Gaussian 09 GINC-KIMIK2021 CBGUSER 000203374 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 198.15589999999992 0 1 AuxInfo=1/0/N:16,12,9,10,13,14,15,8,11,7,5,6,4,3,2,1/E:(3,4)(5,6)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s11;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22954.inp" -scrdir="/scratch/" chk=000203374.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 000203374 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 16 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 3 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 31 5 13 14 5 6 7 8 5 6 9 10 17 18 11 19 20 12 21 22 23 24 25 26 27 28 15 29 30 32 33 34 35 36 37 38 39 40 16 41 42 43 44 45 1.412 0.9829 1.4904 1.4977 1.4981 1.58 1.5697 1.5342 1.5355 1.5761 1.5716 1.5211 1.5241 1.1172 1.1047 1.5332 1.1101 1.113 1.527 1.1105 1.1085 1.0979 1.0965 1.0986 1.0953 1.0974 1.0954 1.5347 1.111 1.1067 1.0967 1.098 1.0958 1.1039 1.0992 1.1012 1.1008 1.099 1.1068 1.5272 1.1075 1.1074 1.0957 1.0964 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 13 5 5 5 6 6 7 5 5 5 6 6 9 2 2 2 3 3 4 1 1 1 3 3 4 3 3 3 11 11 19 3 3 3 12 12 21 4 4 4 23 23 24 4 4 4 26 26 27 7 7 7 15 15 29 8 8 8 32 32 33 2 2 2 35 35 36 2 2 2 38 38 39 11 11 11 16 16 41 15 15 15 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 31 13 14 14 6 7 8 7 8 8 6 9 10 9 10 10 3 4 17 4 17 17 3 4 18 4 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 111.3571 110.2964 110.265 108.6782 88.8009 114.3205 113.5843 113.7713 114.3634 110.5693 88.8722 116.3059 113.0266 112.9719 113.0688 111.0008 116.9192 116.6463 111.1664 90.1397 110.0363 110.2568 117.9282 116.3428 102.3905 90.6807 114.9983 115.2372 113.9829 109.069 108.9484 110.3287 109.7608 104.2951 115.2048 108.6841 108.7099 108.8484 109.2205 105.7563 111.3791 110.9286 111.5446 108.1146 106.2079 108.4728 112.3678 110.8299 111.3511 107.1829 107.438 107.4279 111.3754 109.9983 110.1806 110.0656 109.7649 105.2821 111.7239 111.624 110.9059 107.5623 107.2815 107.5225 109.347 114.8357 108.7024 108.1811 107.0437 108.4543 108.9666 114.9429 108.8469 108.4703 107.05 108.283 111.6296 109.9479 109.9344 109.6383 109.7485 105.7746 111.6278 111.5123 111.2394 107.2859 107.4931 107.4555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 31 31 31 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 7 7 7 29 29 29 30 30 30 11 11 11 41 41 41 42 42 42 1 1 1 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 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 15 15 15 15 15 15 15 15 15 6 6 6 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 4 18 3 4 17 3 4 17 35 36 37 35 36 37 38 39 40 38 39 40 2 4 17 2 4 17 2 4 17 1 4 18 1 4 18 1 4 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 2 3 17 2 3 17 2 3 17 1 3 18 1 3 18 1 3 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 15 29 30 15 29 30 15 29 30 32 33 34 32 33 34 32 33 34 16 41 42 16 41 42 16 41 42 43 44 45 43 44 45 43 44 45 49.4575 -56.653 176.77 -171.3968 -66.4552 61.1112 68.5679 173.5095 -58.9241 60.5002 -61.2962 177.0403 -178.5124 59.6913 -61.9723 -179.7374 58.3042 -63.3195 59.2559 -62.7025 175.6738 129.5342 9.2546 -102.4255 13.8774 -106.4022 141.9178 -114.2929 125.4275 13.7475 -129.8499 -9.2814 109.1438 -13.6886 106.8798 -134.695 114.6934 -124.7381 -6.313 169.8451 46.0593 -67.2003 69.8264 -53.9594 -167.2189 -60.4704 175.7438 62.4843 -49.8774 -172.2953 73.0482 50.0635 -72.3544 172.989 -179.9533 57.6287 -57.0278 -129.7571 -9.2426 102.2329 -14.561 105.9535 -142.571 115.5677 -123.9178 -12.4423 131.2128 9.3047 -108.9126 12.9782 -108.9299 132.8528 -114.1511 123.9408 5.7235 79.998 -159.5249 -38.4802 -179.2995 -58.8224 62.2223 -51.0861 69.391 -169.5643 50.7247 170.6165 -69.8593 -48.3527 71.5391 -168.9366 -176.5138 -56.6219 62.9023 -172.6009 -50.2891 65.343 -49.498 72.8138 -171.554 64.8884 -172.7998 -57.1677 -63.6313 56.8558 176.7315 58.6986 179.1858 -60.9386 173.7156 -65.7973 54.0784 -179.9883 58.1056 -57.9515 57.7388 -64.1673 179.7756 -57.692 -179.5982 64.3447 60.4951 -59.4954 -179.4371 -177.4204 62.5891 -57.3526 -61.6486 178.3608 58.4191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 11260 LenP2D= 36488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.80D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00173 0.00294 0.00344 0.00376 0.00398 0.00406 0.00409 0.00444 0.00511 0.00737 0.01399 0.01635 0.02460 0.02663 0.02929 0.03134 0.03419 0.03482 0.03514 0.03603 0.03929 0.04523 0.04591 0.04797 0.04809 0.04831 0.04861 0.05095 0.05347 0.05478 0.05503 0.05519 0.05567 0.05601 0.05604 0.05784 0.06086 0.06155 0.06541 0.06892 0.06935 0.07138 0.07241 0.07759 0.08070 0.08260 0.08393 0.08970 0.09043 0.09429 0.10373 0.11752 0.12081 0.12243 0.12326 0.13000 0.14604 0.15387 0.15686 0.15859 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16018 0.16036 0.16067 0.16106 0.16123 0.16139 0.16555 0.18528 0.18905 0.20191 0.21819 0.21989 0.22343 0.23967 0.24245 0.26510 0.26813 0.27901 0.28848 0.29141 0.29496 0.29698 0.29941 0.30009 0.30765 0.31671 0.31932 0.32373 0.32517 0.32685 0.32694 0.32848 0.32872 0.32887 0.32905 0.33044 0.33109 0.33209 0.33337 0.33545 0.33581 0.33726 0.33750 0.33788 0.33960 0.34001 0.34072 0.34086 0.34102 0.34132 0.34159 0.34195 0.34201 0.34221 0.34590 0.34856 0.37518 0.41950 0.50777 RFO step: Lambda=-8.83451618D-08. 1 2 3 0.00116925 0.00000122 0.00000000 0.00000103 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.75173 1.87143 2.79406 2.80093 2.80311 3.01120 2.99148 2.94264 2.93888 2.99869 2.99658 2.92123 2.91204 2.11641 2.08590 2.93186 2.09466 2.09111 2.92012 2.09407 2.09804 2.08781 2.09213 2.08458 2.09162 2.09126 2.09151 2.92270 2.09325 2.09330 2.09117 2.08777 2.08961 2.07979 2.11779 2.08833 2.08825 2.11787 2.08177 2.91781 2.09763 2.09689 2.09087 2.09071 2.08935 1.90231 1.95338 1.93922 1.91209 1.51168 1.98068 2.05269 1.95733 2.00714 1.92394 1.51402 2.03334 2.00810 1.97200 1.97987 1.92608 2.07082 2.09107 1.91110 1.58961 1.90459 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0.00165 0.00173 0.00175 0.00173 0.00171 0.00173 0.00171 0.00001 0.00000 -0.00006 0.00006 0.00005 -0.00001 -0.00008 -0.00008 -0.00014 0.00061 0.00059 0.00060 0.00066 0.00064 0.00065 0.00061 0.00059 0.00060 -0.00210 -0.00203 -0.00198 -0.00216 -0.00209 -0.00204 -0.00208 -0.00202 -0.00197 0.00093 0.00097 0.00101 0.00095 0.00099 0.00103 0.00100 0.00105 0.00108 -0.00034 -0.00036 -0.00036 -0.00037 -0.00039 -0.00040 -0.00041 -0.00043 -0.00044 2.75173 1.87143 2.79395 2.80092 2.80311 3.01118 2.99134 2.94287 2.93861 2.99872 2.99663 2.92136 2.91203 2.11652 2.08595 2.93191 2.09476 2.09108 2.92010 2.09411 2.09803 2.08789 2.09214 2.08462 2.09167 2.09128 2.09155 2.92271 2.09328 2.09333 2.09120 2.08781 2.08965 2.07982 2.11779 2.08834 2.08827 2.11788 2.08177 2.91779 2.09766 2.09690 2.09090 2.09074 2.08938 1.90220 1.95322 1.93927 1.91229 1.51173 1.98061 2.05263 1.95718 2.00745 1.92389 1.51399 2.03334 2.00814 1.97221 1.97981 1.92596 2.07091 2.09109 1.91104 1.58952 1.90452 1.86840 2.09484 2.07893 1.80001 1.59700 1.95607 1.93968 2.01879 1.92199 1.90118 1.89977 1.89287 1.81838 2.04470 1.87324 1.90679 1.88957 1.89204 1.84775 1.93595 1.91821 1.96160 1.86261 1.87130 1.91101 1.94308 1.92999 1.94422 1.88140 1.87974 1.88284 1.95457 1.92584 1.91917 1.91159 1.89376 1.85605 1.95685 1.95701 1.92001 1.88089 1.87109 1.87402 1.92772 1.96891 1.90682 1.88713 1.88595 1.88509 1.91135 1.96641 1.92960 1.88547 1.88921 1.87966 1.97013 1.90899 1.90695 1.91025 1.91247 1.85126 1.93597 1.93661 1.94741 1.87727 1.88144 1.88237 0.90181 -1.03351 3.09203 -2.95250 -1.03726 1.12953 1.18678 3.10202 -1.01437 1.06684 -1.04730 3.13903 -3.05720 1.11184 -0.98501 -3.07793 1.10642 -0.99777 1.03795 -1.06089 3.11810 2.45030 0.26464 -1.62861 0.48333 -1.70233 2.68761 -1.79851 2.29902 0.40577 -2.45110 -0.26488 1.71728 -0.46131 1.72491 -2.57612 1.75530 -2.34167 -0.35951 3.09788 0.93532 -1.04871 1.41963 -0.74293 -2.72696 -0.84114 -3.00370 1.29546 -0.64049 -2.76870 1.51866 1.10168 -1.02653 -3.02236 -2.94807 1.20690 -0.78893 -2.43352 -0.26413 1.66256 -0.44142 1.72797 -2.62853 1.85296 -2.26084 -0.33415 2.46479 0.26597 -1.73078 0.41441 -1.78441 2.50203 -1.79455 2.28982 0.29307 1.69183 -2.53579 -0.40283 -2.87734 -0.82177 1.31118 -0.64004 1.41552 -2.73471 0.85822 2.94927 -1.24030 -0.84734 1.24372 -2.94586 -3.08047 -0.98942 1.10420 -3.00265 -0.86837 1.17362 -0.82854 1.30574 -2.93546 1.13953 -3.00937 -0.96738 -0.92427 1.19437 -3.00465 1.19544 -2.96909 -0.88493 -3.09089 -0.97225 1.11192 -3.09345 1.05853 -0.96087 1.04734 -1.08387 -3.10327 -0.97186 -3.10307 1.16071 1.05129 -1.03428 -3.13390 -3.10140 1.09622 -1.00340 -1.07819 3.11943 1.01981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.006470 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 3 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 31 5 13 14 5 6 7 8 5 6 9 10 17 18 11 19 20 12 21 22 23 24 25 26 27 28 15 29 30 32 33 34 35 36 37 38 39 40 16 41 42 43 44 45 1.4562 0.9903 1.4786 1.4822 1.4833 1.5935 1.583 1.5572 1.5552 1.5868 1.5857 1.5458 1.541 1.12 1.1038 1.5515 1.1084 1.1066 1.5453 1.1081 1.1102 1.1048 1.1071 1.1031 1.1068 1.1066 1.1068 1.5466 1.1077 1.1077 1.1066 1.1048 1.1058 1.1006 1.1207 1.1051 1.1051 1.1207 1.1016 1.544 1.11 1.1096 1.1064 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 5 5 13 5 5 5 6 6 7 5 5 5 6 6 9 2 2 2 3 3 4 1 1 1 3 3 4 3 3 3 11 11 19 3 3 3 12 12 21 4 4 4 23 23 24 4 4 4 26 26 27 7 7 7 15 15 29 8 8 8 32 32 33 2 2 2 35 35 36 2 2 2 38 38 39 11 11 11 16 16 41 15 15 15 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 31 13 14 14 6 7 8 7 8 8 6 9 10 9 10 10 3 4 17 4 17 17 3 4 18 4 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 15 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 108.9942 111.9205 111.109 109.5545 86.6128 113.4846 117.6103 112.1469 115.0008 110.2334 86.7472 116.5019 115.0557 112.9871 113.4384 110.3564 118.649 119.8094 109.4978 91.0779 109.1247 107.046 120.0248 119.107 103.1303 91.5047 112.0732 111.1455 115.6711 110.1171 108.93 108.8502 108.4507 104.189 117.1577 107.325 109.2535 108.2704 108.398 105.8652 110.9247 109.9048 112.3919 106.7177 107.2154 109.4939 111.3242 110.5842 111.3967 107.7977 107.7009 107.8789 111.9882 110.3434 109.9559 109.5267 108.5063 106.3449 112.1301 112.1155 110.0139 107.7649 107.2022 107.3747 110.4522 112.8108 109.2495 108.1252 108.0583 108.0059 109.5153 112.6689 110.5516 108.028 108.2456 107.6978 112.8784 109.378 109.2591 109.4519 109.5742 106.071 110.9233 110.9586 111.5799 107.5592 107.7989 107.8514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 31 31 31 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 7 7 7 29 29 29 30 30 30 11 11 11 41 41 41 42 42 1 1 1 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 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 15 15 15 15 15 15 15 15 6 6 6 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 4 18 3 4 17 3 4 17 35 36 37 35 36 37 38 39 40 38 39 40 2 4 17 2 4 17 2 4 17 1 4 18 1 4 18 1 4 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 2 3 17 2 3 17 2 3 17 1 3 18 1 3 18 1 3 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 15 29 30 15 29 30 15 29 30 32 33 34 32 33 34 32 33 34 16 41 42 16 41 42 16 41 42 43 44 45 43 44 45 43 44 51.7561 -59.1278 177.2416 -169.1721 -59.4348 64.7075 68.0019 177.7392 -58.1185 61.1342 -60.0001 179.8629 -175.1618 63.704 -56.4331 -176.3648 63.3792 -57.1801 59.4558 -60.8002 178.6405 140.3775 15.1485 -93.3235 27.6696 -97.5594 153.9685 -103.0823 131.6886 23.2166 -140.4167 -15.162 98.4197 -26.4058 98.8488 -147.5695 100.5929 -134.1525 -20.5708 177.4424 53.537 -60.1411 81.2831 -42.6224 -156.3004 -48.2353 -172.1408 74.1812 -36.6294 -158.5754 87.0758 63.1773 -58.7686 -173.1174 -168.8565 69.1976 -45.1512 -139.4135 -15.12 95.2762 -25.2875 99.0059 -150.5979 106.1792 -129.5273 -19.1312 141.2061 15.2247 -99.1825 23.7293 -102.2521 143.3407 -102.8372 131.1814 16.7742 96.8408 -145.3854 -23.1747 -164.9582 -47.1844 75.0262 -36.7699 81.0039 -156.7854 49.172 168.9807 -71.0607 -48.5522 71.2566 -168.7848 -176.4934 -56.6846 63.274 -172.0741 -49.7873 67.2094 -47.5099 74.7769 -168.2264 65.2553 -172.4579 -55.4612 -52.8368 68.5487 -172.0402 68.6177 -169.9967 -50.5857 -176.9758 -55.5902 63.8208 -177.2946 60.5936 -55.1116 59.954 -62.1578 -177.863 -55.741 -177.8528 66.4421 60.2536 -59.2394 -179.5383 -177.6761 62.8309 -57.468 -61.7523 178.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,12,9,10,13,14,15,8,11,7,5,6,4,3,2,1/E:(3,4)(5,6)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s11;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.314583 0.000000 2.556104 2.617219 0.000000 2.536376 2.609984 2.234405 0.000000 3.377596 1.490362 1.580020 1.576059 0.000000 1.411979 3.438096 1.569672 1.571647 2.203754 0.000000 2.871086 2.906152 1.534201 3.254572 2.616658 2.599820 0.000000 3.629870 3.676532 1.535531 3.444983 2.606863 2.609659 2.523295 0.000000 2.811275 2.938649 3.258945 1.521110 2.631079 2.578739 3.702827 4.697206 0.000000 3.582418 3.663881 3.416545 1.524139 2.585767 2.582690 4.674917 4.220381 2.509683 0.000000 3.003850 4.437282 2.572266 4.347578 3.986387 3.228392 1.533170 3.052384 4.759984 5.693675 0.000000 4.300816 4.351967 2.585854 3.669106 3.060744 3.073252 3.919940 1.527001 5.144331 3.864608 4.477194 0.000000 5.297960 1.497733 3.911315 3.123665 2.452131 4.396903 4.366354 4.911566 3.195600 3.695538 5.886263 5.257524 0.000000 5.334567 1.498058 3.152155 3.907714 2.451931 4.413251 3.200091 3.711905 4.405688 4.883964 4.638887 4.494290 2.434024 0.000000 4.054348 5.223817 3.918900 5.486994 5.131856 4.545115 2.533978 4.500362 5.556751 6.931992 1.534684 5.971820 6.638360 5.323052 0.000000 4.861744 6.700128 5.101453 6.694072 6.462663 5.544102 3.894150 5.442854 6.797143 8.063404 2.532906 6.839290 8.123741 6.780007 1.527241 0.000000 4.173778 2.161422 2.225800 2.225168 1.117206 2.828063 3.478268 2.618072 3.490176 2.596827 4.756143 2.555904 2.732873 2.714716 6.004627 7.278005 0.000000 1.970635 4.322336 2.269305 2.273963 2.923843 1.104687 3.464062 2.702530 3.437077 2.673062 3.832851 2.700731 5.185715 5.197171 5.253113 6.059693 3.195158 0.000000 2.795174 2.707008 2.167687 3.096061 2.750917 2.790991 1.110079 3.480193 3.071854 4.614813 2.182982 4.740536 4.025297 3.326787 2.708308 4.153014 3.800668 3.829461 0.000000 3.971422 2.808299 2.168327 3.951113 2.913831 3.537494 1.113047 2.776051 4.412733 5.317004 2.177934 4.205164 4.293221 2.575473 2.822094 4.224977 3.624430 4.356866 1.755367 0.000000 3.614240 4.586371 2.164146 4.140316 3.548272 2.946995 2.730968 1.110479 5.287581 4.958891 2.647223 2.158829 5.898072 4.615435 4.106394 4.779893 3.688424 2.891001 3.763041 3.106350 0.000000 4.535081 3.643002 2.163018 4.141188 2.946105 3.545660 2.725734 1.108503 5.303241 4.966144 3.358399 2.162172 4.904889 3.229263 4.607818 5.611801 2.866882 3.777696 3.722430 2.511735 1.769315 0.000000 3.901157 3.055795 4.066967 2.176413 3.066416 3.538700 4.542251 5.447556 1.097911 2.707613 5.731033 5.766835 2.776488 4.545401 6.468221 7.772593 3.757823 4.319725 3.871186 5.087536 6.160921 5.950343 0.000000 2.631632 4.012567 3.889481 2.169722 3.546096 2.826638 4.301653 5.279802 1.096513 2.845068 5.085301 5.667088 4.265967 5.457062 5.840323 6.917528 4.355035 3.510736 3.664185 5.160706 5.712186 6.021328 1.776616 0.000000 2.870816 2.689382 3.169256 2.178977 2.767672 2.863704 3.141506 4.698901 1.098574 3.468888 4.206113 5.447136 3.222288 4.041492 4.770642 6.078621 3.808475 3.896373 2.279702 3.783355 5.220613 5.169360 1.756586 1.781172 0.000000 3.964493 4.073188 3.443262 2.189324 2.794670 2.776195 4.889883 3.837025 3.477702 1.095264 5.823197 3.124758 4.225605 5.050817 7.193732 8.256184 2.425778 2.512943 5.069701 5.471497 4.580023 4.599421 3.750427 3.822208 4.334489 0.000000 3.583709 4.587302 4.121708 2.171822 3.535077 2.933507 5.291259 4.955789 2.741373 1.097398 6.130377 4.583997 4.599849 5.882619 7.331174 8.351149 3.659542 2.858303 5.149489 6.068941 5.534470 5.815480 2.978767 2.637671 3.793848 1.764666 0.000000 4.517990 3.656055 4.118387 2.176850 2.928225 3.531688 5.296970 4.940696 2.798055 1.095422 6.476221 4.556833 3.244570 4.877119 7.637153 8.865525 2.811118 3.738220 5.137081 5.795062 5.797444 5.526950 2.547891 3.278709 3.751788 1.765966 1.767573 0.000000 2.268088 4.889403 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13224 0.85951 0.93787 0.91583 1.20697 1.18275 1.08527 0.41358 0.40969 0.28556 1.15954 0.83068 0.83872 0.81675 0.99757 0.88868 1.08242 0.16799 0.07728 0.27548 1.17435 0.81381 0.72240 0.50968 0.85583 0.85396 0.87500 -0.13869 -0.03814 -0.11306 1.17435 0.81391 0.72847 0.45686 0.86605 0.85102 0.86753 0.00798 -0.00671 -0.17847 1.17440 0.81386 0.72196 0.67751 0.89216 0.81281 0.86883 0.11087 0.01695 0.16205 1.17443 0.81390 0.73819 0.60243 0.81081 0.90059 0.84082 0.09097 0.19385 0.18422 1.17426 0.81405 0.71925 0.67314 0.86952 0.89695 0.90413 0.05291 0.19439 0.22058 1.17426 0.81414 0.72288 0.64318 0.89838 0.90562 0.86964 0.16967 0.19954 0.10161 1.17419 0.81424 0.72258 0.72113 0.92370 0.93491 0.87518 0.26300 0.23856 0.14890 1.17422 0.81418 0.72632 0.71375 0.89725 0.91256 0.91915 0.19454 0.22461 0.23393 1.17425 0.81418 0.71866 0.63357 0.85957 0.91745 0.89512 0.04490 0.18550 0.15885 1.17420 0.81429 0.72319 0.69283 0.90220 0.91267 0.90982 0.18244 0.20424 0.20406 1.17428 0.81423 0.73350 0.69712 0.80603 0.95065 0.92391 0.11202 0.22878 0.19808 1.17429 0.81423 0.73368 0.69486 0.94104 0.83919 0.89914 0.20616 0.14026 0.18801 1.17429 0.81425 0.72395 0.60416 0.86506 0.90044 0.89491 0.04462 0.17031 0.16997 1.17423 0.81433 0.72630 0.67394 0.88225 0.91650 0.92044 0.15392 0.22220 0.23058 0.51703 0.28367 0.52082 0.23383 0.51368 0.27730 0.51599 0.29352 0.51450 0.26788 0.51530 0.28475 0.51636 0.27278 0.51173 0.24720 0.51324 0.25675 0.51751 0.25457 0.51373 0.26440 0.51576 0.26641 0.50920 0.24959 0.51679 0.28398 0.49138 0.15950 0.51602 0.26951 0.51644 0.27159 0.51439 0.26370 0.51641 0.25510 0.51611 0.28717 0.51480 0.26220 0.51487 0.26316 0.51603 0.28611 0.51644 0.26235 0.51565 0.29261 0.51535 0.28866 0.51525 0.27085 0.51469 0.26757 0.51593 0.26666 1.2509 1.7575 0.4496 2.2035 -102.0292 -106.8625 -101.2459 -1.2181 -0.2897 -0.0071 1.3500 -3.4833 2.1333 -1.2181 -0.2897 -0.0071 22.8704 13.7624 2.2386 13.7547 4.4235 -3.8745 -0.2446 -7.3868 6.6503 -0.6014 -3401.2864 -1308.0078 -1155.3842 61.8780 -34.3950 42.6726 1.4263 -17.5310 33.4073 -776.5778 -737.3268 -409.5376 7.4064 -16.4031 22.3557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,12,9,10,13,14,15,8,11,7,5,6,4,3,2,1/E:(3,4)(5,6)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s11;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599231 0.000000 2.633093 2.642799 0.000000 2.623227 2.652709 2.269866 0.000000 3.482558 1.478554 1.593459 1.586836 0.000000 1.456151 3.495487 1.583021 1.585719 2.178760 0.000000 2.968954 2.997356 1.557177 3.191852 2.634676 2.605631 0.000000 3.611631 3.678500 1.555191 3.580395 2.693461 2.646795 2.553133 0.000000 2.953947 3.069245 3.234579 1.545847 2.663999 2.611266 3.488791 4.746503 0.000000 3.587131 3.666067 3.531027 1.540983 2.638908 2.614011 4.680730 4.514703 2.534080 0.000000 3.231499 4.533789 2.631550 4.421095 4.047039 3.386785 1.551476 3.003916 4.688548 5.842437 0.000000 4.456801 4.225771 2.645802 3.967644 3.124454 3.278837 3.975145 1.545262 5.399978 4.394652 4.530640 0.000000 5.522989 1.482189 3.929395 3.133287 2.453419 4.414524 4.393981 4.966941 3.327459 3.641027 5.944483 5.219391 0.000000 5.595081 1.483341 3.182923 3.932861 2.442571 4.442360 3.430938 3.659840 4.513076 4.873950 4.785951 4.138887 2.422589 0.000000 4.251121 5.366816 3.985263 5.493173 5.194392 4.660826 2.568268 4.498871 5.372365 6.987888 1.546628 6.039931 6.710648 5.603728 0.000000 5.171559 6.847547 5.204268 6.813564 6.564739 5.773269 3.952574 5.420506 6.752041 8.250424 2.575453 6.919425 8.221655 6.990215 1.544040 0.000000 4.141361 2.132091 2.227730 2.194146 1.119956 2.701094 3.540679 2.743552 3.525200 2.619959 4.825120 2.581173 2.748130 2.679928 6.098469 7.389833 0.000000 2.017186 4.224421 2.244469 2.235114 2.770753 1.103813 3.506919 2.717134 3.482995 2.648628 4.089414 2.881032 5.042502 5.039579 5.478757 6.437409 2.869107 0.000000 2.820700 3.020910 2.200175 2.978431 2.834366 2.722945 1.108447 3.514771 2.778120 4.516476 2.178763 4.823512 4.214596 3.806730 2.705251 4.185574 3.903175 3.786276 0.000000 4.052650 2.730673 2.183415 3.810862 2.866480 3.517225 1.106568 2.900763 4.068823 5.269142 2.172159 4.258519 4.169531 2.768876 2.837705 4.243834 3.707253 4.374997 1.747704 0.000000 3.413049 4.624769 2.161708 4.140227 3.574556 2.850894 2.833803 1.108134 5.210058 5.075101 2.708019 2.165514 5.938449 4.686676 4.228639 4.888499 3.714694 2.800280 3.782689 3.390602 0.000000 4.486572 3.744990 2.188595 4.336465 3.164774 3.585047 2.669102 1.110236 5.363911 5.368005 3.049758 2.168734 5.110927 3.318013 4.373186 5.270945 3.251463 3.799702 3.738176 2.602758 1.770097 0.000000 3.983588 3.372577 4.147457 2.197768 3.231924 3.557756 4.466642 5.618343 1.104821 2.626127 5.745509 6.104248 3.126216 4.854294 6.371612 7.783804 3.929703 4.295513 3.745030 4.901805 6.179626 6.204111 0.000000 2.563232 4.111572 3.740748 2.186473 3.529152 2.758801 3.899977 5.202531 1.107109 2.957423 4.809946 5.903243 4.432006 5.514062 5.411072 6.652606 4.351631 3.551456 3.121478 4.666227 5.455864 5.919835 1.774829 0.000000 3.278681 2.739944 3.163007 2.214879 2.746813 3.014268 2.952682 4.713928 1.103112 3.478017 4.195701 5.603540 3.216964 4.088206 4.660594 6.115622 3.788335 4.044261 2.069724 3.367202 5.195719 5.132742 1.777328 1.804891 0.000000 3.933728 4.030973 3.593212 2.200044 2.834137 2.796507 4.976992 4.205744 3.507569 1.106837 6.047230 3.737169 4.115136 4.990177 7.346699 8.530956 2.404324 2.430852 5.047600 5.543743 4.768489 5.104600 3.700788 3.914683 4.358173 0.000000 3.527434 4.619398 4.214065 2.190530 3.582479 2.962939 5.250621 5.222296 2.759428 1.106646 6.254686 5.154466 4.585061 5.894676 7.336052 8.516884 3.669711 2.908503 4.966323 5.976184 5.602583 6.158536 2.813270 2.770499 3.834831 1.788446 0.000000 4.561604 3.641073 4.235010 2.200913 3.002388 3.571139 5.291638 5.252374 2.825221 1.106779 6.597978 5.071211 3.170063 4.860512 7.659641 9.009333 2.912982 3.707410 5.050515 5.714327 5.945009 5.981184 2.489032 3.435395 3.698871 1.787450 1.789322 0.000000 2.561633 5.080789 2.825648 4.356717 4.317445 3.070016 2.197494 3.177929 4.669119 5.654282 1.107699 4.569464 6.415736 5.520627 2.182731 2.821791 5.036256 3.630209 2.621560 3.093779 2.603664 3.544689 5.770234 4.568712 4.388902 5.830011 5.898672 6.534073 0.000000 4.003219 4.911878 2.950113 5.049907 4.419657 3.945042 2.192545 2.737727 5.547093 6.391310 1.107727 4.224465 6.380546 4.856566 2.169497 2.772601 5.011317 4.451749 3.091356 2.478696 2.339462 2.520104 6.582108 5.756105 5.089754 6.426708 6.893130 7.151827 1.773323 0.000000 0.990319 4.441566 2.788248 2.822517 3.596946 2.009926 2.615757 3.971152 2.688904 4.021192 2.894287 5.030118 5.391605 5.471128 3.624998 4.654280 4.458158 2.856737 2.173299 3.668998 3.837950 4.671449 3.759520 2.270555 2.734092 4.546810 4.008502 4.859160 2.387586 3.853873 0.000000 4.103661 4.559845 2.896771 3.656244 3.242798 2.953158 4.374865 2.213762 5.160477 3.784046 4.943822 1.106601 5.386532 4.782359 6.478258 7.354888 2.642946 2.239953 5.061675 4.861297 2.589491 3.108901 5.823266 5.544025 5.572188 2.995203 4.409755 4.561597 4.763074 4.812261 4.834484 0.000000 5.125060 3.821460 3.010133 4.057441 2.963171 3.789296 4.326783 2.212208 5.485328 4.371356 5.143728 1.104802 4.642754 3.556398 6.578646 7.589225 2.166046 3.520934 5.115399 4.393651 3.099315 2.506443 6.036851 6.157681 5.664291 3.706188 5.284475 4.824744 5.345229 4.865807 5.613191 1.786392 0.000000 5.243646 5.229524 3.574575 5.046989 4.206023 4.217582 4.738288 2.186362 6.466227 5.431875 5.023589 1.105774 6.249122 4.951886 6.516952 7.203852 3.654315 3.722246 5.679857 4.971797 2.440576 2.528867 7.199138 6.916773 6.640720 4.696464 6.134782 6.123568 5.036110 4.504486 5.847073 1.780752 1.781277 0.000000 5.227417 2.132642 4.168939 2.797208 2.725693 4.277808 4.613971 5.405743 2.643778 3.167888 6.139307 5.695721 1.100576 3.387418 6.853613 8.369009 3.155780 4.940386 4.209377 4.600640 6.273842 5.719109 2.171237 3.702524 2.721091 3.887297 3.944314 2.589440 6.475472 6.729757 5.067548 5.677603 5.254165 6.777412 0.000000 6.014045 2.177331 4.320799 3.494395 2.761489 4.755095 5.079624 5.116274 4.027480 3.603278 6.600583 5.032073 1.120684 2.750430 7.523479 8.994622 2.583861 5.162718 5.057156 4.882214 6.144956 5.298078 3.772858 5.094624 4.133881 3.835446 4.622672 3.007897 7.015818 6.922336 6.048379 5.146915 4.296210 6.018772 1.798501 0.000000 6.407190 2.120882 4.748647 4.146187 3.403653 5.379535 4.951244 5.751400 4.100122 4.715091 6.480677 6.091339 1.105097 2.630458 7.060026 8.587062 3.740898 6.076260 4.722937 4.525292 6.733829 5.724635 3.817445 5.191772 3.774509 5.215852 5.616195 4.176094 7.076769 6.901268 6.157551 6.370080 5.457422 7.072419 1.785088 1.800785 0.000000 6.450454 2.125232 4.153674 4.763868 3.397526 5.392041 4.112994 4.687745 5.079520 5.708914 5.431064 5.222213 2.659489 1.105055 6.003765 7.404981 3.706110 6.069397 4.341731 3.281231 5.673333 4.231254 5.293619 6.108559 4.507146 5.928214 6.709956 5.556578 6.266666 5.527503 6.202999 5.886110 4.605078 5.988999 3.648679 3.102217 2.384206 0.000000 6.115452 2.176638 3.636997 4.291656 2.772233 4.813601 4.237909 3.797646 5.125783 4.937106 5.532154 3.849533 2.725001 1.120729 6.506424 7.828796 2.530051 5.194122 4.717556 3.685773 4.892591 3.488640 5.386786 6.135804 4.896063 4.841373 6.021823 4.861484 6.181202 5.473847 6.150916 4.502006 3.025075 4.589020 3.757304 2.575822 3.023254 1.801040 0.000000 5.343797 2.135690 2.817891 4.188943 2.682639 4.302099 2.850923 3.036966 4.822120 5.301372 3.995193 3.783245 3.390300 1.101625 4.829218 6.120881 3.008978 4.898478 3.478153 2.062411 3.973846 2.462706 5.372353 5.703171 4.318734 5.351002 6.264680 5.495042 4.814392 3.910565 5.209903 4.580201 3.406573 4.471383 4.240531 3.764922 3.644464 1.788019 1.794507 0.000000 4.013001 5.403694 4.228083 5.297018 5.265160 4.621378 2.813532 5.052462 4.888226 6.783020 2.182534 6.556464 6.612641 5.893144 1.110018 2.181219 6.269257 5.535597 2.495521 3.225707 4.838225 5.085116 5.845966 4.798273 4.151468 7.289929 7.018795 7.418527 2.527311 3.087957 3.205685 6.860047 7.069640 7.156577 6.588928 7.508457 6.952435 6.248725 6.858512 5.284424 0.000000 5.037809 5.182062 4.275756 5.833671 5.298028 5.212887 2.767792 4.766618 5.681111 7.363265 2.180701 6.298062 6.512094 5.216049 1.109625 2.182507 6.201635 6.081739 2.934914 2.586592 4.695855 4.410744 6.592339 5.897351 4.829352 7.734469 7.832230 7.915881 3.095872 2.539273 4.385317 6.871647 6.682523 6.779317 6.773390 7.357775 6.703454 5.442437 6.173100 4.423167 1.773513 0.000000 5.725014 7.109866 5.399371 7.260260 6.818465 6.150821 4.267087 5.310091 7.391283 8.672418 2.844500 6.754651 8.545811 7.040491 2.197376 1.106441 7.532077 6.711473 4.742066 4.418271 4.737775 5.008652 8.433583 7.387564 6.771930 8.831699 9.023955 9.441885 3.196471 2.587850 5.338578 7.302499 7.428107 6.886272 8.817021 9.239163 8.905790 7.470048 7.791890 6.069528 3.107389 2.545340 0.000000 4.831432 7.269272 5.351771 6.825975 6.785038 5.644433 4.290795 5.557281 6.792506 8.173474 2.837080 6.984335 8.619106 7.554134 2.197759 1.106356 7.578955 6.205021 4.478326 4.818702 4.865223 5.604327 7.856638 6.533636 6.301028 8.432004 8.314285 9.018668 2.632760 3.120357 4.407307 7.277508 7.768395 7.245824 8.671542 9.354823 9.093547 8.077346 8.342402 6.721697 2.551240 3.108612 1.785174 0.000000 6.024915 7.535112 6.131386 7.617435 7.396390 6.688989 4.767955 6.447679 7.380118 9.085254 3.539803 7.965554 8.856978 7.678993 2.205054 1.105637 8.281819 7.419342 4.840405 4.950136 5.971113 6.244526 8.361335 7.253791 6.656792 9.445556 9.327419 9.793029 3.832680 3.795503 5.399393 8.412571 8.587847 8.272514 8.975787 9.702397 9.123528 7.969809 8.585236 6.841874 2.525699 2.533612 1.787324 1.787853 0.000000 0.6239470 0.3330301 0.3172741 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= 213 214 214 214 215 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 11216 LenP2D= 36212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 216 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.419016609439 -679.559804456097 -0.140787846658 -679.858180190669 -0.298375734572 -679.858583183557 -0.000402992888 -679.862639025990 -0.004055842433 -679.862714523612 -0.000075497622 -679.862722124280 -0.000007600668 -679.863035076587 -0.000312952307 -679.863035554582 -0.000000477995 -679.863035608971 -0.000000054388 -679.863035716759 -0.000000107788 -679.863035720217 -0.000000003458 -679.863035720430 -0.000000000213 -679.863035720429 0.000000000001 -679.863035720442 -0.000000000013 -679.863035720 15 6.768380466315e+02 -4.163829546959e+03 1.515358536317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 939524096 MDV= 654436013 LenX= 654436013 LenY= 654388048 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92129529e-01 6.91441144e-01 1.76891869e-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 8 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 -0.019203098 -0.020354129 -0.014832364 0.011407064 0.004042482 0.012776306 0.004438574 0.005475162 0.009381889 0.009472692 -0.002697977 0.010151000 -0.003773945 0.005755854 -0.009854534 0.006066593 0.004388225 0.004022122 0.002094972 0.000904725 -0.004603140 -0.008833511 0.002183379 0.003964731 -0.003438180 0.002146897 -0.005907233 0.003113999 -0.004474134 -0.002103483 -0.002396125 -0.002954577 0.000236360 0.001627093 -0.001219592 0.004824611 -0.010526227 -0.003229177 -0.012291344 -0.012053548 -0.002394997 -0.011986239 -0.000025583 0.000810011 0.000939896 -0.004513876 0.001070958 -0.002859566 0.002328762 0.002458332 -0.003498834 0.004860389 0.003788055 0.000346993 -0.001618593 0.000978509 -0.000388208 -0.005253993 -0.006819188 -0.001562810 0.002232226 -0.000079672 0.000728904 0.000242549 0.001506394 0.000427131 0.002152232 -0.002433539 -0.002343798 -0.000689225 -0.005644033 -0.001013567 -0.002452764 0.003647253 -0.002470800 -0.000940212 0.000307369 0.006955910 -0.000309186 -0.006010191 -0.002641674 0.006828858 0.003316539 -0.002003105 -0.001052681 0.003743361 -0.000139858 -0.001943931 0.002704064 -0.000203598 0.000398043 0.003180840 -0.003526473 0.000153786 -0.005332371 0.000355020 0.003899849 0.000920867 0.001958097 -0.001269815 0.000789827 0.005977876 0.001185168 0.003642559 0.002876501 0.005108215 0.000566870 0.010252003 0.000387380 0.003115615 -0.000651866 0.001599403 0.002339058 -0.001757573 0.008028158 -0.001641048 0.008214634 0.007243854 0.003016076 0.001246248 0.001050560 -0.000901341 -0.001154646 0.000435763 0.001414637 0.000646987 -0.001284606 0.001529889 0.006632532 0.000589950 -0.006340078 -0.001084894 -0.005367033 0.002782236 -0.004036144 0.020354129 0.005273526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.876486355030 -679.876495345123 -0.000008990094 -679.876495258576 0.000000086547 -679.876495381846 -0.000000123270 -679.876495382469 -0.000000000623 -679.876495382704 -0.000000000235 -679.876495382729 -0.000000000026 -679.876495383 7 6.762066216503e+02 -4.127340729516e+03 1.497467634745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 939524096 MDV= 654436013 LenX= 654436013 LenY= 654388048 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.753701 -13.988446 -9.934088 -9.915882 -9.908176 -9.906578 -9.905215 -9.902660 -9.887059 -9.886181 -9.885812 -9.881338 -9.880457 -9.878846 -9.878598 -9.876699 -0.922675 -0.836218 -0.762214 -0.716400 -0.694818 -0.658429 -0.640269 -0.630509 -0.613554 -0.600697 -0.578731 -0.550253 -0.537110 -0.513221 -0.485448 -0.476454 -0.430531 -0.422716 -0.412865 -0.407836 -0.398961 -0.396966 -0.383978 -0.373370 -0.368013 -0.364607 -0.358841 -0.352974 -0.347982 -0.340218 -0.331763 -0.329100 -0.326885 -0.321288 -0.317540 -0.311230 -0.302994 -0.297644 -0.293193 -0.288757 -0.285320 -0.280489 -0.272249 -0.263036 -0.243205 -0.236467 -0.201081 -0.161053 0.031651 0.064819 0.079704 0.081989 0.092060 0.093315 0.099467 0.104473 0.109808 0.111943 0.116026 0.120310 0.126463 0.131423 0.134956 0.140054 0.144189 0.149337 0.151787 0.156919 0.158092 0.165684 0.170434 0.173797 0.175607 0.179518 0.184298 0.186835 0.187476 0.194844 0.197072 0.197550 0.205494 0.213338 0.214878 0.221469 0.224731 0.231256 0.240479 0.245371 0.249574 0.256660 0.263545 0.268329 0.274307 0.278486 0.294963 0.298389 0.299524 0.309807 0.315130 0.321080 0.330991 0.334580 0.342791 0.350757 0.355961 0.365143 0.371720 0.376025 0.377933 0.389506 0.398317 0.406870 0.425065 0.428034 0.429487 0.433543 0.440278 0.451488 0.478457 0.479264 0.488683 0.504468 0.518168 0.528287 0.531120 0.553009 0.560715 0.579962 0.597900 0.606274 0.630151 0.660595 0.674076 0.699275 0.715261 0.740285 0.775853 0.824308 0.843715 0.854652 0.868719 0.882842 0.901001 0.916283 0.925002 0.939967 0.955795 0.971155 0.994351 1.002957 1.014838 1.033409 1.038730 1.055628 1.063540 1.069564 1.080034 1.082047 1.095151 1.104657 1.115732 1.123826 1.132413 1.136488 1.152251 1.159648 1.172713 1.177105 1.180510 1.195161 1.206163 1.224006 1.256502 1.264522 1.275121 1.287350 1.289442 1.298836 1.350867 1.362179 1.384040 1.404887 1.523205 1.524398 1.642121 1.796693 22.472715 22.531812 22.562257 22.579584 22.611052 22.625685 22.630914 22.650995 22.660242 22.682537 22.689013 22.694903 22.734500 22.785933 31.566076 41.549048 29.117681 22.049342 15.958442 15.957421 15.957096 15.957061 15.958766 15.958174 15.957503 15.958722 15.956744 15.957040 15.957601 15.956020 15.956104 15.957662 2.524460 1.712549 1.471485 1.325951 1.346545 1.368919 1.366173 1.429054 1.335656 1.533332 1.427045 1.358779 1.562392 1.270145 1.357071 1.418256 1.111461 0.979799 1.146077 0.967809 1.250505 0.986458 1.179401 1.022175 1.088091 1.105310 1.057666 1.059577 1.145710 1.057265 1.157109 1.193693 1.175562 1.239890 1.227398 1.153347 1.497372 1.177727 1.286680 1.252317 1.322352 1.422726 1.088714 1.396729 1.502988 1.738391 2.072372 1.661446 1.381959 1.180321 1.162672 1.343505 1.081122 1.093476 1.292623 1.312831 1.153603 1.202289 1.126242 1.171148 1.198558 1.158036 1.050373 1.110526 1.276052 1.309664 1.084715 1.017780 1.157134 1.060808 1.235298 1.163036 1.134548 1.176527 0.970044 1.216758 1.268516 1.462120 1.320383 1.264802 1.111297 1.258923 1.458838 1.446115 1.353563 1.392892 1.206401 1.473384 1.399742 1.532563 1.892029 1.358068 1.539056 1.312691 1.559304 1.698250 1.260984 1.512933 1.500427 1.415959 1.405730 1.390483 1.628663 1.687148 1.757453 2.110597 1.462031 2.171722 1.749481 1.881003 1.942108 2.647138 2.184463 2.546532 1.968785 2.060884 2.354759 2.149516 2.126348 2.127093 2.614558 2.194375 1.920863 1.991741 2.219155 2.156102 1.954924 2.055998 1.952380 2.064452 1.972845 2.067842 1.944008 2.235324 2.177898 2.059722 2.336212 2.769274 2.618361 2.617707 2.873452 2.908076 2.908059 2.895693 3.070679 3.007089 2.850434 3.011266 2.866081 2.904446 2.866387 2.625350 2.796025 2.684453 2.800286 2.772770 2.653474 2.707524 2.674319 2.815242 2.679617 2.695069 2.664440 2.675873 2.721772 2.721093 2.700581 2.866870 2.752951 2.568039 2.718799 2.734826 2.911103 2.823069 2.752298 2.797000 2.716310 2.824247 2.733601 2.793526 2.855836 2.960531 3.574230 3.505091 3.877968 4.674387 57.414656 57.412207 57.392312 57.411606 57.399325 57.402753 57.401910 57.395204 57.399683 57.388308 57.387994 57.390589 57.385231 57.384606 80.071000 105.846275 6.762066216503D+02 PT4474.300S Mon Nov 6 15:32:26 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 O 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 -0.429289 -0.135098 0.484876 0.419025 -0.251418 -0.350213 -0.519184 -0.498909 -0.816378 -0.810518 -0.402060 -0.719956 -0.638600 -0.630854 -0.361976 -0.714687 0.199295 0.245359 0.209028 0.190492 0.217617 0.199947 0.210869 0.241064 0.230005 0.227918 0.221873 0.217823 0.241218 0.199227 0.349122 0.214475 0.211964 0.221916 0.228494 0.196720 0.222995 0.221975 0.197855 0.221209 0.191738 0.195986 0.213900 0.217745 0.217409 0.00000 -9.90658 -9.90522 -9.90266 -9.88706 -9.88618 -9.88581 -9.88134 -9.88046 -9.87885 -9.87860 -9.87670 -0.92268 -0.83622 -0.76221 -0.71640 -0.69482 -0.65843 -0.64027 -0.63051 -0.61355 -0.60070 -0.57873 -0.55025 -0.53711 -0.51322 -0.48545 -0.47645 -0.43053 -0.42272 -0.41287 -0.40784 -0.39896 -0.39697 -0.38398 -0.37337 -0.36801 -0.36461 -0.35884 -0.35297 -0.34798 -0.34022 -0.33176 -0.32910 -0.32689 -0.32129 -0.31754 -0.31123 -0.30299 -0.29764 -0.29319 -0.28876 -0.28532 -0.28049 -0.27225 -0.26304 -0.24320 -0.23647 -0.20108 -0.16105 0.03165 0.06482 0.07970 0.08199 0.09206 0.09331 0.09947 0.10447 0.10981 0.11194 0.11603 0.12031 0.12646 0.13142 0.13496 0.14005 0.14419 0.14934 0.15179 0.15692 0.15809 0.16568 0.17043 0.17380 0.17561 0.17952 0.18430 0.18683 0.18748 0.19484 0.19707 0.19755 0.20549 0.21334 0.21488 0.22147 0.22473 0.23126 0.24048 0.24537 0.24957 0.25666 0.26354 0.26833 0.27431 0.27849 0.29496 0.29839 0.29952 0.30981 0.31513 0.32108 0.33099 0.33458 0.34279 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13234 0.85944 0.94464 0.92061 1.17055 1.16040 1.10996 0.40530 0.41452 0.32005 1.15943 0.83082 0.83246 0.78413 1.02301 0.89782 1.07840 0.18356 0.07761 0.24984 1.17441 0.81383 0.72164 0.53767 0.84770 0.84487 0.86341 -0.13607 -0.03923 -0.06382 1.17440 0.81391 0.72604 0.48547 0.85687 0.84400 0.85620 0.00023 0.00253 -0.13652 1.17442 0.81386 0.72135 0.69263 0.88575 0.80435 0.87727 0.11049 0.00735 0.15112 1.17451 0.81386 0.73493 0.64082 0.79586 0.86540 0.86115 0.09245 0.14619 0.19414 1.17429 0.81407 0.71979 0.66873 0.85694 0.90687 0.89422 0.04948 0.23337 0.19525 1.17429 0.81418 0.72242 0.65630 0.88908 0.91372 0.85783 0.15308 0.21229 0.08755 1.17422 0.81428 0.72049 0.73023 0.92134 0.93120 0.86397 0.26633 0.24034 0.15089 1.17426 0.81423 0.72592 0.71455 0.88476 0.90714 0.91417 0.18665 0.22342 0.24639 1.17428 0.81420 0.72022 0.63025 0.85378 0.91602 0.88899 0.04753 0.19648 0.14131 1.17424 0.81430 0.72187 0.70268 0.89566 0.91291 0.89500 0.19003 0.22412 0.20262 1.17429 0.81427 0.73321 0.69989 0.80777 0.94910 0.91895 0.11326 0.22812 0.19542 1.17430 0.81426 0.73355 0.69529 0.94097 0.85560 0.87709 0.21547 0.15024 0.17355 1.17431 0.81425 0.72312 0.61503 0.85619 0.90620 0.88581 0.04359 0.17950 0.16037 1.17426 0.81436 0.72475 0.68535 0.87162 0.91482 0.91282 0.14875 0.22886 0.22450 0.51594 0.27071 0.52024 0.24679 0.51656 0.29291 0.51525 0.26262 0.51499 0.25973 0.51494 0.28707 0.51251 0.27372 0.50849 0.26621 0.51041 0.24305 0.51207 0.27664 0.50949 0.26616 0.51144 0.27133 0.51254 0.26285 0.51630 0.28154 0.48961 0.16616 0.51156 0.27803 0.51253 0.27293 0.51071 0.26987 0.51687 0.24192 0.50848 0.30662 0.51324 0.26923 0.51326 0.26467 0.50839 0.30603 0.51679 0.25365 0.51452 0.29621 0.51403 0.29196 0.51098 0.27909 0.51078 0.27598 0.51144 0.27355 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 O 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 -0.437799 -0.117077 0.435599 0.376860 -0.238595 -0.319326 -0.513006 -0.480739 -0.813300 -0.791483 -0.383060 -0.733446 -0.634272 -0.630327 -0.358362 -0.700094 0.213358 0.232965 0.190526 0.222136 0.225275 0.197993 0.213768 0.225307 0.246544 0.211298 0.224351 0.217232 0.224609 0.202162 0.344235 0.210406 0.214545 0.219416 0.241218 0.184906 0.217529 0.222061 0.185579 0.229557 0.189270 0.194014 0.209931 0.213231 0.215005 0.00000 4.06853661e-01 7.45087576e-01 9.10255516e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0341 1.8938 0.2314 2.1701 -101.0360 -108.4388 -101.0133 -1.1085 0.1893 1.1825 2.4601 -4.9428 2.4827 -1.1085 0.1893 1.1825 17.1144 26.0780 1.5893 13.3479 4.1161 -5.8667 -0.9028 -8.5088 4.6539 -3.0047 -3505.1270 -1345.9825 -1231.0647 45.4421 -37.3874 25.1522 -42.6163 -33.2039 -18.5272 -786.6672 -764.0909 -418.8236 -7.9032 -13.0000 14.5253 0 -679.8764954 8.225E-9 2.225E-5 1.8289909,-3.6748267,1.8458359,-0.8241451,0.1407354,0.8791812 C01 [X(C14H29N1O1)] 0.4068537 0.7450876 0.0910256 @ 0.000027562 -0.000000163 0.000001690 0.000015462 -0.000005828 0.000038793 0.000064269 -0.000079339 0.000110191 -0.000048885 -0.000001522 -0.000002824 0.000016983 0.000076374 -0.000049015 -0.000046376 0.000009231 -0.000017882 -0.000048578 0.000040570 -0.000028787 0.000004782 0.000035571 -0.000052413 0.000036344 -0.000022751 -0.000010324 -0.000014540 0.000015018 -0.000002725 0.000001082 0.000000260 0.000016047 0.000011176 0.000014980 -0.000026299 -0.000020136 -0.000019532 -0.000004590 -0.000037968 -0.000011629 -0.000001776 -0.000011155 0.000005155 0.000025987 0.000014415 -0.000001459 -0.000000283 0.000018660 0.000002271 0.000033389 0.000013656 -0.000004845 0.000022193 0.000002406 -0.000008834 -0.000033849 -0.000001073 -0.000012421 0.000001351 -0.000014075 -0.000021080 -0.000008011 -0.000002157 -0.000005811 -0.000000822 0.000020118 0.000010228 -0.000009221 -0.000018901 -0.000003135 0.000007338 -0.000018040 0.000016018 -0.000011897 0.000011817 -0.000006649 0.000016729 -0.000007604 -0.000014487 -0.000006322 0.000016804 0.000009332 -0.000011802 0.000006890 -0.000004824 0.000002302 -0.000012625 -0.000002837 0.000012203 -0.000008728 0.000007542 0.000016463 0.000002785 -0.000020420 -0.000013357 0.000027432 0.000005285 -0.000001598 -0.000008163 0.000016883 0.000011442 0.000003220 -0.000011154 -0.000014789 0.000003406 -0.000002983 0.000004160 0.000000834 0.000000403 -0.000013480 -0.000003605 0.000002151 -0.000012697 0.000009448 -0.000003778 0.000001162 0.000005651 0.000013508 0.000007452 -0.000002346 -0.000011914 -0.000007507 0.000002723 0.000004796 -0.000008446 -0.000001533 0.000005073 0.000019592 -0.000003566 -0.000016504 0.000006463 -0.000007868 0.000003250 -0.000004233 198.15589999999992 AuxInfo=1/0/N:16,12,9,10,13,14,15,8,11,7,5,6,4,3,2,1/E:(3,4)(5,6)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s11;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000203374 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,12,9,10,13,14,15,8,11,7,5,6,4,3,2,1/E:(3,4)(5,6)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s11;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6381.inp" -scrdir="/scratch/" chk=000203374-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 000203374 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 16 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000547 0.000088 0.028971 0.007080 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.048147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.7899774142 218 500 218 64 64 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 45 45 45 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 0 198.15589999999992 AuxInfo=1/0/N:16,12,9,10,13,14,15,8,11,7,5,6,4,3,2,1/E:(3,4)(5,6)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s11;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599231 0.000000 2.633093 2.642799 0.000000 2.623227 2.652709 2.269866 0.000000 3.482557 1.478555 1.593458 1.586836 0.000000 1.456151 3.495487 1.583021 1.585719 2.178760 0.000000 2.968955 2.997357 1.557177 3.191852 2.634675 2.605632 0.000000 3.611631 3.678500 1.555190 3.580395 2.693461 2.646794 2.553133 0.000000 2.953947 3.069245 3.234579 1.545848 2.663999 2.611267 3.488791 4.746503 0.000000 3.587131 3.666067 3.531027 1.540983 2.638908 2.614010 4.680729 4.514703 2.534080 0.000000 3.231500 4.533789 2.631550 4.421095 4.047039 3.386785 1.551476 3.003916 4.688549 5.842437 0.000000 4.456801 4.225771 2.645801 3.967643 3.124453 3.278837 3.975145 1.545261 5.399978 4.394652 4.530639 0.000000 5.522989 1.482189 3.929394 3.133287 2.453420 4.414524 4.393981 4.966941 3.327459 3.641026 5.944483 5.219391 0.000000 5.595082 1.483341 3.182923 3.932861 2.442572 4.442360 3.430938 3.659841 4.513076 4.873949 4.785951 4.138887 2.422589 0.000000 4.251122 5.366816 3.985263 5.493174 5.194391 4.660827 2.568268 4.498871 5.372366 6.987887 1.546628 6.039931 6.710648 5.603728 0.000000 5.171560 6.847548 5.204269 6.813565 6.564739 5.773270 3.952574 5.420506 6.752042 8.250424 2.575454 6.919425 8.221656 6.990216 1.544040 0.000000 4.141362 2.132092 2.227729 2.194146 1.119957 2.701094 3.540680 2.743552 3.525200 2.619959 4.825120 2.581172 2.748131 2.679928 6.098469 7.389833 0.000000 2.017186 4.224422 2.244469 2.235114 2.770752 1.103813 3.506920 2.717133 3.482995 2.648628 4.089414 2.881031 5.042502 5.039579 5.478757 6.437409 2.869107 0.000000 2.820700 3.020910 2.200174 2.978431 2.834365 2.722945 1.108447 3.514770 2.778120 4.516475 2.178762 4.823511 4.214596 3.806730 2.705251 4.185574 3.903175 3.786276 0.000000 4.052650 2.730673 2.183414 3.810862 2.866479 3.517225 1.106568 2.900763 4.068823 5.269141 2.172159 4.258518 4.169531 2.768876 2.837705 4.243834 3.707253 4.374997 1.747703 0.000000 3.413049 4.624770 2.161708 4.140227 3.574556 2.850894 2.833803 1.108134 5.210058 5.075101 2.708019 2.165513 5.938449 4.686676 4.228639 4.888499 3.714694 2.800280 3.782688 3.390601 0.000000 4.486572 3.744991 2.188595 4.336465 3.164773 3.585047 2.669102 1.110236 5.363911 5.368004 3.049758 2.168733 5.110927 3.318013 4.373185 5.270945 3.251463 3.799701 3.738175 2.602758 1.770097 0.000000 3.983588 3.372577 4.147457 2.197769 3.231924 3.557756 4.466642 5.618343 1.104821 2.626127 5.745509 6.104248 3.126216 4.854293 6.371612 7.783804 3.929703 4.295513 3.745030 4.901804 6.179626 6.204111 0.000000 2.563231 4.111572 3.740748 2.186473 3.529152 2.758801 3.899977 5.202530 1.107109 2.957422 4.809946 5.903242 4.432007 5.514062 5.411072 6.652606 4.351631 3.551456 3.121478 4.666227 5.455864 5.919834 1.774830 0.000000 3.278680 2.739944 3.163007 2.214880 2.746813 3.014268 2.952682 4.713928 1.103112 3.478017 4.195701 5.603540 3.216964 4.088206 4.660594 6.115622 3.788336 4.044262 2.069724 3.367202 5.195719 5.132742 1.777328 1.804891 0.000000 3.933728 4.030974 3.593212 2.200044 2.834137 2.796507 4.976992 4.205743 3.507569 1.106837 6.047230 3.737168 4.115136 4.990177 7.346699 8.530956 2.404324 2.430852 5.047600 5.543743 4.768489 5.104600 3.700789 3.914684 4.358173 0.000000 3.527433 4.619398 4.214064 2.190529 3.582478 2.962939 5.250621 5.222295 2.759427 1.106646 6.254685 5.154466 4.585061 5.894675 7.336051 8.516883 3.669711 2.908503 4.966322 5.976183 5.602583 6.158535 2.813270 2.770498 3.834830 1.788446 0.000000 4.561604 3.641073 4.235010 2.200913 3.002389 3.571139 5.291639 5.252374 2.825221 1.106779 6.597978 5.071211 3.170064 4.860512 7.659642 9.009333 2.912982 3.707410 5.050515 5.714327 5.945010 5.981184 2.489032 3.435395 3.698871 1.787451 1.789321 0.000000 2.561634 5.080789 2.825648 4.356717 4.317444 3.070016 2.197494 3.177929 4.669119 5.654282 1.107699 4.569463 6.415736 5.520627 2.182731 2.821791 5.036256 3.630208 2.621560 3.093778 2.603663 3.544688 5.770234 4.568712 4.388902 5.830010 5.898672 6.534073 0.000000 4.003220 4.911879 2.950114 5.049907 4.419657 3.945043 2.192545 2.737728 5.547094 6.391311 1.107728 4.224465 6.380546 4.856567 2.169497 2.772601 5.011318 4.451750 3.091356 2.478696 2.339462 2.520104 6.582109 5.756105 5.089754 6.426708 6.893130 7.151828 1.773323 0.000000 0.990319 4.441567 2.788249 2.822517 3.596946 2.009927 2.615758 3.971152 2.688905 4.021193 2.894287 5.030118 5.391605 5.471129 3.624998 4.654280 4.458159 2.856738 2.173299 3.668998 3.837950 4.671449 3.759521 2.270555 2.734092 4.546811 4.008502 4.859160 2.387587 3.853874 0.000000 4.103661 4.559845 2.896771 3.656244 3.242798 2.953158 4.374865 2.213761 5.160477 3.784046 4.943822 1.106601 5.386532 4.782359 6.478258 7.354889 2.642945 2.239953 5.061674 4.861296 2.589491 3.108901 5.823266 5.544025 5.572188 2.995203 4.409755 4.561597 4.763074 4.812262 4.834485 0.000000 5.125061 3.821460 3.010133 4.057441 2.963171 3.789296 4.326783 2.212208 5.485329 4.371356 5.143728 1.104802 4.642754 3.556397 6.578646 7.589225 2.166046 3.520933 5.115398 4.393651 3.099316 2.506443 6.036851 6.157680 5.664291 3.706188 5.284475 4.824745 5.345229 4.865808 5.613191 1.786392 0.000000 5.243646 5.229525 3.574576 5.046989 4.206023 4.217582 4.738289 2.186363 6.466228 5.431875 5.023589 1.105775 6.249123 4.951886 6.516953 7.203853 3.654315 3.722246 5.679857 4.971798 2.440577 2.528868 7.199139 6.916773 6.640721 4.696463 6.134782 6.123568 5.036110 4.504487 5.847074 1.780752 1.781278 0.000000 5.227416 2.132641 4.168938 2.797208 2.725693 4.277807 4.613970 5.405742 2.643778 3.167887 6.139306 5.695720 1.100575 3.387418 6.853612 8.369009 3.155780 4.940385 4.209376 4.600639 6.273841 5.719108 2.171236 3.702524 2.721091 3.887296 3.944314 2.589439 6.475471 6.729757 5.067548 5.677602 5.254164 6.777411 0.000000 6.014045 2.177331 4.320799 3.494395 2.761490 4.755095 5.079624 5.116274 4.027480 3.603277 6.600583 5.032073 1.120684 2.750430 7.523479 8.994622 2.583862 5.162718 5.057155 4.882214 6.144957 5.298078 3.772858 5.094624 4.133881 3.835446 4.622671 3.007898 7.015818 6.922336 6.048379 5.146915 4.296210 6.018772 1.798501 0.000000 6.407190 2.120881 4.748646 4.146187 3.403653 5.379534 4.951243 5.751400 4.100121 4.715090 6.480676 6.091338 1.105097 2.630457 7.060025 8.587062 3.740898 6.076259 4.722936 4.525292 6.733828 5.724635 3.817444 5.191772 3.774509 5.215852 5.616194 4.176094 7.076768 6.901268 6.157551 6.370079 5.457421 7.072419 1.785088 1.800785 0.000000 6.450454 2.125231 4.153674 4.763868 3.397526 5.392040 4.112994 4.687745 5.079520 5.708913 5.431063 5.222212 2.659490 1.105054 6.003764 7.404981 3.706110 6.069396 4.341730 3.281231 5.673332 4.231253 5.293619 6.108559 4.507146 5.928214 6.709955 5.556578 6.266665 5.527503 6.202999 5.886109 4.605077 5.988999 3.648679 3.102217 2.384206 0.000000 6.115452 2.176638 3.636997 4.291657 2.772234 4.813601 4.237910 3.797647 5.125784 4.937105 5.532154 3.849533 2.725002 1.120730 6.506424 7.828796 2.530051 5.194122 4.717556 3.685774 4.892591 3.488640 5.386787 6.135805 4.896064 4.841373 6.021823 4.861485 6.181202 5.473847 6.150917 4.502006 3.025074 4.589021 3.757304 2.575823 3.023254 1.801040 0.000000 5.343797 2.135690 2.817891 4.188943 2.682640 4.302100 2.850923 3.036967 4.822121 5.301372 3.995193 3.783246 3.390301 1.101625 4.829217 6.120881 3.008979 4.898478 3.478153 2.062411 3.973846 2.462707 5.372353 5.703171 4.318735 5.351003 6.264680 5.495043 4.814391 3.910566 5.209903 4.580202 3.406574 4.471384 4.240530 3.764922 3.644464 1.788018 1.794507 0.000000 4.013002 5.403695 4.228084 5.297019 5.265160 4.621379 2.813533 5.052462 4.888227 6.783020 2.182534 6.556463 6.612641 5.893144 1.110018 2.181218 6.269258 5.535598 2.495522 3.225707 4.838225 5.085115 5.845966 4.798273 4.151469 7.289930 7.018795 7.418527 2.527311 3.087957 3.205686 6.860048 7.069640 7.156578 6.588928 7.508457 6.952435 6.248725 6.858512 5.284424 0.000000 5.037809 5.182062 4.275756 5.833671 5.298027 5.212887 2.767791 4.766618 5.681111 7.363265 2.180700 6.298061 6.512094 5.216049 1.109624 2.182507 6.201635 6.081739 2.934913 2.586592 4.695855 4.410744 6.592339 5.897351 4.829352 7.734469 7.832229 7.915881 3.095872 2.539272 4.385317 6.871647 6.682523 6.779317 6.773390 7.357774 6.703453 5.442436 6.173099 4.423167 1.773513 0.000000 5.725015 7.109867 5.399372 7.260261 6.818465 6.150822 4.267088 5.310091 7.391284 8.672418 2.844500 6.754650 8.545812 7.040492 2.197377 1.106442 7.532078 6.711473 4.742067 4.418272 4.737775 5.008652 8.433583 7.387564 6.771931 8.831700 9.023955 9.441885 3.196471 2.587850 5.338578 7.302499 7.428107 6.886273 8.817021 9.239163 8.905790 7.470048 7.791890 6.069528 3.107389 2.545340 0.000000 4.831432 7.269272 5.351771 6.825974 6.785037 5.644434 4.290795 5.557280 6.792507 8.173474 2.837080 6.984334 8.619106 7.554134 2.197759 1.106355 7.578955 6.205020 4.478326 4.818701 4.865222 5.604327 7.856638 6.533636 6.301028 8.432003 8.314284 9.018667 2.632760 3.120357 4.407306 7.277508 7.768395 7.245825 8.671541 9.354823 9.093547 8.077346 8.342402 6.721697 2.551240 3.108613 1.785174 0.000000 6.024915 7.535112 6.131387 7.617435 7.396390 6.688989 4.767955 6.447679 7.380118 9.085253 3.539803 7.965553 8.856978 7.678993 2.205054 1.105637 8.281819 7.419342 4.840405 4.950136 5.971112 6.244526 8.361334 7.253791 6.656791 9.445555 9.327419 9.793029 3.832680 3.795502 5.399393 8.412571 8.587846 8.272515 8.975786 9.702397 9.123528 7.969808 8.585236 6.841874 2.525698 2.533612 1.787324 1.787853 0.000000 C14H29NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,12,9,10,13,14,15,8,11,7,5,6,4,3,2,1/E:(3,4)(5,6)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s7;s8;s2;s2;s11;s15;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6239470 0.3330301 0.3172741 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= 11935 NPrTT= 58393 LenC2= 11216 LenP2D= 36212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.95D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.451625955735 -679.584577718327 -0.132951762592 -679.869896773319 -0.285319054992 -679.870769729807 -0.000872956488 -679.876052384631 -0.005282654824 -679.876124103934 -0.000071719303 -679.876132330643 -0.000008226709 -679.876548853689 -0.000416523047 -679.876549618418 -0.000000764728 -679.876549637275 -0.000000018857 -679.876549820421 -0.000000183146 -679.876549822586 -0.000000002166 -679.876549822994 -0.000000000407 -679.876549822986 0.000000000008 -679.876549823019 -0.000000000033 -679.876549823 15 6.762063853129e+02 -4.127340250489e+03 1.497467337939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340076. IVT= 164200 IEndB= 164200 NGot= 939524096 MDV= 654435641 LenX= 654435641 LenY= 654387676 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= 23871 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290188786. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 1.40D+02 1.32D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 1.23D+01 4.06D-01. 135 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 3.35D-02 1.11D-02. 134 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 6.33D-06 1.54D-04. 50 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 3.23D-10 1.40D-06. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 2.05D-14 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 592 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.468 0.138 152.826 1.366 -1.562 151.443 252.310 3.261 253.272 1.736 0.139 247.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3964S Mon Nov 6 15:49:10 2017 -18.75372 -13.98845 -9.93410 -9.91589 -9.90817 -9.90658 -9.90522 -9.90267 -9.88706 -9.88618 -9.88582 -9.88134 -9.88046 -9.87885 -9.87861 -9.87670 -0.92268 -0.83622 -0.76222 -0.71640 -0.69482 -0.65843 -0.64027 -0.63051 -0.61356 -0.60070 -0.57873 -0.55025 -0.53711 -0.51322 -0.48545 -0.47646 -0.43053 -0.42272 -0.41287 -0.40784 -0.39896 -0.39697 -0.38398 -0.37337 -0.36801 -0.36461 -0.35885 -0.35298 -0.34798 -0.34022 -0.33176 -0.32910 -0.32689 -0.32129 -0.31754 -0.31123 -0.30300 -0.29765 -0.29320 -0.28876 -0.28532 -0.28049 -0.27225 -0.26304 -0.24321 -0.23647 -0.20108 -0.16106 0.03165 0.06482 0.07970 0.08198 0.09206 0.09332 0.09947 0.10447 0.10981 0.11194 0.11602 0.12031 0.12647 0.13142 0.13495 0.14006 0.14419 0.14933 0.15179 0.15691 0.15809 0.16568 0.17043 0.17379 0.17560 0.17950 0.18430 0.18684 0.18748 0.19484 0.19707 0.19755 0.20549 0.21333 0.21488 0.22147 0.22473 0.23125 0.24048 0.24537 0.24957 0.25666 0.26354 0.26831 0.27430 0.27848 0.29497 0.29839 0.29953 0.30980 0.31512 0.32108 0.33098 0.33458 0.34279 0.35075 0.35596 0.36515 0.37172 0.37602 0.37793 0.38951 0.39831 0.40686 0.42506 0.42801 0.42948 0.43355 0.44027 0.45148 0.47844 0.47926 0.48868 0.50445 0.51814 0.52825 0.53112 0.55299 0.56072 0.57997 0.59789 0.60626 0.63016 0.66060 0.67407 0.69928 0.71527 0.74029 0.77586 0.82431 0.84374 0.85463 0.86872 0.88284 0.90100 0.91628 0.92499 0.93996 0.95579 0.97115 0.99434 1.00295 1.01484 1.03341 1.03873 1.05563 1.06354 1.06955 1.08003 1.08205 1.09515 1.10465 1.11573 1.12383 1.13241 1.13649 1.15225 1.15964 1.17272 1.17711 1.18050 1.19516 1.20617 1.22400 1.25651 1.26452 1.27512 1.28735 1.28943 1.29883 1.35086 1.36218 1.38403 1.40489 1.52320 1.52438 1.64214 1.79669 22.47271 22.53181 22.56226 22.57958 22.61105 22.62568 22.63091 22.65099 22.66024 22.68253 22.68901 22.69490 22.73450 22.78593 31.56607 41.54904 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 O 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 -0.437738 -0.117106 0.435292 0.376798 -0.238420 -0.319324 -0.512931 -0.480574 -0.813453 -0.791412 -0.383073 -0.733450 -0.634446 -0.630171 -0.358438 -0.700051 0.213406 0.232931 0.190529 0.222130 0.225263 0.197945 0.213782 0.225349 0.246542 0.211302 0.224359 0.217242 0.224622 0.202176 0.344263 0.210412 0.214535 0.219417 0.241252 0.184953 0.217574 0.222017 0.185535 0.229512 0.189281 0.194026 0.209927 0.213219 0.215001 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 O N C C C C C C C C C C C C C C -0.093476 -0.117106 0.435292 0.376798 -0.025013 -0.086393 -0.100273 -0.057367 -0.127780 -0.138509 0.043725 -0.089087 0.009333 0.006892 0.024869 -0.061904 0.00000 -3.95597376e-01 -7.28157046e-01 -2.05549766e-01 1.76467860e+02 1.37666977e-01 1.52826147e+02 1.36621097e+00 -1.56219579e+00 1.51443483e+02 -13.6050 -8.1052 -0.0006 -0.0003 -0.0002 12.9333 43.7956 66.9394 71.1175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7713 66.8398 71.0983 72.3224 100.3565 108.7847 137.8980 150.3702 159.7865 182.8031 185.0502 204.8159 225.1367 226.9946 234.0716 244.8105 252.7395 259.7866 275.9460 284.5276 290.9875 301.9694 326.2854 340.1939 368.4579 380.1836 400.1636 422.4103 462.2703 516.9093 557.1550 591.3093 630.5976 731.0612 749.8078 760.8553 776.9458 786.1406 824.7442 879.0696 885.2971 894.1113 931.5145 943.6189 956.4491 972.9533 996.3595 1011.6703 1025.8148 1026.5820 1040.6756 1065.2944 1071.0676 1082.1959 1087.7304 1090.1402 1097.4937 1131.5480 1139.1265 1166.9640 1167.6636 1178.6757 1193.3339 1214.5254 1223.2962 1246.7342 1252.2268 1263.3728 1268.4066 1278.1349 1291.1931 1296.5777 1304.6498 1324.4170 1336.5751 1348.9594 1352.6893 1376.1823 1384.5291 1388.5068 1391.3346 1397.0582 1415.0257 1439.4649 1457.1964 1459.3906 1464.5672 1465.5796 1468.5489 1469.7309 1473.7034 1474.9400 1476.1352 1479.9555 1481.1055 1484.0620 1486.4770 1487.1834 1493.8779 1499.6918 2844.0459 2846.6014 2862.2690 2956.2508 2957.3582 2962.6983 2971.8386 2974.7035 2975.1422 2977.0960 2984.3613 3000.1399 3011.8749 3021.1039 3025.7117 3031.0652 3043.7533 3048.8376 3055.9454 3059.6027 3061.4091 3065.0463 3068.9523 3070.9050 3072.7320 3090.1836 3095.1168 3106.3587 3563.8835 3.3240 3.1918 2.3899 1.7842 2.5713 2.6272 2.4651 1.8898 2.1123 1.5204 1.9177 1.7890 1.2931 1.3469 1.0697 1.6739 1.5262 1.6216 2.7235 2.2456 2.4785 2.5486 2.9309 2.6679 2.6155 1.2084 2.5444 2.3226 2.7796 2.9795 3.0218 2.7002 3.0300 1.1039 1.5478 2.8221 1.3659 3.5491 2.2950 3.1199 1.8957 1.8456 1.5964 1.4600 1.5682 1.7149 1.4184 2.9661 2.4781 1.7681 2.0650 1.9137 2.2884 2.4501 1.8860 1.2833 2.0352 1.8097 1.9125 2.0293 2.4377 2.1947 1.8642 1.7486 1.6107 1.9116 2.7162 1.6404 1.4735 1.6468 1.1013 1.3710 1.4595 1.3890 1.4625 1.3121 1.5183 1.2233 1.2152 1.2143 1.2044 1.2062 1.1396 1.1785 1.0652 1.0662 1.0566 1.0588 1.0574 1.0571 1.0568 1.0532 1.0436 1.0487 1.0618 1.0525 1.0535 1.0585 1.0873 1.0537 1.0584 1.0738 1.0635 1.0618 1.0592 1.0352 1.0378 1.0548 1.0370 1.0415 1.0599 1.0988 1.0973 1.0975 1.0732 1.0740 1.0882 1.1020 1.0978 1.0975 1.0986 1.0982 1.1005 1.0995 1.0995 1.0981 1.0983 1.0970 1.0650 0.0038 0.0084 0.0071 0.0055 0.0153 0.0183 0.0276 0.0252 0.0318 0.0299 0.0387 0.0442 0.0386 0.0409 0.0345 0.0591 0.0574 0.0645 0.1222 0.1071 0.1236 0.1369 0.1838 0.1819 0.2092 0.1029 0.2401 0.2442 0.3500 0.4691 0.5527 0.5563 0.7099 0.3476 0.5127 0.9626 0.4858 1.2923 0.9198 1.4205 0.8754 0.8693 0.8161 0.7660 0.8452 0.9565 0.8296 1.7886 1.5364 1.0978 1.3177 1.2796 1.5467 1.6907 1.3148 0.8985 1.4443 1.3652 1.4621 1.6282 1.9583 1.7965 1.5641 1.5197 1.4202 1.7507 2.5095 1.5427 1.3967 1.5850 1.0817 1.3579 1.4637 1.4355 1.5393 1.4067 1.6368 1.3650 1.3724 1.3794 1.3737 1.3870 1.3444 1.4387 1.3327 1.3379 1.3353 1.3400 1.3436 1.3453 1.3523 1.3500 1.3398 1.3533 1.3723 1.3658 1.3715 1.3793 1.4296 1.3963 5.0440 5.1264 5.1334 5.4674 5.4580 5.3537 5.4001 5.4995 5.4083 5.4388 5.5616 5.8269 5.8645 5.9021 5.7889 5.8135 5.9398 6.0351 6.0406 6.0534 6.0664 6.0785 6.1070 6.1089 6.1164 6.1784 6.1993 6.2370 7.9697 0.1712 0.4926 0.0992 0.0712 0.6279 0.1832 0.0750 0.7426 1.0764 0.4764 1.1554 0.7088 0.0457 0.4074 0.3944 0.3829 0.5223 1.0137 0.3227 3.6508 3.9463 0.7244 1.8201 3.8316 6.8432 117.3390 23.9720 25.3237 9.6561 5.4942 0.5036 5.8704 1.7793 4.8098 2.7175 3.0604 1.0935 9.5641 3.4317 6.7050 10.7367 2.6461 14.6132 3.7759 12.3197 6.6955 23.9574 67.8748 50.1557 33.9535 4.6769 3.5016 2.4847 11.8856 6.3931 4.3949 5.0871 15.9096 1.1055 5.5780 2.0298 2.4923 8.7186 9.3519 4.9606 0.9469 4.5403 10.7098 1.4770 2.4769 0.4475 1.3040 2.8426 2.9606 1.7328 23.7710 0.5587 20.8954 9.6495 13.1477 17.9986 10.8576 3.0298 9.7303 2.1416 4.1076 12.5601 8.3504 3.0637 1.3271 0.4485 20.0969 11.6147 9.3593 4.0486 7.4955 30.2866 5.3872 11.0438 17.9355 56.7295 35.7018 220.0073 41.8847 22.3998 33.3667 30.5800 18.8343 35.9061 12.5223 71.8016 9.0341 16.4822 1.3378 32.5909 52.3079 19.9180 30.4127 29.1027 45.2740 42.1328 36.8130 95.9267 51.4994 61.0132 20.3680 34.5501 25.5844 4.7500 8 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 0.10 -0.09 -0.03 -0.06 -0.01 0.01 -0.01 -0.07 0.01 0.06 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