553937 11.696990 11.491271 4.690587 9.469611 3.858808 0.000000 8.369605 7.018067 12.550313 2.527406 9.261814 5.803793 11.115097 3.833089 13.474635 13.058869 1.540147 3.078399 10.629114 4.431012 14.893024 13.221093 0.000000 7.884401 5.969729 10.999559 2.579011 8.153988 5.655520 9.553638 3.199984 11.694165 11.490138 3.176758 1.553939 9.467098 4.690330 13.218346 11.278151 3.858913 0.000000 1.275147 2.469084 4.627890 6.013947 1.364730 2.416366 3.299493 4.605487 5.588455 5.456615 6.834211 6.873544 2.490760 3.826426 6.862684 6.154014 8.182017 7.407128 0.000000 2.469073 1.275152 6.014374 4.626965 2.416358 1.364715 4.605977 3.298405 6.834286 6.874200 5.587769 5.455513 3.826419 2.490725 8.181930 7.408683 6.862228 6.151910 1.546067 0.000000 4.082699 4.794899 2.168184 8.589174 2.716215 5.713317 1.116359 7.168630 2.614516 3.131068 9.558668 9.007215 2.192561 6.954216 4.138104 3.372409 10.993570 9.088861 3.603745 4.633980 0.000000 2.983819 5.039608 2.120663 8.367625 2.777564 5.186385 1.104976 6.891685 3.378086 2.514563 9.105620 9.029336 2.163811 6.563525 4.638028 3.072542 10.589279 9.113428 3.089712 4.420299 1.784933 0.000000 4.795716 4.080341 8.589558 2.168293 5.712262 2.716390 7.168785 1.116365 9.558458 9.008340 2.614880 3.130910 6.953469 2.192538 10.993518 9.091218 4.138426 3.371671 4.633640 3.602630 7.038723 6.567014 0.000000 5.039590 2.980452 8.366895 2.120648 5.184537 2.777261 6.890935 1.104967 9.104238 9.029375 3.378202 2.514715 6.561935 2.163735 10.587810 9.114816 4.637921 3.072267 4.419240 3.087948 6.566180 6.542051 1.784957 0.000000 6.380499 7.223562 2.168699 11.174893 4.979141 8.278420 2.871640 9.768796 1.119837 2.851787 12.163042 11.513689 3.926210 9.542448 2.184420 2.923360 13.597980 11.522239 6.035952 7.161332 2.612684 3.675151 9.628713 9.121166 0.000000 5.725288 6.389388 2.097520 10.722515 4.020830 7.586544 2.572303 9.334955 1.107260 3.430817 11.758921 11.155832 2.878473 8.864670 2.162034 4.147730 13.125619 11.403759 5.249698 6.384427 2.587650 3.644920 9.349307 8.730561 1.778651 0.000000 6.054996 8.367128 2.109936 11.909637 5.753942 8.596349 3.412381 10.432127 2.749094 1.105694 12.590321 12.570871 4.432688 10.025230 2.706480 2.184518 14.080797 12.587005 6.353740 7.816229 4.073641 3.550603 10.059015 10.087951 3.197502 3.737441 0.000000 4.573220 7.242567 2.097097 10.414667 4.778649 7.132427 2.664246 8.941001 3.426874 1.106438 10.995119 11.158734 3.698224 8.554490 4.013861 2.184404 12.493607 11.170492 5.064704 6.520059 3.494950 2.282386 8.489089 8.700184 3.856258 4.190497 1.768231 0.000000 7.224324 6.378262 11.175492 2.168633 8.277449 4.979048 9.769079 2.871537 12.162917 11.515186 1.119829 2.851659 9.541809 3.925728 13.598097 11.524964 2.184398 2.923739 7.161018 6.034906 9.628728 9.122188 2.612741 3.675338 12.202781 11.957894 12.561564 10.936590 0.000000 6.390552 5.724281 10.724220 2.097555 7.586612 4.021194 9.336367 2.572572 11.759892 11.158401 1.107261 3.430774 8.865052 2.878184 13.126756 11.407507 2.162116 4.148036 6.384870 5.249516 9.350394 8.732857 2.588512 3.645184 11.959004 11.486463 12.150400 10.519739 1.778672 0.000000 8.367599 6.053278 11.909117 2.109956 8.595333 5.754291 10.431618 3.412533 12.588913 12.571083 2.748586 1.105710 10.024303 4.433196 14.079319 12.588249 2.705414 2.184541 7.815925 6.353117 10.058124 10.088191 4.073463 3.550866 12.560246 12.148117 13.634719 12.218788 3.196867 3.737045 0.000000 7.243028 4.571006 10.413912 2.097081 7.131146 4.779034 8.940342 2.664626 10.993470 11.158769 3.426717 1.106433 8.553312 3.698836 12.491781 11.171691 4.013075 2.184368 6.519636 5.063911 8.488134 8.700324 3.495159 2.282874 10.935165 10.517157 12.218577 10.905871 3.856256 4.190470 1.768265 0.000000 2.658941 4.739972 2.749159 8.672877 2.102653 4.997832 2.169147 7.258945 3.749937 3.732474 9.447931 9.508470 1.103178 6.428461 4.663503 4.942560 10.796168 9.975026 2.659649 4.134080 3.088392 2.446191 7.203511 7.028694 4.574485 3.525363 4.322692 3.476778 9.734391 8.921775 10.457790 9.095060 0.000000 3.922907 4.607654 2.716985 9.045362 2.101633 5.664550 2.196359 7.679832 2.983179 4.134985 10.040504 9.656925 1.104410 6.958931 4.023543 5.147485 11.345227 10.133983 3.338281 4.484461 2.594262 3.085106 7.796357 7.216617 3.735830 2.287015 4.685014 4.345143 10.373841 9.669994 10.595005 9.059220 1.788778 0.000000 4.739961 2.660073 8.673900 2.748781 4.998331 2.102765 7.260108 2.169090 9.448459 9.509937 3.749102 3.732692 6.428867 1.103187 10.796382 9.977682 4.662737 4.942427 4.134399 2.660273 7.204618 7.030587 3.088376 2.446270 9.735299 8.921614 10.458797 9.096346 4.573670 3.524293 4.323174 3.477413 6.659488 6.967547 0.000000 4.607528 3.923369 9.046456 2.717330 5.664823 2.101594 7.680851 2.196390 10.041144 9.658434 2.983040 4.135524 6.959195 1.104407 11.345814 10.136548 4.024062 5.147422 4.484581 3.338530 7.797218 7.218327 2.594071 3.085094 10.374684 9.669992 10.596102 9.060595 3.735172 2.286598 4.685853 4.345982 6.967434 7.686540 1.788766 0.000000 3.217981 2.238963 4.406723 6.776278 1.027221 3.779912 3.135816 5.479367 4.839032 5.615683 7.891683 7.301226 2.192790 4.866016 6.172259 6.238972 9.146531 7.859156 2.026800 2.434522 3.003611 3.549896 5.766480 4.926255 5.191406 4.181869 6.458790 5.620144 8.283026 7.651132 8.218344 6.661235 2.992685 2.415414 4.775129 5.746519 0.000000 2.239010 3.217969 6.777976 4.407633 3.779956 1.027217 5.481077 3.136796 7.892978 7.303533 4.840124 5.616663 4.866123 2.192834 9.147662 7.862915 6.173423 6.239661 2.434560 2.026798 5.768340 4.928950 3.005219 3.550636 8.284808 7.651624 8.220043 6.663342 5.192496 4.183105 6.459827 5.621282 4.774421 5.746148 2.992381 2.414976 4.204445 0.000000 7.868295 8.851299 3.469886 13.151773 6.415854 9.962272 4.623156 11.746916 2.183430 4.112084 14.153262 13.576022 5.126387 11.281660 1.105512 4.696612 15.545263 13.748435 7.579471 8.805474 4.739044 5.522136 11.694185 11.149581 2.525151 2.463507 3.760214 5.087136 14.303439 13.855139 14.581507 12.941702 5.474852 4.540245 11.366275 12.048883 6.635275 9.934319 0.000000 7.486113 9.104362 2.878930 13.095965 6.517220 9.835994 4.300872 11.641355 2.207210 2.866885 13.956158 13.613202 5.136408 11.224352 1.104872 3.444391 15.411814 13.677043 7.464947 8.830757 4.629579 4.917398 11.424038 11.140539 2.542276 3.099077 2.230292 3.841901 14.002971 13.599466 14.661168 13.103478 5.288638 4.904245 11.478583 11.914029 6.965493 9.643116 1.782032 0.000000 6.840092 8.399068 2.748219 12.638742 5.749763 9.178587 4.033491 11.204465 2.182779 3.359695 13.523864 13.247500 4.314098 10.575375 1.104347 4.471695 14.916669 13.513461 6.763164 8.139856 4.564017 4.808376 11.108391 10.756006 3.104386 2.534949 2.872856 4.077098 13.706926 13.098849 14.245983 12.699492 4.321669 3.862263 10.726131 11.220822 6.196763 9.013394 1.795421 1.789691 0.000000 6.568827 8.749687 3.509926 11.592140 6.556005 8.803145 4.159090 10.157504 4.170537 2.195751 12.180664 12.118446 5.605715 10.109756 4.618931 1.106067 13.717020 11.828813 6.911591 8.178067 4.412284 3.846350 9.595237 9.787290 3.949365 5.185537 2.517547 2.503414 11.935181 11.862694 13.218481 11.878151 5.720688 6.128478 10.699981 10.708010 7.204094 8.413723 5.474029 4.001069 5.163135 0.000000 6.789695 8.342779 2.899136 11.636775 6.139586 8.873437 3.666827 10.207316 2.944583 2.215633 12.420810 12.025267 5.138256 10.157971 3.489824 1.105428 13.932503 11.792399 6.812864 8.013574 3.615456 3.813762 9.807523 9.671757 2.396127 3.948619 2.552727 3.115374 12.262054 12.191800 13.120296 11.630354 5.526204 5.394646 10.588869 10.893474 6.590086 8.673085 4.130993 3.010614 4.317792 1.785472 0.000000 5.475326 7.171204 2.867372 10.062269 5.196340 7.425360 2.944352 8.637934 3.567254 2.209882 10.764201 10.500046 4.484865 8.670513 4.574009 1.105775 12.289776 10.228266 5.590805 6.714133 2.902547 2.633456 8.151913 8.172256 3.203730 4.355593 3.111910 2.558334 10.556442 10.532415 11.601931 10.200736 4.864031 5.069759 9.205117 9.369774 5.728492 7.179210 5.361904 4.346209 5.192684 1.787200 1.789713 0.000000 8.852676 7.867173 13.153291 3.469803 9.962284 6.416428 11.748084 4.623310 14.153860 13.578494 2.183440 4.111527 11.282012 5.126479 15.546116 13.751917 1.105516 4.696679 8.805993 7.579352 11.694811 11.151667 4.739560 5.522183 14.304007 13.854714 14.583794 12.944328 2.525081 2.463708 3.759015 5.086404 11.366635 12.048826 5.474102 4.540720 9.933646 6.636732 16.247282 16.024031 15.539125 14.180544 14.517550 12.835104 0.000000 9.104901 7.483928 13.095877 2.878609 9.834829 6.517240 11.641075 4.300628 13.955066 13.614056 2.207217 2.866015 11.223426 5.136262 15.410844 13.678928 1.104879 3.444324 8.830318 7.463965 11.423228 11.141171 4.629517 4.917005 14.001874 13.597362 14.661835 13.104478 2.542328 3.099155 2.228749 3.840710 11.477688 11.912753 5.287859 4.904659 9.641165 6.966458 16.022164 15.929129 15.499156 14.187998 14.339835 12.706158 1.782052 0.000000 8.399943 6.839202 12.639664 2.748156 9.178439 5.750242 11.205218 4.033633 13.523829 13.249290 2.182752 3.359288 10.575432 4.314335 14.916678 13.516256 1.104343 4.471836 8.140133 6.763051 11.108609 10.757732 4.564471 4.808246 13.706922 13.097848 14.247500 12.701455 3.104349 2.534920 2.872180 4.076286 10.726241 11.220424 4.320974 3.863269 9.012746 6.197817 15.538246 15.500099 14.886446 14.070127 14.210325 12.622272 1.795432 1.789681 0.000000 8.749401 6.564989 11.589672 3.509940 8.800283 6.555560 10.155050 4.158795 12.177260 12.116803 4.170726 2.195737 10.106989 5.605609 13.713634 11.828233 4.618822 1.106066 8.176447 6.909509 9.592432 9.785486 4.411601 3.846162 11.931839 11.858380 13.216749 11.876475 3.949637 5.185750 2.517592 2.503326 10.697125 10.705208 5.720778 6.128587 8.409720 7.204802 14.176376 14.185441 14.066733 12.407581 12.261646 10.764717 5.473842 4.000742 5.163082 0.000000 8.342503 6.785984 11.634871 2.899253 8.870761 6.138974 10.205262 3.666334 12.418079 12.024173 2.945060 2.215649 10.155462 5.137870 13.929949 11.792377 3.490409 1.105423 8.011980 6.810727 9.805140 9.670312 3.614497 3.813408 12.259351 12.188172 13.119123 11.629198 2.396514 3.949026 2.552724 3.115353 10.586201 10.890930 5.525925 5.394430 8.669374 6.590710 14.514280 14.338149 14.207771 12.262218 12.367645 10.737784 4.131456 3.011235 4.318440 1.785460 0.000000 7.170664 5.470709 10.059845 2.867351 7.422030 5.195439 8.635383 2.943771 10.760985 10.498518 3.567758 2.209876 8.667407 4.484274 12.286685 10.227982 4.574301 1.105775 6.712064 5.588084 8.149124 8.170329 2.901705 2.632924 10.553387 10.528247 11.600319 10.199087 3.204528 4.356119 3.111929 2.558309 9.201825 9.366663 4.863613 5.069303 7.174662 5.728994 12.831338 12.703959 12.619084 10.765047 10.737581 9.167484 5.362306 4.346326 5.192862 1.787201 1.789720 0.000000 C14H30N4O2 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 0 256.17539999999985 AuxInfo=1/0/N:15,16,17,18,9,10,11,12,13,14,7,8,19,20,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.1,20.1/rA:50O1O1NNNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;s4;s4;s5s7;s6s8;s9;s10;s11;s12;s1s5;s2s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7390281 0.0810016 0.0790689 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= 16290 NPrTT= 80710 LenC2= 12190 LenP2D= 36837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.82D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -919.216256798671 -919.372517123587 -0.156260324916 -919.485422666214 -0.112905542628 -918.751545700713 0.733876965502 -919.676546430140 -0.925000729428 -919.729866550953 -0.053320120813 -919.734766621421 -0.004900070468 -919.734981254371 -0.000214632950 -919.734991275760 -0.000010021389 -919.735274677634 -0.000283401874 -919.735274027335 0.000000650298 -919.735275126539 -0.000001099203 -919.735275304504 -0.000000177965 -919.735275340877 -0.000000036373 -919.735275342267 -0.000000001390 -919.735275342493 -0.000000000226 -919.735275342528 -0.000000000035 -919.735275343 17 9.150991884453e+02 -5.234683496583e+03 1.853923449272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754085. IVT= 225010 IEndB= 225010 NGot= 939524096 MDV= 363659672 LenX= 363659672 LenY= 363591631 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= 33930 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543713. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.53D+02 7.36D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.64D+02 3.12D+00. 150 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 7.45D-01 1.08D-01. 150 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.86D-04 1.51D-03. 61 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 9.02D-09 2.12D-05. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.10D-12 7.69D-08. 1 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.07D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 665 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.016 -0.029 155.608 11.963 -0.049 173.617 329.022 -0.061 233.173 27.706 -0.234 348.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3599.800S Fri Dec 1 19:58:40 2017 -18.74281 -18.74281 -14.03154 -14.03153 -13.98334 -13.98332 -10.00378 -10.00372 -9.93173 -9.93172 -9.91909 -9.91906 -9.91894 -9.91892 -9.91548 -9.91546 -9.88299 -9.88298 -9.88118 -9.88117 -0.96388 -0.93787 -0.85911 -0.84563 -0.83088 -0.82956 -0.69711 -0.68936 -0.68236 -0.68224 -0.65091 -0.63990 -0.59453 -0.57551 -0.57016 -0.56937 -0.53918 -0.52195 -0.51366 -0.49755 -0.49751 -0.45237 -0.43890 -0.43213 -0.42594 -0.41370 -0.40619 -0.40241 -0.40081 -0.38931 -0.37933 -0.37504 -0.36993 -0.36633 -0.36626 -0.36288 -0.35350 -0.34670 -0.34292 -0.33753 -0.33093 -0.32946 -0.32445 -0.32333 -0.31710 -0.30968 -0.30745 -0.30280 -0.29980 -0.29326 -0.29293 -0.28754 -0.28730 -0.24887 -0.22933 -0.21836 -0.19551 -0.15586 -0.15583 -0.07370 0.04042 0.06097 0.07355 0.07727 0.07969 0.08746 0.08976 0.09580 0.09673 0.10608 0.10734 0.11260 0.11890 0.12248 0.12560 0.12896 0.13160 0.13820 0.14025 0.14117 0.14685 0.15492 0.15687 0.16220 0.16502 0.16603 0.17031 0.17198 0.17501 0.17578 0.18271 0.18290 0.18446 0.19243 0.19256 0.19369 0.19873 0.20018 0.20485 0.20609 0.22140 0.22234 0.22948 0.23138 0.23481 0.23708 0.24461 0.25042 0.25679 0.26452 0.27440 0.27692 0.28458 0.28777 0.29734 0.29984 0.30401 0.31144 0.31483 0.31593 0.32023 0.33074 0.34458 0.34614 0.34863 0.35625 0.36236 0.36633 0.37820 0.37939 0.38468 0.39510 0.40520 0.41080 0.41704 0.42836 0.42890 0.43129 0.43906 0.44649 0.45874 0.45896 0.46832 0.47604 0.48016 0.48214 0.49594 0.51011 0.52809 0.53212 0.54571 0.54785 0.59858 0.61964 0.63305 0.65559 0.69677 0.71609 0.73053 0.75698 0.75762 0.78064 0.78964 0.79923 0.80733 0.81904 0.83173 0.83637 0.84114 0.86821 0.88675 0.89543 0.90017 0.92090 0.92109 0.92493 0.93149 0.93879 0.95735 0.95995 0.96305 0.98054 0.98690 0.98940 1.01233 1.02200 1.04278 1.06089 1.06219 1.07805 1.07901 1.08775 1.09232 1.09431 1.09812 1.11393 1.11718 1.12495 1.12684 1.14651 1.14874 1.15439 1.16559 1.16993 1.17777 1.17853 1.23827 1.27298 1.28573 1.30695 1.35111 1.36137 1.36306 1.36907 1.49038 1.49212 1.51057 1.53178 1.64845 1.73604 22.34439 22.48742 22.49069 22.54317 22.54671 22.55563 22.55836 22.56815 22.62652 22.62684 22.64374 22.64392 22.64775 22.64808 31.47910 31.49284 31.53338 31.53763 41.53947 41.56686 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 50 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.278330 -0.278349 -0.086742 -0.086780 -0.318625 -0.318640 -0.344891 -0.344891 -0.311550 -0.388757 -0.311494 -0.388739 -0.385768 -0.385770 -0.697914 -0.683091 -0.697950 -0.683095 0.094647 0.094691 0.190388 0.244813 0.190377 0.244950 0.186333 0.202068 0.219921 0.223697 0.186309 0.202047 0.219887 0.223726 0.253427 0.222228 0.253417 0.222175 0.342675 0.342699 0.211678 0.216295 0.229284 0.217037 0.218282 0.222875 0.211675 0.216288 0.229288 0.217034 0.218273 0.222892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C C C C C C C C C -0.278330 -0.278349 -0.086742 -0.086780 0.024050 0.024059 0.090310 0.090436 0.076851 0.054862 0.076861 0.054873 0.089886 0.089822 -0.040656 -0.024896 -0.040700 -0.024896 0.094647 0.094691 0.00000 -3.62922005e-04 7.82650128e-01 8.26868839e-04 2.58015814e+02 -2.94176530e-02 1.55608245e+02 1.19627648e+01 -4.88972031e-02 1.73617329e+02 -0.0007 -0.0003 0.0008 2.8441 5.2335 9.9646 19.2605 19.6703 22.6724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2177 19.6458 22.1730 29.9092 39.1879 51.6619 56.7354 61.4372 71.2725 77.1493 82.7671 105.5562 109.1484 155.2602 158.8367 166.8599 196.0514 214.6784 223.1120 243.4645 245.9585 270.7682 270.9690 288.4312 294.6828 297.2047 319.8231 382.5752 403.3264 407.8252 429.9559 477.0339 485.2465 490.8956 522.6543 523.3096 567.9637 705.5640 716.2262 724.4874 743.8947 745.6406 767.3945 771.1104 771.3152 782.8892 800.0674 803.9943 817.3064 861.8146 895.7335 900.3212 973.5758 974.7960 982.8286 1019.2238 1028.3360 1053.3736 1053.5341 1068.7291 1069.5919 1075.0138 1075.5782 1086.6104 1088.7210 1098.3894 1116.6806 1116.8220 1181.4141 1182.7434 1204.8173 1206.5591 1207.0967 1230.8191 1258.5122 1263.4329 1284.1122 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