Gaussian 09 GINC-KIMIK2110 CBGUSER 000155707 EM64L-G09RevD.01 31-Aug-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 286.1748999999998 0 1 AuxInfo=1/0/N:16,22,20,21,18,19,11,10,12,17,8,7,13,9,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,16.3,18.1,19.1/rA:41OOOO1O1NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s7;s8s10;s8;s1s9s12;s3s4s9;s1s5;s3;s15;s17;s17;s18;s19;s20s21;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s2;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17650.inp" -scrdir="/scratch/" chk=000155707.chk nprocshared=8 mem=21GB #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 000155707 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 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 13 15 6 33 14 16 14 15 7 8 9 10 23 11 12 24 13 14 25 11 26 27 28 29 13 30 31 32 17 34 35 36 18 19 20 37 21 38 22 39 22 40 41 1.4258 1.3599 1.4546 0.9722 1.3634 1.4311 1.2237 1.2213 1.4781 1.4765 1.5465 1.5379 1.0958 1.5317 1.5394 1.0957 1.5392 1.5017 1.1001 1.5293 1.0943 1.0968 1.0966 1.0949 1.5379 1.099 1.0937 1.0985 1.4849 1.0932 1.0942 1.0941 1.3799 1.3799 1.3948 1.0858 1.395 1.086 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 14 2 2 7 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 13 13 14 7 7 7 11 11 26 8 8 8 10 10 28 8 8 8 13 13 30 1 1 1 9 9 12 3 3 4 1 1 5 3 3 3 34 34 35 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 33 16 7 8 8 9 10 23 10 23 23 11 12 24 12 24 24 13 14 25 14 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 30 31 30 31 31 9 12 32 12 32 32 4 9 9 5 17 17 34 35 36 35 36 36 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 115.9099 99.3971 115.4533 106.0266 105.9696 102.3814 105.9498 104.0707 111.031 113.2245 111.0218 111.2073 104.7082 106.6712 112.0566 111.8488 111.9302 109.4538 112.1505 109.5309 109.9197 110.8693 108.2427 105.93 104.7611 113.2902 110.4106 111.733 109.3351 107.2967 104.4113 110.6774 112.8342 109.4222 111.9086 107.5779 112.8449 109.3957 106.2182 110.0225 111.9206 106.1551 110.2836 108.1854 107.9822 111.3233 109.9382 109.0446 126.4085 109.5404 124.0511 126.1214 110.6202 123.2584 108.1165 110.2204 110.2516 108.7232 108.7429 110.7192 118.9595 118.8535 122.187 118.9071 121.7626 119.33 118.9049 122.5492 118.5402 120.0027 120.0054 119.9919 120.0002 120.0245 119.975 119.9981 120.0018 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 15 15 15 13 13 33 33 16 16 14 14 14 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 10 10 10 23 23 23 6 6 6 9 9 9 23 23 23 6 6 6 12 12 12 24 24 24 6 6 6 11 11 11 24 24 24 7 7 7 14 14 14 25 25 25 7 7 13 13 25 25 7 7 7 26 26 26 27 27 27 8 8 8 30 30 30 31 31 31 1 1 5 5 15 15 19 19 15 15 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 40 1 1 1 1 1 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 15 15 6 6 14 14 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 12 32 5 17 7 8 4 9 34 35 36 9 10 23 9 10 23 11 12 24 11 12 24 13 14 25 13 14 25 13 14 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 13 30 31 13 30 31 13 30 31 1 12 32 1 12 32 1 12 32 3 4 3 4 3 4 8 28 29 8 28 29 8 28 29 1 9 32 1 9 32 1 9 32 18 19 18 19 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 -179.9959 58.0351 -59.8515 -0.0008 -179.9414 -125.8162 125.8685 -0.0061 179.9782 -179.9406 61.3461 -61.1855 172.2978 -68.0694 51.6607 -76.8397 42.7931 162.5232 68.1195 -173.1782 -53.4128 -42.7859 75.9165 -164.3181 60.4084 -176.0522 -60.0569 -53.0314 70.508 -173.4967 -178.9486 -55.4092 60.5861 -26.4084 -148.4349 91.1966 88.1629 -33.8636 -154.2321 -146.019 91.9545 -28.414 25.7901 -91.8524 147.5397 -89.348 153.0095 32.4016 147.4055 29.763 -90.8449 -58.4796 64.3545 178.535 55.4505 178.2846 -67.5349 -179.9131 -57.079 57.1015 -161.5575 -41.4618 79.4834 75.6567 -164.2476 -43.3024 -40.1248 79.9709 -159.0839 57.6134 -122.4018 -178.0962 1.8886 -60.8884 119.0964 0.4328 118.9342 -121.9252 123.4711 -118.0275 1.1132 -117.9043 0.5972 119.7378 161.8783 40.5501 -80.9172 39.3945 -81.9337 156.599 -78.3716 160.3003 38.8329 149.9393 -30.1317 -30.0034 149.9256 179.9186 -0.2793 -0.0079 179.7942 -179.9221 -0.8059 0.0045 179.1207 0.0078 179.9643 -179.7992 0.1573 -0.001 179.8006 -179.153 0.6486 -0.0045 -179.9616 -179.9611 0.0818 0.0011 179.9582 -179.8006 0.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12585 LenP2D= 39894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.58D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00419 0.00443 0.00488 0.00575 0.01027 0.01270 0.01291 0.01871 0.01912 0.02145 0.02156 0.02157 0.02158 0.02182 0.02191 0.02245 0.02253 0.02325 0.02466 0.02491 0.02743 0.02986 0.03496 0.03966 0.04063 0.04220 0.04531 0.04682 0.04908 0.05203 0.05268 0.05386 0.05585 0.05650 0.06025 0.06181 0.06842 0.06999 0.07024 0.07189 0.07600 0.07917 0.08308 0.08601 0.09102 0.09965 0.10183 0.10632 0.10756 0.11272 0.14720 0.15352 0.15665 0.15999 0.16000 0.16000 0.16003 0.16033 0.16060 0.16247 0.16631 0.17461 0.18218 0.21395 0.22008 0.22020 0.23645 0.24846 0.24895 0.25030 0.25077 0.25460 0.25865 0.25968 0.26201 0.26702 0.27217 0.28225 0.28351 0.29272 0.31596 0.32323 0.32675 0.33679 0.33798 0.33886 0.34013 0.34071 0.34119 0.34169 0.34202 0.34259 0.34314 0.34338 0.34346 0.34452 0.34835 0.35264 0.35265 0.35269 0.35297 0.35336 0.38721 0.41137 0.42471 0.43187 0.43588 0.46486 0.46791 0.48513 0.49023 0.51696 0.52720 0.54584 0.89107 0.93637 RFO step: Lambda=-2.01946909D-07. 1 2 0.00071030 0.00000026 0.00000031 0.00000026 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 D119 D120 D121 2.82473 2.64710 2.87910 1.87508 2.63711 2.80523 2.36711 2.37448 2.85718 2.85798 2.96257 2.95014 2.07920 2.95322 2.92841 2.07986 2.91065 2.87620 2.08587 2.96154 2.08552 2.08194 2.08208 2.08670 2.91602 2.08912 2.08539 2.08776 2.81878 2.07627 2.08432 2.08382 2.68218 2.68228 2.66373 2.06935 2.66612 2.06627 2.67523 2.06980 2.67480 2.07007 2.07089 2.03030 1.76723 2.01757 1.83073 1.84258 1.76360 1.82717 1.84631 1.90168 1.98164 1.91279 1.98474 1.84207 1.83754 1.89890 1.97489 1.97590 1.92579 1.91632 1.92274 1.87158 1.94043 1.91666 1.89473 1.81882 1.95003 1.91101 1.96609 1.92954 1.88787 1.81903 1.91911 1.94443 1.93085 1.96300 1.88732 1.93160 1.90060 1.92247 1.90399 1.91160 1.89302 1.84240 1.92448 1.87045 1.95580 1.93169 1.93498 2.14684 1.93020 2.20564 2.14363 1.95443 2.18513 1.82862 1.92446 1.92122 1.94210 1.94226 1.90439 2.05837 2.13154 2.09328 2.09503 2.06953 2.11862 2.09106 2.08104 2.11108 2.09449 2.09324 2.09546 2.09750 2.09174 2.09395 2.09501 2.09416 2.09402 -2.73816 1.42925 -0.67843 -0.03348 3.11089 -2.19340 2.23526 0.00648 -3.10303 3.13941 1.04808 -1.05392 3.00548 -1.17965 0.96048 -1.36536 0.73270 2.87283 1.16539 -3.02448 -0.96025 -0.73775 1.35557 -2.86338 1.10579 -3.03470 -0.97583 -0.89951 1.24318 -2.98113 -3.14004 -0.99735 1.06152 -0.44774 -2.57542 1.61670 1.54616 -0.58152 -2.67258 -2.53401 1.62149 -0.46957 0.46326 -1.60673 2.58432 -1.53712 2.67607 0.58393 2.53837 0.46838 -1.62376 -1.08280 1.01003 3.08392 0.92030 3.01313 -1.19617 -3.12886 -1.03603 1.03786 -2.91740 -0.82210 1.34758 1.23359 -2.95430 -0.78461 -0.86364 1.23166 -2.88184 1.56164 -1.54654 -2.59308 0.58193 -0.48291 2.69210 -0.00952 2.05243 -2.11821 2.10751 -2.11372 -0.00118 -2.06122 0.00073 2.11327 2.86146 0.81471 -1.35314 0.77065 -1.27609 2.83925 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0.00105 0.00071 0.00068 0.00117 0.00114 -0.00013 -0.00015 -0.00041 0.00008 0.00006 -0.00019 -0.00009 -0.00011 -0.00036 0.00016 0.00030 -0.00027 0.00005 0.00019 -0.00039 0.00008 0.00022 -0.00036 0.00019 0.00042 -0.00024 -0.00001 0.00009 0.00001 -0.00013 -0.00021 -0.00016 -0.00021 0.00007 0.00002 0.00011 0.00008 0.00020 0.00016 0.00001 0.00008 0.00006 0.00013 -0.00003 0.00001 0.00000 0.00004 -0.00003 -0.00007 -0.00010 -0.00014 2.82523 2.64708 2.87953 1.87504 2.63720 2.80555 2.36688 2.37443 2.85739 2.85821 2.96262 2.94993 2.07920 2.95308 2.92835 2.07984 2.91031 2.87620 2.08588 2.96152 2.08556 2.08196 2.08210 2.08672 2.91591 2.08913 2.08541 2.08772 2.81894 2.07629 2.08428 2.08378 2.68216 2.68227 2.66376 2.06934 2.66620 2.06625 2.67526 2.06980 2.67483 2.07008 2.07090 2.03002 1.76705 2.01747 1.83075 1.84236 1.76349 1.82735 1.84641 1.90174 1.98150 1.91270 1.98466 1.84203 1.83726 1.89893 1.97494 1.97600 1.92589 1.91610 1.92247 1.87152 1.94057 1.91685 1.89494 1.81881 1.95016 1.91095 1.96620 1.92962 1.88763 1.81913 1.91906 1.94458 1.93081 1.96306 1.88711 1.93164 1.90066 1.92232 1.90403 1.91171 1.89292 1.84243 1.92403 1.87031 1.95600 1.93200 1.93501 2.14696 1.93005 2.20567 2.14351 1.95453 2.18515 1.82846 1.92441 1.92114 1.94207 1.94222 1.90473 2.05840 2.13157 2.09322 2.09508 2.06950 2.11861 2.09112 2.08124 2.11083 2.09450 2.09329 2.09539 2.09749 2.09181 2.09388 2.09497 2.09416 2.09405 -2.73862 1.42879 -0.67859 -0.03338 3.11057 -2.19325 2.23559 0.00684 -3.10270 3.13883 1.04765 -1.05468 3.00566 -1.17949 0.96064 -1.36544 0.73259 2.87272 1.16538 -3.02457 -0.96036 -0.73767 1.35556 -2.86341 1.10566 -3.03498 -0.97603 -0.89979 1.24275 -2.98149 -3.14004 -0.99749 1.06145 -0.44762 -2.57550 1.61687 1.54648 -0.58140 -2.67221 -2.53400 1.62131 -0.46950 0.46335 -1.60663 2.58461 -1.53671 2.67650 0.58455 2.53853 0.46855 -1.62340 -1.08301 1.00993 3.08365 0.91991 3.01285 -1.19661 -3.12900 -1.03606 1.03766 -2.91691 -0.82204 1.34806 1.23447 -2.95384 -0.78374 -0.86324 1.23164 -2.88145 1.56271 -1.54549 -2.59237 0.58261 -0.48174 2.69324 -0.00965 2.05228 -2.11862 2.10759 -2.11366 -0.00137 -2.06131 0.00063 2.11291 2.86162 0.81501 -1.35341 0.77070 -1.27590 2.83886 -1.29878 2.93780 0.76938 3.13924 -0.00297 0.00008 3.14105 3.14095 0.00153 -0.00004 -3.13946 -3.14143 -0.00085 -0.00047 3.14011 0.00045 -3.14044 3.13981 -0.00108 0.00057 -3.14133 -3.14000 0.00129 -0.00035 -3.14144 3.14054 -0.00055 -0.00016 3.14092 -3.14145 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000021 0.004124 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.838961e-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 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 13 15 6 33 14 16 14 15 7 8 9 10 23 11 12 24 13 14 25 11 26 27 28 29 13 30 31 32 17 34 35 36 18 19 20 37 21 38 22 39 22 40 41 1.4948 1.4008 1.5236 0.9922 1.3955 1.4845 1.2526 1.2565 1.512 1.5124 1.5677 1.5611 1.1003 1.5628 1.5496 1.1006 1.5403 1.522 1.1038 1.5672 1.1036 1.1017 1.1018 1.1042 1.5431 1.1055 1.1035 1.1048 1.4916 1.0987 1.103 1.1027 1.4194 1.4194 1.4096 1.0951 1.4108 1.0934 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 13 6 14 2 2 7 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 13 13 14 7 7 7 11 11 26 8 8 8 10 10 28 8 8 8 13 13 30 1 1 1 9 9 12 3 3 4 1 1 5 3 3 3 34 34 35 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 33 16 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 15 15 15 13 13 33 33 16 16 14 14 14 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 10 10 10 23 23 23 6 6 6 9 9 9 23 23 23 6 6 6 12 12 12 24 24 24 6 6 6 11 11 11 24 24 24 7 7 7 14 14 14 25 25 25 7 7 13 13 25 25 7 7 7 26 26 26 27 27 27 8 8 8 30 30 30 31 31 31 1 1 5 5 15 15 19 19 15 15 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 1 1 1 1 1 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 13 15 15 6 6 14 14 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 12 32 5 17 7 8 4 9 34 35 36 9 10 23 9 10 23 11 12 24 11 12 24 13 14 25 13 14 25 13 14 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 13 30 31 13 30 31 13 30 31 1 12 32 1 12 32 1 12 32 3 4 3 4 3 4 8 28 29 8 28 29 8 28 29 1 9 32 1 9 32 1 9 32 18 19 18 19 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 -156.8848 81.8902 -38.8713 -1.9182 178.2407 -125.6727 128.0708 0.3711 -177.7907 179.8749 60.0506 -60.3852 172.2014 -67.5888 55.0316 -78.2294 41.9804 164.6008 66.7717 -173.2899 -55.0182 -42.2698 77.6686 -164.0597 63.357 -173.8757 -55.9109 -51.5381 71.2292 -170.806 -179.9112 -57.1439 60.8209 -25.6536 -147.5607 92.6304 88.5882 -33.3189 -153.1278 -145.1882 92.9047 -26.9043 26.5431 -92.0587 148.0705 -88.0706 153.3276 33.4568 145.438 26.8362 -93.0346 -62.0399 57.8706 176.6956 52.7292 172.6398 -68.5353 -179.2706 -59.36 59.4649 -167.1546 -47.1027 77.2109 70.6794 -169.2687 -44.9551 -49.4828 70.5691 -165.1173 89.4752 -88.6102 -148.5724 33.3422 -27.6687 154.2459 -0.5455 117.5958 -121.3645 120.7515 -121.1072 -0.0674 -118.0995 0.0418 121.0816 163.9493 46.6795 -77.5291 44.1552 -73.1147 162.6768 -74.419 168.3112 44.1026 179.8545 -0.1943 0.018 179.9691 179.9578 0.0868 0.0056 -179.8655 -179.9814 -0.0362 -0.0312 179.914 0.0192 -179.9388 179.8865 -0.0714 0.0322 -179.9896 -179.9121 0.0661 -0.0183 -179.9917 179.9396 -0.0338 -0.0075 179.9659 -179.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:16,22,20,21,18,19,11,10,12,17,8,7,13,9,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,16.3,18.1,19.1/rA:41OOOO1O1NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s7;s8s10;s8;s1s9s12;s3s4s9;s1s5;s3;s15;s17;s17;s18;s19;s20s21;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s2;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482276 0.000000 4.254858 4.935077 0.000000 3.089481 5.799830 2.310180 0.000000 2.301992 6.416636 6.240820 4.660814 0.000000 4.039974 1.454558 4.124488 4.689885 5.125813 0.000000 3.784272 2.342601 2.809498 3.470871 5.173337 1.478130 0.000000 3.762874 2.340436 4.943064 4.829726 4.172209 1.476526 2.302375 0.000000 2.433826 3.687396 2.341709 2.410493 4.237141 2.415093 1.546454 2.870776 0.000000 4.414067 2.775032 3.615977 3.707031 5.258189 2.378115 1.537928 2.418833 2.575357 0.000000 4.397348 2.781944 4.904726 4.604980 4.624734 2.382145 2.429494 1.531690 3.241938 1.529288 0.000000 2.401361 3.687871 4.870092 4.262156 2.754370 2.419519 2.866815 1.539417 2.540761 3.219245 2.543799 0.000000 1.425801 4.285133 3.700448 2.768202 2.719058 2.909823 2.560365 2.563791 1.539169 3.012812 3.011567 1.537853 0.000000 3.069927 4.822138 1.363415 1.223715 4.930796 3.749894 2.489853 4.198668 1.501695 3.116790 4.158213 3.850322 2.504180 0.000000 1.359937 6.372416 5.554075 4.080464 1.221296 4.968433 4.896069 4.341747 3.692375 5.285943 4.948556 2.826412 2.361537 4.299961 0.000000 5.278822 6.234688 1.431104 2.722195 7.211380 5.516854 4.139650 6.273648 3.672070 4.674233 6.049587 6.160479 4.866068 2.363071 6.501470 0.000000 2.340198 7.624171 6.343630 4.892647 2.384412 6.188074 6.110793 5.707783 4.760199 6.656571 6.408840 4.178444 3.663352 5.189728 1.484859 7.158144 0.000000 3.558751 8.498110 7.683490 6.240667 2.886702 7.103657 7.224109 6.483353 5.971390 7.725780 7.270474 4.953153 4.772689 6.525397 2.468398 8.533063 1.379872 0.000000 2.708340 8.097812 5.972233 4.610380 3.548983 6.643911 6.347956 6.422736 4.853608 7.030241 7.069432 4.968606 4.110512 4.965181 2.467070 6.595380 1.379892 2.415925 0.000000 4.684959 9.724307 8.586620 7.187356 4.260360 8.314334 8.403899 7.798302 7.071941 8.996619 8.620806 6.269999 6.001936 7.508836 3.747219 9.332915 2.389648 1.394846 2.789683 0.000000 4.076771 9.376587 7.096687 5.828309 4.734325 7.925217 7.663929 7.748070 6.157400 8.406999 8.452051 6.282303 5.490186 6.201304 3.746444 7.602017 2.389741 2.789706 1.394965 2.415901 0.000000 4.891493 10.119953 8.330286 7.012135 5.019102 8.677659 8.596493 8.355420 7.151261 9.297010 9.143702 6.839581 6.301210 7.370245 4.244211 8.921448 2.759353 2.415993 2.416014 1.394865 1.394804 0.000000 4.599327 2.528447 2.465171 3.834044 6.194019 2.132680 1.095836 3.275279 2.192762 2.187552 3.337228 3.913378 3.513455 2.714223 5.810843 3.719903 6.923611 8.086512 6.999995 9.196767 8.257742 9.272537 0.000000 4.544538 2.555332 5.988393 5.908007 4.610877 2.143786 3.286431 1.095721 3.910549 3.339653 2.190957 2.166554 3.501626 5.281209 4.926483 7.338370 6.244079 6.831561 7.094230 8.147647 8.369194 8.835773 4.153815 0.000000 2.529292 3.942472 2.559956 3.063366 4.600259 2.653128 2.181931 3.374306 1.100051 3.515811 4.092577 2.930783 2.153884 2.090930 3.850539 3.906506 4.671565 5.850040 4.636749 6.831871 5.826823 6.821947 2.536345 4.276483 0.000000 4.319423 3.858975 3.411086 3.032156 5.124321 3.309189 2.212160 3.203127 2.704867 1.094328 2.185324 3.616527 3.016362 2.760157 5.144767 4.236251 6.480259 7.612543 6.765127 8.854682 8.137781 9.085267 2.779730 4.177474 3.771278 0.000000 5.485935 2.731411 4.059986 4.518884 6.330028 2.893359 2.178265 3.143010 3.479923 1.096836 2.156967 4.199814 4.093670 3.875278 6.380594 4.988099 7.746904 8.814816 8.090466 10.085048 9.458590 10.372581 2.370843 3.877279 4.320412 1.764752 0.000000 5.467201 2.752157 5.719155 5.605124 5.551316 2.906600 3.161358 2.175947 4.225637 2.157895 1.096584 3.451919 4.093395 5.119031 5.967933 6.830258 7.432563 8.223855 8.141168 9.589017 9.518302 10.170186 3.877358 2.386500 5.018578 2.894294 2.257112 0.000000 4.275198 3.864962 5.327037 4.532177 4.065726 3.305346 3.204452 2.201444 3.628222 2.187908 1.094860 2.650169 2.997547 4.374735 4.583842 6.361304 6.067314 6.873135 6.809426 8.243748 8.190821 8.825222 4.173669 2.771022 4.562534 2.343104 2.905238 1.768160 0.000000 2.510921 3.966047 5.277048 4.878062 3.029603 2.688031 3.415434 2.168240 2.970911 4.099071 3.487780 1.098996 2.174884 4.366437 2.887900 6.616247 3.981142 4.622351 4.782888 5.857177 5.984751 6.444546 4.334490 2.475407 2.951491 4.582149 5.020457 4.289828 3.709873 0.000000 2.833356 4.450650 5.759135 4.811393 2.205100 3.349556 3.789240 2.122857 3.479064 3.790864 2.795506 1.093720 2.194778 4.627406 2.742758 6.970498 4.134306 4.703027 5.143694 6.081982 6.428905 6.826194 4.871466 2.423830 3.955350 4.060632 4.755457 3.598192 2.521970 1.752969 0.000000 2.051027 4.769712 3.933607 2.497166 2.676888 3.552406 2.968543 2.974155 2.174606 2.879209 2.879582 2.161990 1.098510 2.631075 2.621045 4.901933 3.982744 5.079617 4.448120 6.334270 5.840174 6.654012 3.923246 3.916959 3.045107 2.548857 3.960520 3.959096 2.534823 3.045836 2.403649 0.000000 5.822116 0.972151 5.304021 6.363206 6.870231 1.876853 2.935796 2.934094 4.111775 3.663778 3.669319 4.119376 4.776863 5.304439 6.734944 6.630154 7.880980 8.707106 8.321875 9.871070 9.533062 10.245524 2.956020 2.979337 4.111702 4.723856 3.640309 3.659205 4.726876 4.145670 4.941079 5.416025 0.000000 6.171843 6.495834 2.053305 3.792737 8.179349 5.952759 4.639878 6.888464 4.393480 5.263154 6.701987 6.919387 5.729064 3.272404 7.444455 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3.926586 2.184742 3.446647 6.138918 6.687905 3.712407 6.409443 7.583316 7.845841 6.727726 4.287687 5.007345 4.441037 7.585651 5.752601 6.227730 4.922358 4.332266 0.000000 5.825448 11.307277 8.886335 7.998296 4.960287 9.819242 9.597178 9.189013 8.184586 9.919796 9.665969 7.667879 7.119808 8.207666 4.668048 9.339068 3.442973 2.174262 3.928549 1.095290 3.444892 2.181102 10.381023 9.708975 8.225571 9.470615 11.009148 10.666018 9.056888 7.615861 7.260766 7.117413 11.677170 9.989822 9.995904 8.554890 2.526519 5.021872 0.000000 4.826041 9.875310 6.607158 6.935009 5.851639 8.384332 8.141077 8.436212 6.615366 9.081687 9.268205 7.030776 6.288379 6.586102 4.718738 7.068601 3.441550 3.924491 2.174588 3.444474 1.095434 2.180089 8.562243 9.065438 6.137262 8.839393 10.078796 10.329344 9.133194 6.587470 7.252703 6.815840 9.964203 7.299270 8.044986 6.441903 5.019272 2.518510 4.349476 0.000000 6.110586 11.570730 8.534482 8.285338 6.199752 10.048125 9.816038 9.770494 8.289279 10.486100 10.466014 8.249322 7.589007 8.235941 5.414735 8.906469 3.923862 3.439190 3.441649 2.180783 2.180492 1.095870 10.407159 10.339291 8.036086 10.118672 11.548563 11.521060 10.086661 7.948117 8.147689 7.866617 11.774736 9.306550 9.759941 8.121336 4.357060 4.352950 2.512033 2.510313 0.000000 0.4598164 0.1603913 0.1352955 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= 250 250 250 250 250 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 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= 12540 LenP2D= 39578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.04D-03 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1050.17276936032 -1050.11489034240 0.057879017922 -1050.43394218041 -0.319051838011 -1050.42285512246 0.011087057956 -1050.55885567243 -0.136000549973 -1050.58689353981 -0.028037867376 -1050.58741981462 -0.000526274815 -1050.58767220555 -0.000252390933 -1050.58770735542 -0.000035149865 -1050.58781181035 -0.000104454929 -1050.58781158004 0.000000230311 -1050.58781225782 -0.000000677778 -1050.58781235537 -0.000000097551 -1050.58781240762 -0.000000052255 -1050.58781241156 -0.000000003935 -1050.58781241168 -0.000000000121 -1050.58781241173 -0.000000000050 -1050.58781241 17 1.047297830042e+03 -6.200371770448e+03 2.230463039711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 2818572288 MDV= 2260186187 LenX= 2260186187 LenY= 2260119182 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. 3.40728634e-01 -7.80134150e-01 9.14208965e-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 -0.004846712 -0.023805500 0.015771078 0.027435798 0.006975042 -0.001712240 0.009441789 0.001849832 0.015235428 -0.016779125 -0.021890660 -0.034797812 0.010799456 0.037216388 -0.034056765 -0.022028610 -0.002608313 0.013925363 -0.000690889 -0.005010339 0.000536075 -0.015107779 0.003724602 -0.002772044 -0.007998308 0.000976946 0.002548390 0.009138764 -0.010145400 -0.011816963 0.006219819 0.010464446 -0.014485484 0.012332920 0.014645478 0.002581946 0.032382853 0.019454685 -0.007177192 0.001867628 0.027021421 0.018775696 -0.036343272 -0.023010471 0.016663661 0.005886389 -0.023933998 -0.004512154 0.034390563 0.006719683 -0.006402266 -0.018005337 0.017436531 -0.000545844 -0.005908979 -0.027415256 0.007288130 -0.008717310 0.009431891 0.000293665 -0.001866218 -0.012092957 0.002040387 -0.011981389 -0.004318979 0.004075179 -0.002756644 -0.000951634 0.004830278 0.001343324 0.001310300 0.005698334 0.002263729 0.003624556 0.006821770 -0.002037446 -0.005903517 -0.003892028 0.003208403 -0.003190102 0.001746389 0.001631020 0.004364906 -0.000291076 -0.004648293 0.002607199 -0.003698083 -0.000604541 -0.002100396 0.006080788 -0.004293970 -0.001458522 -0.004366478 0.001560779 -0.001675165 -0.005415677 0.007953313 0.004508732 0.017077495 0.003487674 0.001134282 0.005245807 -0.000943330 -0.001872527 -0.007322203 -0.005456601 -0.003527464 -0.003800637 0.004704208 0.004527928 -0.002966993 0.006970257 0.000869373 -0.000911645 -0.004764772 0.004241144 0.000541566 -0.001111303 -0.006219391 0.001225007 -0.006127859 -0.001974775 0.001941151 0.037216388 0.012229895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1050.62116766304 -1050.62133441953 -0.000166756492 -1050.62133388939 0.000000530135 -1050.62148756811 -0.000153678712 -1050.62148251206 0.000005056046 -1050.62148839116 -0.000005879098 -1050.62148842299 -0.000000031828 -1050.62148847325 -0.000000050267 -1050.62148847381 -0.000000000556 -1050.62148847450 -0.000000000688 -1050.62148847452 -0.000000000025 -1050.62148847455 -0.000000000022 -1050.62148847 12 1.045643427603e+03 -6.134196742381e+03 2.198515699890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 2818572288 MDV= 2260186187 LenX= 2260186187 LenY= 2260119182 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. (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 -18.813741 -18.804184 -18.781117 -18.766514 -18.756874 -14.042749 -10.032648 -10.027294 -9.965084 -9.954322 -9.940300 -9.931814 -9.928633 -9.928596 -9.920372 -9.917692 -9.916899 -9.916608 -9.916278 -9.902030 -9.892859 -9.892790 -1.014123 -1.004504 -0.954529 -0.936101 -0.927699 -0.824819 -0.788432 -0.735609 -0.711135 -0.694906 -0.684942 -0.676896 -0.664946 -0.606973 -0.601426 -0.565681 -0.552396 -0.528554 -0.515448 -0.510698 -0.491713 -0.478855 -0.478099 -0.444416 -0.433374 -0.431544 -0.425862 -0.418499 -0.411853 -0.407990 -0.403906 -0.397347 -0.387468 -0.386809 -0.382839 -0.380456 -0.370701 -0.364156 -0.353449 -0.348487 -0.333819 -0.332846 -0.322803 -0.322214 -0.313525 -0.309538 -0.308280 -0.302039 -0.294239 -0.284901 -0.279075 -0.262945 -0.253475 -0.237981 -0.236581 -0.236191 -0.228148 -0.226677 -0.199890 -0.086487 -0.054360 -0.046457 0.002979 0.006392 0.035374 0.044267 0.070227 0.082236 0.093853 0.095995 0.101843 0.102683 0.105059 0.117771 0.124385 0.124804 0.128780 0.132141 0.134351 0.142844 0.149092 0.151792 0.156016 0.160428 0.161716 0.169780 0.171096 0.175828 0.185256 0.188861 0.190992 0.199921 0.205512 0.205778 0.216585 0.225010 0.228451 0.237936 0.244155 0.252102 0.255907 0.259902 0.263539 0.274684 0.277999 0.284664 0.286228 0.288451 0.297476 0.300564 0.316612 0.320125 0.327187 0.335757 0.338978 0.348049 0.351502 0.358045 0.364476 0.367603 0.375030 0.383900 0.387209 0.392568 0.395444 0.399548 0.407079 0.414861 0.420503 0.420843 0.427715 0.432002 0.438791 0.448005 0.460264 0.465791 0.476890 0.482694 0.486856 0.488307 0.496041 0.514637 0.526741 0.532267 0.538879 0.541386 0.560836 0.580829 0.589835 0.604965 0.616573 0.620481 0.635469 0.657950 0.663600 0.675712 0.696061 0.706271 0.718544 0.730837 0.746315 0.764152 0.787780 0.797048 0.808119 0.825760 0.836411 0.844619 0.864480 0.872469 0.874688 0.891056 0.900978 0.902748 0.919667 0.941119 0.945066 0.956893 0.959516 0.984383 0.997362 1.003815 1.020877 1.031443 1.043860 1.050136 1.058223 1.078606 1.086576 1.101566 1.108707 1.124339 1.160183 1.167509 1.185455 1.194519 1.212111 1.224533 1.243796 1.258646 1.272851 1.281164 1.319907 1.366815 1.421820 1.482508 1.496870 1.516674 1.526373 1.669936 1.683452 1.711806 1.775998 1.839963 22.282129 22.406843 22.478346 22.502199 22.519712 22.545812 22.584159 22.593385 22.598895 22.625484 22.659534 22.672625 22.679577 22.687773 22.693506 22.765824 31.513131 41.467969 41.502908 41.545136 41.559647 41.576918 29.115776 29.115093 29.119078 29.116781 29.116940 22.049119 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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 1.13239 0.85926 0.94501 0.92472 0.97775 1.23205 1.20803 0.18794 0.44246 0.40024 1.13255 0.85924 0.96316 0.94056 0.93898 1.34861 1.07944 0.31071 0.54488 0.31062 1.13242 0.85924 0.95368 0.89528 1.24948 0.97102 1.19001 0.46845 0.14687 0.39687 1.13254 0.85914 0.97680 0.85514 1.01748 1.30723 1.05095 0.37058 0.44755 0.21452 1.13252 0.85916 0.97420 0.86122 1.30168 1.03221 1.04336 0.44036 0.31514 0.29333 1.16004 0.83002 0.88767 0.87400 0.74794 0.91005 1.15007 0.09885 0.05220 0.35049 1.17444 0.81389 0.73523 0.61009 0.87221 0.84949 0.84378 0.12970 0.09408 0.10248 1.17443 0.81396 0.73532 0.58885 0.85373 0.87488 0.84211 0.04581 0.14756 0.08873 1.17426 0.81391 0.72315 0.64537 0.86919 0.85212 0.93147 0.03270 0.06882 0.13169 1.17429 0.81421 0.72282 0.63663 0.93508 0.85223 0.87572 0.22436 0.10367 0.12545 1.17430 0.81422 0.72431 0.63013 0.92252 0.86438 0.87072 0.19735 0.13125 0.11804 1.17426 0.81413 0.72347 0.64950 0.87061 0.87541 0.93104 0.09952 0.15263 0.20233 1.17444 0.81397 0.74196 0.58244 0.68977 0.88601 0.96637 -0.02888 0.06275 0.13799 1.17466 0.81380 0.80382 0.28817 0.72055 0.86251 0.84509 0.18022 0.05149 0.06185 1.17461 0.81384 0.80552 0.23245 0.87287 0.78685 0.79064 0.06046 0.12964 0.12383 1.17437 0.81432 0.75156 0.67444 0.98029 0.71940 0.93042 0.20254 0.09091 0.16804 1.17434 0.81388 0.75293 0.48261 0.89142 0.84735 0.87241 -0.07379 0.05472 -0.02334 1.17441 0.81401 0.75588 0.55761 0.91196 0.82722 0.86359 0.02957 0.20582 0.19851 1.17441 0.81399 0.75533 0.56657 0.94770 0.80981 0.84535 0.11764 0.15790 0.15267 1.17441 0.81415 0.75560 0.52390 0.93248 0.82151 0.85244 0.09856 0.13615 0.11374 1.17441 0.81414 0.75548 0.51987 0.90972 0.83260 0.86352 -0.04773 0.20976 0.18818 1.17445 0.81415 0.75970 0.52551 0.93578 0.81403 0.84250 0.11966 0.14499 0.09215 0.51714 0.19766 0.51776 0.22229 0.50681 0.20478 0.51173 0.24703 0.51442 0.24528 0.51488 0.24362 0.51367 0.26806 0.50933 0.25992 0.51049 0.24100 0.51041 0.20764 0.48581 0.15683 0.51301 0.25219 0.50995 0.24909 0.50943 0.24440 0.51043 0.21970 0.51214 0.21889 0.51532 0.25122 0.51545 0.25376 0.51543 0.25237 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 -0.309839 -0.428750 -0.263322 -0.231915 -0.253170 -0.061331 -0.225402 -0.165382 -0.242680 -0.464455 -0.447225 -0.492914 -0.026826 0.197841 0.209305 -0.506281 0.207457 -0.338580 -0.341362 -0.222944 -0.219948 -0.222918 0.285202 0.259952 0.288413 0.241237 0.240297 0.241499 0.218260 0.230745 0.248509 0.281945 0.357361 0.234804 0.240958 0.246171 0.269869 0.268970 0.233456 0.230788 0.232204 0.00000 -6.57230387e-02 -7.68443550e-01 1.05792364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1671 -1.9532 2.6890 3.3277 -111.5696 -116.1279 -131.3942 0.8220 0.5473 -1.1032 8.1277 3.5693 -11.6970 0.8220 0.5473 -1.1032 -146.9645 -55.8561 34.1342 18.8976 -26.7752 19.0833 3.6135 8.2928 11.4848 20.1704 -6818.8476 -1982.9668 -764.5329 -283.8680 132.5169 -386.4115 34.7136 83.1751 6.9886 -1614.6981 -1257.1879 -519.5307 -46.8207 -18.4229 -28.0368 0 -1050.6214885 3.835E-9 4.75E-5 6.0427169,2.6537169,-8.6964338,0.6111713,0.4069352,-0.8201741 C01 [X(C16H19N1O5)] -0.065723 -0.7684436 1.0579236 @ -0.000122364 -0.000012003 0.000021087 0.000100445 0.000036914 0.000016089 -0.000011820 0.000047941 0.000078599 0.000031597 0.000024847 0.000157448 0.000005846 -0.000044835 0.000036371 -0.000077806 -0.000047190 0.000064090 0.000013635 0.000001565 -0.000047595 0.000011749 0.000084061 -0.000074095 -0.000099191 0.000024349 -0.000011450 -0.000037529 -0.000009511 0.000048205 -0.000036965 -0.000034132 0.000057687 -0.000014010 -0.000062526 0.000014974 0.000238707 -0.000026136 -0.000036076 -0.000012338 -0.000013853 -0.000230320 0.000072363 0.000093645 -0.000003257 -0.000008719 -0.000056692 -0.000099549 -0.000064659 -0.000031710 -0.000010104 0.000031930 -0.000004478 0.000011448 0.000046236 0.000052247 -0.000039074 -0.000007410 0.000017296 -0.000006765 -0.000009488 -0.000019873 0.000022177 -0.000016478 -0.000000922 0.000009921 -0.000005371 -0.000010702 -0.000012060 -0.000003205 -0.000006690 0.000004491 0.000015231 -0.000004616 0.000011180 0.000010594 -0.000014964 -0.000016946 0.000001706 -0.000022910 -0.000008449 0.000003764 0.000004385 -0.000004171 0.000014843 0.000011390 -0.000007872 -0.000006634 0.000003870 0.000004967 0.000007236 0.000018789 0.000006227 -0.000018458 0.000008106 0.000003051 -0.000005655 -0.000009547 -0.000013158 -0.000002183 -0.000002596 -0.000000322 0.000004627 -0.000000855 0.000011015 -0.000007700 0.000001133 0.000021577 -0.000003101 0.000010221 0.000007095 -0.000021422 -0.000016821 0.000009658 -0.000004098 0.000003781 0.000003482 -0.000009966 0.000004074 0.000001906 -0.000003937 0.000004949 -0.000001482 286.1748999999998 AuxInfo=1/0/N:16,22,20,21,18,19,11,10,12,17,8,7,13,9,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,16.3,18.1,19.1/rA:41OOOO1O1NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s7;s8s10;s8;s1s9s12;s3s4s9;s1s5;s3;s15;s17;s17;s18;s19;s20s21;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s2;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000155707 EM64L-G09RevD.01 31-Aug-2017 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:16,22,20,21,18,19,11,10,12,17,8,7,13,9,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,16.3,18.1,19.1/rA:41OOOO1O1NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s7;s8s10;s8;s1s9s12;s3s4s9;s1s5;s3;s15;s17;s17;s18;s19;s20s21;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s2;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7193.inp" -scrdir="/scratch/" chk=000155707-Freq.chk nprocshared=8 mem=21GB #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 000155707 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| 0.000608 0.000091 0.086272 0.027011 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.397938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1839.4161697214 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:16,22,20,21,18,19,11,10,12,17,8,7,13,9,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,16.3,18.1,19.1/rA:41OOOO1O1NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s7;s8s10;s8;s1s9s12;s3s4s9;s1s5;s3;s15;s17;s17;s18;s19;s20s21;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s2;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.614804 0.000000 3.899123 5.403853 0.000000 3.364498 5.696645 2.328269 0.000000 2.334320 6.812971 5.797285 4.382595 0.000000 4.110870 1.523556 4.412179 4.644618 5.463758 0.000000 3.808308 2.406517 3.218097 3.313716 5.227904 1.511952 0.000000 3.844111 2.417772 5.220187 4.801698 4.564936 1.512376 2.334429 0.000000 2.417043 3.766552 2.399590 2.479303 4.197170 2.438418 1.567725 2.901976 0.000000 4.435601 2.856355 4.170811 3.408679 5.194130 2.451003 1.561149 2.470184 2.617230 0.000000 4.463896 2.855533 5.364151 4.447207 4.765185 2.448711 2.468694 1.562779 3.298685 1.567179 0.000000 2.492648 3.764891 4.928686 4.395350 3.242860 2.433975 2.894079 1.549646 2.557097 3.275829 2.597703 0.000000 1.494785 4.333112 3.684078 2.935943 2.759693 2.907399 2.542789 2.543790 1.540251 2.988002 2.995727 1.543089 0.000000 2.990191 4.924969 1.395501 1.252622 4.603811 3.803300 2.533649 4.262391 1.522020 3.185871 4.251748 3.895491 2.526420 0.000000 1.400786 6.706019 5.067528 4.071202 1.256518 5.241061 4.977412 4.646840 3.688039 5.301405 5.104673 3.191247 2.460458 4.063994 0.000000 4.993711 6.696145 1.484463 2.734441 6.666730 5.813915 4.504498 6.571206 3.774974 5.192267 6.509532 6.271991 4.909706 2.437442 5.967715 0.000000 2.398188 7.956929 5.699599 4.991471 2.442231 6.450310 6.195923 5.996077 4.765182 6.681378 6.566427 4.491648 3.779910 4.956923 1.491632 6.438496 0.000000 3.701959 9.159229 6.999625 6.045632 2.889784 7.678767 7.443963 7.050389 6.068485 7.758922 7.517091 5.542433 4.950484 6.197572 2.494637 7.619896 1.419351 0.000000 2.772497 8.168939 5.387912 5.250030 3.713899 6.647490 6.387559 6.495862 4.867464 7.154032 7.227084 5.041684 4.266055 4.984183 2.547868 6.082730 1.419404 2.457640 0.000000 4.848505 10.377546 7.870175 7.121362 4.298533 8.873512 8.642201 8.339155 7.197622 9.061988 8.878272 6.809849 6.206442 7.238949 3.796759 8.373510 2.450384 1.409586 2.833261 0.000000 4.183331 9.517297 6.482324 6.461466 4.889251 8.000106 7.753299 7.877206 6.221120 8.551448 8.635088 6.409850 5.676820 6.234350 3.831266 7.007259 2.448713 2.829060 1.410848 2.452255 0.000000 5.041768 10.539306 7.646823 7.303234 5.125195 9.016128 8.778954 8.703124 7.264130 9.413786 9.374924 7.182036 6.511589 7.256284 4.318931 8.102805 2.827991 2.446813 2.449836 1.415672 1.415445 0.000000 4.597029 2.570318 2.970325 3.641790 6.206992 2.139503 1.100266 3.305523 2.196656 2.242667 3.397103 3.926673 3.496091 2.750852 5.849296 4.158178 6.959999 8.261074 6.982722 9.391560 8.292399 9.407143 0.000000 4.656481 2.581964 6.241330 5.899413 5.198367 2.138091 3.303415 1.100617 3.933610 3.396162 2.238173 2.190531 3.502041 5.340988 5.349870 7.622872 6.648676 7.629018 7.166642 8.898349 8.506381 9.289362 4.158864 0.000000 2.563265 3.947341 2.443254 3.295118 4.701514 2.590750 2.168289 3.340583 1.103794 3.532755 4.104074 2.890578 2.177945 2.145780 3.959259 3.912767 4.796712 6.183452 4.612919 7.184670 5.890727 7.062103 2.498960 4.217140 0.000000 4.280855 3.945278 3.936451 2.637244 4.835013 3.369694 2.220546 3.249000 2.718934 1.103612 2.237422 3.661626 2.967769 2.803034 4.998973 4.740147 6.351439 7.353587 6.893649 8.649856 8.263778 9.053283 2.826567 4.241976 3.781216 0.000000 5.506387 2.805137 4.703341 4.138747 6.275531 2.968191 2.190621 3.208910 3.512109 1.101713 2.209574 4.264184 4.071522 3.929421 6.399713 5.597757 7.769505 8.852239 8.200590 10.150920 9.589806 10.482567 2.418817 3.949895 4.325095 1.786030 0.000000 5.540435 2.805143 6.255278 5.414887 5.744085 2.966263 3.204433 2.198091 4.285108 2.210588 1.101791 3.497542 4.080086 5.223881 6.155850 7.373766 7.621431 8.534399 8.295652 9.905019 9.701027 10.430156 3.947896 2.419812 5.022999 2.975202 2.342171 0.000000 4.326018 3.945387 5.746902 4.417775 4.097450 3.368167 3.250800 2.218416 3.688566 2.235689 1.104236 2.697057 2.979684 4.479778 4.672569 6.798131 6.163859 6.955504 7.010269 8.350961 8.396945 8.990981 4.245490 2.819269 4.585412 2.414233 2.972849 1.786242 0.000000 2.612211 3.992164 5.127735 5.022717 3.751295 2.630298 3.371943 2.175596 2.903236 4.114364 3.535666 1.105516 2.172366 4.322691 3.416627 6.539953 4.456612 5.572882 4.774816 6.713515 6.068730 6.926630 4.253583 2.510772 2.805072 4.583563 5.039930 4.334500 3.767773 0.000000 2.857954 4.587268 5.817689 4.947383 2.744904 3.411899 3.852552 2.190286 3.497063 3.902312 2.919192 1.103538 2.176529 4.672391 3.053599 7.079865 4.379375 5.195148 5.188037 6.512039 6.506379 7.078219 4.926221 2.529592 3.911144 4.155785 4.889251 3.725995 2.634214 1.792381 0.000000 2.104738 4.798595 4.026336 2.592865 2.451000 3.550070 2.937231 2.947882 2.189674 2.816957 2.832847 2.194570 1.104793 2.675429 2.567303 5.035115 3.990456 4.966260 4.719932 6.295371 6.103535 6.778606 3.903996 3.921593 3.087455 2.465042 3.902195 3.919251 2.491885 3.081867 2.433220 0.000000 6.012208 0.992249 5.717305 6.334077 7.395003 1.973803 3.029018 3.053856 4.224323 3.768167 3.775171 4.239990 4.877995 5.427388 7.169912 7.043659 8.320171 9.565445 8.398348 10.718441 9.693926 10.777814 3.003381 3.042272 4.149159 4.830509 3.723768 3.735502 4.840220 4.215078 5.111388 5.496050 0.000000 5.723214 7.114250 2.059742 3.799243 7.568892 6.311136 5.108597 7.239445 4.457441 5.967749 7.302104 6.981358 5.707585 3.315413 6.771587 1.098714 7.127101 8.345516 6.584127 8.997775 7.397509 8.574212 4.588905 8.244708 4.364258 5.644105 6.289792 8.125646 7.690026 7.119020 7.860236 5.967443 7.330827 0.000000 5.563258 6.697590 2.134083 2.719798 7.010976 5.985690 4.553428 6.699174 4.117943 4.957729 6.389575 6.584761 5.241623 2.729878 6.482447 1.102972 7.106633 8.232867 6.919120 9.072231 7.902470 8.925520 4.154896 7.765241 4.478157 4.412220 5.205443 7.167920 6.670352 7.000043 7.358515 5.185947 7.142135 1.817448 0.000000 4.821602 7.432332 2.131552 2.717452 6.321505 6.406162 5.125252 6.982649 4.140069 5.722770 6.922168 6.465658 4.998672 2.729333 5.596387 1.102711 5.891859 6.967753 5.534775 7.630369 6.351945 7.357796 4.969431 8.050804 4.309438 5.135117 6.257557 7.862709 7.051989 6.742904 7.159615 5.036436 7.818301 1.817332 1.796951 0.000000 4.040660 9.224598 7.459244 6.206766 2.546293 7.802955 7.580854 6.989010 6.329194 7.684983 7.307821 5.541300 5.053385 6.496134 2.665829 8.092014 2.168073 1.095051 3.440019 2.189511 3.923846 3.448692 8.478153 7.525037 6.600657 7.243326 8.769133 8.272886 6.614059 5.730354 5.008681 4.879728 9.711718 8.908175 8.588046 7.465388 0.000000 2.406722 7.418262 4.533158 4.774538 4.019067 5.915735 5.644842 5.979822 4.125879 6.582711 6.785468 4.634928 3.811176 4.288828 2.764025 5.333787 2.173992 3.443138 1.093423 3.926586 2.184742 3.446647 6.138918 6.687905 3.712407 6.409443 7.583315 7.845841 6.727726 4.287686 5.007346 4.441037 7.585651 5.752600 6.227730 4.922357 4.332266 0.000000 5.825448 11.307278 8.886336 7.998297 4.960287 9.819243 9.597178 9.189014 8.184586 9.919796 9.665969 7.667879 7.119808 8.207666 4.668049 9.339068 3.442973 2.174263 3.928550 1.095291 3.444892 2.181102 10.381023 9.708976 8.225571 9.470616 11.009148 10.666018 9.056889 7.615860 7.260766 7.117414 11.677170 9.989822 9.995905 8.554890 2.526520 5.021873 0.000000 4.826041 9.875310 6.607158 6.935008 5.851639 8.384332 8.141076 8.436212 6.615365 9.081687 9.268204 7.030776 6.288379 6.586101 4.718738 7.068600 3.441550 3.924491 2.174588 3.444475 1.095434 2.180089 8.562243 9.065438 6.137262 8.839393 10.078795 10.329344 9.133194 6.587469 7.252703 6.815840 9.964202 7.299270 8.044986 6.441903 5.019272 2.518509 4.349476 0.000000 6.110587 11.570731 8.534483 8.285338 6.199752 10.048126 9.816039 9.770495 8.289279 10.486100 10.466013 8.249322 7.589007 8.235941 5.414735 8.906469 3.923862 3.439191 3.441650 2.180783 2.180492 1.095871 10.407159 10.339292 8.036087 10.118673 11.548564 11.521061 10.086661 7.948117 8.147690 7.866617 11.774736 9.306550 9.759941 8.121336 4.357061 4.352951 2.512033 2.510314 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:16,22,20,21,18,19,11,10,12,17,8,7,13,9,15,14,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,16.3,18.1,19.1/rA:41OOOO1O1NCCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s7;s8s10;s8;s1s9s12;s3s4s9;s1s5;s3;s15;s17;s17;s18;s19;s20s21;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s2;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4598164 0.1603913 0.1352955 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= 12540 LenP2D= 39578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.04D-03 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1050.22150019178 -1050.06564197938 0.155858212398 -1050.44363975063 -0.377997771247 -1050.40494241998 0.038697330648 -1050.56706126808 -0.162118848097 -1050.62001704728 -0.052955779205 -1050.62071984720 -0.000702799913 -1050.62117802518 -0.000458177982 -1050.62125837834 -0.000080353163 -1050.62126280693 -0.000004428590 -1050.62147561644 -0.000212809505 -1050.62147610540 -0.000000488963 -1050.62147602416 0.000000081244 -1050.62147647582 -0.000000451660 -1050.62147653640 -0.000000060585 -1050.62147653963 -0.000000003228 -1050.62147654004 -0.000000000407 -1050.62147654005 -0.000000000010 -1050.62147654005 -0.000000000007 -1050.62147654 19 1.045643477020e+03 -6.134196573626e+03 2.198515450344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073390. IVT= 222364 IEndB= 222364 NGot= 2818572288 MDV= 2260185759 LenX= 2260185759 LenY= 2260118754 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= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863167. 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= 3.54D+02 8.74D+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= 8.38D+01 3.64D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.32D-01 8.34D-02. 123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 9.69D-05 6.84D-04. 86 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.64D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.65D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 9.36D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.525 -10.671 172.445 -1.774 -23.520 154.726 388.171 -15.310 287.852 -8.411 -83.856 325.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3139.900S 2017-08-31T17:36:28.000+02:00 -18.81375 -18.80418 -18.78111 -18.76651 -18.75687 -14.04275 -10.03265 -10.02730 -9.96509 -9.95432 -9.94031 -9.93180 -9.92864 -9.92860 -9.92038 -9.91770 -9.91691 -9.91661 -9.91628 -9.90202 -9.89286 -9.89279 -1.01413 -1.00451 -0.95453 -0.93610 -0.92770 -0.82482 -0.78844 -0.73561 -0.71114 -0.69491 -0.68495 -0.67690 -0.66495 -0.60697 -0.60143 -0.56568 -0.55240 -0.52856 -0.51545 -0.51070 -0.49172 -0.47886 -0.47810 -0.44442 -0.43338 -0.43155 -0.42586 -0.41850 -0.41185 -0.40799 -0.40391 -0.39735 -0.38747 -0.38681 -0.38284 -0.38046 -0.37070 -0.36416 -0.35345 -0.34849 -0.33382 -0.33285 -0.32281 -0.32222 -0.31353 -0.30954 -0.30828 -0.30204 -0.29424 -0.28490 -0.27908 -0.26295 -0.25347 -0.23798 -0.23658 -0.23620 -0.22815 -0.22668 -0.19989 -0.08649 -0.05435 -0.04646 0.00298 0.00640 0.03537 0.04426 0.07023 0.08221 0.09386 0.09599 0.10184 0.10268 0.10506 0.11777 0.12438 0.12480 0.12877 0.13214 0.13435 0.14284 0.14909 0.15179 0.15601 0.16043 0.16172 0.16978 0.17110 0.17583 0.18525 0.18885 0.19099 0.19992 0.20550 0.20575 0.21657 0.22493 0.22843 0.23793 0.24414 0.25207 0.25589 0.25989 0.26354 0.27466 0.27799 0.28464 0.28620 0.28845 0.29747 0.30057 0.31660 0.32007 0.32717 0.33575 0.33898 0.34804 0.35145 0.35804 0.36447 0.36761 0.37503 0.38390 0.38720 0.39254 0.39545 0.39952 0.40706 0.41486 0.42050 0.42082 0.42772 0.43199 0.43879 0.44801 0.46025 0.46579 0.47690 0.48268 0.48684 0.48831 0.49593 0.51463 0.52673 0.53226 0.53889 0.54138 0.56082 0.58082 0.58982 0.60496 0.61658 0.62048 0.63547 0.65794 0.66361 0.67573 0.69607 0.70626 0.71854 0.73082 0.74632 0.76416 0.78777 0.79702 0.80807 0.82575 0.83640 0.84460 0.86447 0.87246 0.87469 0.89106 0.90098 0.90274 0.91967 0.94111 0.94506 0.95688 0.95952 0.98436 0.99737 1.00380 1.02088 1.03143 1.04385 1.05013 1.05822 1.07859 1.08657 1.10156 1.10868 1.12432 1.16017 1.16751 1.18545 1.19451 1.21210 1.22452 1.24377 1.25863 1.27285 1.28114 1.31990 1.36681 1.42181 1.48251 1.49686 1.51667 1.52637 1.66993 1.68345 1.71178 1.77600 1.83998 22.28212 22.40684 22.47834 22.50219 22.51971 22.54581 22.58415 22.59338 22.59890 22.62548 22.65953 22.67262 22.67958 22.68777 22.69350 22.76582 31.51313 41.46797 41.50290 41.54514 41.55964 41.57692 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 -0.309855 -0.428763 -0.263276 -0.231860 -0.253149 -0.061282 -0.225547 -0.165324 -0.242993 -0.464506 -0.447033 -0.493044 -0.026410 0.197831 0.209193 -0.506225 0.207491 -0.338608 -0.341366 -0.222912 -0.219958 -0.222917 0.285222 0.259938 0.288458 0.241247 0.240308 0.241461 0.218192 0.230741 0.248508 0.281846 0.357357 0.234793 0.240951 0.246190 0.269888 0.268968 0.233439 0.230802 0.232206 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 -0.309855 -0.071406 -0.263276 -0.231860 -0.253149 -0.061282 0.059674 0.094615 0.045465 0.017049 0.012620 -0.013796 0.255436 0.197831 0.209193 0.215709 0.207491 -0.068719 -0.072398 0.010527 0.010844 0.009289 0.00000 -1.42568225e-01 7.57773036e-01 -1.05799943e+00 2.48525240e+02 -1.06710050e+01 1.72444955e+02 -1.77353287e+00 -2.35203508e+01 1.54726479e+02 -8.4218 -2.8776 -0.0008 -0.0007 -0.0006 5.8840 23.2444 28.3184 33.8261 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 23.2007 28.2684 33.7944 49.6768 64.9372 83.6601 85.9348 104.3764 124.2169 154.2922 167.1500 179.0338 201.4466 226.8852 236.6862 258.5390 272.6177 279.2125 313.6531 330.0907 355.3611 399.6342 404.5779 418.6468 450.4290 460.6276 485.2545 516.7060 605.4405 614.1692 665.6817 678.3642 679.9786 701.7414 705.0588 736.3806 739.8045 782.6729 793.2078 795.7585 809.3684 843.5032 852.4353 857.2149 864.8352 888.4542 910.1543 950.1311 954.3183 970.1878 978.2761 990.5600 995.9661 1008.3597 1009.1080 1015.7963 1020.2786 1040.3792 1053.8738 1070.6252 1081.2872 1087.2014 1114.1866 1129.0714 1149.4495 1152.0204 1165.2819 1173.6898 1181.8392 1189.8655 1203.3374 1222.4866 1235.5742 1244.4495 1253.4093 1260.6978 1281.0622 1289.7479 1298.8688 1300.9301 1314.8534 1321.9725 1325.9281 1355.9693 1373.1694 1389.8329 1422.7954 1438.0548 1452.0167 1459.3995 1463.9055 1466.2186 1477.7639 1482.2835 1584.3198 1611.3706 1620.1308 1637.9118 3005.9485 3014.3172 3020.8366 3033.4905 3041.1654 3056.7977 3075.0836 3083.4782 3085.1224 3088.4083 3104.1540 3108.3066 3129.7280 3142.3191 3151.7112 3155.0377 3166.9907 3178.6222 3557.7385 4.7741 4.2578 5.6329 4.5607 5.9554 3.3330 1.3106 4.0307 4.3240 5.4328 3.2019 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