Gaussian 09 GINC-KIMIK2027 CBGUSER 000038363 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:4,5,6,13,14,10,11,7,8,15,12,9,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s9;s9;;s10s12;s11s12;s12;s1s2s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25942.inp" -scrdir="/scratch/" chk=000038363.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000038363 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 33 16 7 8 9 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 11 13 27 14 28 13 14 15 29 30 16 31 32 1.3592 0.9809 1.2233 1.4674 1.4699 1.4005 1.5236 1.5239 1.0956 1.0967 1.528 1.0957 1.0975 1.5271 1.0974 1.0956 1.0971 1.0971 1.096 1.0973 1.4084 1.4083 1.395 1.0872 1.3948 1.0877 1.3948 1.3949 1.4914 1.0868 1.0868 1.5161 1.0967 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 8 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 5 5 23 3 3 3 6 6 25 3 3 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 16 16 31 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 33 8 9 9 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 11 11 13 27 27 14 28 28 14 15 15 12 29 29 12 30 30 16 31 32 31 32 32 2 15 15 111.8562 116.3636 119.4422 117.4238 110.1736 109.8838 109.8118 109.8802 109.8301 107.2127 111.6349 109.8816 109.1461 109.7182 109.328 107.0167 111.4172 109.2587 109.8283 109.4122 109.7328 107.0899 110.6077 109.8445 110.8401 109.6791 107.8464 107.9601 110.5725 111.8846 109.1617 108.0725 110.0532 107.0265 120.9489 120.9299 118.1212 120.9407 121.1379 117.9152 120.9465 120.3585 118.6904 120.0113 119.9822 120.0065 119.9889 119.2997 120.7107 119.9914 119.2956 120.713 113.4943 109.9056 109.7542 108.1194 108.1715 107.1832 122.9842 111.8716 125.1441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 14 14 15 15 13 13 15 15 13 13 13 14 14 14 12 12 31 31 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 2 15 5 23 24 5 23 24 6 25 26 6 25 26 10 11 10 11 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 13 27 13 27 14 28 14 28 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 16 31 32 16 31 32 1 2 1 2 1 2 0.0309 179.9608 52.7252 -68.486 172.2947 -156.8153 81.9734 -37.2458 -53.04 -173.5606 68.1684 155.8889 35.3683 -82.9027 -29.9923 150.0398 120.1606 -59.8074 55.3475 177.3127 -65.624 176.5542 -61.4806 55.5827 -65.7503 56.2149 173.2782 -55.5658 65.4464 -177.3668 -176.7747 -55.7625 61.4243 65.521 -173.4667 -56.28 -52.7447 68.5645 -174.1012 -174.8041 -53.4949 63.8394 68.1208 -170.57 -53.2357 53.2305 176.0004 -67.4482 -67.692 55.0779 171.6294 175.0868 -62.1433 54.4082 -179.958 -0.8794 0.0108 179.0894 179.9634 -0.8247 -0.0054 179.2065 -0.0096 179.685 -179.117 0.5776 -0.0014 179.9325 -179.2262 0.7077 0.0026 -179.6876 -179.9832 0.3266 0.0028 -179.93 179.9886 0.0558 -90.0106 148.787 31.1489 90.0036 -31.1988 -148.8369 177.7089 -2.363 -60.0921 119.836 55.6654 -124.4065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7523 LenP2D= 24883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.12D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00153 0.00315 0.00541 0.00633 0.00691 0.01031 0.01589 0.01881 0.02005 0.02059 0.02087 0.02130 0.02166 0.02233 0.02269 0.02335 0.02435 0.02788 0.04042 0.04087 0.04355 0.04545 0.04950 0.05081 0.05131 0.05612 0.05946 0.06159 0.06443 0.06850 0.07881 0.07989 0.08157 0.08309 0.08897 0.09296 0.09506 0.09617 0.11969 0.12622 0.13616 0.15210 0.15736 0.15921 0.16005 0.16059 0.16167 0.16836 0.18955 0.21524 0.21996 0.22426 0.23010 0.23292 0.23813 0.24397 0.26159 0.28256 0.28425 0.29093 0.29501 0.30877 0.32133 0.33379 0.33884 0.33958 0.33976 0.34025 0.34055 0.34111 0.34154 0.34159 0.34182 0.34264 0.34479 0.34938 0.35123 0.35279 0.35366 0.35792 0.36825 0.38992 0.41945 0.43290 0.45449 0.45762 0.46629 0.47473 0.48948 0.50068 0.51781 0.91399 RFO step: Lambda=-9.39284592D-08. 1 2 3 0.00236413 0.00000303 0.00000000 0.00000185 0.00000025 0.00000025 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 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 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 2.65489 1.88252 2.36351 2.79345 2.80624 2.67765 2.91711 2.91824 2.09011 2.09752 2.91951 2.09181 2.09277 2.91356 2.09262 2.09175 2.11249 2.08496 2.07913 2.11148 2.69953 2.70422 2.66609 2.06638 2.65537 2.06829 2.67037 2.68187 2.89033 2.07299 2.07241 2.87439 2.08758 2.08134 1.90309 1.98651 2.08441 2.08864 1.91209 1.92843 1.91374 1.93274 1.90909 1.86720 1.94991 1.93441 1.90659 1.89809 1.89632 1.87672 1.92789 1.91342 1.93321 1.90623 1.90243 1.87982 1.94589 1.93646 1.89705 1.90937 1.89650 1.87680 1.95290 1.91279 1.91054 1.92014 1.89935 1.86602 2.12938 2.11048 2.04278 2.11319 2.10334 2.06637 2.11709 2.09652 2.06901 2.05509 2.11776 2.11029 2.12051 2.07649 2.08606 2.11761 2.08081 2.08476 1.93426 1.92687 1.92794 1.86976 1.90410 1.89963 2.12741 1.94497 2.21057 0.03611 -3.08362 0.93363 -1.19929 3.02370 -2.72301 1.42725 -0.63294 -0.95825 -3.09309 1.14874 2.69975 0.56491 -1.47644 -0.10708 2.99790 2.48928 -0.68892 0.95963 3.07945 -1.13899 3.09361 -1.06976 0.99499 -1.13569 0.98413 3.04889 -0.96782 1.13364 -3.07743 -3.09923 -0.99776 1.07435 1.13033 -3.05139 -0.97928 -0.93683 1.21163 -3.02723 -3.07753 -0.92907 1.11526 1.16778 -2.96694 -0.92261 0.96776 3.09840 -1.14572 -1.13800 0.99264 3.03170 3.09562 -1.05693 0.98214 3.09319 -0.07439 -0.01315 3.10245 -3.10176 0.00339 0.00498 3.11013 0.00901 3.13301 -3.10713 0.01687 0.00764 -3.13949 -3.09807 0.03798 0.00371 -3.12020 3.13563 0.01173 -0.01195 3.13520 3.13927 0.00323 -1.90164 2.31275 0.21080 1.22998 -0.83881 -2.94077 1.71370 -1.40476 -2.46642 0.69832 -0.41276 2.75197 -0.00013 0.00002 0.00011 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00001 -0.00005 -0.00003 -0.00003 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 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0.00013 -0.00004 -0.00015 -0.00009 -0.00002 -0.00013 -0.00008 -0.00002 -0.00013 -0.00008 0.00016 0.00026 0.00030 0.00018 0.00029 0.00033 0.00013 0.00023 0.00027 0.00030 0.00017 0.00020 0.00007 -0.00029 -0.00018 -0.00020 -0.00008 -0.00002 -0.00013 0.00010 0.00000 0.00002 0.00027 -0.00009 0.00016 -0.00016 -0.00005 -0.00019 -0.00008 0.00016 -0.00009 0.00019 -0.00006 0.00000 -0.00003 0.00011 -0.00003 -0.00006 0.00008 0.00093 0.00060 0.00095 0.00063 0.00072 0.00039 -0.00032 0.00004 0.00016 -0.00007 -0.00001 0.00003 0.00003 0.00007 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00013 0.00000 0.00001 -0.00007 0.00002 -0.00003 0.00009 -0.00010 0.00017 0.00016 0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00008 0.00001 -0.00002 0.00004 0.00004 0.00001 -0.00007 -0.00001 0.00010 0.00002 -0.00003 -0.00001 -0.00004 0.00003 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-0.00027 -0.00031 -0.00026 -0.00024 -0.00028 -0.00030 -0.00028 -0.00032 0.00025 0.00022 0.00022 0.00023 0.00020 0.00020 0.00027 0.00025 0.00024 -0.00009 -0.00025 -0.00020 -0.00006 -0.00022 -0.00018 -0.00006 -0.00021 -0.00017 0.00032 0.00055 0.00060 0.00035 0.00059 0.00064 0.00024 0.00047 0.00052 0.00026 0.00023 0.00006 0.00004 -0.00030 -0.00034 -0.00010 -0.00015 0.00007 0.00006 0.00009 0.00008 0.00002 0.00027 0.00007 0.00032 -0.00015 -0.00014 0.00028 0.00030 0.00011 -0.00014 -0.00032 -0.00057 -0.00347 -0.00332 -0.00314 -0.00302 -0.00288 -0.00270 0.00209 0.00159 0.00195 0.00145 0.00199 0.00149 2.65465 1.88257 2.36362 2.79334 2.80620 2.67760 2.91715 2.91832 2.09011 2.09752 2.91957 2.09182 2.09276 2.91354 2.09261 2.09176 2.11249 2.08494 2.07911 2.11151 2.69950 2.70422 2.66610 2.06638 2.65539 2.06830 2.67042 2.68184 2.89046 2.07299 2.07236 2.87431 2.08766 2.08129 1.90314 1.98629 2.08476 2.08891 1.91221 1.92839 1.91372 1.93272 1.90905 1.86720 1.94994 1.93435 1.90660 1.89812 1.89630 1.87671 1.92774 1.91345 1.93316 1.90628 1.90256 1.87984 1.94572 1.93642 1.89722 1.90938 1.89651 1.87683 1.95282 1.91284 1.91042 1.92045 1.89922 1.86597 2.12939 2.11043 2.04283 2.11313 2.10337 2.06640 2.11712 2.09644 2.06907 2.05516 2.11737 2.11061 2.12050 2.07646 2.08609 2.11752 2.08092 2.08474 1.93456 1.92671 1.92775 1.86956 1.90430 1.89966 2.12739 1.94525 2.21032 0.03603 -3.08417 0.93428 -1.19852 3.02437 -2.72151 1.42888 -0.63141 -0.95911 -3.09433 1.14760 2.69801 0.56279 -1.47847 -0.10808 2.99712 2.48905 -0.68895 0.95933 3.07918 -1.13930 3.09334 -1.07000 0.99472 -1.13599 0.98386 3.04857 -0.96758 1.13387 -3.07721 -3.09900 -0.99756 1.07455 1.13060 -3.05115 -0.97904 -0.93692 1.21138 -3.02743 -3.07759 -0.92929 1.11508 1.16773 -2.96716 -0.92278 0.96808 3.09895 -1.14511 -1.13764 0.99323 3.03234 3.09586 -1.05646 0.98266 3.09344 -0.07416 -0.01309 3.10249 -3.10206 0.00305 0.00488 3.10999 0.00908 3.13306 -3.10704 0.01695 0.00766 -3.13922 -3.09800 0.03830 0.00356 -3.12033 3.13592 0.01203 -0.01184 3.13505 3.13895 0.00266 -1.90511 2.30943 0.20765 1.22696 -0.84169 -2.94347 1.71578 -1.40317 -2.46446 0.69977 -0.41077 2.75346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000017 0.009938 0.002364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876483e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 33 16 7 8 9 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 11 13 27 14 28 13 14 15 29 30 16 31 32 1.4049 0.9962 1.2507 1.4782 1.485 1.417 1.5437 1.5443 1.106 1.11 1.5449 1.1069 1.1074 1.5418 1.1074 1.1069 1.1179 1.1033 1.1002 1.1173 1.4285 1.431 1.4108 1.0935 1.4052 1.0945 1.4131 1.4192 1.5295 1.097 1.0967 1.5211 1.1047 1.1014 -DE/DX = -0.0001|-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 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 16 7 7 8 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 5 5 23 3 3 3 6 6 25 3 3 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 16 16 31 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 33 8 9 9 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 11 11 13 27 27 14 28 28 14 15 15 12 29 29 12 30 30 16 31 32 31 32 32 2 15 15 109.0391 113.8188 119.4277 119.6702 109.5549 110.4907 109.6492 110.7376 109.3829 106.9828 111.7213 110.8336 109.2393 108.7524 108.6511 107.5279 110.4601 109.6311 110.765 109.2192 109.0014 107.7059 111.4911 110.9512 108.693 109.3989 108.6614 107.5329 111.8929 109.5947 109.4659 110.0157 108.8247 106.915 122.0046 120.9215 117.0425 121.0769 120.5123 118.3945 121.3004 120.1219 118.5457 117.7481 121.3387 120.9109 121.4961 118.9741 119.5222 121.3298 119.2217 119.4477 110.8248 110.4013 110.4627 107.1293 109.0971 108.8406 121.8914 111.4388 126.6563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 33 33 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 14 14 15 15 13 13 15 15 13 13 13 14 14 14 12 12 31 31 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 2 15 5 23 24 5 23 24 6 25 26 6 25 26 10 11 10 11 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 3 25 26 3 25 26 3 25 26 13 27 13 27 14 28 14 28 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 16 31 32 16 31 32 1 2 1 2 1 2.0692 -176.6782 53.493 -68.7145 173.2452 -156.0169 81.7756 -36.2647 -54.9037 -177.2211 65.8181 154.6841 32.3668 -84.594 -6.1355 171.7673 142.6251 -39.4722 54.9825 176.4394 -65.2592 177.2505 -61.2926 57.0089 -65.0701 56.3868 174.6882 -55.452 64.953 -176.3238 -177.5725 -57.1675 61.5557 64.7631 -174.8318 -56.1087 -53.6765 69.421 -173.4474 -176.3296 -53.232 63.8996 66.9091 -169.9933 -52.8617 55.4488 177.5253 -65.6448 -65.2026 56.874 173.7038 177.3658 -60.5576 56.2722 177.2266 -4.2625 -0.7534 177.7576 -177.7177 0.1943 0.2855 178.1975 0.5162 179.5082 -178.0255 0.9665 0.4377 -179.8798 -177.5064 2.1761 0.2125 -178.774 179.6586 0.6721 -0.6847 179.6335 179.8667 0.185 -108.9559 132.5109 12.0777 70.4727 -48.0604 -168.4937 98.1876 -80.4866 -141.3153 40.0105 -23.6495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:4,5,6,13,14,10,11,7,8,15,12,9,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s9;s9;;s10s12;s11s12;s12;s1s2s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270299 0.000000 7.788773 6.176927 0.000000 10.622121 8.862207 2.886053 0.000000 10.107322 8.574259 2.462989 1.523590 0.000000 9.839666 8.014406 2.463746 1.523866 2.498975 0.000000 8.689270 7.190308 1.467427 2.524396 1.527952 2.928808 0.000000 8.379637 6.515201 1.469882 2.520645 2.926272 1.527086 2.495906 0.000000 6.414330 4.921195 1.400470 4.285273 3.741012 3.723462 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85945 0.95124 0.86650 1.03381 1.23081 1.21413 0.22593 0.45203 0.42953 1.13249 0.85919 0.97603 0.83771 1.27515 1.05156 1.06954 0.41941 0.29846 0.28854 1.15908 0.83113 0.80475 0.74679 0.95127 0.92654 1.22531 0.08754 0.04473 0.40006 1.17425 0.81426 0.72514 0.59880 0.90392 0.86548 0.91185 0.18365 0.05138 0.18443 1.17424 0.81419 0.72431 0.61458 0.86997 0.89630 0.91609 0.07342 0.13194 0.18681 1.17424 0.81422 0.72587 0.59997 0.86634 0.89778 0.91858 0.05498 0.14904 0.19302 1.17428 0.81422 0.73249 0.62449 0.87268 0.84504 0.93641 0.08501 0.12201 0.20820 1.17429 0.81418 0.73260 0.62803 0.90152 0.82591 0.92313 0.10002 0.11085 0.19935 1.17436 0.81400 0.76482 0.31337 0.84378 0.89439 0.85333 -0.12650 -0.00112 0.01566 1.17431 0.81403 0.74897 0.52824 0.92554 0.88303 0.83695 0.02859 0.20620 0.21691 1.17433 0.81402 0.75023 0.52542 0.92852 0.87762 0.83268 0.10116 0.21417 0.18947 1.17430 0.81403 0.75312 0.34964 0.89065 0.87456 0.85876 -0.15595 -0.08152 -0.01215 1.17435 0.81398 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AuxInfo=1/0/N:4,5,6,13,14,10,11,7,8,15,12,9,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s9;s9;;s10s12;s11s12;s12;s1s2s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322648 0.000000 7.111490 6.915629 0.000000 9.940371 9.726758 2.945421 0.000000 9.366668 9.376326 2.499067 1.543668 0.000000 9.305201 8.773343 2.507936 1.544266 2.522588 0.000000 7.864328 8.021001 1.478229 2.556362 1.544937 2.951215 0.000000 7.796718 7.327062 1.484996 2.535034 2.928957 1.541787 2.482617 0.000000 5.768385 5.599543 1.416951 4.361435 3.786985 3.790967 2.500229 2.509207 0.000000 5.086045 5.464904 2.488777 5.251909 4.381476 4.991624 2.904421 3.752296 1.428531 0.000000 5.371817 4.667144 2.477789 5.251204 4.917867 4.303662 3.818317 3.010547 1.431012 2.438716 0.000000 3.306660 3.237421 4.302810 7.247936 6.568574 6.574124 5.194839 5.211305 2.886569 2.463827 2.462191 0.000000 3.870700 4.432898 3.776160 6.630147 5.769198 6.244314 4.311479 4.925800 2.472212 1.410836 2.808228 1.413101 0.000000 4.238332 3.410295 3.766024 6.625390 6.181609 5.708287 4.966913 4.385251 2.472166 2.811434 1.405163 1.419187 2.424533 0.000000 2.418584 2.479811 5.832212 8.777411 8.073286 8.077347 6.688989 6.704579 4.416060 3.869584 3.863956 1.529498 2.566013 2.565851 0.000000 1.404909 1.250715 6.537227 9.428350 8.905295 8.638964 7.479239 7.173076 5.154752 4.728769 4.477338 2.511408 3.530138 3.191022 1.521064 0.000000 11.012967 10.738264 3.953706 1.106037 2.191248 2.194916 3.516667 3.502445 5.366491 6.268038 6.192655 8.242884 7.642658 7.577546 9.769403 10.462420 0.000000 9.960750 9.880387 3.346395 1.109961 2.183399 2.180483 2.842770 2.811311 4.693581 5.467510 5.647465 7.534573 6.847571 6.985685 9.051649 9.575056 1.781149 0.000000 9.976398 10.187598 3.439939 2.196287 1.106940 3.495193 2.170646 3.927858 4.627703 4.970407 5.866888 7.300290 6.349050 7.066405 8.773015 9.629416 2.552933 2.510880 0.000000 9.625884 9.504214 2.796006 2.176230 1.107445 2.796459 2.169699 3.343506 3.959277 4.611948 4.942335 6.614483 5.914556 6.173462 8.086811 9.045419 2.501495 3.093427 1.786098 0.000000 9.555960 8.878695 2.799135 2.181754 2.799742 1.107365 3.354372 2.174260 3.956522 5.209344 4.299374 6.612427 6.388528 5.672995 8.083027 8.765265 2.512862 3.095022 3.822634 2.617573 0.000000 9.876010 9.213245 3.450592 2.195920 3.494453 1.106908 3.952840 2.171099 4.633023 5.880120 4.963829 7.308813 7.082567 6.341640 8.779428 9.200618 2.557831 2.504467 4.356044 3.818259 1.788038 0.000000 7.794501 8.153812 2.148626 2.879783 2.187179 3.435360 1.117883 2.836293 2.978344 3.142052 4.322501 5.498141 4.511197 5.391108 6.951165 7.585086 3.880829 2.718227 2.459627 3.089762 4.100147 4.261211 0.000000 7.649599 7.978282 2.109000 3.496421 2.166784 3.916865 1.103312 3.416156 2.631787 2.585222 3.995986 4.931016 3.899397 4.942573 6.348845 7.301822 4.333199 3.855492 2.511376 2.437495 4.118673 4.968827 1.791668 0.000000 7.492629 6.720094 2.124046 3.491893 3.922784 2.179181 3.422044 1.100227 2.639005 4.017511 2.566407 4.944151 4.965412 3.887999 6.358931 6.730028 4.344449 3.817350 4.966786 4.154278 2.488419 2.508622 3.824484 4.220518 0.000000 7.742430 7.435116 2.135313 2.813149 3.357680 2.176540 2.791977 1.117349 2.988044 4.004442 3.573598 5.532054 5.160889 4.829139 6.987729 7.279740 3.825036 2.630579 4.171684 4.043324 3.090122 2.470750 2.687176 3.799224 1.781663 0.000000 5.724932 6.396825 2.748110 5.089316 4.053321 5.155634 2.569654 4.071370 2.196041 1.093479 3.442559 3.437714 2.157174 3.904027 4.722623 5.572366 6.083311 5.208938 4.418705 4.407328 5.467968 6.086641 2.609564 2.061028 4.585696 4.198245 0.000000 6.203138 5.171174 2.721708 5.079106 5.017291 3.882272 4.185672 2.763991 2.194929 3.440724 1.094494 3.439600 3.901934 2.154586 4.719823 5.210210 5.929135 5.545706 6.059403 4.975266 3.770519 4.390321 4.757130 4.550338 1.996150 3.458642 4.366786 0.000000 3.724166 4.812771 4.652412 7.382308 6.403713 7.152740 4.933369 5.864065 3.456380 2.166389 3.905070 2.174379 1.096982 3.423600 2.771585 3.719725 8.389228 7.539589 6.837835 6.581357 7.331380 8.017776 5.014571 4.372209 5.993808 6.016385 2.462276 4.998898 0.000000 4.385574 2.973571 4.639655 7.377383 7.059192 6.304152 5.935621 5.043057 3.457678 3.908055 2.163742 2.178786 3.421898 1.096673 2.767216 3.126066 8.284939 7.767407 7.998682 6.992223 6.190629 6.823341 6.385484 5.967026 4.348638 5.508818 5.000628 2.463835 4.335780 0.000000 3.247948 2.687549 6.293834 9.215861 8.522331 8.419878 7.238305 7.133292 4.910591 4.553014 4.155536 2.176630 3.352270 2.803255 1.104701 2.126924 10.152444 9.596935 9.278582 8.405174 8.289295 9.115862 7.635279 6.882908 6.685976 7.548037 5.463989 4.859364 3.644368 2.681503 0.000000 2.456716 3.305892 6.305479 9.223473 8.375950 8.680021 6.958158 7.325777 4.913089 4.071431 4.631052 2.174925 2.665631 3.463867 1.101399 2.150099 10.218132 9.472646 8.965520 8.401774 8.708325 9.451710 7.168652 6.475975 7.112936 7.574958 4.730250 5.578855 2.421321 3.818495 1.794237 0.000000 0.996185 2.393940 7.683380 10.439681 9.979054 9.754103 8.481973 8.223370 6.388717 5.813149 5.925614 4.095426 4.698744 4.835959 3.283051 1.969584 11.522338 10.392684 10.604605 10.296135 10.062160 10.236114 8.340680 8.362015 7.867296 8.077508 6.450073 6.666599 4.612909 4.865649 4.016090 3.435777 0.000000 1.5924781 0.1997448 0.1881174 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= 187 187 188 188 188 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7509 LenP2D= 24750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.27D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.491518902344 -709.503642018507 -0.012123116164 -709.722663162153 -0.219021143645 -708.942869996337 0.779793165815 -709.767602911505 -0.824732915168 -709.847408972568 -0.079806061062 -709.848487897015 -0.001078924447 -709.848584376819 -0.000096479805 -709.848613355331 -0.000028978511 -709.848616554994 -0.000003199664 -709.848737943904 -0.000121388910 -709.848738298205 -0.000000354301 -709.848738200936 0.000000097269 -709.848738423945 -0.000000223009 -709.848738441225 -0.000000017280 -709.848738441766 -0.000000000540 -709.848738441823 -0.000000000058 -709.848738441858 -0.000000000035 -709.848738442 18 7.072256629042e+02 -3.771285903798e+03 1.296116616094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55890057e-01 2.40452752e-01 1.08719106e-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 8 8 7 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 0.026180889 0.013485761 0.013726472 -0.012595506 -0.027119171 -0.029789169 -0.003944785 -0.003133864 0.014537125 -0.003914852 -0.000539222 0.001144025 -0.003296062 0.002430814 0.000290926 -0.002836475 -0.005166180 -0.001321578 -0.000437005 -0.004441543 0.000650166 -0.007301184 0.000325040 0.007180721 0.000252566 0.003625460 -0.003374978 -0.000288236 0.009787650 -0.005310297 -0.000841170 -0.010288867 0.004950716 0.014045432 0.002585510 0.000644158 -0.004503710 0.003168758 -0.000975685 -0.007107925 -0.005281355 0.001052046 0.006716589 0.003843940 0.003094784 -0.015741213 0.014424480 0.017266610 -0.007195306 -0.000811140 0.001031948 -0.000537765 0.000430025 -0.008324825 -0.002750606 0.007129241 -0.002235683 0.001152735 -0.000247813 0.006571456 0.001112606 -0.000466122 0.006604969 -0.001739568 -0.007157169 -0.003292912 -0.002309865 0.005539765 -0.013160840 0.007328027 0.001416684 0.001562660 0.007505422 0.000738286 0.002243678 -0.000768262 -0.001950006 -0.013199720 -0.005540156 0.002079995 -0.002748619 -0.005363336 -0.002665599 0.002408240 0.004455105 0.004214201 -0.003047998 0.004154732 -0.003321633 0.004096079 0.005686011 -0.000136974 0.005068815 0.005899379 0.004634891 0.000817871 0.004523495 -0.007133844 -0.008161161 0.029789169 0.007763151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.862782009702 -709.862871238170 -0.000089228467 -709.862870543241 0.000000694929 -709.862977540223 -0.000106996982 -709.862977521673 0.000000018550 -709.862977792093 -0.000000270420 -709.862977844265 -0.000000052172 -709.862977883015 -0.000000038750 -709.862977883348 -0.000000000334 -709.862977883624 -0.000000000276 -709.862977883647 -0.000000000023 -709.862977883637 0.000000000010 -709.862977884 12 7.063025059266e+02 -3.743829193841e+03 1.282795884004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85935 0.95752 0.88300 1.19859 1.18712 1.05278 0.44503 0.41591 0.27895 1.13254 0.85916 0.97756 0.84949 1.08634 1.05302 1.23545 0.39095 0.21652 0.43732 1.15916 0.83108 0.81110 0.75164 0.94797 0.92674 1.19736 0.10213 0.05747 0.38242 1.17430 0.81428 0.72381 0.61716 0.89795 0.85414 0.90408 0.18635 0.05261 0.17683 1.17429 0.81422 0.72303 0.62930 0.85844 0.88542 0.91646 0.06865 0.13074 0.19279 1.17429 0.81425 0.72448 0.61630 0.85545 0.89686 0.90873 0.05402 0.15188 0.18417 1.17431 0.81423 0.73049 0.64118 0.87140 0.85312 0.91157 0.07908 0.12543 0.19946 1.17432 0.81421 0.73142 0.63884 0.89421 0.80880 0.92900 0.08847 0.09922 0.20388 1.17441 0.81407 0.76566 0.32517 0.82871 0.91372 0.82205 -0.10350 -0.10848 0.10188 1.17432 0.81410 0.74504 0.54173 0.91297 0.89299 0.82810 0.06634 0.16153 0.24283 1.17433 0.81409 0.74641 0.53628 0.91750 0.89728 0.81494 0.09249 0.17077 0.22066 1.17436 0.81406 0.74995 0.39524 0.86222 0.89335 0.83645 -0.13058 -0.14481 0.10613 1.17440 0.81400 0.75112 0.56140 0.91755 0.89290 0.79796 0.11897 0.18445 0.21123 1.17439 0.81402 0.75108 0.56041 0.91813 0.89186 0.80152 0.08395 0.13837 0.23631 1.17420 0.81416 0.72440 0.71409 0.87645 0.91466 0.91572 0.10515 0.18228 0.19795 1.17474 0.81392 0.81422 0.24298 0.74881 0.86787 0.78820 0.15445 0.08032 0.10253 0.51528 0.26406 0.51273 0.29569 0.51354 0.28792 0.51213 0.28150 0.51200 0.28190 0.51345 0.28929 0.51142 0.29366 0.51701 0.26011 0.51919 0.26517 0.51156 0.28787 0.51855 0.24896 0.51769 0.26326 0.51666 0.25495 0.51448 0.23919 0.50691 0.25377 0.50951 0.25400 0.47432 0.15239 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 O O N 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 -0.410654 -0.238356 -0.167070 -0.401516 -0.393339 -0.380431 -0.400287 -0.382374 0.466300 -0.379929 -0.384748 0.443625 -0.423975 -0.370049 -0.619052 0.211963 0.220664 0.191579 0.198541 0.206375 0.206101 0.197259 0.194921 0.222877 0.215640 0.200568 0.232490 0.219051 0.228392 0.246331 0.239322 0.236491 0.373294 0.00000 -1.13150265e+00 4.09568275e-01 -4.47213312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8760 1.0410 -1.1367 3.2630 -87.3956 -95.2465 -93.5227 6.4622 -1.8122 0.0076 4.6593 -3.1916 -1.4678 6.4622 -1.8122 0.0076 6.6610 14.6007 -19.3336 -18.3466 23.8812 -35.0655 27.4490 -7.0189 -6.2766 16.4943 -6094.4070 -726.8058 -332.0379 80.6733 -266.4207 55.9642 33.9555 -106.1987 54.5484 -1262.0285 -1002.3300 -177.8216 98.5963 -27.1164 -27.8609 0 -709.8629779 3.264E-9 3.601E-5 3.4640896,-2.372852,-1.0912376,4.8044571,-1.3472981,0.0056601 C01 [X(C13H17N1O2)] -1.1315027 0.4095683 -0.4472133 @ -0.000040302 -0.000057235 0.000120389 0.000008108 -0.000103743 0.000056843 -0.000015018 0.000022883 -0.000024782 -0.000011291 0.000011365 -0.000009007 0.000002469 0.000004136 0.000009063 0.000019643 -0.000018614 0.000002195 0.000013550 -0.000012918 0.000005546 -0.000020950 -0.000011257 0.000022401 0.000036786 0.000022472 0.000018033 -0.000023713 -0.000003742 0.000003082 0.000005894 -0.000012376 0.000000086 -0.000021532 -0.000061428 0.000015140 0.000023068 0.000015056 -0.000006039 -0.000005409 -0.000021473 0.000035685 0.000053791 0.000025182 -0.000006698 -0.000007815 0.000208026 -0.000174350 0.000000489 0.000001599 0.000001194 0.000001421 0.000001516 -0.000001865 -0.000000275 0.000001670 0.000001258 -0.000001443 -0.000000406 -0.000000561 -0.000004602 0.000001750 -0.000004125 -0.000005063 0.000002861 -0.000001825 0.000001935 -0.000003858 -0.000003197 -0.000006028 0.000002048 -0.000003416 0.000008002 0.000003992 -0.000019349 -0.000007477 0.000008250 -0.000010346 0.000006934 0.000002846 0.000003485 -0.000004541 0.000005613 -0.000003173 -0.000002346 0.000002317 0.000002916 -0.000000400 0.000008688 -0.000028996 0.000000806 -0.000021776 0.000012104 -0.000019620 -0.000010154 0.000001491 0.000014929 -0.000013288 -0.000013182 202.1445999999999 AuxInfo=1/0/N:4,5,6,13,14,10,11,7,8,15,12,9,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s9;s9;;s10s12;s11s12;s12;s1s2s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000038363 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:4,5,6,13,14,10,11,7,8,15,12,9,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s9;s9;;s10s12;s11s12;s12;s1s2s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27989.inp" -scrdir="/scratch/" chk=000038363-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 000038363 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000291 0.000069 0.103910 0.026983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.364633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.8678095986 194 452 194 59 59 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 33 33 33 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 0 202.1445999999999 AuxInfo=1/0/N:4,5,6,13,14,10,11,7,8,15,12,9,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s9;s9;;s10s12;s11s12;s12;s1s2s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322648 0.000000 7.111490 6.915629 0.000000 9.940371 9.726757 2.945420 0.000000 9.366668 9.376326 2.499067 1.543668 0.000000 9.305200 8.773343 2.507936 1.544266 2.522588 0.000000 7.864329 8.021001 1.478228 2.556362 1.544938 2.951215 0.000000 7.796719 7.327062 1.484997 2.535033 2.928957 1.541787 2.482617 0.000000 5.768385 5.599542 1.416951 4.361435 3.786986 3.790967 2.500229 2.509207 0.000000 5.086045 5.464904 2.488777 5.251908 4.381476 4.991624 2.904421 3.752296 1.428531 0.000000 5.371817 4.667144 2.477789 5.251203 4.917867 4.303661 3.818317 3.010547 1.431012 2.438716 0.000000 3.306660 3.237420 4.302810 7.247936 6.568575 6.574123 5.194839 5.211305 2.886569 2.463827 2.462192 0.000000 3.870701 4.432898 3.776160 6.630146 5.769197 6.244314 4.311478 4.925800 2.472212 1.410835 2.808229 1.413101 0.000000 4.238332 3.410295 3.766024 6.625390 6.181610 5.708287 4.966913 4.385251 2.472165 2.811435 1.405163 1.419187 2.424534 0.000000 2.418584 2.479811 5.832211 8.777410 8.073286 8.077346 6.688988 6.704578 4.416059 3.869583 3.863956 1.529498 2.566013 2.565852 0.000000 1.404909 1.250715 6.537227 9.428350 8.905295 8.638963 7.479239 7.173076 5.154752 4.728769 4.477339 2.511408 3.530138 3.191023 1.521064 0.000000 11.012967 10.738264 3.953706 1.106038 2.191247 2.194917 3.516667 3.502446 5.366492 6.268038 6.192654 8.242884 7.642658 7.577546 9.769402 10.462421 0.000000 9.960750 9.880387 3.346395 1.109961 2.183399 2.180483 2.842770 2.811311 4.693581 5.467510 5.647465 7.534572 6.847570 6.985684 9.051648 9.575056 1.781150 0.000000 9.976398 10.187598 3.439938 2.196287 1.106940 3.495193 2.170646 3.927859 4.627704 4.970406 5.866888 7.300290 6.349049 7.066405 8.773014 9.629416 2.552933 2.510880 0.000000 9.625884 9.504214 2.796006 2.176230 1.107445 2.796459 2.169699 3.343506 3.959277 4.611948 4.942334 6.614483 5.914555 6.173462 8.086810 9.045419 2.501495 3.093427 1.786099 0.000000 9.555960 8.878695 2.799135 2.181754 2.799742 1.107365 3.354372 2.174260 3.956522 5.209344 4.299374 6.612427 6.388528 5.672994 8.083027 8.765265 2.512861 3.095021 3.822633 2.617573 0.000000 9.876010 9.213245 3.450592 2.195920 3.494453 1.106909 3.952840 2.171099 4.633023 5.880120 4.963829 7.308813 7.082568 6.341640 8.779428 9.200618 2.557831 2.504466 4.356045 3.818259 1.788039 0.000000 7.794501 8.153812 2.148626 2.879783 2.187180 3.435360 1.117883 2.836294 2.978344 3.142052 4.322502 5.498141 4.511197 5.391108 6.951164 7.585087 3.880829 2.718227 2.459627 3.089763 4.100147 4.261211 0.000000 7.649599 7.978282 2.109000 3.496420 2.166784 3.916865 1.103311 3.416156 2.631787 2.585222 3.995986 4.931016 3.899397 4.942573 6.348845 7.301822 4.333199 3.855492 2.511376 2.437495 4.118673 4.968827 1.791669 0.000000 7.492629 6.720094 2.124047 3.491892 3.922784 2.179181 3.422044 1.100227 2.639005 4.017511 2.566407 4.944151 4.965412 3.887999 6.358931 6.730028 4.344449 3.817349 4.966786 4.154278 2.488419 2.508623 3.824484 4.220518 0.000000 7.742431 7.435116 2.135313 2.813148 3.357680 2.176539 2.791977 1.117349 2.988045 4.004442 3.573598 5.532054 5.160889 4.829139 6.987729 7.279740 3.825036 2.630578 4.171684 4.043324 3.090122 2.470750 2.687176 3.799224 1.781664 0.000000 5.724932 6.396824 2.748110 5.089316 4.053321 5.155634 2.569654 4.071370 2.196041 1.093478 3.442559 3.437713 2.157173 3.904027 4.722622 5.572365 6.083311 5.208938 4.418706 4.407329 5.467968 6.086641 2.609565 2.061029 4.585696 4.198245 0.000000 6.203139 5.171174 2.721709 5.079105 5.017291 3.882271 4.185672 2.763991 2.194929 3.440724 1.094493 3.439600 3.901934 2.154585 4.719823 5.210210 5.929136 5.545706 6.059403 4.975266 3.770519 4.390321 4.757130 4.550339 1.996150 3.458643 4.366786 0.000000 3.724166 4.812770 4.652413 7.382308 6.403714 7.152740 4.933369 5.864066 3.456381 2.166390 3.905071 2.174380 1.096982 3.423601 2.771585 3.719725 8.389228 7.539589 6.837835 6.581358 7.331380 8.017777 5.014571 4.372210 5.993808 6.016386 2.462276 4.998899 0.000000 4.385574 2.973570 4.639656 7.377382 7.059192 6.304152 5.935622 5.043057 3.457677 3.908055 2.163743 2.178787 3.421899 1.096673 2.767216 3.126066 8.284939 7.767407 7.998682 6.992223 6.190629 6.823342 6.385484 5.967027 4.348638 5.508818 5.000628 2.463835 4.335780 0.000000 3.247948 2.687549 6.293835 9.215862 8.522332 8.419879 7.238305 7.133292 4.910591 4.553014 4.155537 2.176631 3.352270 2.803256 1.104702 2.126924 10.152445 9.596935 9.278582 8.405175 8.289296 9.115863 7.635280 6.882908 6.685977 7.548038 5.463989 4.859364 3.644368 2.681504 0.000000 2.456717 3.305892 6.305480 9.223473 8.375951 8.680021 6.958158 7.325778 4.913090 4.071432 4.631053 2.174926 2.665632 3.463868 1.101399 2.150099 10.218132 9.472646 8.965520 8.401774 8.708325 9.451711 7.168653 6.475975 7.112937 7.574959 4.730250 5.578856 2.421321 3.818496 1.794238 0.000000 0.996185 2.393939 7.683381 10.439681 9.979055 9.754103 8.481974 8.223370 6.388717 5.813149 5.925615 4.095426 4.698746 4.835959 3.283051 1.969584 11.522338 10.392684 10.604605 10.296136 10.062161 10.236115 8.340680 8.362016 7.867296 8.077509 6.450073 6.666599 4.612910 4.865650 4.016091 3.435778 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:4,5,6,13,14,10,11,7,8,15,12,9,16,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s9;s9;;s10s12;s11s12;s12;s1s2s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5924779 0.1997448 0.1881174 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= 8515 NPrTT= 43165 LenC2= 7509 LenP2D= 24750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.27D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.530653818107 -709.534891382900 -0.004237564793 -709.741020987549 -0.206129604649 -708.898042778222 0.842978209327 -709.777873556654 -0.879830778432 -709.861225081880 -0.083351525226 -709.862530076829 -0.001304994949 -709.862764339793 -0.000234262964 -709.862783178798 -0.000018839006 -709.862786501194 -0.000003322396 -709.862913945408 -0.000127444213 -709.862914255056 -0.000000309649 -709.862914188013 0.000000067043 -709.862914343580 -0.000000155567 -709.862914366183 -0.000000022603 -709.862914366701 -0.000000000517 -709.862914366799 -0.000000000098 -709.862914366824 -0.000000000025 -709.862914366813 0.000000000011 -709.862914367 19 7.063028284416e+02 -3.743829759199e+03 1.282796206792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615151. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 4.13D+02 1.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.21D+02 3.11D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 3.89D-01 8.38D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.68D-04 1.42D-03. 57 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 2.25D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.77D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 6.36D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 459 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.584 -1.722 143.319 -7.340 -6.769 102.651 356.963 -3.874 293.030 -20.303 -28.443 173.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1889.100S Sat May 6 06:24:01 2017 -18.80683 -18.76213 -14.00953 -10.03384 -9.93911 -9.92759 -9.92713 -9.91439 -9.90634 -9.89882 -9.89758 -9.89708 -9.89699 -9.89647 -9.89445 -9.89380 -1.01138 -0.93137 -0.86018 -0.77005 -0.73104 -0.70210 -0.69140 -0.66621 -0.64448 -0.58823 -0.57611 -0.55256 -0.53522 -0.52151 -0.49609 -0.47649 -0.44079 -0.42924 -0.42015 -0.41607 -0.40811 -0.39917 -0.38741 -0.38563 -0.38131 -0.37568 -0.36362 -0.35993 -0.34814 -0.33785 -0.33379 -0.31643 -0.31052 -0.30740 -0.29597 -0.29124 -0.28380 -0.27646 -0.27142 -0.24202 -0.22601 -0.21769 -0.15902 -0.05002 -0.03027 -0.01463 0.04199 0.08112 0.08330 0.09723 0.09907 0.10043 0.10704 0.11210 0.11735 0.12393 0.12869 0.14505 0.14671 0.15172 0.16144 0.16394 0.17008 0.17524 0.18014 0.18367 0.18654 0.18979 0.19266 0.20408 0.21041 0.21478 0.22410 0.22865 0.24136 0.24453 0.25609 0.26526 0.28709 0.28974 0.29520 0.31020 0.31217 0.31616 0.32054 0.32689 0.33651 0.34379 0.35129 0.35678 0.36610 0.36792 0.38396 0.39375 0.39691 0.39808 0.41130 0.41670 0.42637 0.42921 0.43766 0.44607 0.45020 0.46043 0.47241 0.48156 0.48312 0.49541 0.49849 0.51146 0.53980 0.55595 0.56362 0.59377 0.60677 0.63205 0.63946 0.64942 0.65248 0.69520 0.69818 0.73410 0.74610 0.78610 0.80696 0.80857 0.81609 0.83227 0.84496 0.87656 0.89809 0.91594 0.93832 0.94370 0.95645 0.97260 0.98443 1.00538 1.00956 1.01465 1.04771 1.04907 1.05976 1.09378 1.10230 1.10967 1.13362 1.14453 1.15766 1.16096 1.19233 1.21204 1.26969 1.27846 1.31606 1.35705 1.36971 1.46019 1.47913 1.57831 1.59385 1.66470 22.29734 22.43228 22.49422 22.56332 22.58185 22.58581 22.60353 22.63368 22.66341 22.66638 22.66870 22.73039 22.79561 31.57705 41.45039 41.52117 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 O O N 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 -0.410606 -0.238315 -0.166938 -0.401386 -0.393212 -0.380671 -0.400590 -0.382331 0.466626 -0.380010 -0.384801 0.443656 -0.424077 -0.370141 -0.618917 0.211811 0.220643 0.191542 0.198534 0.206335 0.206143 0.197310 0.194947 0.222928 0.215629 0.200542 0.232454 0.219058 0.228430 0.246342 0.239296 0.236464 0.373303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.037304 -0.238315 -0.166938 0.010799 0.011658 0.022782 0.017286 0.033840 0.466626 -0.147556 -0.165743 0.443656 -0.195647 -0.123799 -0.143157 0.211811 0.00000 -1.14135205e+00 -4.92649536e-01 3.20855657e-01 2.31583659e+02 -1.72190887e+00 1.43318554e+02 -7.34028435e+00 -6.76878764e+00 1.02651448e+02 -18.7982 -7.8957 -0.0010 -0.0008 -0.0007 8.1916 18.7353 30.0255 39.6795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2996 29.3195 39.6546 57.2334 67.4689 122.6370 169.6456 215.4512 238.5228 273.3040 297.5684 347.5037 367.9048 400.8942 409.8893 432.5428 442.7404 460.0552 509.8714 526.8769 555.2297 617.7916 635.7469 671.3893 704.7262 734.6205 799.1528 805.2826 807.0472 827.2372 841.1432 850.7696 854.9090 916.3860 920.4717 926.9201 940.3240 952.1985 956.9824 999.8400 1020.3269 1053.8216 1063.0280 1084.9726 1127.0171 1128.3718 1130.9465 1153.4308 1181.0734 1200.0718 1215.9518 1228.4096 1239.2073 1264.4347 1272.9320 1273.8227 1309.7525 1324.3744 1333.3045 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