Gaussian 09 GINC-KIMIK2025 CBGUSER 000233531 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,11,15,14,12,10,9,8,6,4,5,13,7,3,1,2/CRV:1.3,3.3,12.3,16.1/rA:41OO1NCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s9;s7;s10;s1s2s7;s12;s14;s15;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s3;s3;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26618.inp" -scrdir="/scratch/" chk=000233531.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 39 13 7 34 35 5 6 17 18 7 19 20 8 21 22 11 13 9 23 24 10 25 26 12 27 28 29 30 31 14 32 33 15 36 37 16 38 40 41 1.3707 0.9949 1.2091 1.479 1.0168 1.0172 1.5332 1.5353 1.1079 1.108 1.5452 1.1099 1.1104 1.5346 1.1074 1.1074 1.5335 1.5569 1.5346 1.1073 1.1073 1.5347 1.1073 1.1072 1.5343 1.1072 1.1073 1.0983 1.0962 1.0993 1.5358 1.1071 1.1077 1.5005 1.109 1.111 1.3316 1.0919 1.0798 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 34 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 5 5 11 6 6 6 9 9 23 8 8 8 10 10 25 9 9 9 12 12 27 7 7 7 29 29 30 10 10 10 14 14 32 1 1 2 12 12 12 15 15 36 14 14 16 15 15 40 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 39 34 35 35 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 11 13 11 13 13 9 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 2 7 7 15 36 37 36 37 37 16 38 38 40 41 41 112.7228 112.1004 112.108 107.6842 110.9366 110.4523 110.2197 109.5757 109.5042 106.0307 114.1247 109.7376 109.6734 108.6044 108.2059 106.1809 111.3156 109.9094 109.9309 109.8541 109.8405 105.8452 110.4141 109.0557 110.2954 111.184 108.4795 107.3654 111.3716 109.9223 109.9186 109.8508 109.8545 105.7714 111.393 109.8921 109.8878 109.8501 109.8744 105.7915 111.3697 109.8873 109.8584 109.9081 109.8908 105.7753 111.3434 112.4472 110.5266 107.4984 108.0116 106.7896 111.4044 109.9172 109.9919 109.9839 109.5421 105.8509 119.9688 111.8784 128.1521 111.6233 109.7779 110.0602 111.053 108.7904 105.3429 123.6977 114.8507 121.4466 123.2033 123.953 112.8436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 34 34 34 35 35 35 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 3 5 5 5 13 13 13 3 3 5 5 11 11 6 6 6 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 32 32 32 33 33 33 12 12 36 36 37 37 14 14 38 38 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 13 13 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 2 7 5 11 13 5 11 13 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 11 13 3 11 13 3 11 13 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 10 25 26 10 25 26 10 25 26 12 27 28 12 27 28 12 27 28 14 32 33 14 32 33 14 32 33 15 36 37 15 36 37 15 36 37 16 38 16 38 16 38 40 41 40 41 -0.3373 179.9251 -178.0042 59.5508 -58.1213 -56.7505 -179.1955 63.1325 177.2882 55.1431 -61.133 55.5826 -66.5625 177.1614 -61.2539 176.601 60.3248 179.7389 57.7968 -58.3215 -58.0437 -179.9858 63.8959 57.862 -64.0801 179.8016 64.3223 -174.4895 -56.6487 -172.9131 -51.7248 66.1159 -58.0629 63.1253 -179.0339 179.901 -58.1146 57.9146 -58.1248 63.8596 179.8888 57.909 179.8933 -64.0774 -179.9217 -59.21 60.0261 58.0975 178.8092 -61.9547 -60.4159 60.2958 179.5319 176.4569 -3.254 -62.4988 117.7903 57.7473 -121.9636 -179.9579 -57.9808 58.0373 58.0164 179.9935 -63.9884 -57.9343 64.0427 -179.9391 179.9579 -58.0106 57.9681 57.9565 179.988 -64.0332 -58.0295 64.002 179.9807 -179.9984 57.83 -58.3351 57.9821 -64.1894 179.6454 -58.0274 179.801 63.6358 179.8196 56.2335 -59.2752 -58.0474 178.3665 62.8578 57.8955 -65.6905 178.8007 -137.0938 43.7036 -14.2323 166.565 101.2638 -77.9388 -178.9881 1.0463 0.1638 -179.8018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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= 10731 NPrTT= 53061 LenC2= 8537 LenP2D= 26922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.19D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00147 0.00215 0.00278 0.00296 0.00304 0.00308 0.00311 0.00313 0.00323 0.00340 0.00375 0.01685 0.02060 0.02961 0.02991 0.03008 0.03305 0.03414 0.03417 0.03422 0.03426 0.03453 0.03549 0.04051 0.04080 0.04688 0.04770 0.04772 0.04773 0.04776 0.04809 0.04864 0.05305 0.05473 0.05500 0.05711 0.05736 0.06071 0.08204 0.08348 0.08409 0.08410 0.08420 0.08424 0.08788 0.09372 0.12033 0.12203 0.12251 0.12266 0.12273 0.12275 0.12442 0.12826 0.14114 0.14383 0.15657 0.15931 0.16000 0.16004 0.16016 0.16025 0.16053 0.16183 0.16345 0.21412 0.21838 0.21902 0.21908 0.21909 0.21937 0.21978 0.22088 0.23726 0.24826 0.25549 0.28066 0.28795 0.28857 0.28967 0.28998 0.29021 0.29029 0.29180 0.29847 0.31852 0.32501 0.32527 0.32641 0.32698 0.32808 0.32834 0.32856 0.32866 0.32875 0.32886 0.32888 0.32891 0.32895 0.32898 0.32904 0.32906 0.33772 0.33939 0.34124 0.34176 0.34456 0.35209 0.36090 0.36820 0.44635 0.44852 0.48767 0.49622 0.59430 0.92424 RFO step: Lambda=-4.96403128D-09. 1 2 0.00087764 0.00000040 0.00000027 0.00000003 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 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 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 2.65515 1.88252 2.36427 2.78321 1.94059 1.93967 2.91866 2.92167 2.09729 2.09607 2.95049 2.09064 2.09154 2.91961 2.09774 2.09776 2.93006 2.93728 2.92028 2.09800 2.09794 2.91995 2.09780 2.09814 2.91976 2.09842 2.09790 2.08176 2.09109 2.08507 2.93384 2.09767 2.09457 2.86126 2.09312 2.10015 2.56463 2.08342 2.07122 2.07394 1.90453 1.96720 1.97512 1.92147 1.95683 1.92195 1.92203 1.90272 1.89368 1.86403 2.01254 1.90776 1.90915 1.89244 1.85265 1.88503 1.97587 1.90520 1.90726 1.90833 1.90824 1.85504 1.91640 1.89472 1.94177 1.91432 1.89828 1.89821 1.97669 1.90748 1.90731 1.90630 1.90812 1.85392 1.97713 1.90839 1.90601 1.90721 1.90714 1.85392 1.97554 1.90798 1.90763 1.90701 1.90781 1.85393 1.93723 1.94100 1.89499 1.88946 1.91184 1.88862 1.97019 1.90829 1.91551 1.90647 1.90343 1.85646 2.11703 1.96182 2.20432 1.96869 1.91445 1.88865 1.91729 1.90902 1.86251 2.19134 2.01722 2.07459 2.12505 2.12013 2.03801 0.00199 3.13632 2.96356 0.87090 -1.21727 -1.12496 3.06556 0.97739 -3.12204 1.02442 -1.03619 1.03941 -1.09732 3.12525 -1.01174 3.13472 1.07410 -3.12300 1.03027 -0.99171 -0.99027 -3.12018 1.14102 1.03360 -1.09631 -3.11830 1.07864 -3.12387 -1.04987 -3.05965 -0.97897 1.09503 -1.03808 1.04260 3.11660 -3.10829 -0.97877 1.04317 -0.98014 1.14938 -3.11186 1.04415 -3.10951 -1.08757 3.13787 -1.04060 1.03548 1.04391 -3.13456 -1.05848 -1.03013 1.07459 -3.13252 3.11197 -0.03732 -1.05821 2.07568 1.02588 -2.12342 -3.12560 -0.99396 1.02776 1.02741 -3.12414 -1.10242 -0.99433 1.13731 -3.12415 -3.12272 -0.99272 1.02970 1.02817 -3.12502 -1.10260 -0.99353 1.13646 -3.12430 -3.13449 1.02279 -1.00730 1.01816 -1.10775 -3.13784 -1.00381 -3.12972 1.12337 -3.09305 1.04693 -0.97868 -0.96611 -3.10932 1.14826 1.05616 -1.08705 -3.11266 -2.12851 1.00347 0.01312 -3.13809 2.05194 -1.09927 3.13555 -0.00631 0.00386 -3.13801 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 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 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00028 -0.00022 -0.00026 -0.00022 -0.00026 0.00016 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00004 0.00000 0.00001 0.00005 0.00001 -0.00008 -0.00006 -0.00010 -0.00008 -0.00008 -0.00006 0.00003 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00009 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00009 0.00009 0.00003 -0.00001 -0.00009 -0.00001 0.00003 0.00004 -0.00009 0.00007 -0.00006 0.00006 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00003 0.00003 0.00003 -0.00010 -0.00001 -0.00001 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0.00002 0.00002 0.00004 0.00003 0.00004 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00012 -0.00011 -0.00011 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.65519 1.88251 2.36423 2.78318 1.94057 1.93965 2.91867 2.92166 2.09729 2.09607 2.95044 2.09065 2.09153 2.91961 2.09775 2.09776 2.93006 2.93736 2.92028 2.09800 2.09794 2.91996 2.09780 2.09814 2.91976 2.09842 2.09790 2.08176 2.09109 2.08508 2.93384 2.09768 2.09457 2.86128 2.09311 2.10015 2.56463 2.08342 2.07123 2.07395 1.90455 1.96727 1.97521 1.92156 1.95686 1.92194 1.92195 1.90271 1.89372 1.86407 2.01245 1.90783 1.90909 1.89250 1.85266 1.88504 1.97588 1.90520 1.90726 1.90831 1.90824 1.85504 1.91645 1.89472 1.94174 1.91435 1.89831 1.89811 1.97668 1.90747 1.90731 1.90630 1.90813 1.85392 1.97715 1.90839 1.90600 1.90721 1.90713 1.85392 1.97552 1.90798 1.90764 1.90700 1.90782 1.85393 1.93720 1.94103 1.89499 1.88946 1.91181 1.88866 1.97021 1.90828 1.91551 1.90646 1.90342 1.85647 2.11706 1.96176 2.20434 1.96867 1.91446 1.88865 1.91728 1.90902 1.86251 2.19135 2.01721 2.07459 2.12508 2.12015 2.03795 0.00206 3.13637 2.96255 0.86981 -1.21822 -1.12574 3.06471 0.97668 -3.12231 1.02408 -1.03655 1.03913 -1.09767 3.12489 -1.01200 3.13438 1.07376 -3.12335 1.02994 -0.99205 -0.99061 -3.12051 1.14069 1.03331 -1.09658 -3.11857 1.07783 -3.12462 -1.05070 -3.06039 -0.97965 1.09427 -1.03877 1.04197 3.11589 -3.10834 -0.97884 1.04311 -0.98018 1.14932 -3.11192 1.04409 -3.10959 -1.08765 3.13760 -1.04087 1.03527 1.04356 -3.13492 -1.05878 -1.03049 1.07422 -3.13282 3.11170 -0.03762 -1.05841 2.07546 1.02568 -2.12363 -3.12575 -0.99409 1.02762 1.02728 -3.12425 -1.10254 -0.99446 1.13719 -3.12428 -3.12267 -0.99269 1.02974 1.02820 -3.12500 -1.10258 -0.99348 1.13650 -3.12426 -3.13461 1.02267 -1.00741 1.01804 -1.10786 -3.13794 -1.00394 -3.12984 1.12327 -3.09304 1.04694 -0.97868 -0.96611 -3.10931 1.14825 1.05615 -1.08705 -3.11268 -2.12852 1.00346 0.01311 -3.13810 2.05193 -1.09928 3.13554 -0.00631 0.00385 -3.13800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.003664 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.626151e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 39 13 7 34 35 5 6 17 18 7 19 20 8 21 22 11 13 9 23 24 10 25 26 12 27 28 29 30 31 14 32 33 15 36 37 16 38 40 41 1.405 0.9962 1.2511 1.4728 1.0269 1.0264 1.5445 1.5461 1.1098 1.1092 1.5613 1.1063 1.1068 1.545 1.1101 1.1101 1.5505 1.5543 1.5453 1.1102 1.1102 1.5452 1.1101 1.1103 1.5451 1.1104 1.1102 1.1016 1.1066 1.1034 1.5525 1.11 1.1084 1.5141 1.1076 1.1114 1.3571 1.1025 1.096 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 34 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 3 3 3 5 5 11 6 6 6 9 9 23 8 8 8 10 10 25 9 9 9 12 12 27 7 7 7 29 29 30 10 10 10 14 14 32 1 1 2 12 12 12 15 15 36 14 14 16 15 15 40 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 39 34 35 35 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 11 13 11 13 13 9 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 2 7 7 15 36 37 36 37 37 16 38 38 40 41 41 109.1218 112.7125 113.166 110.0922 112.118 110.1196 110.1242 109.0178 108.5002 106.8013 115.3101 109.3065 109.3863 108.4288 106.1491 108.0042 113.2088 109.1599 109.2779 109.3395 109.3343 106.286 109.8014 108.5595 111.2553 109.6825 108.7632 108.7592 113.2562 109.2904 109.2805 109.2232 109.3272 106.2216 113.2811 109.3427 109.206 109.275 109.2712 106.2217 113.1899 109.3191 109.2991 109.2634 109.3093 106.2226 110.9953 111.2114 108.5751 108.2583 109.5403 108.21 112.8834 109.3372 109.7506 109.2328 109.0585 106.3676 121.2968 112.4037 126.298 112.7978 109.6899 108.2114 109.8524 109.3788 106.7137 125.5545 115.5781 118.8652 121.7562 121.4745 116.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 34 34 34 35 35 35 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 3 5 5 5 13 13 13 3 3 5 5 11 11 6 6 6 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 32 32 32 33 33 33 12 12 36 36 37 37 14 14 38 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 13 13 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 2 7 5 11 13 5 11 13 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 11 13 3 11 13 3 11 13 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 10 25 26 10 25 26 10 25 26 12 27 28 12 27 28 12 27 28 14 32 33 14 32 33 14 32 33 15 36 37 15 36 37 15 36 37 16 38 16 38 16 38 40 41 40 0.1141 179.698 169.7996 49.8989 -69.7442 -64.4556 175.6437 56.0006 -178.8796 58.6949 -59.3695 59.5535 -62.872 179.0637 -57.9685 179.606 61.5417 -178.9347 59.0303 -56.821 -56.7382 -178.7731 65.3755 59.2209 -62.814 -178.6654 61.8014 -178.9844 -60.153 -175.3052 -56.091 62.7404 -59.4775 59.7366 178.568 -178.0921 -56.0796 59.769 -56.1576 65.8549 -178.2965 59.8257 -178.1618 -62.3133 179.7867 -59.6221 59.3285 59.8119 -179.5969 -60.6463 -59.022 61.5692 -179.4801 178.3028 -2.1384 -60.6308 118.928 58.7784 -121.6628 -179.084 -56.9499 58.8863 58.866 -179.0 -63.1638 -56.9711 65.163 -179.0009 -178.9184 -56.8788 58.9974 58.9098 -179.0505 -63.1744 -56.925 65.1146 -179.0092 -179.5929 58.6015 -57.7139 58.3363 -63.4693 -179.7847 -57.5143 -179.32 64.3646 -177.2184 59.9845 -56.0741 -55.354 -178.151 65.7904 60.5136 -62.2834 -178.3421 -121.9546 57.4946 0.7516 -179.7992 117.5673 -62.9836 179.654 -0.3618 0.2214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,11,15,14,12,10,9,8,6,4,5,13,7,3,1,2/CRV:1.3,3.3,12.3,16.1/rA:41OO1NCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s9;s7;s10;s1s2s7;s12;s14;s15;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s3;s3;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235348 0.000000 3.704596 2.851139 0.000000 3.511297 3.573937 3.069601 0.000000 2.929955 3.486469 2.483799 1.533233 0.000000 4.595127 5.020969 4.477262 1.535274 2.527875 0.000000 2.427589 2.492317 1.478957 2.583639 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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|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 1.13230 0.85944 0.94833 0.87421 1.26492 1.07097 1.13499 0.51362 0.28136 0.33701 1.13245 0.85922 0.97385 0.82303 1.01860 1.20401 1.19033 0.36161 0.31518 0.32269 1.15936 0.83100 0.83707 0.81167 0.95829 1.21250 0.90074 0.14359 0.56523 0.15685 1.17426 0.81417 0.72162 0.63113 0.86880 0.90505 0.89540 0.05545 0.17699 0.15536 1.17429 0.81413 0.72346 0.64443 0.84467 0.91238 0.90759 0.02428 0.20108 0.17323 1.17428 0.81419 0.72311 0.61994 0.86417 0.90366 0.89422 0.04487 0.18578 0.16922 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0.000000 3.744351 2.852611 0.000000 3.599105 3.682568 3.072890 0.000000 2.950941 3.531108 2.482929 1.544491 0.000000 4.725507 5.162490 4.476064 1.546083 2.563980 0.000000 2.460656 2.506731 1.472814 2.623946 1.561333 3.986636 0.000000 5.761535 5.875936 5.491778 2.580706 3.951524 1.544990 5.203885 0.000000 7.032859 7.374456 6.876692 3.963557 5.144688 2.580795 6.538088 1.545347 0.000000 8.178381 8.299268 8.008900 5.161962 6.494114 3.963537 7.784875 2.581315 1.545171 0.000000 2.926766 3.539872 2.454995 3.960523 2.544132 5.104549 1.550519 6.480655 7.683512 9.035834 0.000000 9.482451 9.769121 9.372228 6.506870 7.724372 5.160524 9.105151 3.962986 2.579731 1.545070 10.262272 0.000000 1.405043 1.251120 2.498993 3.078501 2.532776 4.497347 1.554340 5.477972 6.894137 7.995472 2.523920 9.388803 0.000000 10.675985 10.795911 10.554387 7.743143 9.059492 6.509538 10.365966 5.162579 3.965920 2.581298 11.603427 1.552520 10.544865 0.000000 11.969908 12.211906 11.867775 9.041801 10.277988 7.714286 11.649401 6.476781 5.133650 3.930837 12.815742 2.554321 11.895162 1.514115 0.000000 12.813181 13.139643 12.984434 10.082788 11.314557 8.758552 12.686907 7.522815 6.194950 4.987407 13.846433 3.657634 12.834486 2.554235 1.357146 0.000000 3.131257 3.140813 3.464949 1.109839 2.190081 2.177248 2.883581 2.795736 4.250204 5.269561 4.290416 6.686409 2.731849 7.814090 9.175666 10.127214 0.000000 4.299296 3.790788 2.747512 1.109192 2.189656 2.170019 2.871301 2.806880 4.234199 5.273231 4.293734 6.667297 3.450080 7.811422 9.144537 10.256597 1.781492 0.000000 2.619233 3.915680 3.424778 2.176985 1.106321 2.792771 2.180325 4.229759 5.263451 6.664673 2.728417 7.804985 2.768700 9.183046 10.346265 11.301705 2.537175 3.098766 0.000000 3.939325 4.441416 2.676190 2.178368 1.106793 2.799599 2.150357 4.246079 5.263576 6.678355 2.723232 7.801738 3.469487 9.192272 10.331706 11.431530 3.100407 2.529537 1.790495 0.000000 5.402845 5.829020 4.591688 2.179272 2.795079 1.110078 4.257221 2.180642 2.796592 4.247895 5.201541 5.264003 5.089633 6.682829 7.774961 8.898797 3.092372 2.513252 3.128933 2.572755 0.000000 4.526618 5.439421 5.052420 2.180810 2.779355 1.110087 4.258540 2.180582 2.825231 4.257327 5.183250 5.295900 4.635280 6.699115 7.820460 8.758885 2.540637 3.088093 2.548588 3.111987 1.776431 0.000000 6.194585 5.905529 5.301739 2.794817 4.240118 2.180108 5.317317 1.110215 2.179550 2.816622 6.680602 4.249620 5.665137 5.283798 6.644871 7.774636 3.091200 2.563269 4.765282 4.445188 2.548098 3.095894 0.000000 5.477455 5.567849 5.738402 2.823564 4.247557 2.179956 5.346844 1.110183 2.180874 2.803416 6.687574 4.252791 5.298245 5.275249 6.663610 7.579700 2.581964 3.162484 4.416642 4.786777 3.095840 2.523800 1.775869 0.000000 6.918959 7.592566 7.270670 4.257464 5.256546 2.802878 6.714405 2.181019 1.110108 2.179989 7.739103 2.815796 7.001749 4.258022 5.273401 6.181983 4.464235 4.775093 5.139745 5.428186 3.099641 2.591367 3.095765 2.544272 0.000000 7.507311 7.844488 6.937988 4.245457 5.263879 2.815959 6.700778 2.179383 1.110289 2.180073 7.747124 2.800251 7.288887 4.252060 5.237516 6.407564 4.778987 4.404085 5.458192 5.146833 2.574324 3.168327 2.527186 3.095599 1.775870 0.000000 8.479905 8.307865 7.877845 5.268088 6.673523 4.251668 7.858450 2.802623 2.180805 1.110439 9.180575 2.179994 8.116113 2.810059 4.204044 5.358134 5.421463 5.143845 7.016321 6.811760 4.455836 4.790937 2.580758 3.109453 3.096098 2.542829 0.000000 7.980385 8.093136 8.189949 5.293624 6.680063 4.252701 7.885831 2.818781 2.180339 1.110160 9.186667 2.180382 7.878371 2.804181 4.228935 5.066499 5.165949 5.482934 6.781420 7.035923 4.783429 4.436289 3.158235 2.584109 2.529156 3.095790 1.776041 0.000000 2.597567 3.916576 3.421485 4.246209 2.793690 5.221819 2.200377 6.644027 7.754766 9.145294 1.101621 10.310622 2.764795 11.684048 12.855899 13.819590 4.468251 4.818859 2.518086 3.094813 5.393694 5.063320 7.015059 6.781156 7.652549 7.876348 9.418207 9.243032 0.000000 3.304336 3.530506 2.722431 4.811385 3.520329 6.076935 2.206835 7.380703 8.655405 9.956566 1.106556 11.233896 2.791192 12.534985 13.785761 14.818824 5.022178 5.017831 3.757145 3.737934 6.211820 6.203856 7.503457 7.522828 8.750924 8.746485 10.046793 10.065304 1.789376 0.000000 3.933009 4.462606 2.678446 4.222014 2.764453 5.189550 2.170595 6.622496 7.716847 9.120387 1.103372 10.269192 3.479573 11.654862 12.804702 13.887069 4.794930 4.453215 3.058983 2.479402 5.048224 5.331580 6.772636 7.001883 7.809702 7.621506 9.234087 9.400573 1.801136 1.790248 0.000000 9.840748 10.123765 9.411533 6.680369 7.804654 5.283860 9.220648 4.249188 2.814285 2.180655 10.310076 1.110041 9.680183 2.185837 2.767271 4.018394 7.032197 6.770487 7.941441 7.724076 5.151571 5.493386 4.430384 4.785325 3.152571 2.577279 2.531565 3.096220 10.405048 11.302982 10.198031 0.000000 9.415262 9.952379 9.676269 6.702065 7.810069 5.284389 9.245034 4.262166 2.813172 2.184771 10.315134 1.108400 9.484206 2.182355 2.803930 3.619616 6.840130 7.034175 7.733475 7.921050 5.435294 5.185071 4.793690 4.466216 2.593741 3.120455 3.098366 2.543486 10.245653 11.319761 10.347704 1.776000 0.000000 4.094618 2.949457 1.026915 4.061633 3.397943 5.493970 2.095633 6.483809 7.889709 8.991203 2.616690 10.373305 2.822081 11.528251 12.857964 13.974133 4.335377 3.719443 4.231857 3.577258 5.612999 6.038374 6.257652 6.677140 8.285340 7.957204 8.826870 9.142299 3.653468 2.446438 2.893363 10.418219 10.689095 0.000000 4.043971 2.755394 1.026430 2.795299 2.763970 4.220744 2.100516 4.985037 6.432609 7.426142 3.381522 8.845447 2.722904 9.934680 11.293621 12.411402 3.080984 2.198515 3.776388 3.079845 4.439146 4.941919 4.655648 5.176253 6.935702 6.559012 7.204683 7.569192 4.253441 3.663602 3.652290 8.930001 9.229748 1.682949 0.000000 10.540133 10.661225 10.714972 7.850626 9.209354 6.704406 10.460518 5.304910 4.266589 2.830544 11.736772 2.189964 10.475755 1.107631 2.158346 2.680175 7.764747 7.977785 9.279770 9.469852 7.048668 6.823519 5.499207 5.183044 4.450792 4.797026 3.163736 2.598968 11.773130 12.638671 11.890108 3.101826 2.530246 11.669915 10.067264 0.000000 10.871102 10.762349 10.421056 7.779596 9.156538 6.657749 10.386706 5.242421 4.226495 2.777877 11.683845 2.173449 10.598542 1.111353 2.155073 3.244893 7.879331 7.689974 9.409544 9.260770 6.790753 7.020420 5.127039 5.405419 4.767523 4.429263 2.546318 3.089965 11.866501 12.572899 11.714182 2.537320 3.088477 11.365786 9.734741 1.780444 0.000000 12.328177 12.573081 11.980567 9.247321 10.417642 7.877270 11.819256 6.736107 5.336644 4.301369 12.932580 2.867834 12.202666 2.224739 1.102499 2.121787 9.507246 9.302135 10.525455 10.353831 7.781418 8.030778 6.844832 7.090215 5.534237 5.207137 4.479388 4.834784 13.007671 13.920894 12.827260 2.629898 3.194111 12.975775 11.441675 3.121779 2.589429 0.000000 0.996185 2.384721 4.463990 4.248660 3.844216 5.349412 3.325045 6.204826 7.484882 8.510820 3.828594 9.836889 1.970669 10.944428 12.265978 13.043098 3.563106 4.913583 3.516950 4.877212 6.138663 5.125363 6.642718 5.753711 7.349774 8.069812 8.822733 8.187749 3.494742 4.036630 4.874009 10.289864 9.753350 4.723047 4.636676 10.710695 11.149499 12.702164 0.000000 13.766987 14.153868 13.915194 11.019443 12.204227 9.650286 13.610414 8.473411 7.086719 5.959267 14.726443 4.544141 13.809091 3.550058 2.146836 1.096043 11.110286 11.201520 12.170215 12.268041 9.720279 9.622105 8.732910 8.586681 7.031333 7.199382 6.324643 6.111323 14.683043 15.719911 14.723542 4.730404 4.438506 14.913794 13.368547 3.773099 4.165898 2.466463 14.021218 0.000000 12.666437 12.992148 13.076339 10.133735 11.401175 8.877410 12.727259 7.598119 6.377061 5.115265 13.920568 3.983835 12.741502 2.826118 2.145144 1.097482 10.058066 10.350342 11.348781 11.621982 9.149588 8.830093 7.897203 7.493825 6.305539 6.766203 5.542078 4.952389 13.858938 14.867067 14.047207 4.590808 3.859962 14.050650 12.479419 2.493715 3.556093 3.111142 12.814587 1.867976 0.000000 1.5464621 0.1017947 0.1003916 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= 197 197 197 197 197 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 10731 NPrTT= 53061 LenC2= 8459 LenP2D= 26672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.17D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 196 197 197 197 197 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -714.125155187134 -714.211156133663 -0.086000946529 -714.509134628713 -0.297978495051 -714.390488597825 0.118646030888 -714.598899851579 -0.208411253754 -714.606603243113 -0.007703391534 -714.606955735872 -0.000352492759 -714.606968825933 -0.000013090061 -714.606944693533 0.000024132401 -714.606943458988 0.000001234545 -714.606945088216 -0.000001629228 -714.606945102570 -0.000000014354 -714.606945108415 -0.000000005845 -714.606945109721 -0.000000001306 -714.606945109784 -0.000000000063 -714.606945109781 0.000000000003 -714.606945110 16 7.115078553759e+02 -3.781965869698e+03 1.297090634317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.99620610e-03 -1.14354612e-01 4.33654990e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003247633 -0.001464445 0.032649307 0.007642116 -0.036714550 -0.057482547 -0.003551401 0.002869376 0.007349083 0.001620105 0.002017348 0.001939009 0.001648092 0.004347433 0.005001343 0.001042480 -0.003131377 -0.004893322 0.004939079 -0.003066886 -0.006461670 -0.000377154 0.003793326 0.004703471 0.000341515 -0.003958767 -0.004799269 -0.000685448 0.003798180 0.004652220 0.002768034 0.006807469 0.007309925 0.000844454 -0.002787872 -0.002956005 -0.005830879 0.034141392 0.031298584 0.000923631 -0.001255509 -0.003086540 0.014531651 0.004475058 -0.006928120 -0.021382738 -0.008194153 0.007493729 -0.000626479 -0.000913752 0.001221528 -0.001482703 0.001162103 -0.000550867 0.000140542 -0.001604686 -0.002527231 0.001856705 -0.001953206 -0.002135808 0.000047000 0.001330690 -0.001165682 0.000460289 -0.001508033 0.000951941 -0.000044397 0.001543712 -0.001117857 0.000147364 -0.001431578 0.001266026 0.000102007 -0.001510765 0.001154770 -0.000071824 0.001562583 -0.001270978 -0.000175947 0.001547017 -0.001368093 0.000032050 -0.001455879 0.001255529 -0.000985565 -0.001946311 0.002149589 0.005221249 -0.003297227 -0.003656653 -0.002574727 0.003081288 -0.002244268 -0.000083342 0.001681775 -0.001197289 0.000105956 -0.001207939 0.000341402 0.010990274 -0.000618614 -0.001916120 -0.008785328 -0.001416633 -0.004885726 -0.001589221 0.000756422 0.001245550 0.002683063 0.002216979 -0.000231365 -0.003310002 0.005721369 0.001955049 0.000361803 0.000880071 -0.003967756 -0.009473805 0.007457075 0.005411436 0.005829134 -0.011752481 -0.004506323 0.057482547 0.009079551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.616698549622 -714.616716726194 -0.000018176572 -714.616716628632 0.000000097562 -714.616716791493 -0.000000162861 -714.616716818668 -0.000000027175 -714.616716823859 -0.000000005191 -714.616716823958 -0.000000000099 -714.616716823965 -0.000000000007 -714.616716824 8 7.108659618788e+02 -3.754664465145e+03 1.283854008696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.811699 -18.768853 -13.975614 -10.031961 -9.957686 -9.900702 -9.894376 -9.892951 -9.891507 -9.891298 -9.888995 -9.888520 -9.887038 -9.886707 -9.886357 -9.886221 -1.016954 -0.936619 -0.818645 -0.733505 -0.721838 -0.702721 -0.684228 -0.657640 -0.623135 -0.599958 -0.578474 -0.540627 -0.516171 -0.514025 -0.510665 -0.489768 -0.449334 -0.445504 -0.428642 -0.420202 -0.416029 -0.403742 -0.393358 -0.390785 -0.377816 -0.370790 -0.364573 -0.355878 -0.348817 -0.340430 -0.336203 -0.333242 -0.325378 -0.315159 -0.309015 -0.302598 -0.292731 -0.288614 -0.286519 -0.279087 -0.277993 -0.275813 -0.272913 -0.260353 -0.231836 -0.217740 -0.188184 -0.052813 -0.017811 0.032335 0.062333 0.084349 0.086364 0.098501 0.103173 0.112490 0.114743 0.117070 0.122567 0.124989 0.129109 0.137037 0.144254 0.147109 0.147480 0.156136 0.159490 0.162359 0.170538 0.176936 0.179726 0.183279 0.189993 0.191176 0.193157 0.197884 0.198778 0.209202 0.213194 0.219216 0.224593 0.228585 0.232682 0.238294 0.250708 0.257725 0.260485 0.270156 0.272777 0.285279 0.295785 0.298739 0.306660 0.308117 0.311664 0.314719 0.322700 0.330733 0.343412 0.346248 0.367768 0.368499 0.374193 0.379727 0.384264 0.391289 0.402898 0.424211 0.425232 0.428982 0.444694 0.451050 0.459746 0.472810 0.481682 0.490877 0.495300 0.504825 0.515442 0.518603 0.528076 0.544255 0.545318 0.558377 0.575648 0.589710 0.600801 0.602704 0.619820 0.657497 0.672720 0.715078 0.743494 0.757556 0.808384 0.820354 0.829640 0.837624 0.855143 0.859263 0.877192 0.906236 0.924457 0.949126 0.958913 0.969278 0.973426 0.982399 0.990995 1.003785 1.006243 1.030700 1.042082 1.050451 1.055977 1.081580 1.097496 1.122907 1.132549 1.146183 1.153942 1.160233 1.176021 1.187697 1.192782 1.200844 1.223955 1.235653 1.264685 1.283771 1.324949 1.360789 1.387432 1.448352 1.477742 1.557678 1.619513 1.713700 22.407725 22.432274 22.516915 22.561948 22.588605 22.611472 22.638171 22.649193 22.669244 22.683311 22.692139 22.694541 22.698400 31.507387 41.459268 41.538684 29.116134 29.117032 22.048549 15.956410 15.960251 15.957195 15.956806 15.957577 15.957584 15.955866 15.958311 15.958010 15.958158 15.958187 15.957851 15.957048 2.507073 2.853084 1.727360 1.338446 1.403089 1.489603 1.482937 1.439642 1.436670 1.662813 1.549555 1.516859 1.484076 1.253863 1.311147 1.239573 1.354272 1.204751 0.897178 1.962546 1.234830 1.170153 1.161924 1.428676 1.192422 1.224875 1.156897 1.642307 1.233499 1.239694 1.223457 1.260210 1.496901 1.261338 1.299795 1.274762 1.294416 1.225972 1.165703 1.238646 1.758496 1.591990 1.006957 1.531858 2.396450 1.138625 1.736624 2.313807 1.312449 1.518014 1.291858 0.942268 1.013047 1.028881 1.068043 1.114854 1.172098 1.216060 1.495826 1.101341 1.346345 1.527513 1.300740 1.266977 1.364035 1.046173 1.059245 1.405834 1.265673 1.314640 1.257942 1.318430 1.084717 1.210283 1.264054 1.176380 1.198565 1.386763 1.323444 1.256276 1.473657 1.302276 1.399487 1.326048 1.327010 1.578515 1.960834 1.583752 1.428788 1.580305 1.296102 1.680079 1.111066 1.279565 1.481033 1.259068 1.507869 1.586283 1.605158 1.489382 1.614992 1.896846 1.991194 1.795545 1.875847 1.843790 1.850772 1.946531 1.847877 1.898846 1.976110 1.963655 2.087593 2.382720 2.065536 2.460787 2.367652 2.368124 2.507916 1.986100 2.156204 1.813570 1.879501 1.750733 1.981781 2.257826 2.520672 2.309157 2.005801 2.323549 2.139463 2.173425 2.485621 2.441040 2.776037 2.576861 2.837427 2.887620 2.996966 2.767177 2.622982 2.978080 2.964767 2.993528 3.089518 3.062249 2.748679 3.034423 2.729009 2.995190 2.974704 2.898293 2.750091 2.849609 2.736692 2.678315 2.616288 2.649656 2.629901 2.631392 2.591139 2.581879 2.583837 2.592852 2.627521 2.726860 2.915453 2.779937 2.701690 2.771783 2.842207 2.847062 2.788399 3.492367 2.963953 2.887717 4.849159 5.181893 57.403827 57.399146 57.412913 57.415699 57.413819 57.411788 57.402083 57.393539 57.389052 57.375499 57.381199 57.378346 57.382898 80.072263 105.853904 105.841320 7.108659618788D+02 PT2902S 2017-12-19T13:17:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.417150 -0.200982 -0.576291 -0.398227 -0.419543 -0.393447 0.230151 -0.400073 -0.395183 -0.383361 -0.750910 -0.390093 0.068342 -0.460263 -0.028665 -0.620664 0.217668 0.190605 0.210422 0.227955 0.202863 0.200140 0.200825 0.201045 0.200465 0.199080 0.195839 0.199724 0.239208 0.215791 0.242295 0.197659 0.212275 0.266900 0.266533 0.208534 0.205135 0.218808 0.375716 0.217537 0.223339 0.00000 -9.90070 -9.89438 -9.89295 -9.89151 -9.89130 -9.88899 -9.88852 -9.88704 -9.88671 -9.88636 -9.88622 -1.01695 -0.93662 -0.81864 -0.73351 -0.72184 -0.70272 -0.68423 -0.65764 -0.62313 -0.59996 -0.57847 -0.54063 -0.51617 -0.51403 -0.51067 -0.48977 -0.44933 -0.44550 -0.42864 -0.42020 -0.41603 -0.40374 -0.39336 -0.39079 -0.37782 -0.37079 -0.36457 -0.35588 -0.34882 -0.34043 -0.33620 -0.33324 -0.32538 -0.31516 -0.30902 -0.30260 -0.29273 -0.28861 -0.28652 -0.27909 -0.27799 -0.27581 -0.27291 -0.26035 -0.23184 -0.21774 -0.18818 -0.05281 -0.01781 0.03233 0.06233 0.08435 0.08636 0.09850 0.10317 0.11249 0.11474 0.11707 0.12257 0.12499 0.12911 0.13704 0.14425 0.14711 0.14748 0.15614 0.15949 0.16236 0.17054 0.17694 0.17973 0.18328 0.18999 0.19118 0.19316 0.19788 0.19878 0.20920 0.21319 0.21922 0.22459 0.22858 0.23268 0.23829 0.25071 0.25773 0.26048 0.27016 0.27278 0.28528 0.29579 0.29874 0.30666 0.30812 0.31166 0.31472 0.32270 0.33073 0.34341 0.34625 0.36777 0.36850 0.37419 0.37973 0.38426 0.39129 0.40290 0.42421 0.42523 0.42898 0.44469 0.45105 0.45975 0.47281 0.48168 0.49088 0.49530 0.50482 0.51544 0.51860 0.52808 0.54426 0.54532 0.55838 0.57565 0.58971 0.60080 0.60270 0.61982 0.65750 0.67272 0.71508 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0.02283 -0.02028 -0.02294 0.02397 -0.02077 -0.02515 -0.05401 -0.05997 -0.00007 -0.00010 0.00030 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 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13237 0.85936 0.95323 0.89030 1.26345 1.05348 1.12585 0.51514 0.27066 0.35821 1.13254 0.85915 0.97742 0.84628 1.01415 1.21557 1.14542 0.37286 0.35088 0.31613 1.15933 0.83107 0.83254 0.80692 0.96876 1.19970 0.90419 0.17732 0.54594 0.15971 1.17428 0.81418 0.72132 0.63545 0.86027 0.90537 0.89395 0.05671 0.17797 0.15948 1.17431 0.81413 0.72461 0.64296 0.83636 0.91711 0.90155 0.02250 0.19779 0.15852 1.17431 0.81420 0.72285 0.62548 0.85681 0.90289 0.89216 0.04348 0.18465 0.16710 1.17443 0.81395 0.73432 0.50879 0.89957 0.82296 0.81759 0.06286 0.00729 -0.05066 1.17431 0.81421 0.72333 0.62042 0.85898 0.90045 0.89251 0.05176 0.18390 0.16948 1.17431 0.81421 0.72350 0.61975 0.85864 0.89952 0.89349 0.04990 0.18000 0.17251 1.17431 0.81422 0.72375 0.61877 0.85862 0.89985 0.89332 0.04634 0.18192 0.16270 1.17424 0.81425 0.72559 0.71041 0.88145 0.91779 0.91057 0.17316 0.21619 0.20804 1.17432 0.81423 0.72526 0.61643 0.85084 0.89891 0.89773 0.04272 0.17561 0.18556 1.17476 0.81373 0.81162 0.28796 0.69343 0.92456 0.77869 0.19900 0.12473 0.09542 1.17429 0.81421 0.72623 0.64931 0.86198 0.90687 0.89928 0.07360 0.17478 0.17622 1.17452 0.81412 0.76246 0.44653 0.87706 0.92132 0.76098 0.02350 0.06887 0.18543 1.17446 0.81429 0.75419 0.58492 0.90132 0.92214 0.78494 0.19245 0.19984 0.26982 0.51450 0.27575 0.51464 0.29312 0.51165 0.27904 0.51097 0.26834 0.51357 0.28848 0.51365 0.29115 0.51382 0.29137 0.51382 0.29024 0.51380 0.29003 0.51375 0.29230 0.51355 0.29551 0.51389 0.28985 0.50872 0.25177 0.51055 0.27811 0.50781 0.25320 0.51385 0.29134 0.51354 0.27436 0.50180 0.22747 0.50104 0.22485 0.51301 0.28198 0.50995 0.29162 0.51562 0.27254 0.47318 0.14979 0.51327 0.27311 0.51304 0.26985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.422069 -0.230393 -0.585482 -0.398984 -0.389835 -0.383923 0.208906 -0.389343 -0.385811 -0.373806 -0.731699 -0.381606 0.096089 -0.456745 -0.034787 -0.598367 0.209747 0.192239 0.209314 0.220696 0.197952 0.195199 0.194810 0.195944 0.196175 0.193954 0.190936 0.196259 0.239503 0.211346 0.238984 0.194811 0.212098 0.270731 0.274115 0.205013 0.198430 0.211842 0.377030 0.213617 0.217111 0.00000 1.42719502e-01 -2.01988070e-02 3.95163418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3628 -0.0513 1.0044 1.0691 -105.2706 -99.4975 -102.5640 -1.1570 5.4055 -4.5156 -2.8266 2.9465 -0.1199 -1.1570 5.4055 -4.5156 128.2256 -29.2742 -10.4941 -3.3182 15.1398 33.1464 17.2546 -0.0948 22.3321 -14.5681 -13196.9809 -566.2723 -434.9026 -103.7946 -102.6157 -141.3976 -37.4274 -11.8759 -15.0448 -2209.1320 -2346.3769 -190.7541 -137.0687 97.9258 -12.5440 0 -714.6167168 8.543E-9 7.755E-6 -2.1015031,2.1906745,-0.0891713,-0.8602339,4.0188356,-3.3572481 C01 [X(C13H25N1O2)] 0.1427195 -0.0201988 0.3951634 @ -0.000002828 0.000004181 0.000016154 -0.000002532 0.000010242 0.000014768 0.000002761 -0.000014939 -0.000003750 -0.000007103 0.000002248 -0.000003579 0.000023424 -0.000001473 0.000002090 0.000003987 -0.000002197 -0.000001498 -0.000037987 0.000040072 0.000006357 -0.000002275 -0.000000386 -0.000000349 0.000002031 0.000000658 -0.000000726 -0.000000542 -0.000001533 -0.000000856 0.000007939 -0.000008918 -0.000005638 0.000000057 0.000000895 0.000002424 0.000017510 -0.000035470 -0.000021471 0.000006193 -0.000007828 -0.000007606 -0.000001472 0.000000836 0.000001305 0.000001071 0.000006263 -0.000002050 0.000001292 0.000000078 0.000004313 0.000002182 0.000000143 -0.000002310 -0.000003446 0.000004483 0.000000922 -0.000002097 -0.000000728 -0.000004956 -0.000000961 0.000001907 -0.000002641 -0.000000379 0.000001930 0.000000056 0.000000198 -0.000002404 -0.000000428 0.000000355 -0.000000950 0.000002076 -0.000000196 0.000001809 0.000000385 -0.000000363 0.000000463 -0.000003493 -0.000000176 -0.000003587 -0.000000329 0.000000392 -0.000000851 0.000002799 -0.000001834 0.000004504 -0.000000381 0.000000498 -0.000000185 -0.000000422 -0.000002134 0.000004203 -0.000003137 0.000000095 -0.000000483 -0.000004148 -0.000000369 0.000001227 -0.000000832 -0.000000765 0.000001635 0.000000947 0.000001072 -0.000002114 0.000000752 -0.000001104 0.000000107 0.000003798 -0.000000236 -0.000002840 0.000002166 -0.000001264 0.000000003 -0.000002488 0.000001837 0.000003757 0.000006176 -0.000002245 -0.000001362 0.000001387 -0.000000584 -0.000003397 0.000004212 202.1445999999999 AuxInfo=1/0/N:16,11,15,14,12,10,9,8,6,4,5,13,7,3,1,2/CRV:1.3,3.3,12.3,16.1/rA:41OO1NCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s9;s7;s10;s1s2s7;s12;s14;s15;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s3;s3;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000233531 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,11,15,14,12,10,9,8,6,4,5,13,7,3,1,2/CRV:1.3,3.3,12.3,16.1/rA:41OO1NCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s9;s7;s10;s1s2s7;s12;s14;s15;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s3;s3;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30031.inp" -scrdir="/scratch/" chk=000233531-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000068 0.000012 0.051772 0.017418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.138665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.3277783260 210 484 210 63 63 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 0 202.1445999999999 AuxInfo=1/0/N:16,11,15,14,12,10,9,8,6,4,5,13,7,3,1,2/CRV:1.3,3.3,12.3,16.1/rA:41OO1NCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s9;s7;s10;s1s2s7;s12;s14;s15;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s3;s3;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316414 0.000000 3.744350 2.852611 0.000000 3.599104 3.682568 3.072890 0.000000 2.950941 3.531109 2.482928 1.544491 0.000000 4.725507 5.162490 4.476064 1.546083 2.563980 0.000000 2.460656 2.506731 1.472813 2.623946 1.561333 3.986636 0.000000 5.761534 5.875936 5.491778 2.580705 3.951523 1.544989 5.203884 0.000000 7.032859 7.374457 6.876692 3.963557 5.144688 2.580795 6.538088 1.545347 0.000000 8.178381 8.299269 8.008900 5.161962 6.494114 3.963537 7.784875 2.581315 1.545171 0.000000 2.926766 3.539872 2.454995 3.960523 2.544132 5.104549 1.550520 6.480654 7.683511 9.035834 0.000000 9.482451 9.769121 9.372228 6.506870 7.724371 5.160524 9.105150 3.962986 2.579731 1.545070 10.262272 0.000000 1.405043 1.251120 2.498993 3.078502 2.532777 4.497347 1.554339 5.477973 6.894138 7.995473 2.523919 9.388804 0.000000 10.675984 10.795911 10.554387 7.743142 9.059492 6.509537 10.365965 5.162579 3.965920 2.581298 11.603427 1.552520 10.544866 0.000000 11.969908 12.211906 11.867775 9.041801 10.277988 7.714286 11.649401 6.476782 5.133650 3.930837 12.815742 2.554322 11.895163 1.514115 0.000000 12.813181 13.139643 12.984434 10.082788 11.314557 8.758552 12.686907 7.522816 6.194950 4.987407 13.846433 3.657634 12.834487 2.554235 1.357146 0.000000 3.131256 3.140813 3.464949 1.109840 2.190081 2.177249 2.883581 2.795737 4.250205 5.269562 4.290416 6.686410 2.731849 7.814090 9.175667 10.127214 0.000000 4.299295 3.790787 2.747512 1.109192 2.189655 2.170019 2.871300 2.806880 4.234200 5.273232 4.293734 6.667298 3.450080 7.811422 9.144538 10.256598 1.781492 0.000000 2.619232 3.915679 3.424778 2.176985 1.106321 2.792771 2.180325 4.229759 5.263451 6.664674 2.728416 7.804985 2.768700 9.183047 10.346266 11.301706 2.537175 3.098766 0.000000 3.939325 4.441416 2.676189 2.178369 1.106794 2.799600 2.150357 4.246079 5.263576 6.678356 2.723231 7.801738 3.469487 9.192272 10.331707 11.431531 3.100408 2.529537 1.790496 0.000000 5.402844 5.829020 4.591687 2.179271 2.795079 1.110077 4.257220 2.180642 2.796593 4.247895 5.201541 5.264003 5.089632 6.682829 7.774961 8.898797 3.092372 2.513252 3.128933 2.572755 0.000000 4.526617 5.439421 5.052420 2.180810 2.779355 1.110087 4.258540 2.180582 2.825230 4.257327 5.183250 5.295900 4.635281 6.699115 7.820460 8.758886 2.540637 3.088093 2.548588 3.111988 1.776430 0.000000 6.194584 5.905529 5.301738 2.794816 4.240117 2.180108 5.317316 1.110215 2.179550 2.816623 6.680601 4.249621 5.665137 5.283798 6.644872 7.774636 3.091201 2.563269 4.765282 4.445188 2.548098 3.095893 0.000000 5.477454 5.567849 5.738401 2.823564 4.247556 2.179956 5.346843 1.110183 2.180875 2.803416 6.687573 4.252791 5.298245 5.275249 6.663611 7.579701 2.581964 3.162483 4.416642 4.786777 3.095839 2.523799 1.775870 0.000000 6.918959 7.592566 7.270670 4.257464 5.256545 2.802878 6.714405 2.181020 1.110108 2.179989 7.739102 2.815797 7.001749 4.258022 5.273401 6.181983 4.464236 4.775093 5.139745 5.428186 3.099640 2.591367 3.095766 2.544273 0.000000 7.507311 7.844488 6.937988 4.245456 5.263879 2.815959 6.700777 2.179382 1.110289 2.180073 7.747124 2.800250 7.288888 4.252060 5.237517 6.407564 4.778988 4.404085 5.458193 5.146833 2.574325 3.168327 2.527186 3.095599 1.775870 0.000000 8.479904 8.307865 7.877844 5.268088 6.673522 4.251667 7.858449 2.802623 2.180805 1.110438 9.180574 2.179994 8.116113 2.810059 4.204045 5.358135 5.421463 5.143845 7.016320 6.811760 4.455835 4.790936 2.580759 3.109452 3.096097 2.542829 0.000000 7.980384 8.093135 8.189949 5.293624 6.680063 4.252701 7.885830 2.818781 2.180339 1.110160 9.186667 2.180383 7.878371 2.804181 4.228936 5.066499 5.165950 5.482934 6.781420 7.035923 4.783428 4.436289 3.158236 2.584109 2.529156 3.095789 1.776041 0.000000 2.597567 3.916576 3.421485 4.246210 2.793691 5.221819 2.200378 6.644027 7.754767 9.145295 1.101620 10.310622 2.764795 11.684048 12.855900 13.819591 4.468251 4.818859 2.518086 3.094813 5.393693 5.063320 7.015059 6.781156 7.652549 7.876349 9.418207 9.243032 0.000000 3.304336 3.530506 2.722431 4.811385 3.520329 6.076935 2.206835 7.380703 8.655406 9.956566 1.106557 11.233896 2.791192 12.534986 13.785762 14.818824 5.022178 5.017831 3.757145 3.737934 6.211820 6.203857 7.503457 7.522828 8.750924 8.746486 10.046793 10.065304 1.789376 0.000000 3.933009 4.462606 2.678445 4.222015 2.764453 5.189550 2.170596 6.622496 7.716847 9.120387 1.103372 10.269192 3.479573 11.654861 12.804703 13.887069 4.794930 4.453215 3.058983 2.479402 5.048224 5.331580 6.772636 7.001882 7.809701 7.621506 9.234086 9.400572 1.801136 1.790248 0.000000 9.840748 10.123765 9.411533 6.680369 7.804654 5.283860 9.220648 4.249189 2.814285 2.180655 10.310076 1.110041 9.680184 2.185837 2.767271 4.018394 7.032198 6.770488 7.941442 7.724076 5.151572 5.493386 4.430384 4.785326 3.152571 2.577279 2.531565 3.096220 10.405049 11.302983 10.198031 0.000000 9.415261 9.952379 9.676268 6.702065 7.810069 5.284389 9.245034 4.262166 2.813171 2.184771 10.315133 1.108400 9.484206 2.182355 2.803931 3.619617 6.840131 7.034175 7.733475 7.921050 5.435294 5.185071 4.793691 4.466216 2.593741 3.120454 3.098366 2.543486 10.245653 11.319761 10.347703 1.776000 0.000000 4.094618 2.949458 1.026916 4.061633 3.397943 5.493970 2.095632 6.483809 7.889709 8.991204 2.616690 10.373305 2.822080 11.528251 12.857965 13.974134 4.335377 3.719443 4.231856 3.577258 5.612998 6.038374 6.257652 6.677140 8.285340 7.957205 8.826870 9.142299 3.653468 2.446437 2.893363 10.418219 10.689095 0.000000 4.043971 2.755395 1.026430 2.795299 2.763970 4.220744 2.100516 4.985036 6.432609 7.426142 3.381522 8.845447 2.722904 9.934680 11.293621 12.411401 3.080984 2.198514 3.776388 3.079844 4.439145 4.941919 4.655648 5.176252 6.935702 6.559012 7.204682 7.569192 4.253441 3.663603 3.652290 8.930001 9.229748 1.682949 0.000000 10.540133 10.661224 10.714971 7.850626 9.209353 6.704406 10.460517 5.304910 4.266589 2.830544 11.736771 2.189964 10.475755 1.107631 2.158346 2.680176 7.764747 7.977786 9.279770 9.469852 7.048668 6.823518 5.499208 5.183044 4.450792 4.797026 3.163736 2.598967 11.773130 12.638671 11.890108 3.101826 2.530247 11.669915 10.067263 0.000000 10.871101 10.762349 10.421056 7.779596 9.156538 6.657749 10.386706 5.242421 4.226495 2.777877 11.683845 2.173449 10.598542 1.111353 2.155072 3.244892 7.879332 7.689975 9.409544 9.260770 6.790753 7.020420 5.127040 5.405420 4.767523 4.429262 2.546318 3.089966 11.866502 12.572899 11.714182 2.537319 3.088476 11.365787 9.734741 1.780444 0.000000 12.328177 12.573081 11.980566 9.247320 10.417641 7.877269 11.819256 6.736106 5.336643 4.301368 12.932580 2.867833 12.202666 2.224739 1.102499 2.121787 9.507246 9.302135 10.525455 10.353831 7.781418 8.030778 6.844832 7.090214 5.534237 5.207137 4.479388 4.834783 13.007671 13.920894 12.827260 2.629898 3.194111 12.975775 11.441674 3.121778 2.589428 0.000000 0.996185 2.384721 4.463990 4.248660 3.844217 5.349413 3.325045 6.204826 7.484882 8.510821 3.828593 9.836890 1.970670 10.944429 12.265978 13.043098 3.563105 4.913583 3.516950 4.877213 6.138663 5.125364 6.642718 5.753711 7.349774 8.069812 8.822733 8.187750 3.494742 4.036630 4.874010 10.289864 9.753350 4.723047 4.636677 10.710696 11.149500 12.702164 0.000000 13.766987 14.153868 13.915194 11.019443 12.204227 9.650286 13.610414 8.473411 7.086719 5.959267 14.726443 4.544141 13.809092 3.550058 2.146836 1.096043 11.110286 11.201521 12.170215 12.268041 9.720280 9.622105 8.732911 8.586681 7.031333 7.199382 6.324644 6.111323 14.683043 15.719911 14.723542 4.730404 4.438507 14.913795 13.368547 3.773099 4.165898 2.466464 14.021219 0.000000 12.666437 12.992149 13.076339 10.133735 11.401175 8.877410 12.727259 7.598119 6.377061 5.115265 13.920568 3.983835 12.741503 2.826118 2.145144 1.097481 10.058066 10.350342 11.348781 11.621982 9.149588 8.830093 7.897203 7.493826 6.305539 6.766203 5.542078 4.952389 13.858939 14.867067 14.047207 4.590808 3.859962 14.050651 12.479419 2.493715 3.556093 3.111142 12.814588 1.867975 0.000000 C13H25NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,11,15,14,12,10,9,8,6,4,5,13,7,3,1,2/CRV:1.3,3.3,12.3,16.1/rA:41OO1NCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s8;s9;s7;s10;s1s2s7;s12;s14;s15;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s3;s3;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5464622 0.1017947 0.1003916 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= 10731 NPrTT= 53061 LenC2= 8459 LenP2D= 26672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.17D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -714.149886562185 -714.200252672070 -0.050366109886 -714.479266087801 -0.279013415730 -713.157010262358 1.322255825442 -714.463004180656 -1.305993918297 -714.615174146979 -0.152169966323 -714.616063631851 -0.000889484871 -714.616613856784 -0.000550224933 -714.616643325126 -0.000029468343 -714.616710211852 -0.000066886726 -714.616709754846 0.000000457006 -714.616710354369 -0.000000599523 -714.616710401282 -0.000000046913 -714.616710410310 -0.000000009028 -714.616710411715 -0.000000001405 -714.616710411759 -0.000000000044 -714.616710411742 0.000000000016 -714.616710412 17 7.108659725137e+02 -3.754664438801e+03 1.283853977549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283758. IVT= 153808 IEndB= 153808 NGot= 402653184 MDV= 157066287 LenX= 157066287 LenY= 157021746 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= 22155 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250141939. 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= 22155 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= 9.26D-15 1.00D-09 XBig12= 1.55D+02 6.34D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 3.40D+01 2.19D+00. 123 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 7.76D-02 5.43D-02. 122 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 2.92D-05 4.93D-04. 49 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 1.74D-09 3.74D-06. 3 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 8.46D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 543 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.228 -7.514 137.955 8.444 -1.576 131.939 242.207 -13.769 238.851 22.034 -5.275 244.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2011.900S 2017-12-19T13:26:22.000+01:00 -18.81170 -18.76885 -13.97562 -10.03196 -9.95769 -9.90070 -9.89438 -9.89295 -9.89151 -9.89130 -9.88899 -9.88852 -9.88704 -9.88671 -9.88636 -9.88622 -1.01695 -0.93662 -0.81865 -0.73350 -0.72184 -0.70272 -0.68423 -0.65764 -0.62313 -0.59996 -0.57847 -0.54063 -0.51617 -0.51403 -0.51067 -0.48977 -0.44933 -0.44551 -0.42864 -0.42020 -0.41603 -0.40374 -0.39336 -0.39079 -0.37782 -0.37079 -0.36457 -0.35588 -0.34882 -0.34043 -0.33620 -0.33324 -0.32538 -0.31516 -0.30902 -0.30260 -0.29273 -0.28861 -0.28652 -0.27909 -0.27799 -0.27581 -0.27291 -0.26035 -0.23184 -0.21774 -0.18819 -0.05281 -0.01781 0.03234 0.06233 0.08435 0.08636 0.09850 0.10317 0.11249 0.11474 0.11707 0.12257 0.12499 0.12911 0.13704 0.14425 0.14711 0.14748 0.15614 0.15949 0.16236 0.17054 0.17694 0.17973 0.18328 0.18999 0.19118 0.19316 0.19788 0.19878 0.20920 0.21319 0.21922 0.22459 0.22858 0.23268 0.23829 0.25071 0.25773 0.26048 0.27016 0.27278 0.28528 0.29578 0.29874 0.30666 0.30812 0.31166 0.31472 0.32270 0.33073 0.34341 0.34625 0.36777 0.36850 0.37419 0.37973 0.38426 0.39129 0.40289 0.42421 0.42523 0.42898 0.44470 0.45105 0.45975 0.47281 0.48168 0.49088 0.49530 0.50482 0.51544 0.51860 0.52808 0.54425 0.54532 0.55838 0.57565 0.58971 0.60080 0.60271 0.61982 0.65750 0.67272 0.71508 0.74350 0.75756 0.80839 0.82035 0.82964 0.83763 0.85514 0.85927 0.87719 0.90624 0.92446 0.94913 0.95891 0.96928 0.97343 0.98240 0.99099 1.00379 1.00624 1.03070 1.04208 1.05045 1.05598 1.08158 1.09750 1.12291 1.13255 1.14618 1.15394 1.16023 1.17602 1.18770 1.19278 1.20084 1.22395 1.23565 1.26468 1.28377 1.32495 1.36079 1.38743 1.44835 1.47775 1.55768 1.61951 1.71370 22.40772 22.43227 22.51692 22.56195 22.58860 22.61147 22.63817 22.64919 22.66924 22.68331 22.69214 22.69454 22.69840 31.50738 41.45927 41.53868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.422066 -0.230387 -0.585491 -0.398973 -0.389855 -0.383922 0.208941 -0.389323 -0.385803 -0.373783 -0.731723 -0.381592 0.096068 -0.456729 -0.034784 -0.598381 0.209742 0.192238 0.209318 0.220698 0.197949 0.195197 0.194802 0.195936 0.196170 0.193948 0.190925 0.196249 0.239506 0.211348 0.238988 0.194803 0.212091 0.270736 0.274120 0.205006 0.198424 0.211841 0.377029 0.213618 0.217118 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 -0.045037 -0.230387 -0.040635 0.003007 0.040161 0.009224 0.208941 0.001415 0.004315 0.013391 -0.041881 0.025303 0.096068 -0.053298 0.177057 -0.167645 0.00000 1.42332544e-01 2.82587171e-02 -3.94794177e-01 1.97227678e+02 -7.51403140e+00 1.37955268e+02 8.44418090e+00 -1.57599817e+00 1.31938983e+02 -16.6979 -6.3752 -4.9350 -0.0009 -0.0008 0.0006 15.1791 19.5562 28.8949 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 10.6524 16.0237 28.6966 35.1542 45.9462 59.3479 67.4275 96.7486 106.2879 109.7224 136.9445 141.9398 154.2760 186.4726 195.4953 223.9889 238.8797 257.0950 283.0315 326.4879 351.6841 358.0737 406.1650 439.7718 457.3925 487.5862 491.7549 562.1560 600.0302 637.1237 686.1558 704.7957 716.5743 724.4326 732.1375 742.4745 780.9477 835.3696 875.7308 913.3142 921.6375 939.3362 950.5219 982.4701 996.5575 1002.2644 1004.3450 1010.8935 1022.4315 1040.4066 1041.3138 1064.2045 1074.4861 1076.4727 1079.3626 1087.9014 1157.7827 1174.2635 1202.4308 1204.7869 1228.3340 1240.3398 1255.0364 1264.1956 1275.7347 1278.6805 1281.8929 1283.8450 1288.4022 1292.6142 1294.3345 1305.6473 1312.4202 1333.3030 1348.3987 1353.8943 1355.9175 1382.4936 1424.8132 1442.6837 1457.5960 1459.2389 1461.5818 1463.0365 1468.5209 1470.6740 1476.5953 1479.5249 1486.1203 1640.6325 1654.3127 1657.5684 2949.7662 2950.3640 2951.9652 2953.0091 2957.0145 2963.0835 2967.4486 2983.4040 2987.2188 2990.1628 2993.6112 2999.9802 3010.2025 3020.4130 3034.0758 3044.3149 3062.1646 3070.0965 3082.1457 3089.1906 3116.4356 3192.8438 3440.3607 3498.1344 3557.0819 2.0359 3.8390 5.5979 5.6351 3.6534 1.9051 3.5631 2.4934 2.8282 2.0872 2.1770 2.3385 2.9122 2.8085 1.2908 1.2958 2.7269 1.8415 2.5967 3.3718 3.4649 2.8349 2.5695 2.4754 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