Gaussian 09 GINC-KIMIK2024 CBGUSER 000281671 EM64L-G09RevD.01 25-Apr-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 286.1748999999998 0 1 AuxInfo=1/0/N:22,12,18,10,20,11,17,14,13,8,19,21,9,16,15,7,6,4,5,2,3,1/CRV:3.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:41OO1OOO1NCCC3CCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s10;s9s12;s8;s2s6s7;s1s9;s1s11;s13;s3s16;s18s19;s4s5s14;s3;s8;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s6;s6;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30465.inp" -scrdir="/scratch/" chk=000281671.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 000281671 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 16 17 17 18 18 19 20 22 22 22 16 17 15 19 22 21 38 21 15 36 37 8 9 11 15 10 14 23 13 16 12 24 25 17 26 27 13 28 29 18 21 30 31 19 32 33 20 34 20 35 39 40 41 1.3843 1.4547 1.2159 1.3774 1.4498 1.377 0.9947 1.2095 1.4002 1.0102 1.0041 1.5557 1.5136 1.5456 1.554 1.539 1.5405 1.1209 1.4077 1.4054 1.5353 1.1083 1.1092 1.5248 1.1125 1.1055 1.5049 1.1129 1.1116 1.4027 1.4946 1.1167 1.1166 1.4168 1.1075 1.1041 1.394 1.089 1.4021 1.0898 1.0963 1.0936 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 21 15 15 36 8 8 8 9 9 11 7 7 7 10 10 14 7 7 13 8 8 8 12 12 24 7 7 7 17 17 26 10 10 10 13 13 28 9 9 12 8 8 8 21 21 30 2 2 6 1 1 9 1 1 1 11 11 32 13 13 20 3 3 16 18 18 19 4 4 5 3 3 3 39 39 40 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 22 38 36 37 37 9 11 15 11 15 15 10 14 23 14 23 23 13 16 16 12 24 25 24 25 25 17 26 27 26 27 27 13 28 29 28 29 29 12 18 18 21 30 31 30 31 31 6 7 7 9 19 19 11 32 33 32 33 33 20 34 34 16 20 20 19 35 35 5 14 14 39 40 41 40 41 41 115.856 117.6322 112.8306 118.8149 123.6439 116.0167 108.7742 111.8919 111.2099 110.3881 108.3506 106.1591 109.182 111.3015 109.1998 111.0668 108.5852 107.4379 120.1728 120.4155 119.4109 114.0061 109.4919 109.2978 109.2109 109.6074 104.8233 109.551 109.4491 111.445 109.5469 110.7341 106.0437 115.9666 108.8696 109.1326 108.4271 108.6614 105.2508 122.2362 119.6977 118.0558 111.4667 110.7401 111.0074 110.3439 109.4481 103.5579 118.4819 124.3349 116.9753 123.5135 115.9375 120.4924 110.7495 107.2298 101.448 112.7623 113.2477 110.6717 121.0511 119.9788 118.9686 127.4051 113.1033 119.4448 119.8719 121.2355 118.8926 119.5458 109.8206 130.6304 109.6632 110.4697 101.7993 111.0581 111.7209 111.7662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 17 17 16 16 16 22 22 19 19 19 38 38 36 36 37 37 9 9 9 11 11 11 15 15 15 8 8 11 11 15 15 8 8 8 9 9 9 15 15 15 8 8 9 9 11 11 7 7 7 14 14 14 23 23 23 7 7 7 10 10 10 23 23 23 7 7 16 16 7 7 13 13 8 8 8 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 10 10 28 28 29 29 9 9 12 12 8 8 30 30 31 31 1 1 9 9 13 13 34 34 3 3 16 16 1 1 1 1 1 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 16 16 17 17 17 19 19 22 22 22 21 21 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 9 19 11 32 33 16 20 39 40 41 5 14 2 7 2 7 10 14 23 10 14 23 10 14 23 13 16 13 16 13 16 17 26 27 17 26 27 17 26 27 2 6 2 6 2 6 12 24 25 12 24 25 12 24 25 21 30 31 21 30 31 21 30 31 12 18 12 18 1 19 1 19 13 28 29 13 28 29 13 28 29 1 32 33 1 32 33 1 32 33 9 18 9 18 9 18 20 34 20 34 4 5 4 5 4 5 3 20 3 20 19 35 19 35 18 35 18 35 -18.0793 164.6506 46.7657 -76.6477 167.2547 -17.143 165.3848 68.344 -54.3849 -173.2229 0.0417 179.4669 6.8863 -178.1238 172.2245 -12.7856 -60.8544 62.1114 -179.44 176.9274 -60.1068 58.3419 58.3942 -178.64 -60.1913 36.5925 -143.0761 159.7174 -19.9512 -84.4278 95.9036 168.4944 48.3663 -68.6087 47.2039 -72.9243 170.1008 -70.0141 169.8577 52.8827 -141.3514 43.9824 -21.8501 163.4838 96.7212 -77.9449 53.5621 -69.1039 176.5977 -69.5436 167.7903 53.492 172.5306 49.8646 -64.4338 161.5621 -75.1832 39.2689 -76.5595 46.6952 161.1473 42.0599 165.3146 -80.2333 -2.5721 178.6215 177.0998 -1.7066 4.5376 -178.3113 -175.1335 2.0175 -19.7349 -142.2833 103.3353 103.0846 -19.4638 -133.8452 -142.6018 94.8498 -19.5316 -62.0097 58.1536 -175.1978 58.0587 178.2219 -55.1295 174.673 -65.1638 61.4848 -6.8533 171.9718 115.9281 -65.2468 -130.17 48.6551 0.2777 -179.2843 -178.5782 1.8598 168.078 -12.581 44.5978 -136.0611 -68.7352 110.6059 -0.8624 176.4675 -178.2211 -0.8912 0.8607 -179.1547 -179.5729 0.4117 177.1425 -2.8425 -0.5517 179.4633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14535 NPrTT= 74439 LenC2= 13149 LenP2D= 42652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00151 0.00223 0.00344 0.00565 0.00717 0.00837 0.01156 0.01406 0.01453 0.01536 0.01609 0.01723 0.01946 0.01989 0.02026 0.02055 0.02102 0.02127 0.02264 0.02964 0.03216 0.03531 0.03827 0.03920 0.04332 0.04419 0.04608 0.04767 0.05123 0.05128 0.05182 0.05262 0.05377 0.05810 0.05957 0.07273 0.07948 0.08217 0.08248 0.08629 0.09482 0.09726 0.09884 0.10105 0.10686 0.11112 0.11746 0.12342 0.12928 0.13207 0.15258 0.15468 0.15845 0.15981 0.16000 0.16029 0.16093 0.16203 0.16437 0.17343 0.18889 0.19760 0.22568 0.23106 0.23235 0.23984 0.24445 0.24606 0.24995 0.25200 0.25602 0.26509 0.27058 0.27267 0.27850 0.28677 0.28865 0.29152 0.29818 0.31177 0.31436 0.32037 0.32121 0.32287 0.32378 0.32549 0.32693 0.32738 0.32956 0.33086 0.33141 0.33216 0.33459 0.33556 0.34177 0.34466 0.34833 0.34956 0.35180 0.36777 0.38336 0.38929 0.41669 0.42628 0.44294 0.45471 0.45778 0.46035 0.46727 0.47285 0.47800 0.48554 0.49761 0.54958 0.87095 0.98821 RFO step: Lambda=-6.39760200D-08. 1 2 3 0.00117522 0.00000136 0.00000000 0.00000101 0.00000005 0.00000005 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 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 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 2.66458 2.79272 2.38940 2.66148 2.79284 2.64792 1.88296 2.36656 2.62259 1.92790 1.92367 2.96110 2.90381 2.95249 2.97145 2.93040 2.92770 2.09523 2.68762 2.68917 2.92022 2.08992 2.08816 2.89714 2.08831 2.09056 2.88740 2.09178 2.09695 2.67324 2.86492 2.08289 2.09380 2.69190 2.08978 2.08280 2.65999 2.07192 2.66292 2.06807 2.08316 2.09263 2.08060 2.04964 2.04389 1.90729 2.05280 2.15133 2.07551 1.91965 1.97682 1.92296 1.89868 1.89601 1.84698 1.88593 1.97253 1.91392 1.95057 1.89243 1.84687 2.11270 2.08715 2.08332 1.94655 1.89330 1.92262 1.91472 1.92410 1.86029 1.92094 1.91942 1.93623 1.88608 1.91380 1.88636 1.99638 1.90655 1.91317 1.90980 1.89028 1.84125 2.13066 2.08356 2.06800 1.95440 1.96040 1.93286 1.91266 1.84651 1.85081 2.10427 2.14635 2.03005 2.16109 2.01356 2.10773 1.93952 1.88977 1.82185 1.94983 1.94842 1.90938 2.11145 2.08331 2.08838 2.15676 2.04625 2.07800 2.10184 2.12484 2.05650 2.12531 1.94378 2.21372 1.93729 1.92665 1.83111 1.91823 1.93064 1.91844 -0.16529 3.01912 0.65685 -1.49076 2.75954 -1.00256 2.21072 1.12650 -1.00495 -3.07085 -0.01875 3.09546 0.03011 3.09774 3.08027 -0.13528 -1.00682 1.16094 -3.06639 -3.13548 -0.96773 1.08813 1.08284 -3.03259 -0.97673 0.50291 -2.63448 2.67736 -0.46003 -1.60305 1.54274 3.07419 0.99819 -1.08773 0.93385 -1.14215 3.05512 -1.10058 3.10660 1.02069 -2.40713 0.81038 -0.30321 2.91430 1.73302 -1.33265 1.11120 -0.99945 -3.02952 -1.06968 3.10285 1.07279 -3.09870 1.07384 -0.95623 3.00134 -1.12085 0.94489 -1.14989 1.01109 3.07683 0.90663 3.06761 -1.14983 -0.05614 3.13326 3.08126 -0.01252 0.07255 -3.11407 -3.06491 0.03165 -0.65977 -2.80683 1.46685 1.43833 -0.70873 -2.71824 -2.80139 1.33474 -0.67478 -1.05742 1.05528 -3.08356 1.03888 -3.13161 -0.98727 3.09119 -1.07930 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0.00002 0.00006 0.00041 0.00044 0.00039 0.00043 0.00043 0.00046 0.00007 0.00004 0.00003 0.00000 -0.00239 -0.00219 -0.00242 -0.00222 -0.00265 -0.00245 0.00011 0.00014 0.00006 0.00008 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00015 0.00011 -0.00009 0.00014 0.00012 0.00015 0.00004 0.00002 0.00006 -0.00001 0.00000 0.00007 -0.00001 -0.00017 0.00019 -0.00002 0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00005 0.00000 0.00003 0.00003 -0.00001 0.00005 -0.00001 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00015 0.00008 -0.00013 0.00001 0.00006 0.00011 -0.00023 -0.00001 -0.00006 0.00013 0.00002 -0.00006 0.00003 0.00007 -0.00002 -0.00004 0.00001 -0.00009 0.00009 -0.00005 -0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00021 0.00015 0.00004 0.00003 -0.00005 0.00004 0.00000 0.00005 -0.00004 -0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00002 -0.00011 0.00009 -0.00030 0.00010 -0.00007 0.00029 0.00008 0.00013 -0.00020 0.00002 0.00010 -0.00011 -0.00007 -0.00001 -0.00003 0.00001 0.00010 0.00000 -0.00002 0.00007 -0.00005 0.00001 -0.00007 0.00007 0.00001 -0.00003 0.00003 -0.00007 0.00013 -0.00005 -0.00004 -0.00001 -0.00007 0.00000 0.00010 0.00002 0.00052 0.00029 -0.00011 -0.00007 -0.00004 -0.00010 -0.00012 0.00027 0.00030 0.00032 -0.00019 0.00007 0.00014 0.00038 -0.00039 -0.00015 0.00014 0.00021 0.00014 0.00004 0.00011 0.00003 -0.00004 0.00002 -0.00005 -0.00021 -0.00027 -0.00004 -0.00010 0.00008 0.00002 0.00058 0.00058 0.00041 0.00044 0.00044 0.00027 0.00045 0.00045 0.00028 0.00209 0.00185 0.00198 0.00174 0.00201 0.00177 0.00004 0.00004 -0.00001 0.00006 0.00006 0.00001 0.00008 0.00007 0.00003 0.00061 0.00073 0.00096 0.00064 0.00076 0.00099 0.00064 0.00076 0.00099 0.00003 0.00007 0.00009 0.00013 -0.00042 -0.00018 -0.00048 -0.00024 -0.00022 -0.00025 -0.00031 -0.00025 -0.00028 -0.00033 -0.00019 -0.00021 -0.00027 -0.00033 -0.00039 -0.00031 -0.00025 -0.00031 -0.00023 -0.00021 -0.00027 -0.00019 0.00019 0.00016 0.00025 0.00021 0.00027 0.00023 0.00004 0.00010 0.00007 0.00013 -0.00358 -0.00331 -0.00370 -0.00342 -0.00405 -0.00377 0.00039 0.00040 0.00017 0.00018 -0.00010 -0.00004 -0.00016 -0.00010 0.00000 -0.00005 -0.00001 -0.00006 2.66443 2.79283 2.38931 2.66163 2.79296 2.64806 1.88299 2.36658 2.62265 1.92789 1.92367 2.96117 2.90379 2.95232 2.97164 2.93038 2.92782 2.09523 2.68762 2.68918 2.92021 2.08991 2.08816 2.89710 2.08831 2.09054 2.88743 2.09177 2.09694 2.67320 2.86489 2.08284 2.09380 2.69193 2.08981 2.08279 2.66004 2.07191 2.66285 2.06806 2.08314 2.09263 2.08059 2.04962 2.04387 1.90714 2.05288 2.15120 2.07553 1.91970 1.97693 1.92273 1.89867 1.89595 1.84712 1.88595 1.97246 1.91395 1.95064 1.89242 1.84683 2.11271 2.08706 2.08341 1.94649 1.89329 1.92262 1.91476 1.92409 1.86033 1.92073 1.91958 1.93627 1.88611 1.91375 1.88640 1.99639 1.90660 1.91314 1.90979 1.89023 1.84129 2.13065 2.08355 2.06802 1.95430 1.96049 1.93256 1.91276 1.84645 1.85110 2.10435 2.14648 2.02985 2.16111 2.01366 2.10762 1.93945 1.88976 1.82182 1.94984 1.94852 1.90938 2.11142 2.08339 2.08834 2.15677 2.04617 2.07806 2.10184 2.12481 2.05653 2.12524 1.94391 2.21367 1.93725 1.92664 1.83103 1.91823 1.93074 1.91846 -0.16478 3.01942 0.65675 -1.49083 2.75950 -1.00266 2.21060 1.12677 -1.00466 -3.07053 -0.01894 3.09553 0.03025 3.09812 3.07989 -0.13543 -1.00667 1.16115 -3.06625 -3.13544 -0.96762 1.08817 1.08279 -3.03257 -0.97678 0.50270 -2.63475 2.67732 -0.46013 -1.60297 1.54276 3.07477 0.99877 -1.08732 0.93429 -1.14171 3.05539 -1.10013 3.10705 1.02096 -2.40503 0.81223 -0.30123 2.91604 1.73503 -1.33089 1.11124 -0.99941 -3.02952 -1.06962 3.10291 1.07280 -3.09862 1.07391 -0.95620 3.00195 -1.12013 0.94584 -1.14925 1.01186 3.07783 0.90726 3.06837 -1.14884 -0.05611 3.13333 3.08135 -0.01239 0.07213 -3.11425 -3.06539 0.03141 -0.66000 -2.80708 1.46654 1.43808 -0.70900 -2.71858 -2.80158 1.33453 -0.67505 -1.05775 1.05489 -3.08387 1.03863 -3.13192 -0.98750 3.09097 -1.07957 1.06485 0.12794 -3.06109 2.27330 -0.91573 -2.01108 1.08307 -0.01199 3.13948 -3.10745 0.04401 2.70077 -0.46963 0.51314 -2.65726 -1.47557 1.63722 0.00590 3.07459 -3.09451 -0.02582 0.01773 -3.12779 -3.13377 0.00390 3.07450 -0.06332 0.00122 -3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.008160 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444074e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 16 17 17 18 18 19 20 22 22 22 16 17 15 19 22 21 38 21 15 36 37 8 9 11 15 10 14 23 13 16 12 24 25 17 26 27 13 28 29 18 21 30 31 19 32 33 20 34 20 35 39 40 41 1.41 1.4778 1.2644 1.4084 1.4779 1.4012 0.9964 1.2523 1.3878 1.0202 1.018 1.5669 1.5366 1.5624 1.5724 1.5507 1.5493 1.1087 1.4222 1.423 1.5453 1.1059 1.105 1.5331 1.1051 1.1063 1.5279 1.1069 1.1097 1.4146 1.516 1.1022 1.108 1.4245 1.1059 1.1022 1.4076 1.0964 1.4092 1.0944 1.1024 1.1074 1.101 -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|-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 16 19 21 15 15 36 8 8 8 9 9 11 7 7 7 10 10 14 7 7 13 8 8 8 12 12 24 7 7 7 17 17 26 10 10 10 13 13 28 9 9 12 8 8 8 21 21 30 2 2 6 1 1 9 1 1 1 11 11 32 13 13 20 3 3 16 18 18 19 4 4 5 3 3 3 39 39 40 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 22 38 36 37 37 9 11 15 11 15 15 10 14 23 14 23 23 13 16 16 12 24 25 24 25 25 17 26 27 26 27 27 13 28 29 28 29 29 12 18 18 21 30 31 30 31 31 6 7 7 9 19 19 11 32 33 32 33 33 20 34 34 16 20 20 19 35 35 5 14 14 39 40 41 40 41 41 117.4359 117.1063 109.2794 117.6168 123.2622 118.9181 109.9876 113.2636 110.1773 108.7865 108.6336 105.8243 108.0559 113.0175 109.6597 111.7591 108.4285 105.8178 121.049 119.5851 119.3655 111.5289 108.4783 110.158 109.7055 110.243 106.5865 110.062 109.9748 110.9378 108.0647 109.6526 108.0807 114.3843 109.2374 109.6166 109.4233 108.3049 105.4957 122.0777 119.3793 118.4879 111.9791 112.3224 110.7445 109.5874 105.7974 106.0437 120.5659 122.9767 116.3131 123.8215 115.3684 120.7642 111.1261 108.2757 104.3843 111.717 111.6361 109.3995 120.9769 119.3651 119.6556 123.5735 117.2412 119.0605 120.4265 121.7446 117.8285 121.7714 111.3705 126.8368 110.9985 110.3889 104.9148 109.9064 110.6177 109.9184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 16 16 16 22 22 19 19 19 38 38 36 36 37 37 9 9 9 11 11 11 15 15 15 8 8 11 11 15 15 8 8 8 9 9 9 15 15 15 8 8 9 9 11 11 7 7 7 14 14 14 23 23 23 7 7 7 10 10 10 23 23 23 7 7 16 16 7 7 13 13 8 8 8 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 10 10 28 28 29 29 9 9 12 12 8 8 30 30 31 31 1 1 9 9 13 13 34 34 3 3 16 1 1 1 1 1 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 16 16 17 17 17 19 19 22 22 22 21 21 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 9 19 11 32 33 16 20 39 40 41 5 14 2 7 2 7 10 14 23 10 14 23 10 14 23 13 16 13 16 13 16 17 26 27 17 26 27 17 26 27 2 6 2 6 2 6 12 24 25 12 24 25 12 24 25 21 30 31 21 30 31 21 30 31 12 18 12 18 1 19 1 19 13 28 29 13 28 29 13 28 29 1 32 33 1 32 33 1 32 33 9 18 9 18 9 18 20 34 20 34 4 5 4 5 4 5 3 20 3 20 19 35 19 35 18 35 18 -9.4707 172.9829 37.635 -85.4143 158.1103 -57.4424 126.665 64.5436 -57.5797 -175.9469 -1.0746 177.3568 1.7251 177.4877 176.4866 -7.7508 -57.6863 66.5169 -175.6909 -179.65 -55.4468 62.3454 62.0419 -173.7548 -55.9627 28.8147 -150.9446 153.4015 -26.3579 -91.848 88.3926 176.1383 57.1919 -62.3223 53.5059 -65.4404 175.0453 -63.0585 177.9952 58.481 -137.9182 46.4314 -17.3727 166.9769 99.295 -76.3555 63.6669 -57.2643 -173.5786 -61.2883 177.7805 61.4662 -177.5424 61.5264 -54.7878 171.9644 -64.2201 54.1381 -65.8841 57.9314 176.2896 51.9459 175.7614 -65.8804 -3.2167 179.5228 176.5431 -0.7173 4.157 -178.4231 -175.6064 1.8135 -37.802 -160.8194 84.044 82.4101 -40.6072 -155.7438 -160.5079 76.4748 -38.6618 -60.5855 60.4631 -176.6752 59.5233 -179.428 -56.5663 177.112 -61.8394 61.0224 7.3195 -175.3965 130.2363 -52.4798 -115.2421 62.0419 -0.6893 179.8731 -178.0483 2.5141 154.9481 -26.7182 29.6127 -152.0536 -84.3119 94.0218 0.3158 176.1378 -177.3121 -1.4901 1.0214 -179.2068 -179.5426 0.2292 176.1558 -3.6248 0.0706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1748999999998 AuxInfo=1/0/N:22,12,18,10,20,11,17,14,13,8,19,21,9,16,15,7,6,4,5,2,3,1/CRV:3.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:41OO1OOO1NCCC3CCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s10;s9s12;s8;s2s6s7;s1s9;s1s11;s13;s3s16;s18s19;s4s5s14;s3;s8;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s6;s6;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733553 0.000000 2.862990 5.403133 0.000000 6.482550 7.259748 7.785019 0.000000 6.739496 6.446786 8.536343 2.236405 0.000000 4.879133 2.250125 7.104984 6.509226 5.120677 0.000000 2.941477 2.454552 5.037526 4.903176 4.376227 2.519809 0.000000 4.279195 3.638838 6.142438 3.707411 2.903243 2.937587 1.555742 0.000000 2.457577 2.787957 3.756799 5.209404 5.213288 3.763543 1.513588 2.495393 0.000000 5.218404 3.800045 6.576307 4.273246 3.380122 3.326737 2.522370 1.539027 2.938136 0.000000 2.452063 3.269496 5.129020 5.180444 4.809384 3.138134 1.545623 2.569517 2.511954 3.910324 0.000000 5.004240 3.910019 5.685398 4.835332 4.561344 4.277227 2.971970 2.578427 2.550767 1.535287 4.442714 0.000000 3.720434 3.460616 4.185676 5.192842 5.288357 4.428148 2.532680 2.860157 1.407725 2.577797 3.808294 1.504890 0.000000 4.457543 4.929673 6.084380 2.350683 2.459889 4.407189 2.556335 1.540525 2.993751 2.538956 3.051258 3.163615 3.264105 0.000000 3.696539 1.215950 5.731720 6.234481 5.294310 1.400230 1.553958 2.566008 2.487314 2.981246 2.478028 3.489566 3.264042 3.935169 0.000000 1.384281 3.368762 2.505087 6.019608 6.320783 4.708437 2.533760 3.731326 1.405396 4.338689 2.811420 3.826934 2.428972 3.950731 3.373372 0.000000 1.454664 3.251042 4.287710 6.468010 6.305922 3.908425 2.508232 3.893801 2.824948 5.025807 1.524775 5.220218 4.229448 4.348002 3.003039 2.405960 0.000000 4.173437 4.415348 3.616461 6.015744 6.456540 5.727993 3.818831 4.222835 2.430154 3.856000 4.917377 2.493544 1.402664 4.371593 4.484675 2.793028 5.042881 0.000000 2.374693 4.356535 1.377424 6.755608 7.339489 5.961285 3.838672 4.870867 2.450128 5.210798 4.215980 4.319337 2.815933 4.921887 4.579960 1.416786 3.676205 2.419949 0.000000 3.664290 4.794367 2.319249 6.750853 7.391829 6.383707 4.332675 5.060682 2.819262 5.007723 5.088673 3.790382 2.434706 5.092566 5.026867 2.434402 4.831833 1.393994 1.402125 0.000000 5.903162 6.139276 7.522514 1.376994 1.209486 5.194930 3.859726 2.508459 4.448640 3.168910 4.263991 4.051418 4.534897 1.494623 5.050871 5.444524 5.674763 5.601710 6.374686 6.437463 0.000000 2.586148 5.523960 1.449757 8.418937 9.046835 7.187280 5.319680 6.607845 4.333682 7.269455 5.038164 6.606906 5.114556 6.628809 5.891460 2.936722 3.866894 4.825671 2.418971 3.643986 8.082269 0.000000 4.940599 4.004214 7.087220 3.941077 2.557642 2.630202 2.196262 1.120854 3.467420 2.173592 2.799460 3.522097 3.940961 2.159727 2.806690 4.620056 4.251275 5.322261 5.858503 6.142021 2.596613 7.409592 0.000000 5.630326 3.409565 7.100436 5.249863 4.010341 2.728452 2.830550 2.176078 3.441317 1.108326 4.227971 2.169171 3.180406 3.486915 2.674592 4.821696 5.261563 4.442111 5.741843 5.575795 4.044561 7.703712 2.434014 0.000000 6.164497 4.878590 7.459265 3.840854 2.807418 4.132281 3.488108 2.174232 3.918757 1.109213 4.731738 2.174947 3.428563 2.724011 4.010810 5.292125 5.969628 4.570386 6.102990 5.794295 2.807416 8.213187 2.526879 1.757208 0.000000 2.694446 4.285047 5.184785 4.440160 4.444703 4.066684 2.184421 2.720806 2.865182 4.177439 1.112501 4.680753 4.045755 2.593573 3.453447 3.061039 2.167418 5.065605 4.343575 5.197165 3.737593 5.156669 3.000771 4.726945 4.830495 0.000000 3.410675 3.572368 6.177044 5.519995 4.780710 2.811704 2.204692 2.908518 3.476245 4.277103 1.105550 5.098164 4.693540 3.548774 2.666143 3.876341 2.177332 5.895379 5.289154 6.148485 4.485841 5.971548 2.692518 4.414166 5.007966 1.771928 0.000000 5.639712 3.911044 6.127403 5.871559 5.410436 4.462283 3.659476 3.432961 3.229796 2.168158 5.192268 1.112920 2.135907 4.230368 3.742478 4.428512 5.836833 2.807996 4.792103 4.123780 5.045327 7.068922 4.241600 2.287626 2.743759 5.588297 5.785025 0.000000 5.677408 5.008018 6.067829 4.465510 4.528519 5.282446 3.835205 3.184304 3.311250 2.170558 5.193879 1.111555 2.137928 3.304713 4.548470 4.461868 6.026185 2.696444 4.759511 4.032569 3.946406 7.123826 4.115391 2.974553 2.299458 5.228311 5.882886 1.767754 0.000000 4.434440 5.160364 5.528527 2.522720 3.233283 5.061233 2.944999 2.199680 2.795843 2.700339 3.629370 2.754121 2.716905 1.116679 4.350072 3.675147 4.676162 3.578711 4.365677 4.322155 2.154379 6.279296 3.091269 3.772298 2.894568 3.170255 4.347128 3.866598 2.648770 0.000000 3.919730 5.120448 5.765522 2.691040 3.110484 4.687985 2.669833 2.203035 3.121420 3.493252 2.571262 4.023788 3.757359 1.116613 4.157028 3.726709 3.787023 4.768925 4.764341 5.206763 2.142910 6.125399 2.652412 4.346255 3.807939 1.778624 3.111270 5.088017 4.235972 1.754540 0.000000 2.072912 2.576004 4.570821 7.276162 6.881233 3.552751 2.774540 4.277603 3.111765 5.201382 2.204131 5.371025 4.429194 5.036896 2.660882 2.785144 1.107489 5.231708 3.959886 5.048125 6.360887 4.100179 4.580600 5.219245 6.224656 3.112910 2.592767 5.794011 6.301883 5.362129 4.648787 0.000000 1.993170 4.262667 4.711109 6.935236 6.877313 4.741790 3.497860 4.747182 3.842684 6.001114 2.207503 6.253304 5.244366 5.012106 4.009561 3.246476 1.104133 5.985401 4.367565 5.634830 6.243185 4.008770 4.985186 6.265690 6.885453 2.520739 2.574598 6.916804 7.003755 5.393913 4.259707 1.819060 0.000000 5.261855 5.190843 4.463335 6.358781 6.830669 6.423333 4.693817 4.861437 3.418182 4.196358 5.898038 2.682598 2.163319 4.973900 5.272259 3.882018 6.110172 1.089010 3.400884 2.144682 6.027618 5.761352 5.944759 4.759906 4.733208 6.021993 6.835372 2.753669 2.569606 4.096937 5.518105 6.266568 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2.392899 7.174971 5.832880 4.472266 6.210893 4.758147 6.263574 5.123191 5.928425 3.277382 7.046057 7.252813 7.686876 6.772934 7.976868 7.750034 1.969325 10.217201 4.607792 5.768429 4.189379 5.701264 6.421256 5.924395 4.392238 3.455791 3.664895 8.379742 8.182690 6.891347 8.538802 8.102734 6.520264 0.000000 2.286088 4.770463 2.137060 9.028854 9.270689 6.489864 5.060077 6.534756 4.283249 7.152698 4.710687 6.705208 5.239723 6.931988 5.300721 2.927666 3.396501 5.156183 2.800939 4.111530 8.447515 1.102363 7.221438 7.179364 8.229111 4.960283 5.552519 7.199080 7.312309 6.612994 6.731346 3.501076 3.583905 6.155994 4.519809 6.902590 7.135858 10.012977 0.000000 3.472812 4.878228 2.133267 9.619970 9.876050 6.980120 5.649752 7.050473 4.585829 7.290046 5.772778 6.591026 5.137632 7.585124 5.694009 3.412693 4.652254 4.714916 2.744270 3.590351 9.061312 1.107374 7.845922 7.211558 8.372436 6.117908 6.675724 6.822199 7.249463 7.141153 7.632944 4.549305 5.124650 5.537135 3.723079 7.287616 7.749202 10.595767 1.809077 0.000000 3.841067 6.271683 2.057675 10.046558 10.583287 8.147980 6.544345 7.918418 5.490782 8.382321 6.324336 7.658383 6.135328 8.161906 6.882034 4.111610 5.123938 5.635081 3.337530 4.320522 9.650966 1.101005 8.722998 8.477368 9.436853 6.415747 7.243943 8.050243 8.144502 7.646474 8.019481 5.298371 5.266584 6.466811 4.277989 8.562578 8.803090 11.042374 1.811680 1.808099 0.000000 0.4422941 0.2088490 0.1819055 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= 249 250 250 250 250 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 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= 14535 NPrTT= 74439 LenC2= 13079 LenP2D= 42291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1050.21088701122 -1050.17541251377 0.035474497442 -1050.51033135136 -0.334918837589 -1050.43971859287 0.070612758497 -1050.62302078159 -0.183302188726 -1050.64495608961 -0.021935308019 -1050.64578551088 -0.000829421268 -1050.64599302843 -0.000207517552 -1050.64600708419 -0.000014055758 -1050.64621464065 -0.000207556456 -1050.64621292217 0.000001718480 -1050.64621571390 -0.000002791735 -1050.64621580147 -0.000000087568 -1050.64621586931 -0.000000067843 -1050.64621587572 -0.000000006405 -1050.64621587593 -0.000000000213 -1050.64621587597 -0.000000000040 -1050.64621587595 0.000000000025 -1050.64621588 18 1.046771659159e+03 -6.353242760752e+03 2.307179101064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34482766e+00 7.89880857e-01 6.02482106e-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 8 8 8 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 0.000002156 0.004510617 0.009160715 0.060845906 -0.000569421 -0.036454600 0.004064581 -0.003466755 0.002362279 0.006646571 -0.024073919 0.018600951 -0.048256724 0.040973838 -0.028601966 -0.000116554 -0.007028566 0.004628346 -0.007197307 0.002659927 -0.000845291 -0.003138079 0.006870479 0.001022704 0.000359971 -0.002041601 -0.001386202 -0.013960299 0.005111731 -0.006848569 -0.003278082 0.003019829 0.008133611 -0.004560104 -0.008855062 -0.009107558 -0.001226044 -0.001304064 -0.001535794 0.015994585 -0.000214715 -0.003775250 -0.054695271 0.011015883 0.023998124 0.006391486 -0.012506009 -0.004639239 0.005113486 0.008756330 0.007384866 0.000809610 -0.004906905 -0.002290874 -0.005771810 -0.010691890 -0.006659919 -0.002464296 -0.002295055 -0.003702526 0.032660110 -0.028912538 0.021715509 0.013593002 -0.005964592 0.008891280 0.003678564 -0.006320215 0.000529554 0.000995097 0.001084127 0.002705596 0.001295623 0.001486486 0.000461584 0.005712428 0.003778176 -0.002344994 0.000752137 0.000910647 -0.002215543 -0.001715458 -0.000700547 0.002530348 0.002407452 0.001089923 -0.000589567 -0.006371909 0.005249509 0.001437843 -0.008446092 -0.003540243 -0.002821321 -0.003376384 0.003147527 0.001381136 -0.004831500 0.005711391 -0.002712001 -0.002586260 -0.003477419 -0.002936588 0.002869065 -0.000922422 0.001018888 0.005962149 0.005212628 -0.006794134 -0.010975028 -0.002600109 0.008746115 -0.000058078 0.003763421 -0.002633059 0.004195554 0.004337189 0.002470798 0.002469856 0.006692475 -0.001217699 0.006205889 0.005009912 0.002932446 0.060845906 0.012715603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.66717633898 -1050.66724811650 -0.000071777524 -1050.66724779206 0.000000324440 -1050.66724852998 -0.000000737921 -1050.66724871429 -0.000000184303 -1050.66724872655 -0.000000012267 -1050.66724872739 -0.000000000832 -1050.66724872743 -0.000000000043 -1050.66724872750 -0.000000000069 -1050.66724873 9 1.045707854088e+03 -6.304711958567e+03 2.283627429000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821717 -18.786461 -18.778616 -18.763857 -18.740558 -14.031462 -10.050299 -10.011770 -9.956651 -9.955388 -9.944690 -9.943226 -9.930148 -9.926670 -9.922426 -9.920717 -9.910128 -9.906204 -9.901130 -9.901042 -9.892967 -9.889638 -1.027917 -0.966711 -0.954700 -0.947362 -0.933983 -0.836962 -0.793574 -0.759727 -0.729513 -0.705124 -0.690690 -0.665938 -0.636843 -0.610456 -0.601016 -0.587841 -0.559368 -0.554516 -0.536246 -0.516698 -0.498713 -0.485953 -0.466905 -0.463913 -0.449627 -0.445824 -0.440531 -0.425457 -0.418007 -0.407302 -0.400819 -0.393495 -0.390264 -0.383998 -0.380654 -0.371380 -0.369918 -0.364292 -0.356311 -0.349133 -0.345732 -0.342565 -0.340960 -0.326894 -0.317321 -0.313711 -0.304262 -0.302506 -0.287085 -0.282214 -0.279687 -0.265385 -0.256754 -0.245384 -0.239049 -0.221581 -0.208325 -0.197129 -0.172769 -0.063333 -0.037282 -0.026371 -0.018051 0.027506 0.034077 0.041304 0.066575 0.072772 0.084523 0.090222 0.092272 0.097989 0.108482 0.116984 0.121143 0.125137 0.129332 0.131277 0.137679 0.146118 0.149045 0.151354 0.159259 0.163524 0.167562 0.170138 0.178103 0.180348 0.187889 0.190230 0.191271 0.198366 0.202171 0.211378 0.212348 0.215735 0.225540 0.230927 0.238881 0.246974 0.250923 0.259380 0.266795 0.279885 0.285128 0.290529 0.302679 0.309109 0.313493 0.316654 0.319545 0.329940 0.336909 0.344436 0.349907 0.357663 0.363747 0.369488 0.378021 0.379125 0.388543 0.390362 0.399043 0.400652 0.404132 0.420952 0.422718 0.430844 0.436288 0.439882 0.455083 0.461717 0.465917 0.469977 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85936 0.94343 0.90415 1.19537 1.02188 1.21405 0.38343 0.20624 0.39511 1.13252 0.85915 0.97316 0.86052 1.06568 1.22113 1.09106 0.27152 0.42232 0.33402 1.13232 0.85942 0.94160 0.90827 1.01558 1.15508 1.25760 0.22576 0.34615 0.44848 1.13239 0.85934 0.95650 0.88864 1.10010 1.11527 1.22533 0.31125 0.34877 0.47021 1.13254 0.85916 0.97667 0.85364 1.16299 1.16095 1.05186 0.29694 0.38062 0.36493 1.15913 0.83125 0.82425 0.73439 1.01180 1.03910 1.08957 0.23140 0.31011 0.38310 1.17433 0.81374 0.71277 0.62692 0.87656 0.85985 0.85253 -0.03045 -0.00401 -0.01464 1.17433 0.81402 0.71488 0.65712 0.86646 0.88453 0.85933 0.04427 0.10400 0.00329 1.17427 0.81373 0.73674 0.44965 0.87634 0.88310 0.85789 -0.04455 -0.00044 0.14047 1.17426 0.81413 0.71606 0.67961 0.91461 0.88232 0.87162 0.20994 0.11034 0.12182 1.17425 0.81412 0.72036 0.66004 0.87971 0.91736 0.87867 0.10699 0.21316 0.14246 1.17424 0.81416 0.71959 0.66249 0.86806 0.89330 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0.51566 0.26396 0.51660 0.24936 0.51214 0.23753 0.48726 0.17861 0.49304 0.19078 0.47263 0.14817 0.50954 0.23657 0.51267 0.27386 0.51465 0.26103 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 O O O 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 -0.255346 -0.231080 -0.290251 -0.407816 -0.240295 -0.614115 0.132385 -0.122245 0.112813 -0.494696 -0.507121 -0.576202 0.329044 -0.564159 0.149257 0.077189 -0.352288 -0.395893 0.156476 -0.371798 0.169223 -0.519332 0.201734 0.239156 0.238361 0.238106 0.218486 0.231463 0.228849 0.298903 0.252789 0.242468 0.220385 0.234041 0.250330 0.334127 0.316171 0.379199 0.253887 0.213470 0.224323 0.00000 -1.51011684e+00 9.17502349e-01 3.07658003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8383 2.3321 0.7820 4.5588 -129.7029 -115.1930 -130.1778 4.2545 -1.6016 6.2932 -4.6783 9.8316 -5.1533 4.2545 -1.6016 6.2932 37.1889 39.8228 14.5310 -43.6781 -18.8983 14.3584 -32.8137 6.3575 -14.6667 34.4207 -4820.8837 -1823.3550 -1146.4302 337.2696 -165.8379 -83.8000 -4.7940 10.7024 39.7336 -1048.8895 -1005.6372 -483.1839 -37.7717 16.6613 -8.4053 0 -1050.6672487 7.316E-9 2.615E-5 -3.4782137,7.3095344,-3.8313208,3.1631086,-1.1907381,4.6788337 C01 [X(C16H19N1O5)] -1.5101168 0.9175023 0.307658 @ 0.000006623 -0.000071728 -0.000081815 -0.000016988 -0.000014974 0.000024938 0.000024726 -0.000041338 0.000014393 -0.000000893 -0.000071755 0.000018856 -0.000014485 -0.000008952 -0.000009921 0.000008696 0.000024618 -0.000008465 0.000025107 -0.000021753 0.000057113 0.000003298 -0.000002665 -0.000034979 0.000014589 -0.000024411 -0.000022791 -0.000014539 0.000008760 -0.000009410 -0.000005565 -0.000013977 -0.000018258 -0.000000109 -0.000002669 -0.000002536 0.000012094 0.000008089 0.000004465 -0.000020920 -0.000035444 0.000013195 0.000025118 0.000036355 -0.000050956 0.000011747 0.000089307 0.000090393 -0.000050410 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AuxInfo=1/0/N:22,12,18,10,20,11,17,14,13,8,19,21,9,16,15,7,6,4,5,2,3,1/CRV:3.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:41OO1OOO1NCCC3CCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s10;s9s12;s8;s2s6s7;s1s9;s1s11;s13;s3s16;s18s19;s4s5s14;s3;s8;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s6;s6;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000281671 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:22,12,18,10,20,11,17,14,13,8,19,21,9,16,15,7,6,4,5,2,3,1/CRV:3.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:41OO1OOO1NCCC3CCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s10;s9s12;s8;s2s6s7;s1s9;s1s11;s13;s3s16;s18s19;s4s5s14;s3;s8;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s6;s6;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28573.inp" -scrdir="/scratch/" chk=000281671-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 000281671 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000588 0.000101 0.050110 0.016861 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.055598e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.7094739288 258 604 258 81 81 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 0 286.1748999999998 AuxInfo=1/0/N:22,12,18,10,20,11,17,14,13,8,19,21,9,16,15,7,6,4,5,2,3,1/CRV:3.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:41OO1OOO1NCCC3CCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s10;s9s12;s8;s2s6s7;s1s9;s1s11;s13;s3s16;s18s19;s4s5s14;s3;s8;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s6;s6;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577552 0.000000 2.809266 5.281429 0.000000 6.923811 7.318009 8.132007 0.000000 7.043556 6.479578 8.800725 2.319407 0.000000 4.750906 2.304232 7.029917 6.557792 5.116928 0.000000 2.972508 2.497119 5.054707 4.991033 4.444671 2.516589 0.000000 4.395812 3.667466 6.247369 3.735929 2.932567 2.937882 1.566944 0.000000 2.499399 2.805109 3.785630 5.283793 5.306635 3.791066 1.536629 2.542166 0.000000 5.260463 3.796264 6.628711 4.139044 3.335142 3.404994 2.523140 1.550701 2.932958 0.000000 2.483469 3.334366 5.089868 5.413362 4.984273 3.123472 1.562390 2.613475 2.519647 3.945465 0.000000 5.076968 4.129243 5.779277 4.401413 4.367682 4.518896 3.027189 2.559576 2.581760 1.545313 4.463804 0.000000 3.774231 3.572575 4.255093 5.052509 5.283471 4.561729 2.576497 2.895048 1.422229 2.583070 3.819293 1.527948 0.000000 4.740549 5.005517 6.367012 2.410395 2.478568 4.387359 2.598849 1.549273 3.123562 2.566346 3.091101 3.065443 3.331903 0.000000 3.601531 1.264414 5.684667 6.293437 5.312502 1.387817 1.572424 2.574405 2.525429 3.003250 2.500686 3.699951 3.392504 3.970835 0.000000 1.410036 3.281042 2.496336 6.280254 6.527234 4.661436 2.558421 3.819094 1.423049 4.355805 2.821270 3.874725 2.456168 4.183303 3.341349 0.000000 1.477844 3.235519 4.281632 6.791286 6.501433 3.785934 2.536691 3.951156 2.893257 5.056302 1.533097 5.313756 4.314777 4.482834 2.953644 2.468295 0.000000 4.219817 4.508981 3.705210 5.896055 6.488512 5.859902 3.867692 4.282239 2.449065 3.883924 4.922930 2.529365 1.414617 4.490838 4.606090 2.814111 5.132020 0.000000 2.395513 4.287297 1.408396 6.997394 7.552291 5.947110 3.876097 4.971268 2.475483 5.242430 4.223374 4.375775 2.849425 5.176974 4.579419 1.424492 3.745008 2.444613 0.000000 3.692262 4.804072 2.405451 6.815438 7.521107 6.443793 4.373455 5.142526 2.837057 5.038538 5.087519 3.837232 2.456061 5.291018 5.087710 2.442325 4.908869 1.407607 1.409156 0.000000 6.252261 6.204977 7.812465 1.401217 1.252332 5.226245 3.939682 2.541022 4.544084 3.104912 4.443912 3.781314 4.494233 1.516049 5.102665 5.675405 5.910343 5.597225 6.602701 6.555430 0.000000 2.940721 5.186765 1.477904 9.225995 9.630717 7.083543 5.508174 6.902031 4.464308 7.335744 5.395959 6.665184 5.154683 7.248718 5.800723 3.113380 4.240964 4.778379 2.462641 3.564319 8.745162 0.000000 5.046110 4.006117 7.167213 4.035162 2.610452 2.585828 2.203097 1.108748 3.501403 2.172795 2.880580 3.505241 3.964884 2.136824 2.775856 4.692493 4.298835 5.367069 5.940875 6.206044 2.667705 7.701574 0.000000 5.430210 3.200883 6.876975 5.196451 4.095173 2.807121 2.706818 2.171380 3.237004 1.105940 4.180034 2.182570 3.022514 3.509313 2.551074 4.596276 5.122515 4.285271 5.514422 5.373249 4.073070 7.394195 2.494978 0.000000 6.286042 4.812591 7.632888 3.769595 2.739869 4.089196 3.494214 2.192424 3.977003 1.105008 4.784286 2.188765 3.503933 2.828363 3.961384 5.395269 6.021553 4.694300 6.242693 5.937396 2.781341 8.403511 2.476227 1.772529 0.000000 2.708411 4.313109 5.060042 4.820122 4.795704 4.103861 2.200432 2.842210 2.804831 4.257137 1.105087 4.622915 3.966765 2.717766 3.481172 3.001949 2.149958 4.959002 4.259320 5.083807 4.065726 5.580264 3.214696 4.739891 4.988916 0.000000 3.434728 3.706716 6.141946 5.678274 4.874051 2.823812 2.213650 2.897756 3.491998 4.301862 1.106278 5.126569 4.715877 3.468675 2.723475 3.893630 2.171416 5.915743 5.307216 6.161717 4.578945 6.329910 2.724671 4.429115 5.003929 1.789948 0.000000 5.803209 4.383511 6.238033 5.296326 5.149197 4.963504 3.861937 3.488090 3.346180 2.177258 5.372962 1.106920 2.164435 4.137527 4.186225 4.540923 6.095813 2.768318 4.858967 4.124924 4.708950 7.058564 4.315351 2.394967 2.629680 5.640704 6.008741 0.000000 5.646636 5.174777 6.161940 3.702514 4.138709 5.412664 3.736038 3.007530 3.251327 2.184196 5.003261 1.109658 2.151973 2.962067 4.654479 4.439217 5.955185 2.817121 4.807315 4.135868 3.408227 7.219399 3.940037 3.067345 2.401232 4.929076 5.676063 1.764351 0.000000 4.574270 5.222306 5.737803 2.483255 3.297326 5.062983 2.915479 2.216376 2.858454 2.831996 3.501473 2.728353 2.794767 1.102219 4.379797 3.808534 4.667972 3.717347 4.553517 4.503000 2.152600 6.781976 3.082299 3.848586 3.187417 3.009814 4.142102 3.814782 2.404079 0.000000 4.486249 5.304842 6.353313 2.825686 2.981339 4.605152 2.815623 2.200893 3.469901 3.529780 2.696017 4.047373 4.019201 1.107992 4.241272 4.244033 4.091688 5.116241 5.321694 5.680702 2.107282 7.166246 2.518637 4.350829 3.854333 2.048250 2.977717 5.137997 3.987502 1.765662 0.000000 2.105221 2.590813 4.678905 7.514409 6.963405 3.345036 2.804359 4.289831 3.254785 5.211821 2.197270 5.555461 4.617897 5.129535 2.586494 2.929315 1.105865 5.454301 4.144105 5.263463 6.511353 4.368994 4.533196 5.039151 6.210035 3.088530 2.546929 6.191347 6.350934 5.383764 4.875720 0.000000 2.051363 4.258884 4.705153 7.304039 7.089891 4.607071 3.511883 4.790513 3.894340 6.024347 2.193450 6.313999 5.305149 5.121294 3.960293 3.309351 1.102172 6.051600 4.437504 5.699648 6.493185 4.552173 5.030314 6.140700 6.935036 2.485070 2.538514 7.144008 6.874355 5.334384 4.520752 1.802057 0.000000 5.315576 5.328865 4.574167 6.097894 6.795665 6.602212 4.747447 4.908674 3.440912 4.228293 5.904706 2.709360 2.173569 5.047429 5.427695 3.910499 6.206402 1.096413 3.434407 2.170415 5.937180 5.678135 5.979242 4.649125 4.856699 5.910347 6.857056 2.632174 2.763053 4.220526 5.798043 6.504577 7.134993 0.000000 4.544080 5.760714 2.581372 7.623162 8.486587 7.501743 5.467354 6.207332 3.931169 6.024537 6.136209 4.719560 3.456384 6.279560 6.138479 3.423380 5.858626 2.190884 2.150163 1.094373 7.487311 3.744222 7.281379 6.354577 6.873073 6.085274 7.220541 4.870803 4.910044 5.418222 6.665880 6.200438 6.578981 2.525982 0.000000 5.397976 2.510714 7.606947 7.521321 5.970794 1.020201 3.448447 3.915098 4.585244 4.176020 4.006315 5.251077 5.304709 5.391828 2.068695 5.360285 4.428899 6.530741 6.581592 7.079581 6.174850 7.504819 3.530490 3.387698 4.809335 5.037208 3.654916 5.534730 6.208036 6.050027 5.622749 3.772515 5.206150 7.240727 8.099761 0.000000 5.203540 3.234711 7.581370 5.984941 4.349131 1.017962 2.705535 2.655345 4.155108 3.317088 3.166192 4.641594 4.878635 3.977645 2.124143 5.129244 4.149234 6.255125 6.464012 6.929516 4.607701 7.753249 1.953771 2.919699 3.791048 3.988872 2.648984 5.195174 5.389967 4.820376 4.147741 3.919370 4.864329 6.960616 8.011848 1.755402 0.000000 7.888047 8.107157 9.123207 0.996418 2.392899 7.174971 5.832879 4.472266 6.210893 4.758147 6.263574 5.123191 5.928425 3.277383 7.046057 7.252813 7.686876 6.772934 7.976867 7.750033 1.969325 10.217200 4.607792 5.768429 4.189379 5.701264 6.421255 5.924395 4.392238 3.455790 3.664895 8.379742 8.182689 6.891347 8.538802 8.102733 6.520264 0.000000 2.286087 4.770463 2.137061 9.028854 9.270689 6.489863 5.060077 6.534756 4.283249 7.152697 4.710686 6.705208 5.239722 6.931987 5.300721 2.927666 3.396501 5.156183 2.800939 4.111530 8.447515 1.102363 7.221438 7.179363 8.229111 4.960282 5.552520 7.199080 7.312310 6.612994 6.731346 3.501076 3.583905 6.155994 4.519809 6.902589 7.135857 10.012976 0.000000 3.472813 4.878228 2.133267 9.619970 9.876051 6.980120 5.649753 7.050473 4.585829 7.290046 5.772778 6.591026 5.137632 7.585124 5.694010 3.412693 4.652255 4.714916 2.744271 3.590351 9.061312 1.107375 7.845923 7.211558 8.372437 6.117907 6.675725 6.822200 7.249464 7.141153 7.632945 4.549305 5.124651 5.537135 3.723079 7.287616 7.749202 10.595768 1.809077 0.000000 3.841067 6.271683 2.057675 10.046558 10.583287 8.147980 6.544345 7.918418 5.490783 8.382320 6.324336 7.658383 6.135328 8.161906 6.882034 4.111611 5.123938 5.635081 3.337531 4.320523 9.650966 1.101005 8.722998 8.477368 9.436854 6.415746 7.243944 8.050244 8.144502 7.646474 8.019481 5.298371 5.266584 6.466811 4.277990 8.562577 8.803090 11.042374 1.811680 1.808099 0.000000 C16H19NO5 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 0 286.1748999999998 AuxInfo=1/0/N:22,12,18,10,20,11,17,14,13,8,19,21,9,16,15,7,6,4,5,2,3,1/CRV:3.3,5.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:41OO1OOO1NCCC3CCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s10;s9s12;s8;s2s6s7;s1s9;s1s11;s13;s3s16;s18s19;s4s5s14;s3;s8;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s6;s6;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4422941 0.2088490 0.1819055 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= 14535 NPrTT= 74439 LenC2= 13079 LenP2D= 42291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1050.23663637691 -1050.11615662937 0.120479747532 -1050.49547631271 -0.379319683333 -1050.41635326147 0.079123051241 -1050.61570938244 -0.199356120978 -1050.66612115566 -0.050411773221 -1050.66687149099 -0.000750335330 -1050.66722796458 -0.000356473585 -1050.66726361690 -0.000035652316 -1050.66726710848 -0.000003491583 -1050.66719371041 0.000073398067 -1050.66719365994 0.000000050471 -1050.66719427592 -0.000000615977 -1050.66719448675 -0.000000210834 -1050.66719455988 -0.000000073130 -1050.66719456311 -0.000000003229 -1050.66719456340 -0.000000000295 -1050.66719456344 -0.000000000038 -1050.66719456344 0.000000000007 -1050.66719456 19 1.045708044104e+03 -6.304712213232e+03 2.283627500635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863111. 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= 33411 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= 1.43D-14 1.00D-09 XBig12= 3.49D+02 7.86D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.59D+02 2.82D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 4.78D-01 6.16D-02. 123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.88D-04 1.21D-03. 85 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.68D-08 1.44D-05. 9 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.18D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.70D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.766 8.453 187.138 13.248 -16.050 150.396 395.766 32.681 346.431 37.504 -39.857 277.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4818.200S 2018-04-25T17:24:51.000+02:00 -18.82172 -18.78647 -18.77862 -18.76385 -18.74055 -14.03146 -10.05030 -10.01178 -9.95666 -9.95537 -9.94468 -9.94322 -9.93015 -9.92667 -9.92242 -9.92073 -9.91012 -9.90620 -9.90113 -9.90105 -9.89296 -9.88963 -1.02792 -0.96671 -0.95470 -0.94737 -0.93398 -0.83696 -0.79357 -0.75971 -0.72952 -0.70512 -0.69069 -0.66594 -0.63684 -0.61045 -0.60101 -0.58784 -0.55937 -0.55452 -0.53625 -0.51670 -0.49871 -0.48595 -0.46691 -0.46391 -0.44963 -0.44582 -0.44053 -0.42546 -0.41801 -0.40731 -0.40082 -0.39350 -0.39027 -0.38400 -0.38065 -0.37138 -0.36992 -0.36429 -0.35631 -0.34913 -0.34573 -0.34257 -0.34096 -0.32690 -0.31732 -0.31371 -0.30427 -0.30251 -0.28709 -0.28221 -0.27968 -0.26539 -0.25676 -0.24539 -0.23905 -0.22158 -0.20832 -0.19712 -0.17277 -0.06333 -0.03728 -0.02637 -0.01804 0.02751 0.03408 0.04131 0.06658 0.07277 0.08452 0.09022 0.09227 0.09799 0.10848 0.11698 0.12113 0.12513 0.12933 0.13128 0.13768 0.14611 0.14905 0.15135 0.15925 0.16351 0.16756 0.17015 0.17811 0.18034 0.18790 0.19024 0.19127 0.19837 0.20218 0.21137 0.21235 0.21574 0.22553 0.23093 0.23888 0.24699 0.25093 0.25938 0.26682 0.27986 0.28512 0.29055 0.30267 0.30910 0.31350 0.31662 0.31955 0.32994 0.33690 0.34443 0.34990 0.35767 0.36373 0.36949 0.37801 0.37910 0.38852 0.39036 0.39904 0.40066 0.40414 0.42093 0.42272 0.43084 0.43628 0.43989 0.45507 0.46171 0.46592 0.46997 0.47908 0.48179 0.50073 0.50903 0.52161 0.52360 0.53318 0.53861 0.55459 0.55709 0.57176 0.58149 0.58851 0.59580 0.60294 0.61385 0.63444 0.63726 0.64811 0.66829 0.67992 0.72010 0.72693 0.73715 0.74673 0.77205 0.78951 0.80063 0.81118 0.82122 0.82753 0.83514 0.84936 0.86531 0.87493 0.88728 0.89451 0.90647 0.91821 0.92211 0.92844 0.94199 0.97244 0.98266 0.98885 1.00410 1.01483 1.02862 1.03744 1.05726 1.06965 1.08895 1.10653 1.10874 1.11595 1.12110 1.13007 1.14598 1.16222 1.17448 1.17968 1.20736 1.21533 1.22282 1.23347 1.23961 1.27471 1.29237 1.32454 1.36241 1.37847 1.41073 1.44429 1.48952 1.53606 1.59861 1.70111 1.74823 1.76539 1.84805 22.31998 22.39864 22.49204 22.53737 22.54573 22.56048 22.60771 22.62660 22.64169 22.64892 22.67353 22.69389 22.71591 22.73025 22.76488 22.82787 31.45912 41.44505 41.52805 41.56416 41.57564 41.59690 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 O O O 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 -0.255341 -0.231173 -0.290269 -0.407870 -0.240314 -0.614108 0.132179 -0.122411 0.112958 -0.494531 -0.507315 -0.576281 0.329038 -0.564248 0.149401 0.077754 -0.352441 -0.395946 0.156341 -0.371842 0.169337 -0.519273 0.201696 0.239151 0.238349 0.238181 0.218541 0.231457 0.228847 0.298916 0.252800 0.242505 0.220421 0.234020 0.250358 0.334118 0.316167 0.379197 0.253869 0.213445 0.224318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N C C C C C C C C C C C C C C C C -0.255341 -0.231173 -0.290269 -0.028673 -0.240314 0.036177 0.132179 0.079285 0.112958 -0.017031 -0.050593 -0.115976 0.329038 -0.012533 0.149401 0.077754 0.110484 -0.161926 0.156341 -0.121484 0.169337 0.172359 0.00000 1.47935795e+00 9.34739492e-01 -3.94908596e-01 2.29765534e+02 8.45333306e+00 1.87137994e+02 1.32482478e+01 -1.60498381e+01 1.50395672e+02 -14.6663 -4.7992 -0.0010 -0.0009 0.0005 8.6192 27.4827 34.1454 39.4894 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 27.3732 34.1112 39.4521 42.2707 67.5115 83.6379 100.2431 111.9695 140.4836 159.6243 183.9930 191.3337 200.8055 228.1104 249.5725 288.8746 305.3065 329.9298 336.6762 340.9023 363.3142 381.9980 412.9314 453.6180 468.1926 488.9634 506.5573 518.3202 521.4540 532.0529 553.7598 572.4612 580.8235 608.0588 619.6220 630.4308 648.6369 663.6665 697.1673 733.7477 749.1127 779.1551 812.6644 828.6208 846.1899 857.8726 881.1867 899.0529 918.7930 938.8476 948.5710 971.5088 986.8017 1011.5981 1033.8052 1040.7326 1058.1870 1070.7525 1083.0416 1098.4328 1110.0106 1119.6902 1133.3069 1150.5792 1154.1429 1161.7360 1196.5921 1201.8612 1215.6059 1219.4381 1231.4937 1248.5854 1258.2230 1264.8826 1294.3965 1303.9301 1325.6022 1334.4803 1341.9317 1350.4490 1365.6433 1373.6473 1380.7084 1416.3558 1425.6820 1439.4020 1451.7867 1453.4890 1464.7039 1478.3642 1481.5506 1484.8622 1487.7167 1577.4700 1585.5131 1602.2659 1628.3156 1657.2308 2960.9298 2973.4657 2983.5594 2997.6535 2999.9316 3002.6462 3008.1246 3020.3659 3058.4843 3061.8778 3078.7185 3082.2471 3087.6200 3121.1531 3122.7446 3164.9669 3505.6897 3513.0708 3664.9708 8.1016 5.6512 5.1707 5.8126 2.4198 4.6618 2.4309 4.6802 4.8164 1.5556 5.3566 3.3995 2.9064 3.1882 4.6054 4.6352 2.2756 3.0405 3.8844 3.7949 4.6209 4.0687 4.7417 3.4950 4.3595 3.9363 1.5624 1.7513 3.6849 3.7908 3.4663 3.3993 1.6075 2.6285 2.7510 2.9935 2.3575 1.9838 4.3967 5.0053 4.5675 2.9580 1.6386 2.6219 2.5441 3.0983 3.6838 3.2377 2.4056 1.4687 1.9849 3.3800 3.0850 2.5761 3.0953 2.1168 2.2918 2.3173 2.1544 2.9571 1.2401 2.0812 2.5820 1.3773 1.3749 1.4077 2.1789 1.4160 1.4310 1.3707 1.5601 1.4226 3.1861 2.1851 2.6917 1.4887 1.8890 1.9550 1.4069 1.4409 1.5080 4.1053 1.5172 2.8853 1.2952 1.0935 1.0906 1.0825 1.2821 1.1415 1.1194 1.8070 1.0848 1.9022 6.5180 7.3076 2.4593 8.0600 1.0657 1.0336 1.0793 1.0622 1.0626 1.0697 1.0645 1.0886 1.1021 1.1006 1.0985 1.0930 1.1038 1.1041 1.0891 1.0951 1.0639 1.0446 1.1038 0.0036 0.0039 0.0047 0.0061 0.0065 0.0192 0.0144 0.0346 0.0560 0.0234 0.1068 0.0733 0.0690 0.0977 0.1690 0.2279 0.1250 0.1950 0.2594 0.2598 0.3594 0.3498 0.4764 0.4237 0.5630 0.5545 0.2362 0.2772 0.5903 0.6322 0.6263 0.6563 0.3195 0.5726 0.6223 0.7010 0.5844 0.5148 1.2591 1.5877 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