Gaussian 09 GINC-KIMIK2026 CBGUSER 000232944 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.19069999999988 0 1 AuxInfo=1/0/N:11,12,9,7,8,18,19,10,13,16,20,5,6,15,17,14,4,3,2,1/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,10.3,11.2,14.3,15.3,16.3,17.1/rA:43ONNN1CCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s5;s6;s1s10;s1;s14;s14;s3s16;s15;s17s18;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11383.inp" -scrdir="/scratch/" chk=000232944.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 000232944 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 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 14 14 15 15 16 16 17 18 18 19 13 14 5 6 10 17 42 43 20 7 11 21 8 12 22 9 23 24 9 25 26 27 28 13 29 30 31 32 33 34 35 36 37 38 15 16 18 20 17 39 19 19 40 41 1.4595 1.3651 1.506 1.5029 1.4966 1.3972 1.0072 1.0063 1.1582 1.5481 1.5346 1.123 1.5467 1.531 1.1251 1.5329 1.1067 1.1054 1.5327 1.1048 1.1051 1.1075 1.1066 1.5344 1.1106 1.1173 1.0945 1.0969 1.0957 1.0993 1.0971 1.0946 1.104 1.1065 1.4228 1.3957 1.4085 1.4199 1.4086 1.0911 1.4206 1.386 1.0935 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 17 17 42 2 2 2 7 7 11 2 2 2 8 8 12 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 2 2 2 13 13 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 1 10 10 37 1 1 15 14 14 18 14 14 17 3 3 16 15 15 19 17 17 18 1 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 6 10 10 42 43 43 7 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 10 37 38 37 38 38 15 16 16 18 20 20 17 39 39 16 19 19 19 40 40 18 41 41 119.8047 111.328 110.994 113.8866 118.9735 119.1519 114.8024 113.2103 109.122 107.1625 111.693 107.8427 107.5484 112.4792 111.6486 105.0622 110.9538 108.4709 107.9053 112.6632 109.2371 109.6158 109.4789 109.8631 105.7464 110.3603 109.9482 110.2982 110.1618 110.2897 105.6862 111.501 109.8149 109.7618 109.8499 109.9113 105.8459 109.1429 113.2807 110.1055 110.3965 108.4818 105.2892 110.9702 110.8576 112.1519 107.9146 107.5533 107.1947 111.207 112.6015 111.0771 106.6386 107.5536 107.4989 109.8856 109.7786 99.7401 113.586 112.7877 110.1847 113.6038 124.8022 121.592 118.1627 121.483 120.3542 118.7854 120.3396 120.844 119.6215 119.7452 120.565 121.4007 118.7545 119.8448 119.4885 120.3311 120.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 4 4 20 20 15 15 23 23 -1 -2 180.6709 estimate D2E/DX2|estimate D2E/DX2 179.7131 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 14 14 14 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 42 42 43 43 2 2 2 11 11 11 21 21 21 2 2 2 7 7 7 21 21 21 2 2 2 12 12 12 22 22 22 2 2 2 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 1 1 16 16 1 1 15 15 14 14 20 20 14 14 39 39 3 3 16 16 15 15 40 40 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 10 37 38 15 16 7 11 21 7 11 21 8 12 22 8 12 22 13 29 30 13 29 30 16 19 16 19 9 23 24 9 23 24 9 23 24 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 34 35 36 34 35 36 34 35 36 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 37 38 1 37 38 1 37 38 18 20 18 20 17 39 17 39 19 40 19 40 3 19 3 19 18 41 18 41 17 41 17 41 -80.7884 44.82 160.527 -178.0151 1.4755 -52.0695 72.9843 -170.8436 75.9143 -159.0319 -42.8599 55.9665 -178.5388 -61.8363 -70.4429 55.0518 171.7543 82.319 -41.1144 -158.7079 -151.0967 85.4698 -32.1236 -16.2821 166.7069 -165.3632 17.6258 50.1267 -71.7736 172.7901 -73.5276 164.5721 49.1359 168.507 46.6067 -68.8296 168.3913 48.4871 -71.2934 -65.6756 174.4202 54.6397 52.466 -67.4381 172.7813 -57.0858 -178.8078 65.0299 177.0423 55.3202 -60.8421 58.6822 -63.0398 -179.2021 51.9998 -67.6179 171.7518 178.3334 58.7157 -61.9146 -62.9648 177.4175 56.7872 -50.8854 71.1106 -172.9226 70.8781 -167.1258 -51.1591 -173.4101 -51.414 64.5527 53.8068 -68.169 175.7577 175.4024 53.4266 -62.6467 -68.3139 169.7103 53.637 125.4298 2.024 -124.2605 -109.4409 127.1532 0.8688 5.4511 -117.9548 115.7608 179.3134 -0.6173 -0.1955 179.8738 -179.6429 2.3678 -0.1909 -178.1802 0.0209 -179.8534 179.9524 0.0781 -176.2334 0.7526 1.7454 178.7314 176.0555 -3.0835 -0.9268 179.9342 0.5311 179.6715 -179.5959 -0.4555 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12435 LenP2D= 39700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.55D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00280 0.00327 0.00458 0.00475 0.00531 0.00808 0.00865 0.01217 0.01711 0.01845 0.01866 0.01878 0.01977 0.02003 0.02032 0.02057 0.02102 0.02118 0.02158 0.02268 0.02988 0.03744 0.03981 0.04069 0.04535 0.04577 0.04670 0.04844 0.05078 0.05294 0.05338 0.05387 0.05449 0.05609 0.05652 0.05664 0.05900 0.06119 0.06472 0.06563 0.07346 0.07858 0.07922 0.08001 0.08119 0.08203 0.09478 0.09795 0.11210 0.12023 0.12345 0.13110 0.13568 0.14322 0.15403 0.15681 0.15834 0.15942 0.15995 0.16001 0.16018 0.16026 0.16062 0.16181 0.16771 0.17543 0.18363 0.20734 0.22399 0.22552 0.23222 0.23592 0.24584 0.24797 0.25215 0.25425 0.26236 0.26503 0.27810 0.27976 0.28359 0.29330 0.29420 0.30596 0.31043 0.31104 0.31653 0.32184 0.32549 0.32679 0.32847 0.32960 0.32995 0.33075 0.33090 0.33110 0.33182 0.33297 0.33838 0.34046 0.34101 0.34267 0.34328 0.34390 0.34415 0.35001 0.35396 0.36475 0.39519 0.40200 0.41273 0.42301 0.42665 0.43824 0.45231 0.46182 0.46531 0.47464 0.48582 0.49638 0.78256 1.16718 RFO step: Lambda=-3.49924211D-08. 1 2 0.00048967 0.00000022 0.00000007 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.80092 2.64033 2.84596 2.84457 2.81052 2.63130 1.92003 1.91948 2.26416 2.95021 2.92105 2.09548 2.93872 2.91172 2.09817 2.92462 2.09631 2.09248 2.92403 2.09325 2.09726 2.09615 2.09113 2.92289 2.10836 2.08350 2.08876 2.08858 2.08661 2.08681 2.08940 2.08839 2.09299 2.08567 2.70685 2.65786 2.68866 2.70602 2.69009 2.07917 2.69862 2.64965 2.06890 2.07057 2.10032 1.95813 1.95324 2.02766 2.10627 2.10993 2.06691 1.95465 1.94617 1.85065 1.96259 1.88053 1.86191 1.96116 1.96437 1.83468 1.96109 1.86822 1.86418 1.95817 1.90288 1.91101 1.89567 1.93240 1.86087 1.93004 1.91231 1.90709 1.92919 1.91814 1.86588 1.92730 1.92225 1.91814 1.90738 1.92970 1.85790 1.98192 1.95317 1.92243 1.87707 1.86833 1.85451 1.92295 1.92067 1.96584 1.88704 1.87546 1.88959 1.93683 1.96461 1.91092 1.89097 1.89083 1.86704 1.98850 1.91389 1.79015 1.94303 1.91477 1.90663 2.01387 2.15601 2.11317 2.05937 2.11509 2.10867 2.09383 2.07223 2.11434 2.09191 2.10409 2.08711 2.12273 2.06759 2.09282 2.09004 2.09642 2.09671 3.16566 3.14286 -1.60600 0.58484 2.60921 -2.78228 0.37635 -0.93194 1.28460 -2.97860 1.38338 -2.68327 -0.66328 0.97099 -3.07733 -1.05477 -1.30691 0.92795 2.95052 1.44059 -0.68863 -2.74750 -2.56238 1.59158 -0.46729 -0.00981 -3.13803 3.11816 -0.01006 0.92137 -1.17922 3.07421 -1.28629 2.89631 0.86655 2.95003 0.84945 -1.18031 3.02256 0.94336 -1.16684 -1.04841 -3.12761 1.04538 1.00949 -1.06972 3.10327 -0.97931 -3.11005 1.13421 3.06729 0.93654 -1.10238 1.02617 -1.10458 3.13969 0.77740 -1.34525 2.86377 3.01230 0.88965 -1.18451 -1.22736 2.93317 0.85901 -0.93034 1.17788 -3.06380 1.17443 -3.00054 -0.95904 -3.07112 -0.96290 1.07860 0.94946 -1.16761 3.07612 3.07027 0.95319 -1.08626 -1.15749 3.00862 0.96917 1.67734 -0.49799 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0.00005 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00010 0.00008 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00010 -0.00007 -0.00014 -0.00015 -0.00014 -0.00029 -0.00033 0.00037 0.00052 0.00037 0.00035 0.00051 0.00035 -0.00027 -0.00028 -0.00028 -0.00017 -0.00018 -0.00018 -0.00007 0.00000 -0.00007 -0.00007 -0.00001 -0.00007 0.00003 0.00000 0.00011 0.00008 -0.00031 -0.00042 -0.00038 -0.00048 -0.00059 -0.00055 -0.00037 -0.00047 -0.00043 -0.00052 -0.00052 -0.00051 -0.00030 -0.00030 -0.00028 -0.00036 -0.00036 -0.00035 0.00004 0.00005 0.00009 0.00004 0.00005 0.00009 -0.00001 0.00000 0.00004 0.00029 0.00032 0.00029 0.00029 0.00032 0.00030 0.00035 0.00037 0.00035 0.00012 0.00013 0.00008 0.00024 0.00025 0.00020 0.00015 0.00016 0.00011 0.00005 0.00006 0.00008 0.00009 0.00010 0.00012 0.00005 0.00006 0.00008 0.00067 0.00064 0.00064 0.00064 0.00061 0.00061 0.00065 0.00062 0.00062 -0.00008 -0.00005 -0.00004 -0.00001 0.00007 0.00006 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 2.80088 2.64033 2.84607 2.84476 2.81055 2.63131 1.92005 1.91951 2.26408 2.95025 2.92101 2.09551 2.93870 2.91177 2.09810 2.92463 2.09633 2.09247 2.92403 2.09326 2.09723 2.09617 2.09113 2.92288 2.10835 2.08345 2.08876 2.08858 2.08659 2.08680 2.08940 2.08838 2.09299 2.08568 2.70685 2.65788 2.68866 2.70603 2.69013 2.07910 2.69861 2.64969 2.06890 2.07057 2.10022 1.95820 1.95311 2.02769 2.10621 2.10985 2.06705 1.95479 1.94621 1.85055 1.96260 1.88052 1.86181 1.96117 1.96437 1.83461 1.96106 1.86825 1.86422 1.95821 1.90294 1.91101 1.89570 1.93233 1.86081 1.93009 1.91234 1.90705 1.92916 1.91817 1.86585 1.92736 1.92222 1.91813 1.90737 1.92971 1.85788 1.98176 1.95323 1.92251 1.87708 1.86837 1.85450 1.92291 1.92068 1.96589 1.88705 1.87547 1.88955 1.93680 1.96460 1.91096 1.89097 1.89082 1.86704 1.98839 1.91397 1.79015 1.94303 1.91481 1.90661 2.01390 2.15598 2.11318 2.05936 2.11510 2.10867 2.09384 2.07224 2.11433 2.09194 2.10409 2.08708 2.12274 2.06760 2.09281 2.09006 2.09640 2.09670 3.16576 3.14279 -1.60614 0.58469 2.60907 -2.78257 0.37601 -0.93157 1.28512 -2.97823 1.38374 -2.68276 -0.66293 0.97072 -3.07762 -1.05505 -1.30707 0.92777 2.95034 1.44053 -0.68863 -2.74757 -2.56245 1.59157 -0.46736 -0.00978 -3.13803 3.11827 -0.00998 0.92105 -1.17963 3.07383 -1.28678 2.89572 0.86600 2.94967 0.84898 -1.18074 3.02204 0.94284 -1.16734 -1.04871 -3.12791 1.04509 1.00912 -1.07008 3.10293 -0.97926 -3.11001 1.13430 3.06733 0.93659 -1.10229 1.02617 -1.10458 3.13973 0.77769 -1.34493 2.86406 3.01260 0.88997 -1.18422 -1.22702 2.93354 0.85935 -0.93021 1.17802 -3.06372 1.17467 -3.00029 -0.95884 -3.07098 -0.96275 1.07870 0.94951 -1.16755 3.07620 3.07036 0.95329 -1.08614 -1.15744 3.00868 0.96925 1.67801 -0.49736 -2.60992 -2.43425 1.67357 -0.43899 -0.44752 -2.62288 1.54774 -3.13074 0.02209 -0.00568 -3.13604 3.13737 0.07495 0.01369 -3.04872 -0.00790 -3.13935 3.12250 -0.00895 -3.13668 -0.00830 -0.07621 3.05217 3.12331 -0.01137 -0.00498 -3.13966 0.01320 -3.13531 -3.13868 -0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000009 0.002501 0.000490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.318179e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 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 14 14 15 15 16 16 17 18 18 19 13 14 5 6 10 17 42 43 20 7 11 21 8 12 22 9 23 24 9 25 26 27 28 13 29 30 31 32 33 34 35 36 37 38 15 16 18 20 17 39 19 19 40 41 1.4822 1.3972 1.506 1.5053 1.4873 1.3924 1.016 1.0157 1.1981 1.5612 1.5458 1.1089 1.5551 1.5408 1.1103 1.5476 1.1093 1.1073 1.5473 1.1077 1.1098 1.1092 1.1066 1.5467 1.1157 1.1025 1.1053 1.1052 1.1042 1.1043 1.1057 1.1051 1.1076 1.1037 1.4324 1.4065 1.4228 1.432 1.4235 1.1003 1.4281 1.4021 1.0948 1.0957 -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 = -0.0001|-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 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 13 5 5 6 17 17 42 2 2 2 7 7 11 2 2 2 8 8 12 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 2 2 2 13 13 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 1 10 10 37 1 1 15 14 14 18 14 14 17 3 3 16 15 15 19 17 17 18 1 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 6 10 10 42 43 43 7 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 10 37 38 37 38 38 15 16 16 18 20 20 17 39 39 16 19 19 19 40 40 18 41 41 120.3397 112.1925 111.9127 116.1762 120.6804 120.8901 118.4251 111.9933 111.5074 106.0346 112.448 107.7462 106.6793 112.3661 112.55 105.1193 112.3619 107.0409 106.8099 112.195 109.0272 109.4928 108.6136 110.7181 106.6199 110.5833 109.5674 109.2681 110.5347 109.9012 106.9072 110.4262 110.1369 109.9014 109.2847 110.5638 106.4497 113.5558 111.9085 110.1473 107.5482 107.0473 106.2555 110.1771 110.0463 112.6345 108.1194 107.4557 108.2655 110.972 112.5638 109.4877 108.3445 108.3365 106.9735 113.9325 109.6575 102.5681 111.3273 109.7081 109.2417 115.3862 123.5305 121.076 117.9929 121.186 120.8179 119.9676 118.73 121.1429 119.8578 120.5553 119.5824 121.6238 118.4641 119.9096 119.7506 120.1158 120.1324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 4 20 15 23 -1 181.3788 -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 14 14 14 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 42 42 43 43 2 2 2 11 11 11 21 21 21 2 2 2 7 7 7 21 21 21 2 2 2 12 12 12 22 22 22 2 2 2 8 8 8 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 1 1 16 16 1 1 15 15 14 14 20 20 14 14 39 39 3 3 16 16 15 15 40 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 10 37 38 15 16 7 11 21 7 11 21 8 12 22 8 12 22 13 29 30 13 29 30 16 19 16 19 9 23 24 9 23 24 9 23 24 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 34 35 36 34 35 36 34 35 36 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 37 38 1 37 38 1 37 38 18 20 18 20 17 39 17 39 19 40 19 40 3 19 3 19 18 41 18 41 17 41 17 -92.017 33.5088 149.4965 -159.4127 21.5631 -53.3962 73.602 -170.6613 79.2619 -153.7398 -38.0032 55.6336 -176.3183 -60.4339 -74.8803 53.1679 169.0522 82.54 -39.4555 -157.42 -146.8138 91.1907 -26.7737 -0.5623 -179.7962 178.6573 -0.5765 52.7906 -67.5641 176.1392 -73.6993 165.9461 49.6494 169.0245 48.6698 -67.6269 173.1799 54.0503 -66.855 -60.0695 -179.1991 59.8956 57.8392 -61.2903 177.8044 -56.1102 -178.193 64.9854 175.7426 53.6597 -63.1619 58.7953 -63.2875 179.8909 44.5419 -77.077 164.082 172.5922 50.9733 -67.8677 -70.3227 168.0584 49.2174 -53.3043 67.4878 -175.543 67.2898 -171.9181 -54.9488 -175.9624 -55.1703 61.799 54.4 -66.8993 176.2486 175.9134 54.614 -62.238 -66.3192 172.3814 55.5294 96.1043 -28.5329 -149.574 -139.5091 95.8537 -25.1873 -25.6782 -150.3154 88.6436 -179.3736 1.2687 -0.3233 -179.681 179.7537 4.2908 0.7829 -174.68 -0.4539 -179.872 178.9062 -0.5119 -179.7166 -0.4753 -4.3654 174.876 178.9513 -0.6534 -0.2846 -179.8893 0.7562 -179.6391 -179.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.19069999999988 AuxInfo=1/0/N:11,12,9,7,8,18,19,10,13,16,20,5,6,15,17,14,4,3,2,1/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,10.3,11.2,14.3,15.3,16.3,17.1/rA:43ONNN1CCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s5;s6;s1s10;s1;s14;s14;s3s16;s15;s17s18;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534286 0.000000 4.868456 4.917297 0.000000 3.458363 6.859307 6.792555 0.000000 4.516349 1.505968 6.095903 7.914262 0.000000 4.560677 1.502928 4.990258 7.604221 2.484580 0.000000 5.495314 2.549953 7.388401 8.700734 1.548115 2.936930 0.000000 5.472524 2.535496 6.484645 8.338728 2.957483 1.546716 2.534066 0.000000 6.197087 2.978552 7.438751 9.274444 2.564259 2.528082 1.532947 1.532722 0.000000 2.451153 1.496597 5.329859 5.615901 2.474409 2.513998 3.169168 3.146039 3.754904 0.000000 5.549409 2.477313 6.016217 9.002894 1.534606 3.066566 2.551076 3.743578 3.195770 3.783444 0.000000 4.383956 2.510068 4.222936 6.969422 3.850281 1.530991 4.383023 2.535732 3.887961 2.969088 4.414311 0.000000 1.459540 2.469872 5.176003 4.842454 3.159323 3.778992 4.182472 4.627101 5.071155 1.534400 4.259312 4.095144 0.000000 1.365063 3.873674 3.690032 3.540724 5.076654 4.647206 6.200040 5.796038 6.700916 3.164360 5.855424 4.127364 2.444226 0.000000 2.333061 5.234122 4.215145 2.577969 6.472597 5.870162 7.526348 6.947437 7.964691 4.404000 7.273942 5.112233 3.698790 1.422815 0.000000 2.446642 3.468229 2.425253 4.874542 4.714355 4.074221 5.984055 5.453035 6.352314 3.331500 5.170789 3.538610 2.889773 1.395676 2.460263 0.000000 3.699719 4.624107 1.397204 5.397282 5.898821 4.933727 7.171909 6.362865 7.370660 4.644554 6.143241 4.114130 4.296329 2.413581 2.819417 1.408595 0.000000 3.626541 6.045361 3.696704 3.502042 7.361464 6.479441 8.485267 7.668626 8.782211 5.456060 7.970868 5.512826 4.869179 2.428995 1.408506 2.819247 2.424397 0.000000 4.163052 5.813953 2.437185 4.833628 7.138337 6.101483 8.351097 7.432853 8.541480 5.571245 7.505387 5.102868 5.121303 2.803101 2.437065 2.457112 1.420606 1.386034 0.000000 2.711246 6.042179 5.634722 1.158151 7.182043 6.754309 8.086415 7.632754 8.609701 4.937196 8.165198 6.067112 4.166321 2.480024 1.419868 3.760631 4.239262 2.453809 3.729865 0.000000 4.183408 2.127747 6.412507 7.548402 1.123048 3.429435 2.173324 3.919489 3.503202 2.557225 2.157667 4.632263 2.729904 4.933930 6.310194 4.768929 6.055257 7.313753 7.224325 6.894164 0.000000 5.338922 2.098481 4.915000 8.474217 2.683185 1.125146 3.247460 2.181974 2.746978 3.429605 2.647896 2.160807 4.492934 5.288089 6.544507 4.464214 5.156236 7.013748 6.436524 7.555326 3.720295 0.000000 5.203053 2.895546 7.806543 8.197004 2.179551 3.424856 1.106702 2.866625 2.169367 2.958367 3.485394 4.681340 3.954818 6.091951 7.333829 6.126919 7.399668 8.414084 8.460402 7.708200 2.406917 4.011595 0.000000 6.367300 3.489029 8.202854 9.604021 2.183489 3.914021 1.105417 3.487489 2.173338 4.157981 2.712396 5.408154 4.979781 7.112245 8.464804 6.865740 8.052767 9.435475 9.274392 9.012313 2.558454 4.014373 1.763727 0.000000 6.334396 3.483125 6.798052 9.033804 3.960453 2.186052 3.490840 1.104774 2.176474 4.127805 4.511130 2.745817 5.612806 6.511112 7.577218 6.078048 6.811579 8.163754 7.842152 8.308042 4.976067 2.532058 3.869835 4.322469 0.000000 5.128975 2.839242 6.835792 7.734589 3.385653 2.190792 2.855791 1.105122 2.178364 2.883878 4.483594 2.795162 4.414531 5.593853 6.636478 5.513603 6.499783 7.467021 7.425366 7.142528 4.135915 3.107026 2.748371 3.871788 1.761253 0.000000 6.883358 3.432865 7.480488 10.069577 2.904671 2.837575 2.174280 2.174531 1.107500 4.507265 2.967215 4.215624 5.730443 7.252443 8.555760 6.708907 7.613361 9.262567 8.866675 9.326410 3.929068 2.595577 3.079020 2.455964 2.472924 3.088310 0.000000 6.957274 3.970808 8.465106 9.872055 3.513742 3.490833 2.172932 2.174650 1.106609 4.512048 4.197994 4.702039 5.862777 7.552725 8.760915 7.315104 8.350151 9.627795 9.464648 9.295226 4.316635 3.778424 2.447669 2.538839 2.532260 2.476918 1.766474 0.000000 3.124883 2.187963 6.433564 5.991593 2.642424 3.029914 2.809533 3.118699 3.498431 1.110626 4.142744 3.668538 2.185340 4.073437 5.198042 4.410377 5.728118 6.347987 6.586055 5.494564 2.632324 3.991678 2.241381 3.761623 4.148208 2.609966 4.427794 4.033047 0.000000 2.408196 2.153522 5.041472 5.139063 3.418173 2.596804 3.978582 3.219657 4.215476 1.117268 4.620555 2.456841 2.165542 2.850274 3.894422 3.111793 4.272595 4.867383 5.038713 4.434691 3.652363 3.627164 3.745879 5.040117 4.008312 2.795385 4.979604 4.905701 1.770929 0.000000 6.288555 3.431095 6.964194 9.740008 2.180614 4.090179 2.853989 4.555196 3.697152 4.583231 1.094473 5.485969 4.919350 6.706340 8.128423 6.089754 7.089343 8.877891 8.445317 8.954113 2.446928 3.676408 3.759587 2.576224 5.322948 5.258286 3.398532 4.544760 4.783418 5.518571 0.000000 5.266161 2.644054 5.220184 8.687069 2.181052 3.356525 3.505993 4.386102 4.126537 3.923433 1.096934 4.441592 4.105273 5.386715 6.785038 4.557117 5.424001 7.369750 6.809052 7.779310 2.545532 2.873376 4.330746 3.758738 5.120410 5.099297 3.905262 5.180336 4.521440 4.696898 1.771926 0.000000 6.210038 2.843775 6.118229 9.616511 2.196265 2.860912 2.785638 3.412471 2.876290 4.282267 1.095689 4.208018 5.010435 6.390835 7.779925 5.588071 6.416613 8.370407 7.798211 8.739930 3.091916 2.138154 3.844988 2.966784 3.954494 4.343850 2.324498 3.874292 4.638997 4.947352 1.766846 1.764769 0.000000 4.074692 2.721141 3.124823 6.631088 4.132651 2.184013 4.986377 3.500735 4.704490 3.202175 4.513321 1.099269 3.954090 3.525926 4.493661 2.681593 3.080296 4.726315 4.149431 5.622850 4.788522 2.524423 5.332543 5.966370 3.773334 3.797587 4.933590 5.616633 4.126180 2.726863 5.604080 4.268742 4.411721 0.000000 3.963360 2.860976 4.686014 6.224747 4.248806 2.199687 4.647301 2.805646 4.241843 2.741510 5.104219 1.097104 3.894959 3.823643 4.651470 3.603652 4.269810 5.177882 5.030608 5.420459 4.882171 3.101949 4.687292 5.736293 3.084707 2.615155 4.798985 4.908828 3.314180 1.893797 6.136904 5.182176 5.031213 1.761441 0.000000 5.435128 3.458929 4.637199 7.819661 4.652576 2.178825 5.005594 2.807078 4.201448 4.016664 5.042630 1.094557 5.188886 5.084917 5.949844 4.420841 4.747707 6.183143 5.664561 6.921161 5.543781 2.479283 5.379096 5.980827 2.565199 3.180028 4.374511 4.909150 4.611810 3.466743 6.099864 5.116738 4.615265 1.769809 1.767442 0.000000 2.107054 2.499825 4.730231 5.470195 3.012276 3.898425 4.327494 4.964351 5.277133 2.220115 3.757722 4.322942 1.104031 2.654216 3.995977 2.675762 4.022787 4.984773 5.011578 4.685071 2.525027 4.356705 4.344383 5.000606 5.932838 4.984887 5.750686 6.183862 2.994072 2.929541 4.377906 3.376113 4.592812 3.992757 4.382736 5.393227 0.000000 1.975117 3.268709 6.225928 4.867545 3.587700 4.619247 4.395701 5.231361 5.480275 2.212233 4.788152 5.060598 1.106518 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4.625774 1.107564 2.645918 3.926356 2.736239 4.040443 4.910235 4.968511 4.594092 2.296245 4.550898 4.152211 4.804942 6.070818 5.046043 5.746249 6.158369 2.765032 3.038194 4.331510 3.413469 4.631846 4.279393 4.801384 5.679866 0.000000 2.031482 3.420213 6.280602 4.894474 3.931500 4.689778 4.723335 5.354427 5.743105 2.182166 5.144909 4.994584 1.103687 3.278514 4.305437 3.968168 5.350962 5.596243 6.035583 4.431987 3.308396 5.473916 4.243895 5.431833 6.359668 4.950220 6.482722 6.423715 2.301568 2.676951 5.703703 5.038466 5.944349 4.813681 4.756685 6.098729 1.802920 0.000000 2.715666 2.265784 2.700128 5.751645 3.097467 3.131761 4.565281 4.587473 5.082567 2.833568 3.237139 3.378899 2.651143 2.162503 3.456467 1.100250 2.203870 3.924284 3.469214 4.655220 3.221013 3.191849 4.950308 5.284971 5.318800 4.950569 5.211636 6.149483 3.851899 3.243922 4.177379 2.571704 3.682810 2.708532 3.998899 4.220316 2.340539 3.740808 0.000000 4.558839 6.996713 4.611991 3.520273 8.032619 7.578864 9.449229 9.045367 9.912226 6.789284 8.177822 6.887012 5.870189 3.436412 2.169729 3.921444 3.442221 1.094815 2.166905 2.691512 7.883855 7.739775 9.588656 10.217135 9.570973 9.143922 10.103483 10.927535 7.798038 6.608407 9.010321 7.298553 8.571407 5.816720 7.107777 7.486742 5.899261 6.446901 5.018772 0.000000 5.321493 6.575707 2.697442 5.723696 7.416967 6.998686 8.906164 8.552799 9.247196 6.908660 7.102119 6.521971 6.257642 3.926891 3.455736 3.458768 2.193188 2.170023 1.095700 4.650972 7.453819 6.796569 9.329229 9.555383 8.985283 8.951028 9.166234 10.334446 7.990676 6.916649 7.893933 6.114853 7.323477 5.441456 7.111857 6.936989 5.985934 7.118063 4.380789 2.498089 0.000000 5.033655 4.137630 1.016034 7.450924 4.526496 4.461857 5.936562 5.900984 6.193911 5.160743 3.733483 4.710963 5.087773 4.042426 4.845053 2.644305 2.101171 4.544669 3.373109 6.259348 4.855748 3.866083 6.658827 6.412258 6.355666 6.607889 5.865711 7.295771 6.111925 5.532763 4.501263 2.794113 3.777311 4.003975 5.653510 5.086274 4.547590 6.152513 2.472939 5.503837 3.710411 0.000000 5.809608 5.679125 1.015746 7.449627 6.214676 5.942865 7.650527 7.438520 7.872601 6.514271 5.469133 5.856962 6.228502 4.547555 4.851822 3.363592 2.103051 4.055876 2.664076 6.265256 6.459232 5.393202 8.322183 8.149753 7.805869 8.097982 7.541821 8.973128 7.542657 6.736269 6.185597 4.489654 5.494276 4.966315 6.740739 6.128464 5.740458 7.254443 3.712618 4.775552 2.479693 1.745445 0.000000 0.5675459 0.1953298 0.1703388 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12458 LenP2D= 39716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.47D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -861.409082141263 -861.504976895762 -0.095894754498 -861.690684166716 -0.185707270954 -860.841716610963 0.848967555752 -861.667526056822 -0.825809445859 -861.781895540824 -0.114369484002 -861.782516751835 -0.000621211011 -861.782724091565 -0.000207339730 -861.782768475023 -0.000044383458 -861.782826271979 -0.000057796955 -861.782825694850 0.000000577129 -861.782826706888 -0.000001012038 -861.782826819141 -0.000000112253 -861.782826890687 -0.000000071545 -861.782826892109 -0.000000001422 -861.782826892259 -0.000000000150 -861.782826892268 -0.000000000009 -861.782826892254 0.000000000014 -861.782826892 18 8.580320199109e+02 -5.165740096727e+03 1.865498455868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14049937e+00 -7.03807828e-01 3.11097954e+00 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000730143 -0.004269205 -0.014180477 0.004317562 0.006124266 -0.007349508 -0.001074284 -0.003866370 -0.005400572 -0.001520612 0.008141178 -0.087522887 -0.007167448 -0.007408320 -0.000638582 -0.000688200 0.001269692 0.007379086 0.002419676 -0.003984397 -0.006354523 0.001271787 0.001689016 0.003717924 0.009384492 0.001390800 0.002281275 0.001154875 0.002744528 0.008802855 -0.001348000 -0.002213064 0.001713453 -0.006886240 -0.002047483 0.002936203 0.000637358 -0.002988306 -0.018157458 -0.006907880 0.004544107 -0.004122124 -0.002941851 0.002081879 0.002746376 0.001715297 -0.003206330 0.000870130 -0.003451617 0.005114784 0.011695537 -0.007109309 0.005021690 -0.008050462 0.001554467 -0.001690090 0.007467304 0.003000735 -0.008367529 0.077238736 0.000807854 0.006290702 0.005534875 0.001158648 0.004824895 -0.008543630 0.000251786 0.001554671 -0.001467444 -0.000256237 -0.001946716 0.000220832 -0.000141960 0.001156435 0.002130653 -0.001784742 -0.000339601 -0.003167677 -0.000753110 0.000666155 0.001102223 0.000806519 -0.000792107 -0.000014535 0.001134607 -0.001493661 -0.000063552 0.000926849 -0.011120892 0.001062494 0.003917013 -0.005942457 -0.000082667 -0.005085654 -0.000317644 -0.000695913 0.003057487 0.002292964 0.004038488 -0.002315379 -0.000520835 0.001187712 0.002116067 0.003898783 -0.003155234 0.003843523 0.003842049 0.004257207 0.003819637 -0.000499640 0.002762634 0.003840285 -0.003086868 0.005471058 0.002707269 -0.000878675 0.001725871 -0.000603346 0.000322437 -0.000709769 -0.004568587 0.003160208 0.004528801 0.008874025 -0.005693703 0.003982190 -0.008843504 0.006542651 0.004823097 0.087522887 0.011279425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.796068480640 -861.796084140183 -0.000015659542 -861.796084075069 0.000000065114 -861.796084218099 -0.000000143030 -861.796084230874 -0.000000012775 -861.796084236645 -0.000000005772 -861.796084237210 -0.000000000565 -861.796084237197 0.000000000013 -861.796084237216 -0.000000000019 -861.796084237 9 8.572834068767e+02 -5.150731222419e+03 1.858471955082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788146 -14.018587 -13.996198 -13.984396 -9.970446 -9.961620 -9.955739 -9.938786 -9.933402 -9.929344 -9.923197 -9.921802 -9.914557 -9.901993 -9.900902 -9.900808 -9.896626 -9.896462 -9.894431 -9.886903 -0.965113 -0.850496 -0.847889 -0.806925 -0.768558 -0.729854 -0.715863 -0.695782 -0.682875 -0.669348 -0.645404 -0.617845 -0.588179 -0.577176 -0.558805 -0.544923 -0.538577 -0.495531 -0.492829 -0.481611 -0.477102 -0.445933 -0.438100 -0.423743 -0.422914 -0.412833 -0.409091 -0.393525 -0.385794 -0.382328 -0.377723 -0.366913 -0.361866 -0.357220 -0.349179 -0.347005 -0.341752 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41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 N 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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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.258504 -0.158376 -0.693971 -0.050864 -0.054242 -0.038959 -0.402215 -0.390999 -0.422835 -0.369055 -0.740313 -0.757431 -0.329970 0.212944 0.253106 -0.541458 0.515429 -0.339551 -0.451058 -0.239587 0.204306 0.201378 0.200717 0.201458 0.200657 0.202155 0.197430 0.216265 0.203976 0.252004 0.222357 0.215787 0.216253 0.255117 0.208374 0.219695 0.213107 0.228594 0.303222 0.251011 0.222738 0.311920 0.309389 0.00000 1.69677724e+00 -1.10751313e+00 3.17445093e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3128 -2.8150 8.0686 9.5722 -115.3762 -121.1918 -142.0026 0.5047 -25.7351 8.5480 10.8140 4.9984 -15.8124 0.5047 -25.7351 8.5480 -29.0572 41.2814 315.6851 13.6879 17.7402 120.4837 77.3365 -32.2186 52.9798 -19.6657 -5410.2322 -1145.5189 -3135.0885 437.1897 -969.0413 501.9937 264.2473 -1306.8949 463.5982 -1155.4271 -1556.2663 -647.1106 147.6234 -263.4439 295.2532 0 -861.7960842 4.24E-9 1.456E-5 8.0399788,3.7161728,-11.7561516,0.3752378,-19.1334499,6.355199 C01 [X(C16H23N3O1)] 1.6967772 -1.1075131 3.1744509 @ 0.000021463 -0.000002581 0.000000038 -0.000047159 -0.000020879 -0.000029068 -0.000002941 0.000007574 0.000000224 0.000009512 -0.000014413 0.000077937 0.000016942 -0.000003247 0.000011218 0.000019227 0.000026352 0.000030528 -0.000000332 -0.000014632 0.000006569 -0.000006231 0.000003950 -0.000002985 0.000005580 0.000003936 -0.000005007 0.000003847 0.000017303 0.000004744 0.000001139 -0.000001045 -0.000004260 0.000000614 0.000016205 0.000003027 -0.000025210 -0.000002291 0.000031247 -0.000002306 -0.000000401 -0.000009092 0.000000468 0.000008888 -0.000000742 0.000028837 -0.000012988 0.000000050 -0.000010484 0.000004847 0.000022160 -0.000002114 0.000008164 -0.000016709 0.000004286 -0.000002992 0.000016839 -0.000009364 0.000009568 -0.000080378 -0.000008548 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AuxInfo=1/0/N:11,12,9,7,8,18,19,10,13,16,20,5,6,15,17,14,4,3,2,1/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,10.3,11.2,14.3,15.3,16.3,17.1/rA:43ONNN1CCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s5;s6;s1s10;s1;s14;s14;s3s16;s15;s17s18;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000232944 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:11,12,9,7,8,18,19,10,13,16,20,5,6,15,17,14,4,3,2,1/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,10.3,11.2,14.3,15.3,16.3,17.1/rA:43ONNN1CCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s5;s6;s1s10;s1;s14;s14;s3s16;s15;s17s18;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12906.inp" -scrdir="/scratch/" chk=000232944-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 000232944 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000442 0.000074 0.081338 0.026154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562543e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.1798603196 246 572 246 74 74 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 43 43 43 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 0 250.19069999999988 AuxInfo=1/0/N:11,12,9,7,8,18,19,10,13,16,20,5,6,15,17,14,4,3,2,1/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,10.3,11.2,14.3,15.3,16.3,17.1/rA:43ONNN1CCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s5;s6;s1s10;s1;s14;s14;s3s16;s15;s17s18;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.406959 0.000000 4.906174 4.692876 0.000000 3.553628 6.900290 6.879051 0.000000 4.438417 1.506016 5.260295 7.985311 0.000000 4.415165 1.505281 5.055649 7.676564 2.499304 0.000000 5.570118 2.542911 6.718163 9.103945 1.561183 2.950186 0.000000 5.527705 2.542778 6.565425 8.800741 2.975837 1.555102 2.541838 0.000000 6.266162 2.987700 7.002545 9.729057 2.580298 2.550394 1.547641 1.547331 0.000000 2.539527 1.487265 5.508289 5.976167 2.480288 2.540277 3.202320 3.229238 3.835965 0.000000 5.313708 2.522770 4.632762 8.743186 1.545751 3.139350 2.582552 3.800997 3.229732 3.799512 0.000000 4.213889 2.533552 5.046273 6.997193 3.877144 1.540816 4.413805 2.572099 3.931472 3.017309 4.485941 0.000000 1.482183 2.538302 5.240695 4.904116 3.250119 3.835474 4.288213 4.732891 5.196449 1.546725 4.333935 4.137810 0.000000 1.397204 3.736115 3.719423 3.597189 4.779495 4.606890 6.120164 5.967584 6.715477 3.391043 5.273640 4.292382 2.498237 0.000000 2.391649 5.142035 4.249341 2.629919 6.210022 5.894155 7.547826 7.267125 8.104968 4.718560 6.637730 5.344383 3.745378 1.432401 0.000000 2.470093 3.249800 2.436994 4.939116 4.160233 4.029769 5.621506 5.517842 6.134902 3.498225 4.290171 3.930535 2.960422 1.406477 2.471793 0.000000 3.754761 4.420591 1.392426 5.486643 5.224872 4.966534 6.715033 6.511897 7.113425 4.874921 4.991463 4.752873 4.370796 2.450475 2.856972 1.423534 0.000000 3.691737 5.929543 3.722493 3.564293 6.947016 6.546366 8.373368 8.025323 8.846131 5.795499 7.088030 5.951743 4.922635 2.447281 1.422779 2.826669 2.447959 0.000000 4.226050 5.653317 2.449472 4.912616 6.551890 6.174274 8.032906 7.717431 8.433146 5.874777 6.404464 5.717730 5.183725 2.831192 2.466235 2.464333 1.428050 1.402134 0.000000 2.773292 6.009717 5.681273 1.198144 7.099959 6.786198 8.315913 8.020108 8.917958 5.265896 7.735383 6.151154 4.201875 2.495303 1.431965 3.783190 4.288874 2.482409 3.772937 0.000000 4.140077 2.102445 5.489346 7.619648 1.108882 3.417372 2.173072 3.917998 3.508487 2.515263 2.145433 4.632550 2.801988 4.600159 6.000507 4.158591 5.300800 6.823334 6.546502 6.792621 0.000000 5.066971 2.090576 4.587870 8.294212 2.684329 1.110303 3.252232 2.159423 2.740421 3.427374 2.726017 2.143918 4.530937 4.994652 6.255281 4.125333 4.802794 6.695666 6.095024 7.309845 3.702858 0.000000 5.389169 2.848922 7.348484 8.826759 2.190231 3.383517 1.109320 2.827164 2.172960 2.960668 3.516114 4.657103 4.045314 6.173170 7.567601 5.923486 7.152206 8.545027 8.382879 8.159023 2.421502 3.970185 0.000000 6.415384 3.488779 7.256290 9.950197 2.194783 3.947884 1.107291 3.509805 2.198589 4.171396 2.748543 5.453881 5.066811 6.924113 8.354540 6.350972 7.371706 9.134155 8.723291 9.152146 2.551971 4.055115 1.777455 0.000000 6.354141 3.489406 7.012597 9.472846 3.979082 2.190706 3.508758 1.107703 2.196288 4.208524 4.571376 2.769270 5.707700 6.693380 7.917773 6.194196 7.052931 8.582840 8.221171 8.689463 4.975824 2.507842 3.842773 4.362399 0.000000 5.318736 2.832430 7.181944 8.471768 3.389987 2.188398 2.837975 1.109821 2.189759 2.971600 4.525481 2.840397 4.515485 5.989039 7.247105 5.796799 6.929129 8.160673 8.040941 7.815552 4.117641 3.081633 2.672362 3.857538 1.781504 0.000000 6.817026 3.416291 6.753482 10.286292 2.892748 2.841322 2.192622 2.181359 1.109235 4.550043 2.972028 4.231616 5.816043 7.065058 8.443017 6.282481 7.080125 9.028173 8.449025 9.389424 3.911508 2.574322 3.093951 2.512632 2.492913 3.098679 0.000000 7.127955 3.987098 8.107764 10.548640 3.534355 3.516687 2.187611 2.195813 1.106578 4.620112 4.221731 4.757046 6.012213 7.689200 9.071084 7.189806 8.202482 9.871109 9.506812 9.803255 4.332065 3.770133 2.474374 2.549679 2.559663 2.508430 1.774847 0.000000 3.366172 2.166799 6.530715 6.660265 2.620959 3.089830 2.836684 3.258140 3.620200 1.115696 4.134275 3.764872 2.162809 4.390961 5.680424 4.558620 5.943301 6.825832 6.950350 6.079451 2.529568 4.018230 2.239786 3.748189 4.297829 2.764671 4.512558 4.194992 0.000000 2.545452 2.134746 5.770103 5.635778 3.405085 2.608786 3.971399 3.275764 4.263248 1.102541 4.641037 2.517082 2.146585 3.412827 4.576024 3.714251 5.033054 5.681659 5.884907 4.998056 3.595583 3.619641 3.683974 5.021399 4.071686 2.854219 5.001320 4.978692 1.774552 0.000000 6.122980 3.474557 5.412341 9.538830 2.188544 4.142468 2.833843 4.564588 3.665223 4.599594 1.105322 5.550381 5.025533 6.135045 7.485602 5.183228 5.838881 7.931820 7.233359 8.555416 2.464286 3.740759 3.760925 2.548659 5.335060 5.250723 3.346427 4.489619 4.749103 5.531580 0.000000 4.904502 2.732645 3.657414 8.157045 2.186800 3.502283 3.536938 4.503961 4.199969 3.932305 1.105229 4.591991 4.136223 4.625308 5.908068 3.513757 4.057601 6.223579 5.460834 7.092683 2.485397 3.049119 4.347473 3.774952 5.252845 5.191816 3.955951 5.240041 4.488408 4.741906 1.789727 0.000000 5.930692 2.871240 4.742931 9.325330 2.218624 2.925038 2.869499 3.490816 2.955463 4.308280 1.104185 4.252942 5.072222 5.804531 7.136461 4.727455 5.279828 7.488925 6.704988 8.287979 3.093517 2.198932 3.917710 3.081843 4.033479 4.412784 2.376278 3.947263 4.681320 4.973221 1.781339 1.790458 0.000000 3.634259 2.696155 4.170938 6.225953 4.117478 2.193528 4.982590 3.530150 4.738761 3.126179 4.574053 1.104294 3.862049 3.430167 4.385786 3.035301 3.754051 4.886228 4.638649 5.297891 4.728760 2.559217 5.257770 5.982692 3.818503 3.806650 4.958911 5.659658 4.091132 2.664822 5.673483 4.410743 4.454722 0.000000 4.109914 2.967103 5.907634 6.699875 4.344497 2.214497 4.699360 2.792552 4.263646 2.921008 5.231865 1.105662 4.084515 4.471417 5.443129 4.448062 5.412164 6.235198 6.239290 6.007599 4.974120 3.085801 4.685807 5.795139 3.012629 2.616819 4.791593 4.928951 3.514669 2.098478 6.251456 5.396261 5.113042 1.791790 0.000000 5.258840 3.462304 5.439176 7.845147 4.652054 2.175212 5.040423 2.877572 4.252976 4.093031 5.052193 1.105127 5.237182 5.209170 6.155684 4.735952 5.332294 6.601289 6.256729 6.995755 5.523192 2.396668 5.383745 6.027425 2.634227 3.303019 4.374338 4.990448 4.766937 3.581490 6.100124 5.200691 4.589871 1.791265 1.776853 0.000000 2.127917 2.631186 4.762410 5.404616 2.942713 4.084624 4.202193 5.066555 5.275458 2.205707 3.754913 4.625773 1.107564 2.645918 3.926355 2.736238 4.040442 4.910234 4.968510 4.594091 2.296246 4.550898 4.152212 4.804941 6.070817 5.046042 5.746249 6.158369 2.765032 3.038195 4.331510 3.413469 4.631846 4.279392 4.801384 5.679866 0.000000 2.031482 3.420213 6.280602 4.894473 3.931500 4.689778 4.723335 5.354427 5.743105 2.182166 5.144909 4.994584 1.103687 3.278514 4.305436 3.968168 5.350961 5.596243 6.035583 4.431986 3.308396 5.473917 4.243895 5.431833 6.359669 4.950220 6.482722 6.423716 2.301569 2.676952 5.703704 5.038466 5.944349 4.813681 4.756686 6.098729 1.802920 0.000000 2.715666 2.265784 2.700128 5.751645 3.097466 3.131760 4.565281 4.587473 5.082567 2.833568 3.237138 3.378898 2.651143 2.162503 3.456466 1.100250 2.203869 3.924284 3.469214 4.655220 3.221014 3.191849 4.950309 5.284971 5.318800 4.950568 5.211636 6.149483 3.851900 3.243923 4.177380 2.571703 3.682810 2.708532 3.998900 4.220316 2.340539 3.740808 0.000000 4.558838 6.996712 4.611991 3.520274 8.032619 7.578863 9.449229 9.045366 9.912225 6.789283 8.177822 6.887012 5.870189 3.436412 2.169729 3.921444 3.442221 1.094815 2.166906 2.691512 7.883855 7.739775 9.588656 10.217135 9.570973 9.143921 10.103483 10.927535 7.798038 6.608407 9.010321 7.298553 8.571407 5.816719 7.107777 7.486742 5.899260 6.446901 5.018772 0.000000 5.321493 6.575707 2.697442 5.723696 7.416967 6.998686 8.906164 8.552799 9.247195 6.908660 7.102119 6.521971 6.257642 3.926890 3.455736 3.458769 2.193189 2.170023 1.095700 4.650971 7.453820 6.796570 9.329229 9.555383 8.985283 8.951027 9.166234 10.334446 7.990677 6.916650 7.893934 6.114854 7.323477 5.441456 7.111857 6.936989 5.985934 7.118063 4.380789 2.498089 0.000000 5.033655 4.137630 1.016033 7.450925 4.526496 4.461857 5.936562 5.900984 6.193911 5.160743 3.733483 4.710963 5.087774 4.042426 4.845053 2.644306 2.101172 4.544669 3.373108 6.259348 4.855748 3.866084 6.658828 6.412258 6.355666 6.607889 5.865711 7.295771 6.111926 5.532763 4.501263 2.794113 3.777311 4.003975 5.653511 5.086275 4.547590 6.152513 2.472940 5.503837 3.710412 0.000000 5.809607 5.679124 1.015746 7.449627 6.214675 5.942865 7.650526 7.438519 7.872600 6.514270 5.469133 5.856962 6.228502 4.547555 4.851822 3.363592 2.103051 4.055876 2.664076 6.265256 6.459232 5.393202 8.322183 8.149752 7.805869 8.097981 7.541820 8.973128 7.542657 6.736269 6.185597 4.489654 5.494276 4.966314 6.740740 6.128464 5.740457 7.254443 3.712617 4.775552 2.479694 1.745445 0.000000 C16H23N3O 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 0 250.19069999999988 AuxInfo=1/0/N:11,12,9,7,8,18,19,10,13,16,20,5,6,15,17,14,4,3,2,1/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,10.3,11.2,14.3,15.3,16.3,17.1/rA:43ONNN1CCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s5;s6;s7s8;s2;s5;s6;s1s10;s1;s14;s14;s3s16;s15;s17s18;s4s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s18;s19;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5675459 0.1953298 0.1703388 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= 13861 NPrTT= 69867 LenC2= 12458 LenP2D= 39716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.47D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -861.438850508640 -861.522466091943 -0.083615583303 -861.673592730026 -0.151126638083 -860.922324169114 0.751268560912 -861.708255707761 -0.785931538647 -861.793643891468 -0.085388183707 -861.795063475529 -0.001419584061 -861.795644327068 -0.000580851539 -861.795715046233 -0.000070719164 -861.795724474103 -0.000009427870 -861.796082695855 -0.000358221752 -861.796083550406 -0.000000854551 -861.796082915736 0.000000634670 -861.796083721220 -0.000000805484 -861.796083747336 -0.000000026116 -861.796083750173 -0.000000002837 -861.796083750318 -0.000000000145 -861.796083750350 -0.000000000032 -861.796083750400 -0.000000000050 -861.796083750 19 8.572834298458e+02 -5.150731345929e+03 1.858471972013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064832. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.99D+02 1.40D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.34D+02 2.35D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.70D-01 8.01D-02. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.27D-04 1.19D-03. 70 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.78D-08 3.66D-05. 6 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.95D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.09D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 594 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.115 -19.203 225.011 11.361 4.221 137.960 372.728 -70.137 487.646 25.075 13.207 218.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4338.600S 2017-12-15T04:35:03.000+01:00 -18.78814 -14.01858 -13.99621 -13.98439 -9.97044 -9.96162 -9.95574 -9.93878 -9.93340 -9.92934 -9.92320 -9.92180 -9.91456 -9.90200 -9.90091 -9.90081 -9.89662 -9.89647 -9.89443 -9.88690 -0.96511 -0.85049 -0.84789 -0.80692 -0.76856 -0.72986 -0.71586 -0.69578 -0.68287 -0.66935 -0.64541 -0.61785 -0.58818 -0.57717 -0.55881 -0.54492 -0.53858 -0.49553 -0.49283 -0.48161 -0.47710 -0.44594 -0.43810 -0.42375 -0.42291 -0.41283 -0.40909 -0.39353 -0.38579 -0.38233 -0.37772 -0.36692 -0.36187 -0.35722 -0.34918 -0.34701 -0.34175 -0.32645 -0.32378 -0.32130 -0.31509 -0.31332 -0.29863 -0.29575 -0.29056 -0.28031 -0.27785 -0.27633 -0.27017 -0.26556 -0.24923 -0.20315 -0.17714 -0.16904 -0.04746 -0.02952 0.01144 0.03190 0.04313 0.05340 0.06682 0.07094 0.07835 0.08542 0.08637 0.09467 0.09762 0.10064 0.11030 0.11577 0.12386 0.12674 0.13007 0.13463 0.13602 0.13919 0.14916 0.15121 0.15683 0.16240 0.16770 0.16925 0.17274 0.17875 0.18332 0.18958 0.19619 0.19811 0.20577 0.21142 0.21320 0.21889 0.22180 0.23029 0.23763 0.24356 0.25312 0.25937 0.26939 0.27504 0.27828 0.28492 0.29302 0.29450 0.30325 0.30834 0.31433 0.31905 0.32193 0.32651 0.33452 0.34152 0.35514 0.36194 0.36462 0.36508 0.37288 0.37815 0.38411 0.39161 0.39705 0.40047 0.40419 0.41232 0.41476 0.41652 0.42996 0.43309 0.43824 0.44373 0.44635 0.45198 0.45793 0.46623 0.47173 0.48207 0.49903 0.50742 0.51780 0.51866 0.52896 0.53319 0.54005 0.57209 0.58118 0.59249 0.61334 0.62378 0.63892 0.65086 0.66217 0.67506 0.69823 0.71854 0.73837 0.76401 0.78596 0.80670 0.81512 0.85636 0.87733 0.87922 0.88996 0.89856 0.90342 0.92166 0.94576 0.95137 0.95744 0.97159 0.97748 0.98351 1.00831 1.02535 1.03179 1.03722 1.06206 1.07430 1.08295 1.09761 1.10505 1.11306 1.11761 1.12725 1.14745 1.14938 1.15823 1.17596 1.17879 1.18977 1.19768 1.21753 1.23073 1.24644 1.27060 1.30814 1.34113 1.35986 1.37717 1.40562 1.41505 1.42366 1.47536 1.48881 1.62232 1.82013 22.27407 22.45471 22.50961 22.53817 22.55823 22.58127 22.59894 22.63308 22.64209 22.65555 22.66089 22.67121 22.67726 22.69439 22.71936 22.79866 31.48485 31.51832 31.55746 41.57074 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 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.258522 -0.158509 -0.693893 -0.050898 -0.054106 -0.038816 -0.402017 -0.390886 -0.423119 -0.368843 -0.740395 -0.757553 -0.330019 0.212994 0.253168 -0.541623 0.515204 -0.339512 -0.450879 -0.239520 0.204255 0.201363 0.200680 0.201440 0.200628 0.202134 0.197483 0.216304 0.203930 0.251941 0.222359 0.215793 0.216259 0.255132 0.208379 0.219703 0.213108 0.228584 0.303295 0.251001 0.222692 0.311904 0.309381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.258522 -0.158509 -0.072608 -0.050898 0.150149 0.162547 0.000102 0.011877 -0.009333 0.087028 -0.085984 -0.074339 0.111673 0.212994 0.253168 -0.238328 0.515204 -0.088511 -0.228188 -0.239520 0.00000 -2.88747261e+00 2.41151268e+00 -1.76635217e-01 2.37114585e+02 -1.92032478e+01 2.25011160e+02 1.13608875e+01 4.22130560e+00 1.37960050e+02 -4.9507 -0.0003 0.0004 0.0008 3.4648 12.0765 16.3781 31.0206 43.1777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2400 30.5712 42.7637 74.2984 86.3548 95.5709 98.6250 143.4712 165.5633 189.3639 199.1657 212.3370 230.8615 253.7511 255.6902 279.0535 297.4012 331.8846 348.0177 363.8409 388.7515 390.6163 405.3124 406.9252 429.5379 446.1260 449.3681 461.0061 491.7076 514.6530 533.7537 558.6964 600.2078 617.7453 636.9950 672.4976 701.6289 724.8736 748.8201 787.5408 805.0961 809.2684 838.8459 845.1121 884.5291 911.7742 917.9230 937.4063 946.2978 952.1784 957.1355 964.6621 1007.5846 1020.3544 1028.7653 1042.2206 1056.2493 1063.6162 1090.7650 1110.6866 1115.0770 1134.4781 1143.1717 1173.0168 1178.4917 1188.2602 1209.4198 1224.2234 1248.8506 1259.4547 1282.2504 1285.5741 1290.1032 1305.5954 1332.7441 1333.2480 1335.8392 1348.0437 1349.7376 1359.9622 1366.1002 1371.3472 1381.9321 1387.5985 1392.5824 1447.0675 1450.0973 1459.4022 1460.4129 1462.6423 1470.5817 1474.6656 1476.5978 1485.9757 1488.4845 1513.3050 1564.7332 1628.9791 1641.3817 2167.0785 2897.6735 2958.5361 2967.9889 2969.8886 2972.1930 2980.9074 2982.4235 2987.4835 2994.2509 3027.2977 3028.5708 3040.3303 3050.2657 3069.6973 3075.0518 3077.1299 3079.7383 3082.8231 3087.3531 3133.1578 3161.3936 3561.8496 3703.4125 4.0234 4.3065 4.2319 4.3620 3.6882 5.4151 7.0273 2.5325 3.7447 2.9471 1.6570 1.3944 1.4295 2.7726 4.4539 2.1828 2.3435 2.4021 2.7797 2.2824 3.1613 1.2727 1.2858 3.1122 2.7497 3.4955 3.1070 3.1007 2.4302 7.0046 5.4675 2.7341 5.7400 2.1015 3.5726 3.1253 5.8396 5.6212 3.8994 2.6848 2.2438 1.5435 2.2625 1.8082 2.1913 1.4589 2.1670 1.8014 1.3696 1.8807 1.9025 1.8086 2.2492 1.4822 1.8780 1.6604 2.1734 1.9524 1.6712 2.5225 2.2348 2.1506 2.3271 2.5293 1.7884 1.5734 1.6050 2.3902 1.2747 1.2777 1.4994 1.2923 1.2267 1.2922 2.2125 1.4344 1.4506 1.4466 1.3656 1.3664 1.3531 1.3211 1.2655 4.7231 1.2221 1.6415 1.1810 1.0913 1.0839 1.5036 1.0764 1.0653 1.0536 1.0569 1.0584 3.2753 7.2320 3.8491 1.3196 12.6203 1.0712 1.0753 1.0659 1.0665 1.0643 1.0386 1.0479 1.0662 1.0631 1.0967 1.0994 1.1035 1.0950 1.0970 1.0949 1.0988 1.0967 1.0988 1.0999 1.0881 1.0969 1.0449 1.1041 0.0006 0.0024 0.0046 0.0142 0.0162 0.0291 0.0403 0.0307 0.0605 0.0623 0.0387 0.0370 0.0449 0.1052 0.1716 0.1001 0.1221 0.1559 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4.9453 0.3206 10.6493 1.6387 49.9783 5.6680 1.4615 2.5320 48.2008 13.5391 18.2923 1.2627 7.4579 6.6732 24.4008 28.4712 2.6218 11.5877 11.4489 14.0544 2.0421 2.4303 26.5180 111.4702 10.8936 11.3573 15.0361 45.6866 9.2229 31.8527 33.5547 3.7415 12.2942 46.4536 17.4748 11.3550 5.5752 89.6513 2.2448 3.0215 2.2650 0.7314 3.5945 7.3843 2.8416 24.8809 9.8887 16.7820 18.2909 13.1887 8.3361 4.5137 29.8784 13.5589 8.4188 12.7871 6.0317 7.4221 55.1607 78.2804 176.7936 308.7282 117.9038 66.7489 7.6847 21.0311 34.9876 27.4730 27.1447 41.4728 18.7573 55.8941 58.7466 39.7478 66.1823 79.9788 38.5419 3.6676 53.1008 32.7290 48.1709 24.6333 11.5965 13.4607 77.2407 27.6814 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.02 0.05 0.01 -0.05 -0.01 0.01 0.04 -0.17 -0.05 0.01 0.18 0.01 0.06 0.03 0.05 -0.11 0.02 -0.02 0.11 0.01 0.02 -0.07 0.00 0.02 0.05 0.04 -0.04 -0.05 -0.11 0.06 0.08 0.13 0.06 -0.24 -0.02 0.02 -0.01 -0.04 -0.02 0.02 0.01 -0.03 0.02 0.04 -0.01 0.03 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