Gaussian 09 GINC-KIMIK2074 CBGUSER 000250493 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:9,16,7,8,14,15,5,6,12,13,18,4,11,10,17,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.2,15.3,16.1,17.1/rA:41OO1N1CCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1;s11;s11;s12;s13;s14s15;s1s2s10;s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12656.inp" -scrdir="/scratch/" chk=000250493.chk nprocshared=4 mem=3GB #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 000250493 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 11 17 17 18 5 6 10 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 17 18 30 12 13 31 14 32 33 15 34 35 16 36 37 16 38 39 40 41 1.4837 1.3661 1.2055 1.1549 1.5406 1.5386 1.5592 1.1195 1.5355 1.108 1.1052 1.5337 1.1097 1.1076 1.5351 1.1069 1.1065 1.5352 1.1067 1.1067 1.1057 1.1075 1.528 1.4558 1.1331 1.5297 1.5296 1.1107 1.5337 1.1087 1.1062 1.5337 1.1075 1.1075 1.5352 1.1067 1.1076 1.5352 1.1078 1.1065 1.1062 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 10 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 17 17 18 1 1 1 12 12 13 11 11 11 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 16 16 38 14 14 14 15 15 40 1 1 2 1 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 17 17 17 17 6 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 17 18 30 18 30 30 12 13 31 13 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 2 10 10 118.562 110.6064 110.0189 108.4781 112.0018 108.6015 106.9958 110.3876 110.0958 110.639 109.5823 109.8501 106.1986 110.4602 110.2744 110.4214 110.3411 109.7031 105.5332 111.3955 109.9294 109.6496 109.8129 109.884 106.0275 111.2377 109.6146 110.0343 109.9241 109.9656 105.927 111.3361 109.9558 109.7075 109.9966 109.6487 106.0579 110.046 112.6561 108.0889 109.7934 107.9916 108.1235 102.5661 107.4457 107.6504 113.4963 112.7812 112.1324 109.9486 109.6421 110.2442 110.5018 110.7923 105.6315 110.032 109.9906 109.7925 110.5028 110.369 106.0837 111.4194 109.5917 109.8861 109.9769 109.8769 105.9427 111.3965 109.8196 109.6639 109.909 109.9926 105.912 111.4053 109.8744 109.7403 109.8847 109.7461 106.0484 123.1616 107.4056 129.4283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 3 3 18 18 10 10 20 20 -1 -2 179.1966 estimate D2E/DX2|estimate D2E/DX2 180.9299 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 17 17 17 11 11 6 6 6 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 18 18 30 30 1 1 1 13 13 13 31 31 31 1 1 1 12 12 12 31 31 31 11 11 11 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 12 13 31 2 10 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 17 18 30 17 18 30 17 18 30 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 1 2 1 2 1 2 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 16 38 39 16 38 39 16 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 41 155.2518 -84.8659 36.0925 0.5591 179.8486 57.4804 -63.6315 179.2889 -178.2578 60.6303 -56.4494 -61.5294 177.3587 60.279 -57.7586 -179.99 63.7678 179.1221 56.8907 -59.3516 61.1765 -61.0549 -177.2971 168.7227 -68.3951 51.0076 -67.8267 55.0555 174.4582 51.0714 173.9536 -66.6437 -56.0332 65.9241 -177.8885 65.3839 -172.6589 -56.4715 -178.3065 -56.3493 59.8381 56.4575 178.2351 -65.6592 178.6497 -59.5727 56.5331 -65.493 56.2846 172.3904 54.9187 177.087 -66.64 -67.106 55.0623 171.3353 176.6381 -61.1936 55.0794 -55.0645 -177.2092 66.5284 -176.6619 61.1934 -55.069 67.092 -55.0527 -171.3151 -119.2031 60.0268 116.2484 -64.5217 -1.4277 177.8022 170.9469 49.2682 -66.6167 55.3628 -66.3159 177.7992 -73.5507 164.7706 48.8857 -167.9946 70.0442 -46.3298 -55.3327 -177.2939 66.3321 73.9111 -48.0501 -164.4241 -54.6704 -176.6193 67.3542 66.4942 -55.4547 -171.4812 -176.782 61.2691 -54.7574 54.5532 -67.4509 176.5561 176.2098 54.2057 -61.7873 -66.7676 171.2283 55.2353 55.9023 177.9192 -65.8474 177.628 -60.355 55.8784 -66.1276 55.8893 172.1227 -55.8124 -177.8234 65.9339 66.1401 -55.8709 -172.1137 -177.6249 60.3641 -55.8787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 59787 LenC2= 10482 LenP2D= 33505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.43D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00268 0.00409 0.00440 0.00484 0.00489 0.00521 0.00572 0.00589 0.01557 0.01775 0.01821 0.01915 0.02034 0.03424 0.03616 0.03696 0.03878 0.03959 0.03969 0.04062 0.04160 0.04474 0.04594 0.04652 0.04764 0.04782 0.04801 0.04818 0.04910 0.05067 0.05333 0.05477 0.05508 0.05527 0.05565 0.05924 0.05950 0.06050 0.06372 0.06905 0.07420 0.07527 0.07676 0.07838 0.07959 0.08028 0.08049 0.08074 0.08096 0.08113 0.08125 0.08174 0.08232 0.08370 0.08562 0.08744 0.09340 0.11886 0.11932 0.12018 0.12099 0.13740 0.14145 0.15737 0.16206 0.17624 0.17832 0.18336 0.20768 0.20918 0.21738 0.23259 0.24104 0.26263 0.27131 0.27285 0.27613 0.27713 0.27839 0.28095 0.28591 0.28776 0.28880 0.29117 0.29337 0.29772 0.30211 0.30953 0.31470 0.31892 0.32519 0.32728 0.32791 0.32802 0.32855 0.32864 0.32868 0.32879 0.32891 0.32909 0.32941 0.32947 0.32958 0.32975 0.32981 0.33004 0.33022 0.33044 0.33097 0.33229 0.33608 0.36535 0.37090 0.49265 0.90413 1.22397 RFO step: Lambda=-8.11224740D-08. 1 2 3 0.00207886 0.00000199 0.00000000 0.00000114 0.00000010 0.00000010 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 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 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 2.85232 2.63069 2.35963 2.25280 2.92708 2.92602 2.98406 2.09768 2.92520 2.09552 2.09487 2.92647 2.09170 2.09557 2.92334 2.09764 2.09173 2.92218 2.09155 2.09793 2.09194 2.09634 2.90654 2.78617 2.09327 2.89812 2.90660 2.09324 2.92964 2.09342 2.08923 2.92981 2.08807 2.09428 2.92558 2.09043 2.09649 2.92535 2.09630 2.09039 2.09140 2.09660 2.04095 1.93905 1.92499 1.89093 1.96629 1.89891 1.83943 1.94222 1.90620 1.91949 1.90554 1.92124 1.86752 1.93959 1.92869 1.90272 1.92301 1.90755 1.86039 1.94203 1.90933 1.91463 1.90581 1.92634 1.86397 1.94512 1.91202 1.90996 1.92564 1.90648 1.86273 1.93747 1.92298 1.90664 1.92330 1.90607 1.86585 1.93846 1.95455 1.86663 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0.00005 0.00002 -0.00016 -0.00013 -0.00021 -0.00040 -0.00037 -0.00045 -0.00010 -0.00007 -0.00015 -0.00125 -0.00126 -0.00112 -0.00112 -0.00113 -0.00099 -0.00125 -0.00125 -0.00112 0.00002 -0.00005 -0.00006 0.00002 -0.00006 -0.00007 0.00004 -0.00004 -0.00005 0.00004 0.00007 0.00006 0.00000 0.00003 0.00002 0.00002 0.00005 0.00004 -0.00009 -0.00006 -0.00011 -0.00003 0.00000 -0.00005 -0.00002 0.00001 -0.00004 0.00008 0.00006 0.00009 0.00009 0.00007 0.00010 0.00009 0.00006 0.00009 0.00076 0.00077 0.00068 0.00070 0.00052 0.00054 -0.00004 0.00004 0.00002 -0.00007 0.00001 -0.00001 -0.00009 -0.00001 -0.00003 0.00014 0.00005 0.00014 0.00016 0.00006 0.00016 0.00011 0.00002 0.00011 0.00000 0.00006 0.00004 -0.00006 0.00000 -0.00002 -0.00009 -0.00003 -0.00005 -0.00017 -0.00020 -0.00021 -0.00015 -0.00017 -0.00019 -0.00020 -0.00022 -0.00024 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00006 -0.00004 -0.00007 0.00009 0.00009 0.00012 0.00016 0.00015 0.00019 0.00010 0.00010 0.00013 2.85239 2.63072 2.35962 2.25279 2.92710 2.92597 2.98403 2.09769 2.92519 2.09552 2.09484 2.92641 2.09173 2.09558 2.92334 2.09763 2.09173 2.92221 2.09154 2.09792 2.09194 2.09634 2.90647 2.78616 2.09333 2.89814 2.90665 2.09323 2.92963 2.09338 2.08924 2.92981 2.08807 2.09428 2.92555 2.09041 2.09647 2.92536 2.09628 2.09040 2.09139 2.09660 2.04122 1.93904 1.92518 1.89096 1.96628 1.89894 1.83917 1.94215 1.90622 1.91952 1.90556 1.92123 1.86753 1.93957 1.92866 1.90279 1.92301 1.90749 1.86044 1.94207 1.90930 1.91464 1.90575 1.92638 1.86397 1.94511 1.91199 1.90998 1.92569 1.90646 1.86273 1.93749 1.92299 1.90663 1.92331 1.90608 1.86581 1.93815 1.95475 1.86653 1.94101 1.86992 1.88919 1.85392 1.91806 1.86944 1.96345 1.94107 1.91466 1.92023 1.90057 1.91772 1.91618 1.93410 1.87424 1.91612 1.91917 1.89803 1.92997 1.91420 1.88582 1.94370 1.91103 1.90981 1.92792 1.90689 1.86266 1.94267 1.90818 1.91177 1.90927 1.92849 1.86161 1.94153 1.92116 1.90627 1.92163 1.90594 1.86563 2.17570 1.89471 2.21258 3.11140 3.15787 2.70490 -1.44994 0.62900 -0.01267 3.10882 0.96744 -1.13754 3.10109 -3.12245 1.05575 -0.98880 -1.11760 3.06060 1.01605 -0.96519 -3.10568 1.13830 -3.13538 1.00731 -1.03189 1.11508 -1.02541 -3.06461 2.98328 -1.11822 0.94871 -1.12211 1.05958 3.12651 0.94595 3.12764 -1.08861 -0.97022 1.13698 -3.10697 1.13515 -3.04083 -1.00160 -3.10288 -0.99567 1.04356 0.96935 3.10545 -1.14115 3.11311 -1.03399 1.00261 -1.13136 1.00473 3.04132 0.96833 3.10385 -1.13462 -1.14096 0.99457 3.03928 3.09829 -1.04937 0.99534 -0.96926 -3.10459 1.13401 -3.09745 1.05040 -0.99418 1.14329 -0.99204 -3.03662 -1.37062 1.75032 2.72317 -0.43907 0.66186 -2.50038 3.09683 0.99599 -1.05233 0.99766 -1.10319 3.13168 -1.15813 3.02421 0.97590 -3.06232 1.09372 -0.96795 -1.00057 -3.12771 1.09380 1.16986 -0.95728 -3.01895 -0.96464 -3.10195 1.14538 1.12675 -1.01055 -3.04641 -3.08894 1.05694 -0.97892 0.97109 -1.14015 3.10894 3.09177 0.98053 -1.05356 -1.11341 3.05853 1.02444 0.95986 3.09473 -1.14523 3.08741 -1.06090 0.98232 -1.15186 0.98301 3.02623 -0.96454 -3.09914 1.14075 1.14607 -0.98853 -3.03183 -3.09272 1.05587 -0.98743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.008401 0.002079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779174e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 11 17 17 18 5 6 10 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 17 18 30 12 13 31 14 32 33 15 34 35 16 36 37 16 38 39 40 41 1.5094 1.3921 1.2487 1.1921 1.5489 1.5484 1.5791 1.11 1.5479 1.1089 1.1086 1.5486 1.1069 1.1089 1.547 1.11 1.1069 1.5464 1.1068 1.1102 1.107 1.1093 1.5381 1.4744 1.1077 1.5336 1.5381 1.1077 1.5503 1.1078 1.1056 1.5504 1.105 1.1082 1.5482 1.1062 1.1094 1.548 1.1093 1.1062 1.1067 1.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 5 6 6 10 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 17 17 18 1 1 1 12 12 13 11 11 11 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 16 16 38 14 14 14 15 15 40 1 1 2 1 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 17 17 17 17 6 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 17 18 30 18 30 30 12 13 31 13 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 2 10 10 116.9377 111.0992 110.2939 108.342 112.6602 108.7997 105.3913 111.2808 109.2173 109.9787 109.1797 110.0787 107.0012 111.1305 110.5055 109.0179 110.1802 109.2944 106.5925 111.27 109.3968 109.7001 109.195 110.371 106.7979 111.4471 109.5508 109.4327 110.3311 109.2334 106.7265 111.0089 110.1788 109.2424 110.197 109.2098 106.9052 111.0657 111.9874 106.9497 111.2084 107.1342 108.2386 106.2229 109.8955 107.1113 112.4959 111.2194 109.6996 110.0195 108.8965 109.8742 109.7926 110.8151 107.3855 109.7825 109.9631 108.7486 110.5754 109.6778 108.0531 111.366 109.4918 109.4216 110.4653 109.2564 106.7234 111.3049 109.3277 109.5361 109.3948 110.4973 106.6628 111.2389 110.0756 109.2204 110.101 109.2039 106.8936 124.6515 108.5779 126.7593 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0 A83 3 18 10 20 -1 178.2624 -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 17 17 17 11 11 6 6 6 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 18 18 30 30 1 1 1 13 13 13 31 31 31 1 1 1 12 12 12 31 31 31 11 11 11 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 12 13 31 2 10 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 17 18 30 17 18 30 17 18 30 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 1 2 1 2 1 2 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 16 38 39 16 38 39 16 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 155.1313 -82.9255 36.1855 -0.7121 178.1352 55.4243 -65.1828 177.6751 -178.9165 60.4765 -56.6656 -64.0365 175.3564 58.2143 -55.2921 -177.9349 65.2322 -179.6213 57.7359 -59.097 63.895 -58.7478 -175.5808 171.0009 -63.9973 54.4214 -64.2281 60.7738 179.1924 54.2705 179.2724 -62.309 -55.5907 65.1472 -178.0127 65.0384 -174.2236 -57.3835 -177.7838 -57.0458 59.7943 55.5375 177.9247 -65.3864 178.368 -59.2448 57.4441 -64.8233 57.5639 174.2529 55.4864 177.8411 -65.0024 -65.37 56.9846 174.1411 177.5203 -60.1251 57.0314 -55.5393 -177.8833 64.9689 -177.4762 60.1797 -56.9681 65.501 -56.843 -173.9908 -78.5744 100.242 155.9868 -25.1968 37.8918 -143.2918 177.4375 57.0634 -60.2953 57.1657 -63.2084 179.4328 -66.351 173.2749 55.9162 -175.4664 62.6628 -55.4674 -57.3377 -179.2085 62.6613 67.0216 -54.8492 -172.9795 -55.2697 -177.7318 65.6232 64.5618 -57.9003 -174.5453 -176.9782 60.5597 -56.0853 55.6495 -65.3148 178.1417 177.154 56.1897 -60.3538 -63.7821 175.2536 58.7101 54.9964 177.3141 -65.6163 176.8961 -60.7862 56.2835 -65.9932 56.3245 173.3941 -55.2694 -177.5724 65.353 65.6556 -56.6474 -173.722 -177.2058 60.4912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:9,16,7,8,14,15,5,6,12,13,18,4,11,10,17,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.2,15.3,16.1,17.1/rA:41OO1N1CCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1;s11;s11;s12;s13;s14s15;s1s2s10;s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262975 0.000000 4.308950 3.892096 0.000000 3.437162 3.106086 3.517503 0.000000 4.589615 4.589206 3.848932 1.540584 0.000000 4.326048 3.097098 3.716352 1.538556 2.531595 0.000000 5.799183 5.568069 5.182776 2.525716 1.535476 2.960667 0.000000 5.589529 4.415588 5.086011 2.523690 2.963331 1.533685 2.535364 0.000000 6.365464 5.563755 5.346801 2.958073 2.536517 2.532722 1.535084 1.535166 0.000000 2.334464 2.475434 2.610534 1.559205 2.539514 2.568212 3.903994 3.921481 4.413495 0.000000 1.483718 2.750653 5.515459 4.728601 5.989866 5.406346 7.095934 6.606442 7.560099 3.746704 0.000000 2.351367 4.134399 6.163922 5.765434 6.816436 6.652679 8.028772 7.886411 8.685521 4.610277 1.529683 0.000000 2.429362 3.274528 6.559051 4.951402 6.249603 5.568734 7.088999 6.491585 7.520313 4.411887 1.529576 2.558362 0.000000 3.734085 5.196847 7.596801 7.115580 8.237047 7.904061 9.368733 9.072949 9.975406 6.053228 2.508585 1.533694 2.972813 0.000000 3.783949 4.549929 7.918825 6.479712 7.778677 7.024849 8.584140 7.902009 8.988381 5.905338 2.509754 2.974179 1.533668 2.536584 0.000000 4.199161 5.501755 8.396513 7.275136 8.436941 8.029521 9.373745 9.003828 9.958788 6.493587 2.928839 2.535526 2.535161 1.535231 1.535232 0.000000 1.366079 1.205510 3.451682 2.529656 3.878780 3.101925 5.044661 4.471706 5.356537 1.527990 2.450659 3.608558 3.160977 4.905705 4.590179 5.302919 0.000000 3.325329 3.067757 1.154890 2.509809 3.078406 2.985763 4.482107 4.419079 4.785193 1.455787 4.630053 5.373102 5.554901 6.829920 6.973306 7.497762 2.441431 0.000000 3.295986 3.221830 4.521125 1.119544 2.172572 2.172422 2.765581 2.762980 3.320620 2.169097 4.429785 5.498787 4.333196 6.738564 5.835089 6.682807 2.661667 3.435221 0.000000 5.051993 4.909119 3.226301 2.184989 1.108036 2.809075 2.173911 3.378397 2.824007 2.785860 6.491662 7.268853 6.953606 8.742337 8.484528 9.101209 4.242538 2.757666 3.098145 0.000000 4.501072 5.025126 4.241802 2.189776 1.105185 3.497319 2.175220 3.969421 3.492618 2.758969 5.924056 6.535711 6.205203 7.968891 7.702416 8.186063 4.108809 3.432802 2.515813 1.769863 0.000000 4.018096 2.343573 4.022731 2.186768 3.499001 1.109738 3.974456 2.183337 3.497924 2.795657 4.855696 6.229140 4.962169 7.357395 6.331171 7.441945 2.739585 3.278558 2.517883 3.817877 4.349317 0.000000 4.805780 3.488290 3.063912 2.187045 2.814403 1.107611 3.378436 2.173576 2.822125 2.816616 5.935875 7.110773 6.323493 8.417469 7.770363 8.709983 3.516867 2.653522 3.100285 2.638104 3.823691 1.765404 0.000000 5.771839 5.706581 5.940409 2.818185 2.177548 3.401579 1.106939 2.840032 2.175710 4.231299 6.962479 7.890548 6.739303 9.140771 8.176350 8.980344 5.174818 5.095664 2.596300 3.089517 2.489964 4.242977 4.082932 0.000000 6.662941 6.573742 5.695680 3.486111 2.173601 3.957925 1.106461 3.492664 2.176264 4.707193 8.013430 8.839852 8.058974 10.216530 9.554722 10.262260 5.975622 5.127153 3.780567 2.483419 2.507826 5.015008 4.192627 1.768020 0.000000 6.349563 4.854679 5.545140 3.483802 3.961716 2.171744 3.493185 1.106681 2.177014 4.732103 7.263632 8.618102 7.147735 9.749836 8.490320 9.679901 5.137926 5.033179 3.777322 4.194066 5.011552 2.513794 2.481815 3.847965 4.329170 0.000000 5.545997 4.505633 5.849772 2.815878 3.403475 2.177164 2.842079 1.106736 2.177586 4.247587 6.427804 7.734831 6.063371 8.815956 7.406734 8.566582 4.578363 5.035783 2.593087 4.082578 4.235665 2.500816 3.089468 2.700405 3.849921 1.766864 0.000000 7.301814 6.480243 6.443865 3.952831 3.493696 3.490794 2.176636 2.177230 1.105731 5.458131 8.438002 9.589424 8.253305 10.828858 9.676292 10.699291 6.328820 5.888696 4.123104 3.832896 4.328872 4.336710 3.830987 2.481619 2.521754 2.523159 2.484548 0.000000 6.795945 5.892673 5.006402 3.403076 2.836080 2.830304 2.174759 2.174075 1.107475 4.648539 8.047662 9.141571 8.184319 10.489276 9.674074 10.609266 5.704774 4.677457 4.040597 2.673833 3.836144 3.836520 2.669455 3.087690 2.479577 2.479400 3.088397 1.768218 0.000000 2.297934 3.320043 3.145926 2.193658 2.690579 3.527166 4.126044 4.713608 4.971942 1.133095 3.777398 4.308266 4.475489 5.807102 5.931421 6.287200 2.165229 2.104627 2.530198 3.016962 2.431754 3.846283 3.813493 4.344901 4.780107 5.631961 4.939749 5.974594 5.255204 0.000000 2.105796 2.449157 5.390923 5.051225 6.410745 5.452441 7.527220 6.725325 7.800597 4.022259 1.110684 2.211174 2.203025 2.907979 2.903547 3.472589 2.574157 4.647898 4.906078 6.794889 6.498907 4.753990 5.860675 7.498048 8.481288 7.239859 6.635589 8.702545 8.198871 4.296483 0.000000 2.483038 4.607081 6.315058 5.629650 6.499225 6.722060 7.685850 7.871792 8.514757 4.562189 2.170092 1.108695 2.862234 2.184606 3.417153 2.846170 3.847867 5.454754 5.286401 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85925 0.94855 0.90364 0.99423 1.23487 1.20732 0.15629 0.45084 0.38048 1.13244 0.85920 0.97420 0.82946 1.30563 1.03330 1.07631 0.42124 0.35066 0.20270 1.16035 0.82965 0.94732 0.72555 0.88180 1.02938 0.83671 0.19759 0.16321 0.20315 1.17435 0.81407 0.72328 0.59239 0.86661 0.86230 0.87807 0.04250 0.10129 -0.01560 1.17427 0.81417 0.72165 0.63972 0.88000 0.90176 0.88742 0.11977 0.15164 0.15551 1.17424 0.81418 0.71821 0.65551 0.91145 0.89260 0.87425 0.17147 0.13561 0.12285 1.17428 0.81423 0.72258 0.62369 0.89745 0.88439 0.88170 0.15433 0.15730 0.10438 1.17428 0.81424 0.72214 0.62357 0.87940 0.89046 0.89498 0.10638 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0.22972 0.51159 0.23742 0.51060 0.27536 0.51359 0.26617 0.51292 0.25120 0.51104 0.27926 0.51498 0.27605 0.51387 0.28528 0.51350 0.28221 0.51468 0.27701 0.51530 0.27619 0.51377 0.29321 -2.8076 4.3559 0.3741 5.1958 -99.6753 -118.8072 -111.5207 9.5454 -2.8860 2.0981 10.3258 -8.8062 -1.5196 9.5454 -2.8860 2.0981 -17.3430 -21.0395 -9.7844 -23.5765 1.8055 -12.5878 4.4365 -10.2986 -16.9066 12.1108 -6940.1387 -1235.9832 -835.2751 -149.5082 170.8111 -121.4323 193.5661 182.8768 162.4187 -1431.5900 -1314.0989 -347.1279 81.2953 29.2081 -57.1321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:9,16,7,8,14,15,5,6,12,13,18,4,11,10,17,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.2,15.3,16.1,17.1/rA:41OO1N1CCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1;s11;s11;s12;s13;s14s15;s1s2s10;s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339616 0.000000 4.764583 3.666135 0.000000 3.104928 3.440285 3.562459 0.000000 4.385001 4.834931 3.819623 1.548944 0.000000 3.923648 3.491612 3.842496 1.548383 2.554106 0.000000 5.450421 5.967356 5.167374 2.556521 1.547948 2.986871 0.000000 5.087121 4.943643 5.183185 2.554319 2.982606 1.548623 2.549416 0.000000 5.956476 5.998769 5.364762 2.990924 2.554720 2.557469 1.546962 1.546351 0.000000 2.380746 2.494703 2.666126 1.579095 2.566990 2.602885 3.951358 3.973799 4.461571 0.000000 1.509383 2.804033 5.962022 4.455781 5.824441 4.991473 6.772302 6.072230 7.137839 3.800218 0.000000 2.433851 4.215948 7.019007 5.422977 6.600111 6.213995 7.528340 7.193127 8.118108 4.765415 1.533621 0.000000 2.494819 3.324168 6.692335 4.687708 6.146850 4.849856 6.803128 5.660903 6.917989 4.487904 1.538108 2.553990 0.000000 3.823668 5.210589 8.340218 6.807674 8.061058 7.422201 8.913799 8.342013 9.393030 6.188819 2.526520 1.550301 2.989001 0.000000 3.861255 4.514988 8.064002 6.237198 7.694313 6.322968 8.311189 7.063380 8.377858 5.975953 2.526590 2.987532 1.550387 2.555294 0.000000 4.324161 5.518133 8.898673 6.987808 8.326702 7.351232 8.968214 8.072765 9.256047 6.656195 2.958717 2.559109 2.558146 1.548152 1.548028 0.000000 1.392103 1.248662 3.543481 2.570059 3.926082 3.124566 5.119819 4.535075 5.420985 1.538076 2.473859 3.690790 3.206858 4.956627 4.604749 5.376347 0.000000 3.642685 2.889083 1.192129 2.531932 3.059111 3.072974 4.486130 4.494519 4.813077 1.474376 4.922984 5.960509 5.646135 7.325466 7.069303 7.851927 2.486000 0.000000 2.720840 3.702007 4.554003 1.110047 2.171079 2.176575 2.812817 2.815694 3.381106 2.157823 3.968125 4.779311 4.077935 6.135399 5.606707 6.233057 2.701775 3.438705 0.000000 4.979668 5.001116 3.149926 2.181652 1.108901 2.832128 2.180291 3.393976 2.831725 2.796635 6.432547 7.299398 6.834989 8.766010 8.382498 9.094830 4.258855 2.707635 3.086794 0.000000 4.372435 5.221098 4.187242 2.191231 1.108558 3.515043 2.191638 3.987405 3.515755 2.776814 5.850062 6.389796 6.364194 7.904523 7.884239 8.322665 4.155271 3.392171 2.494797 1.782534 0.000000 3.557049 2.864791 4.221121 2.196226 3.517988 1.106881 3.993340 2.192279 3.517059 2.838972 4.352296 5.701889 4.031462 6.763662 5.428361 6.581033 2.769335 3.414465 2.512048 3.842151 4.361164 0.000000 4.559085 3.654275 3.175342 2.178589 2.829447 1.108927 3.397034 2.182391 2.835120 2.827404 5.655018 6.935595 5.644576 8.155925 7.088629 8.171916 3.498138 2.720080 3.088947 2.655987 3.838948 1.776495 0.000000 5.309787 6.191748 5.938052 2.837863 2.183940 3.400895 1.110023 2.829158 2.180458 4.273809 6.533360 7.146101 6.467700 8.480154 7.918555 8.460517 5.255424 5.103354 2.640522 3.094799 2.504262 4.230590 4.079998 0.000000 6.378348 6.913573 5.641182 3.513136 2.185530 3.990523 1.106896 3.512427 2.193269 4.747966 7.750798 8.427854 7.861491 9.851641 9.372679 9.971469 6.043370 5.109031 3.819334 2.495861 2.525059 5.039839 4.221979 1.779758 0.000000 5.842811 5.357170 5.665236 3.510121 3.985663 2.184127 3.512129 1.106801 2.192148 4.779535 6.686070 7.911693 6.121058 8.954962 7.419866 8.564416 5.183491 5.121056 3.822944 4.217878 5.034164 2.520492 2.497082 3.839923 4.358245 0.000000 4.921707 5.168467 5.953902 2.837926 3.399398 2.185112 2.830773 1.110178 2.180535 4.297438 5.773463 6.778450 5.196917 7.852021 6.536380 7.462975 4.664023 5.112762 2.646016 4.079357 4.225100 2.508787 3.096853 2.658013 3.841334 1.778983 0.000000 6.843366 6.981877 6.458617 3.995169 3.515388 3.517662 2.190894 2.190589 1.107008 5.514757 7.953313 8.884699 7.594899 10.106221 8.994179 9.855961 6.409880 5.919396 4.205059 3.840403 4.357450 4.358419 3.843923 2.500611 2.537224 2.536640 2.500101 0.000000 6.457603 6.174157 4.967970 3.401398 2.832326 2.834737 2.180564 2.179606 1.109338 4.655337 7.686574 8.747634 7.562530 10.051043 9.038087 9.985441 5.715715 4.657468 4.064234 2.657913 3.842196 3.840581 2.661478 3.093134 2.504214 2.502084 3.092777 1.780534 0.000000 2.446154 3.261911 3.184457 2.177257 2.718833 3.526317 4.163570 4.728948 5.003746 1.107710 3.927027 4.553631 4.845379 6.067469 6.288264 6.722651 2.143964 2.103116 2.457526 3.052971 2.463378 3.836987 3.813452 4.369542 4.823562 5.644354 4.934897 6.013174 5.260944 0.000000 2.118749 2.466518 5.793863 4.952418 6.348681 5.356805 7.414775 6.587164 7.692345 4.046611 1.107697 2.192877 2.177477 2.838817 2.821926 3.396344 2.573141 4.896104 4.678238 6.801556 6.426748 4.644994 5.844132 7.308387 8.385742 7.107036 6.430890 8.571481 8.116687 4.268386 0.000000 2.627179 4.754326 7.303514 5.231612 6.283114 6.126623 7.062054 6.923693 7.749841 4.836515 2.163243 1.107789 2.816040 2.189455 3.392654 2.841030 4.011123 6.174547 4.422378 7.104104 6.000716 5.729384 6.958400 6.546825 7.927666 7.716434 6.392697 8.433359 8.478208 4.527753 3.094126 0.000000 2.668770 4.391355 6.801221 5.637550 6.684959 6.588122 7.765363 7.682596 8.481797 4.742148 2.174191 1.105575 3.506460 2.200878 3.988866 3.522551 3.810938 5.811606 5.119307 7.296945 6.348163 6.183322 7.202170 7.463928 8.585505 8.457329 7.375985 9.315626 9.032930 4.347711 2.506365 1.783647 0.000000 2.763925 2.805454 6.218664 4.380779 5.909379 4.220353 6.535105 5.062322 6.431014 4.260018 2.178811 3.505695 1.104961 3.989328 2.197442 3.519407 2.977380 5.253506 3.961052 6.491762 6.307551 3.264041 4.932491 6.331056 7.622835 5.376737 4.721499 7.124280 6.987983 4.855678 2.481419 3.816028 4.334773 0.000000 2.688002 3.967357 6.987930 4.449243 5.798095 4.702187 6.267368 5.271895 6.451618 4.561565 2.165586 2.810533 1.108248 3.384255 2.188392 2.831866 3.563392 5.869502 3.636179 6.619422 5.977998 4.024085 5.641854 5.782857 7.311933 5.816403 4.634918 7.027969 7.220885 4.833227 3.082832 2.618221 3.811323 1.791127 0.000000 4.612734 6.198216 9.142833 7.557808 8.704351 8.296576 9.537301 9.167842 10.134130 6.948304 3.484532 2.184397 3.988804 1.106206 3.517238 2.195003 5.834420 8.117237 6.826689 9.450320 8.431675 7.709166 9.058654 9.034221 10.422498 9.839674 8.627963 10.818508 10.831706 6.683357 3.845799 2.506705 2.538242 5.033403 4.202280 0.000000 4.178211 5.137822 8.332111 7.243559 8.548098 7.781469 9.510245 8.829294 9.927547 6.443173 2.810826 2.185872 3.411239 1.109413 2.841463 2.181845 5.103327 7.415270 6.706623 9.147606 8.431852 7.062147 8.403477 9.179976 10.457729 9.381767 8.442895 10.703341 10.496902 6.382632 2.672036 3.101028 2.510327 4.233381 4.075951 1.777855 0.000000 4.208309 4.387321 8.035392 6.677671 8.180385 6.681388 8.914704 7.565595 8.919531 6.222586 2.805258 3.404215 2.184659 2.840596 1.109317 2.183458 4.738745 7.143283 6.197248 8.756625 8.406141 5.722665 7.312984 8.633487 9.980348 7.848614 7.168065 9.602660 9.477165 6.596560 2.646975 4.078055 4.226947 2.505555 3.099896 3.852754 2.677102 0.000000 4.668675 5.184615 8.711465 6.668287 8.122007 6.563796 8.562532 7.104750 8.483733 6.625464 3.486483 3.990135 2.185030 3.517623 1.106187 2.195288 5.321701 7.722051 6.004734 8.839995 8.403347 5.627754 7.370538 8.122456 9.643517 7.345581 6.494768 8.992141 9.186162 7.026263 3.824853 4.216198 5.035085 2.533734 2.511130 4.362965 3.851634 1.777064 0.000000 5.380549 6.401499 9.869129 8.063070 9.421455 8.357939 10.047696 9.060370 10.287700 7.707330 3.958284 3.518165 3.517782 2.190407 2.190623 1.106724 6.376223 8.856166 7.321503 10.177432 9.428448 7.535466 9.158703 9.530284 11.059047 9.489835 8.437039 10.863616 11.015159 7.789618 4.215990 3.852640 4.364570 4.361618 3.844332 2.541930 2.496439 2.500872 2.540774 0.000000 4.510959 6.001761 9.211020 6.918740 8.162556 7.342940 8.657064 7.890828 9.001578 6.791865 3.382177 2.841582 2.837925 2.181424 2.181102 1.109475 5.675209 8.101341 6.038259 9.026240 8.117946 6.660508 8.260104 8.032327 9.632645 8.433169 7.163875 9.511706 9.820943 6.796310 4.083812 2.674442 3.853986 3.848534 2.661101 2.501407 3.093452 3.094618 2.503412 1.780283 0.000000 0.6960456 0.1993612 0.1785741 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= 218 218 218 218 218 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 59787 LenC2= 10558 LenP2D= 33772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.60D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.099475583389 -789.245334994990 -0.145859411601 -789.368977318368 -0.123642323378 -788.408942775629 0.960034542738 -789.432609702298 -1.023666926668 -789.527922138836 -0.095312436539 -789.535996221996 -0.008074083159 -789.536217357402 -0.000221135406 -789.536235274059 -0.000017916657 -789.536329118254 -0.000093844195 -789.536327067342 0.000002050912 -789.536329968957 -0.000002901614 -789.536329986184 -0.000000017227 -789.536330016292 -0.000000030108 -789.536330019110 -0.000000002818 -789.536330019484 -0.000000000374 -789.536330019511 -0.000000000027 -789.536330019513 -0.000000000002 -789.536330020 18 7.861275763088e+02 -4.523105123237e+03 1.604848979575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10460843e+00 1.71373198e+00 1.47177109e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001850587 0.004131441 0.016861373 0.001516430 -0.023095677 -0.066111851 0.039737802 -0.075499501 0.013355098 0.000536863 -0.000676223 0.001147284 -0.000084476 0.001981815 0.003239237 -0.005988793 -0.002272875 -0.009058314 0.006084223 0.003749554 0.004957688 0.003583010 -0.001195623 -0.006942645 0.005658561 0.003621332 -0.003391369 -0.003412518 0.011552311 0.010705191 0.003752853 0.001417683 0.007177176 -0.003140756 -0.003942942 0.002136332 0.002257671 0.001719070 -0.007880220 -0.007458976 -0.003120188 0.005951032 -0.004061583 0.005905571 -0.006682504 -0.007401759 0.001835422 -0.000450044 0.002323942 0.015793565 0.054612081 -0.032332692 0.065518702 -0.009884144 0.002431932 -0.003898342 0.001394421 -0.000105549 -0.001315489 -0.001536319 -0.002045251 0.000873224 0.001736249 0.002255006 0.001489681 0.002057359 0.001255346 0.000374887 0.002633689 -0.001938260 0.000765060 -0.001043967 0.000578924 0.000269568 0.000699647 0.000164500 -0.000335465 -0.000465605 -0.001438183 0.001885307 0.000849850 0.000706107 0.001183128 -0.000392751 -0.000431731 -0.001730867 0.000821162 0.002353991 -0.006736014 -0.014535062 -0.002977034 0.003165159 0.000242637 -0.000070293 0.001692057 -0.003319430 0.000750050 -0.000721964 -0.001743362 -0.000510407 -0.001470740 0.000562653 -0.001547127 -0.001695754 0.003281474 -0.000178944 -0.000265356 0.000265696 0.000171183 -0.000278916 -0.001803323 -0.000278575 -0.001630595 0.000309863 0.000254374 0.000331492 -0.000457397 -0.000777460 -0.000100387 -0.000381461 0.001658185 0.000726889 0.001082577 0.075499501 0.013603886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.548621552873 -789.548720765060 -0.000099212187 -789.548719848729 0.000000916330 -789.549224735222 -0.000504886492 -789.549223896445 0.000000838777 -789.549225274671 -0.000001378226 -789.549225662822 -0.000000388152 -789.549225694302 -0.000000031479 -789.549225703804 -0.000000009502 -789.549225704130 -0.000000000326 -789.549225704186 -0.000000000056 -789.549225704194 -0.000000000007 -789.549225704 12 7.854064194997e+02 -4.514086645942e+03 1.600745268656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 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 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 -18.814160 -18.771655 -14.013320 -10.042544 -9.965373 -9.962850 -9.947935 -9.926451 -9.904886 -9.903967 -9.903605 -9.903110 -9.900195 -9.899496 -9.896016 -9.894934 -9.894260 -9.892085 -1.017002 -0.941600 -0.836517 -0.777521 -0.764896 -0.729655 -0.685647 -0.681821 -0.673132 -0.654989 -0.584847 -0.561069 -0.553869 -0.549654 -0.523663 -0.509694 -0.501046 -0.465629 -0.454037 -0.439885 -0.438439 -0.411110 -0.407071 -0.403598 -0.399047 -0.391635 -0.389153 -0.386113 -0.367992 -0.353078 -0.347273 -0.345074 -0.337485 -0.332923 -0.327149 -0.311963 -0.310526 -0.307207 -0.304552 -0.297302 -0.295208 -0.289540 -0.287439 -0.284990 -0.281752 -0.278056 -0.269616 -0.264837 -0.256554 -0.235313 -0.060251 -0.013722 -0.010965 0.039223 0.067922 0.081638 0.091742 0.092143 0.097320 0.098508 0.104078 0.106204 0.109857 0.111402 0.115163 0.125845 0.127297 0.134106 0.145163 0.149009 0.155149 0.166012 0.171229 0.173153 0.175413 0.176527 0.180867 0.182941 0.188596 0.190324 0.192490 0.193959 0.201125 0.203397 0.206768 0.207292 0.213762 0.214868 0.220281 0.228097 0.230581 0.234838 0.244973 0.262787 0.269280 0.279300 0.281950 0.291040 0.295343 0.298037 0.300718 0.308879 0.310677 0.318478 0.332486 0.341266 0.345139 0.355145 0.357711 0.362478 0.370117 0.380119 0.391980 0.398485 0.406616 0.413262 0.425640 0.434879 0.437397 0.449876 0.455039 0.459699 0.465304 0.468885 0.471480 0.484868 0.487846 0.503183 0.511046 0.520005 0.528145 0.534686 0.551631 0.559239 0.610594 0.648362 0.652226 0.675462 0.687542 0.693741 0.706248 0.722086 0.733878 0.765353 0.793203 0.819707 0.835184 0.844530 0.853770 0.866264 0.871231 0.910840 0.938455 0.949278 0.953716 0.963850 0.971128 0.987824 1.000494 1.009407 1.021503 1.025392 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85923 0.94821 0.92194 1.00509 1.19760 1.20946 0.20394 0.39339 0.41397 1.13254 0.85911 0.97799 0.85461 1.28785 1.05234 1.03427 0.41734 0.31725 0.27151 1.16045 0.82960 0.95397 0.75323 0.91003 0.96938 0.82696 0.20125 0.18133 0.21980 1.17437 0.81405 0.72414 0.59642 0.88592 0.83255 0.87816 0.08045 0.06986 -0.00525 1.17429 0.81419 0.72101 0.64669 0.87330 0.89070 0.89670 0.12187 0.12424 0.17059 1.17427 0.81419 0.71941 0.65601 0.91782 0.89061 0.85685 0.19887 0.12834 0.09460 1.17430 0.81424 0.72209 0.63305 0.90856 0.87302 0.87140 0.17858 0.13958 0.09275 1.17430 0.81425 0.72227 0.63075 0.87421 0.87367 0.90538 0.10649 0.12730 0.17472 1.17430 0.81429 0.72324 0.62472 0.87885 0.91912 0.85596 0.13584 0.19032 0.07016 1.17427 0.81393 0.72345 0.67827 0.85374 0.86148 0.94462 0.03861 0.02599 0.12032 1.17450 0.81400 0.74780 0.55558 0.67203 0.95904 0.89630 -0.03263 0.13155 0.02732 1.17427 0.81420 0.72358 0.63632 0.86332 0.92428 0.88162 0.07949 0.20612 0.14683 1.17428 0.81421 0.72441 0.62918 0.88499 0.89603 0.88816 0.11822 0.15609 0.14834 1.17430 0.81427 0.72279 0.62673 0.86257 0.90033 0.89099 0.11462 0.16669 0.12440 1.17430 0.81426 0.72226 0.63482 0.84592 0.91811 0.89006 0.06349 0.20173 0.13739 1.17430 0.81429 0.72289 0.62853 0.90454 0.89031 0.85895 0.15756 0.16445 0.07311 1.17463 0.81383 0.80123 0.27571 0.86819 0.76539 0.80205 0.06920 0.12351 0.10992 1.17463 0.81370 0.78098 0.35905 0.84337 0.88213 0.78183 0.19404 0.14554 0.22311 0.51378 0.25046 0.51189 0.26285 0.51488 0.28994 0.51500 0.26372 0.51137 0.26426 0.51336 0.29341 0.51455 0.28000 0.51447 0.27865 0.51331 0.29681 0.51505 0.28352 0.51282 0.28946 0.50232 0.22251 0.51241 0.25343 0.51145 0.28222 0.51326 0.26994 0.51314 0.25112 0.51126 0.28911 0.51462 0.27633 0.51294 0.28668 0.51257 0.28422 0.51429 0.27685 0.51457 0.27878 0.51300 0.29536 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.285240 -0.204814 -0.006007 -0.050668 -0.433569 -0.450966 -0.407581 -0.403334 -0.386782 -0.234670 0.054503 -0.450037 -0.433908 -0.397690 -0.402339 -0.388926 0.196341 -0.198382 0.235752 0.225266 0.195177 0.221276 0.224364 0.193235 0.205443 0.206882 0.189886 0.201429 0.197717 0.275168 0.234161 0.206330 0.216796 0.235739 0.199635 0.209054 0.200385 0.203216 0.208863 0.206651 0.191644 0.00000 -1.25794664e+00 2.02909195e+00 4.51242390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1974 5.1574 1.1469 6.1756 -102.8016 -124.2391 -107.9218 11.3624 -0.9127 -2.9053 8.8525 -12.5849 3.7324 11.3624 -0.9127 -2.9053 -48.0526 23.0257 -8.6439 -37.6573 27.9150 -5.9170 4.2050 -8.8573 -0.7200 5.1094 -6365.4673 -1561.8415 -803.4507 48.0729 75.0204 60.2292 128.4767 92.0418 118.8079 -1429.9923 -1196.9745 -375.3430 58.6109 11.5000 -29.3779 0 -789.5492257 3.092E-9 1.602E-5 6.5816432,-9.3565835,2.7749402,8.4476529,-0.6786068,-2.1599966 C01 [X(C15H23N1O2)] -1.2579466 2.029092 0.4512424 @ 0.000045945 -0.000019550 0.000015712 -0.000006239 -0.000011396 -0.000032194 -0.000011268 -0.000020547 0.000000053 -0.000003206 0.000000269 -0.000020789 0.000003529 -0.000009854 0.000025400 0.000012061 0.000008903 0.000012563 0.000003581 -0.000016064 0.000019959 -0.000003821 -0.000000927 0.000010876 0.000002968 0.000004196 0.000029780 -0.000034263 -0.000037187 0.000017532 -0.000005759 0.000032547 -0.000025754 0.000005839 -0.000013494 -0.000008058 -0.000022380 0.000016505 -0.000031538 0.000000486 -0.000000627 -0.000008291 0.000008180 0.000023719 -0.000001199 -0.000002907 0.000003920 -0.000001478 0.000031040 -0.000004807 -0.000012947 -0.000008960 0.000002855 -0.000066856 -0.000014032 -0.000013031 0.000012863 -0.000000596 -0.000015221 0.000000190 -0.000002150 -0.000024752 -0.000001206 -0.000003766 0.000012099 0.000000261 0.000007515 0.000010825 -0.000005155 0.000005751 -0.000016715 0.000018128 -0.000001923 -0.000021534 0.000024418 0.000002663 0.000012318 0.000017432 0.000011139 0.000004673 0.000022392 0.000008839 -0.000003470 0.000028878 0.000003964 0.000000580 0.000014997 -0.000004720 -0.000002298 0.000011225 -0.000006473 0.000007400 -0.000018556 -0.000010162 -0.000016522 -0.000007520 -0.000008480 -0.000011182 -0.000010495 -0.000003437 0.000020205 0.000009856 -0.000000220 0.000009570 0.000005494 -0.000004535 -0.000003589 -0.000015497 -0.000004826 0.000009994 -0.000017624 0.000001675 0.000029466 -0.000015392 0.000002079 0.000027676 0.000000739 0.000006039 0.000016732 0.000000202 0.000000833 0.000008313 0.000001597 226.16599999999988 AuxInfo=1/0/N:9,16,7,8,14,15,5,6,12,13,18,4,11,10,17,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.2,15.3,16.1,17.1/rA:41OO1N1CCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1;s11;s11;s12;s13;s14s15;s1s2s10;s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000250493 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:9,16,7,8,14,15,5,6,12,13,18,4,11,10,17,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.2,15.3,16.1,17.1/rA:41OO1N1CCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1;s11;s11;s12;s13;s14s15;s1s2s10;s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14248.inp" -scrdir="/scratch/" chk=000250493-Freq.chk nprocshared=4 mem=3GB #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 000250493 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000346 0.000076 0.078700 0.027067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.813278e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.3857779700 226 524 226 68 68 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 41 41 41 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 0 226.16599999999988 AuxInfo=1/0/N:9,16,7,8,14,15,5,6,12,13,18,4,11,10,17,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.2,15.3,16.1,17.1/rA:41OO1N1CCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1;s11;s11;s12;s13;s14s15;s1s2s10;s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339616 0.000000 4.764582 3.666135 0.000000 3.104927 3.440284 3.562459 0.000000 4.385001 4.834930 3.819623 1.548944 0.000000 3.923648 3.491612 3.842496 1.548383 2.554106 0.000000 5.450421 5.967356 5.167374 2.556521 1.547948 2.986871 0.000000 5.087121 4.943643 5.183185 2.554319 2.982605 1.548623 2.549416 0.000000 5.956475 5.998769 5.364761 2.990924 2.554719 2.557469 1.546962 1.546350 0.000000 2.380746 2.494702 2.666126 1.579094 2.566989 2.602885 3.951358 3.973799 4.461570 0.000000 1.509383 2.804032 5.962021 4.455781 5.824440 4.991472 6.772302 6.072230 7.137838 3.800218 0.000000 2.433852 4.215948 7.019007 5.422977 6.600111 6.213995 7.528341 7.193128 8.118108 4.765416 1.533622 0.000000 2.494819 3.324168 6.692335 4.687708 6.146850 4.849856 6.803128 5.660904 6.917988 4.487904 1.538109 2.553990 0.000000 3.823668 5.210588 8.340217 6.807673 8.061057 7.422200 8.913799 8.342012 9.393029 6.188818 2.526519 1.550300 2.989000 0.000000 3.861255 4.514987 8.064002 6.237198 7.694314 6.322968 8.311189 7.063380 8.377858 5.975954 2.526591 2.987533 1.550387 2.555293 0.000000 4.324161 5.518133 8.898673 6.987808 8.326702 7.351231 8.968215 8.072766 9.256047 6.656195 2.958717 2.559109 2.558145 1.548152 1.548029 0.000000 1.392102 1.248662 3.543481 2.570059 3.926082 3.124566 5.119819 4.535074 5.420984 1.538076 2.473859 3.690790 3.206858 4.956626 4.604749 5.376347 0.000000 3.642685 2.889083 1.192129 2.531932 3.059110 3.072974 4.486130 4.494519 4.813076 1.474376 4.922984 5.960509 5.646135 7.325465 7.069304 7.851927 2.486000 0.000000 2.720840 3.702007 4.554002 1.110046 2.171078 2.176575 2.812817 2.815693 3.381105 2.157823 3.968126 4.779312 4.077935 6.135399 5.606708 6.233058 2.701775 3.438704 0.000000 4.979669 5.001116 3.149926 2.181653 1.108902 2.832129 2.180291 3.393976 2.831725 2.796635 6.432547 7.299399 6.834989 8.766010 8.382498 9.094831 4.258855 2.707635 3.086794 0.000000 4.372435 5.221098 4.187242 2.191231 1.108558 3.515044 2.191638 3.987405 3.515755 2.776815 5.850062 6.389797 6.364195 7.904523 7.884239 8.322666 4.155271 3.392170 2.494797 1.782534 0.000000 3.557050 2.864791 4.221121 2.196226 3.517987 1.106880 3.993340 2.192279 3.517058 2.838972 4.352296 5.701890 4.031462 6.763661 5.428361 6.581033 2.769336 3.414464 2.512048 3.842151 4.361164 0.000000 4.559085 3.654275 3.175342 2.178589 2.829446 1.108928 3.397034 2.182390 2.835120 2.827404 5.655018 6.935596 5.644576 8.155924 7.088630 8.171916 3.498138 2.720079 3.088947 2.655987 3.838947 1.776495 0.000000 5.309787 6.191748 5.938051 2.837863 2.183940 3.400895 1.110023 2.829158 2.180458 4.273809 6.533360 7.146102 6.467701 8.480154 7.918556 8.460518 5.255424 5.103353 2.640522 3.094798 2.504262 4.230590 4.079998 0.000000 6.378348 6.913573 5.641182 3.513136 2.185530 3.990524 1.106897 3.512427 2.193269 4.747967 7.750798 8.427854 7.861492 9.851641 9.372679 9.971469 6.043371 5.109031 3.819334 2.495861 2.525059 5.039839 4.221980 1.779758 0.000000 5.842810 5.357170 5.665236 3.510120 3.985663 2.184127 3.512129 1.106801 2.192148 4.779534 6.686069 7.911693 6.121058 8.954961 7.419865 8.564416 5.183490 5.121056 3.822943 4.217878 5.034164 2.520492 2.497082 3.839923 4.358246 0.000000 4.921708 5.168467 5.953902 2.837926 3.399398 2.185112 2.830773 1.110178 2.180535 4.297438 5.773463 6.778450 5.196918 7.852020 6.536380 7.462975 4.664023 5.112762 2.646016 4.079358 4.225100 2.508788 3.096853 2.658013 3.841334 1.778982 0.000000 6.843367 6.981878 6.458617 3.995170 3.515388 3.517663 2.190894 2.190589 1.107009 5.514757 7.953313 8.884700 7.594900 10.106221 8.994179 9.855961 6.409880 5.919395 4.205059 3.840403 4.357450 4.358419 3.843923 2.500612 2.537224 2.536640 2.500101 0.000000 6.457602 6.174158 4.967970 3.401398 2.832325 2.834737 2.180563 2.179605 1.109338 4.655336 7.686574 8.747634 7.562530 10.051043 9.038087 9.985441 5.715715 4.657467 4.064234 2.657913 3.842196 3.840581 2.661478 3.093133 2.504214 2.502084 3.092777 1.780534 0.000000 2.446154 3.261911 3.184457 2.177257 2.718832 3.526317 4.163570 4.728948 5.003746 1.107710 3.927026 4.553631 4.845379 6.067469 6.288265 6.722650 2.143964 2.103116 2.457526 3.052971 2.463378 3.836987 3.813452 4.369541 4.823562 5.644354 4.934897 6.013174 5.260944 0.000000 2.118749 2.466518 5.793863 4.952418 6.348681 5.356805 7.414776 6.587165 7.692345 4.046611 1.107697 2.192877 2.177477 2.838816 2.821925 3.396344 2.573141 4.896104 4.678238 6.801557 6.426749 4.644994 5.844132 7.308387 8.385743 7.107036 6.430891 8.571482 8.116687 4.268386 0.000000 2.627180 4.754325 7.303514 5.231612 6.283114 6.126624 7.062055 6.923693 7.749841 4.836516 2.163243 1.107789 2.816040 2.189454 3.392654 2.841029 4.011123 6.174548 4.422379 7.104105 6.000717 5.729384 6.958401 6.546825 7.927666 7.716434 6.392697 8.433360 8.478208 4.527753 3.094126 0.000000 2.668770 4.391354 6.801221 5.637550 6.684960 6.588123 7.765363 7.682597 8.481797 4.742148 2.174191 1.105575 3.506460 2.200878 3.988867 3.522551 3.810938 5.811606 5.119307 7.296946 6.348164 6.183323 7.202170 7.463928 8.585506 8.457329 7.375985 9.315627 9.032930 4.347711 2.506365 1.783648 0.000000 2.763925 2.805454 6.218664 4.380778 5.909379 4.220353 6.535105 5.062323 6.431014 4.260018 2.178811 3.505696 1.104962 3.989328 2.197443 3.519407 2.977380 5.253505 3.961053 6.491762 6.307551 3.264041 4.932491 6.331057 7.622836 5.376736 4.721499 7.124281 6.987983 4.855678 2.481419 3.816028 4.334773 0.000000 2.688003 3.967356 6.987929 4.449243 5.798095 4.702187 6.267369 5.271896 6.451618 4.561565 2.165586 2.810534 1.108247 3.384254 2.188392 2.831866 3.563391 5.869502 3.636179 6.619423 5.977999 4.024085 5.641854 5.782858 7.311934 5.816403 4.634918 7.027969 7.220885 4.833227 3.082831 2.618221 3.811323 1.791127 0.000000 4.612734 6.198215 9.142832 7.557808 8.704351 8.296576 9.537301 9.167842 10.134130 6.948304 3.484531 2.184396 3.988803 1.106206 3.517238 2.195002 5.834420 8.117237 6.826689 9.450321 8.431675 7.709166 9.058653 9.034221 10.422498 9.839673 8.627963 10.818508 10.831705 6.683357 3.845799 2.506705 2.538242 5.033403 4.202279 0.000000 4.178211 5.137821 8.332111 7.243559 8.548099 7.781469 9.510246 8.829294 9.927547 6.443173 2.810826 2.185872 3.411239 1.109413 2.841464 2.181845 5.103327 7.415270 6.706624 9.147606 8.431852 7.062148 8.403477 9.179976 10.457729 9.381767 8.442896 10.703342 10.496902 6.382632 2.672035 3.101028 2.510327 4.233381 4.075951 1.777854 0.000000 4.208309 4.387320 8.035392 6.677670 8.180384 6.681387 8.914703 7.565594 8.919530 6.222585 2.805258 3.404215 2.184658 2.840595 1.109316 2.183458 4.738744 7.143283 6.197248 8.756624 8.406141 5.722665 7.312983 8.633487 9.980347 7.848614 7.168065 9.602659 9.477164 6.596559 2.646974 4.078054 4.226947 2.505554 3.099895 3.852753 2.677102 0.000000 4.668675 5.184615 8.711465 6.668287 8.122007 6.563796 8.562532 7.104750 8.483733 6.625464 3.486484 3.990135 2.185030 3.517623 1.106187 2.195288 5.321702 7.722051 6.004735 8.839996 8.403348 5.627755 7.370538 8.122457 9.643518 7.345581 6.494768 8.992141 9.186162 7.026263 3.824853 4.216198 5.035086 2.533735 2.511130 4.362965 3.851635 1.777063 0.000000 5.380550 6.401499 9.869129 8.063070 9.421455 8.357938 10.047696 9.060370 10.287699 7.707330 3.958284 3.518166 3.517782 2.190407 2.190623 1.106724 6.376223 8.856166 7.321503 10.177433 9.428448 7.535466 9.158703 9.530284 11.059048 9.489834 8.437039 10.863616 11.015159 7.789618 4.215990 3.852640 4.364570 4.361619 3.844332 2.541931 2.496440 2.500872 2.540773 0.000000 4.510960 6.001760 9.211019 6.918740 8.162556 7.342940 8.657064 7.890829 9.001578 6.791865 3.382177 2.841582 2.837925 2.181424 2.181102 1.109476 5.675209 8.101341 6.038259 9.026240 8.117946 6.660508 8.260104 8.032328 9.632645 8.433169 7.163875 9.511706 9.820942 6.796310 4.083811 2.674441 3.853986 3.848534 2.661100 2.501407 3.093453 3.094617 2.503413 1.780284 0.000000 C15H23NO2 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 0 226.16599999999988 AuxInfo=1/0/N:9,16,7,8,14,15,5,6,12,13,18,4,11,10,17,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.2,15.3,16.1,17.1/rA:41OO1N1CCCCCCCCCCCCCC3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1;s11;s11;s12;s13;s14s15;s1s2s10;s3s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6960457 0.1993612 0.1785741 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= 59787 LenC2= 10558 LenP2D= 33772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.60D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.121769681803 -789.255675785625 -0.133906103822 -789.323191243031 -0.067515457406 -788.641551953875 0.681639289156 -789.494272753582 -0.852720799707 -789.546227252159 -0.051954498578 -789.548624364036 -0.002397111877 -789.548763833079 -0.000139469043 -789.548857734742 -0.000093901663 -789.548863111175 -0.000005376433 -789.549366680202 -0.000503569027 -789.549368377544 -0.000001697342 -789.549368066831 0.000000310713 -789.549368433694 -0.000000366863 -789.549368445898 -0.000000012205 -789.549368446930 -0.000000001032 -789.549368447008 -0.000000000078 -789.549368447024 -0.000000000015 -789.549368447026 -0.000000000002 -789.549368447 19 7.854057637979e+02 -4.514086105386e+03 1.600745195171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860119. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.64D+02 2.90D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.47D+01 1.90D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.81D-01 5.42D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.47D-04 1.43D-03. 57 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.18D-08 2.91D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.89D-12 1.41D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.32D-16 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 553 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.191 -8.122 156.816 2.446 -3.007 144.140 271.364 -27.214 263.270 11.828 -30.538 265.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3031.300S 2018-02-10T13:46:08.000+01:00 -18.81415 -18.77165 -14.01332 -10.04254 -9.96537 -9.96285 -9.94793 -9.92646 -9.90489 -9.90398 -9.90362 -9.90312 -9.90020 -9.89951 -9.89603 -9.89494 -9.89427 -9.89210 -1.01700 -0.94160 -0.83651 -0.77753 -0.76491 -0.72967 -0.68564 -0.68182 -0.67313 -0.65499 -0.58485 -0.56107 -0.55387 -0.54966 -0.52367 -0.50970 -0.50105 -0.46563 -0.45405 -0.43991 -0.43846 -0.41112 -0.40707 -0.40360 -0.39905 -0.39163 -0.38915 -0.38611 -0.36799 -0.35307 -0.34727 -0.34506 -0.33748 -0.33292 -0.32715 -0.31196 -0.31052 -0.30720 -0.30455 -0.29730 -0.29521 -0.28954 -0.28744 -0.28499 -0.28175 -0.27806 -0.26962 -0.26484 -0.25655 -0.23531 -0.06025 -0.01371 -0.01096 0.03922 0.06792 0.08164 0.09173 0.09214 0.09732 0.09851 0.10408 0.10620 0.10985 0.11140 0.11516 0.12584 0.12729 0.13409 0.14516 0.14900 0.15515 0.16601 0.17123 0.17315 0.17541 0.17653 0.18087 0.18294 0.18860 0.19032 0.19249 0.19395 0.20112 0.20340 0.20677 0.20729 0.21377 0.21487 0.22028 0.22810 0.23058 0.23485 0.24498 0.26278 0.26930 0.27931 0.28195 0.29104 0.29534 0.29804 0.30072 0.30887 0.31068 0.31847 0.33247 0.34125 0.34512 0.35512 0.35769 0.36246 0.37011 0.38008 0.39197 0.39845 0.40663 0.41324 0.42563 0.43481 0.43739 0.44987 0.45503 0.45971 0.46530 0.46889 0.47148 0.48486 0.48784 0.50319 0.51105 0.52000 0.52816 0.53467 0.55163 0.55923 0.61056 0.64830 0.65219 0.67543 0.68755 0.69374 0.70622 0.72209 0.73388 0.76536 0.79319 0.81969 0.83518 0.84450 0.85378 0.86625 0.87122 0.91082 0.93845 0.94927 0.95371 0.96383 0.97113 0.98783 1.00051 1.00941 1.02151 1.02540 1.04529 1.06460 1.08472 1.09971 1.10300 1.11050 1.12376 1.13014 1.15162 1.15530 1.16681 1.17988 1.18286 1.19068 1.20412 1.21123 1.23329 1.23879 1.29145 1.33620 1.37745 1.38020 1.39799 1.43858 1.44457 1.51281 1.74249 1.80593 22.38846 22.45349 22.50712 22.55264 22.56366 22.59123 22.60324 22.60809 22.64331 22.65435 22.65709 22.66683 22.67410 22.67876 22.69125 31.49509 41.53066 41.56262 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.285306 -0.204870 -0.006006 -0.050967 -0.433484 -0.450848 -0.407551 -0.403250 -0.386934 -0.234700 0.054469 -0.449981 -0.433939 -0.397769 -0.402310 -0.389017 0.196468 -0.198366 0.235783 0.225272 0.195178 0.221243 0.224371 0.193257 0.205433 0.206875 0.189903 0.201454 0.197765 0.275163 0.234129 0.206355 0.216787 0.235765 0.199642 0.209082 0.200446 0.203234 0.208859 0.206675 0.191688 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 O O N C C C C C C C C C C C C C C C -0.285306 -0.204870 -0.006006 0.184816 -0.013034 -0.005234 -0.008861 -0.006472 0.012285 0.040464 0.288598 -0.026839 0.001468 0.011760 0.009784 0.009346 0.196468 -0.198366 0.00000 1.19449447e+00 -1.81288273e+00 1.09107624e+00 1.94190528e+02 -8.12190017e+00 1.56816006e+02 2.44637605e+00 -3.00712196e+00 1.44139971e+02 -6.2436 -0.0007 -0.0005 0.0004 5.7289 15.1114 26.6834 33.8356 42.5791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4030 32.6979 41.9454 70.2750 74.6619 82.5039 120.0692 137.7969 149.6540 208.2409 220.0869 225.6046 244.9678 285.4286 321.7623 325.3161 328.3424 367.9443 407.6770 423.2637 432.4871 435.3098 443.1593 469.8329 495.2429 555.8235 612.3652 705.1906 732.2669 773.4173 786.9152 788.5874 791.7290 836.5212 837.0973 852.2921 875.4975 880.4016 898.5719 899.1321 906.6722 924.0084 928.7755 965.8745 977.6878 997.9140 1041.4219 1043.5173 1054.8714 1057.8158 1061.3651 1080.6739 1082.8578 1108.5318 1113.3964 1117.2568 1139.2856 1152.2827 1164.9369 1200.7333 1222.9964 1240.2128 1244.6670 1254.8334 1258.7061 1261.5719 1273.6410 1277.5042 1300.9180 1307.8153 1313.2264 1321.0149 1331.9717 1336.2364 1336.9378 1342.9163 1343.9288 1344.1691 1347.4940 1352.1455 1360.6985 1365.9441 1461.4643 1463.2244 1464.4460 1465.6526 1465.7187 1467.0352 1470.7255 1473.6739 1477.9351 1481.3317 1640.1058 2203.1732 2964.6162 2966.2022 2969.1739 2972.3542 2972.9969 2973.0936 2974.8366 2976.3663 2981.7987 2985.4345 2989.3656 3008.1130 3012.8630 3025.2414 3032.2171 3033.8143 3036.6758 3036.8241 3039.4739 3047.1939 3047.3090 3056.2550 3064.4976 4.2153 3.6609 3.0090 5.1188 5.2023 4.4662 5.3695 4.7341 3.5743 3.2911 1.8173 1.9763 4.4494 4.4194 2.0588 3.0869 2.3725 5.0556 7.0726 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