Gaussian 09 GINC-KIMIK2022 CBGUSER 000250137 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:14,11,17,8,15,16,6,7,12,13,4,5,9,3,10,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,15.3,17.1/rA:38O1NCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s2;s10;s9;s9;s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26695.inp" -scrdir="/scratch/" chk=000250137.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 000250137 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 10 3 9 10 4 5 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 12 13 11 14 29 30 15 31 16 32 33 34 35 17 36 17 37 38 1.2188 1.5015 1.4475 1.4136 1.5421 1.5421 1.1285 1.5345 1.1065 1.1055 1.5345 1.1055 1.1065 1.5354 1.106 1.1076 1.5354 1.1076 1.106 1.1057 1.1069 1.4053 1.4053 1.5161 1.523 1.1107 1.1107 1.3967 1.0889 1.3967 1.0889 1.0946 1.0989 1.099 1.3988 1.0897 1.3988 1.0897 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 2 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 2 2 12 1 1 2 10 10 10 14 14 29 9 9 15 9 9 16 11 11 11 33 33 34 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 4 5 18 5 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 12 13 13 2 11 11 14 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 118.7103 119.6806 121.6091 110.7456 110.7423 106.3817 110.9369 108.9486 108.9486 109.869 110.5084 110.0121 109.8444 110.2048 106.3481 109.8681 110.0116 110.5084 110.2059 109.8432 106.3496 111.3514 109.7229 109.8392 109.9684 109.8304 105.9873 111.3503 109.8398 109.7233 109.8307 109.9687 105.9871 111.3079 109.9221 109.713 109.9222 109.7129 106.1297 119.7106 119.7134 120.5722 119.0072 124.7043 116.2885 110.9544 109.8626 109.884 110.2021 110.1989 105.6047 119.3375 120.1613 120.5009 119.3376 120.1616 120.5005 111.4506 111.3286 111.323 108.1778 108.1783 106.1627 120.3771 119.7018 119.9211 120.377 119.7021 119.9209 119.9967 120.0017 120.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 3 3 10 10 3 3 9 9 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 13 13 2 2 12 12 1 1 1 2 2 2 10 10 10 29 29 29 30 30 30 9 9 31 31 9 9 32 32 12 12 36 36 13 13 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 3 3 3 9 9 9 9 10 10 10 10 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 5 18 4 5 18 12 13 12 13 1 11 1 11 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 15 31 15 31 16 32 16 32 14 29 30 14 29 30 33 34 35 33 34 35 33 34 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -61.7234 61.7841 -179.9705 118.2288 -118.2637 -0.0183 -90.3317 90.3701 89.7171 -89.5811 0.0064 -179.9926 179.9572 -0.0418 -178.5101 60.1203 -57.013 58.0944 -63.2751 179.5915 -61.8362 176.7942 59.6609 178.5062 57.0086 -60.1263 -58.0965 -179.5941 63.271 61.8342 -59.6634 -176.7984 -56.4141 -178.3969 65.474 65.3526 -56.6302 -172.7594 -177.7958 60.2215 -55.9077 56.4179 -65.47 178.4005 177.7992 55.9113 -60.2182 -65.3474 172.7647 56.6352 55.3403 177.3722 -66.2842 177.1809 -60.7873 55.5563 -66.5528 55.4791 171.8226 -55.3422 -177.374 66.2824 66.551 -55.4808 -171.8244 -177.1826 60.7857 -55.558 -179.7844 0.4104 -0.4924 179.7024 179.7832 -0.4161 0.4913 -179.7081 0.1432 -121.9652 122.2619 -179.8579 58.0337 -57.7391 -179.8083 59.3114 -58.9313 -57.898 -178.7783 62.979 58.2565 -62.6237 179.1336 0.2246 -179.7745 -179.9709 0.0301 -0.2223 179.7755 179.9778 -0.0245 0.0401 -179.9586 -179.9609 0.0404 -0.0413 179.9574 179.961 -0.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9682 LenP2D= 31789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.76D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00461 0.00469 0.00486 0.00552 0.00582 0.00899 0.00935 0.01064 0.01512 0.01813 0.01842 0.01955 0.02062 0.02070 0.02097 0.02103 0.02109 0.02119 0.02122 0.02160 0.03716 0.03883 0.03930 0.04090 0.04167 0.04733 0.04764 0.04820 0.05247 0.05353 0.05500 0.05508 0.05622 0.05628 0.05887 0.06546 0.07929 0.07945 0.08012 0.08087 0.08094 0.08243 0.08628 0.09315 0.11956 0.12010 0.12838 0.14256 0.15710 0.15969 0.16000 0.16000 0.16000 0.16000 0.16001 0.16055 0.16082 0.17530 0.20797 0.21715 0.21905 0.22000 0.22037 0.23525 0.24999 0.25157 0.26532 0.27151 0.27396 0.27763 0.28009 0.28694 0.28730 0.29333 0.30297 0.30796 0.31127 0.32523 0.32562 0.32853 0.32878 0.32934 0.32965 0.32974 0.33027 0.33032 0.33052 0.33073 0.33077 0.33761 0.33798 0.34234 0.34822 0.34845 0.34877 0.34940 0.34998 0.36424 0.37610 0.41329 0.41643 0.42211 0.45036 0.45807 0.45899 0.47460 0.77532 RFO step: Lambda=-4.01854959D-07. 1 2 0.00105199 0.00000043 0.00000027 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.40058 2.83296 2.73601 2.65583 2.92747 2.92747 2.09209 2.92636 2.09563 2.09203 2.92636 2.09203 2.09564 2.92385 2.09223 2.09657 2.92384 2.09657 2.09223 2.09209 2.09736 2.67903 2.67904 2.90311 2.90744 2.09307 2.09301 2.66974 2.07009 2.66974 2.07010 2.08865 2.08449 2.08445 2.67288 2.07048 2.67289 2.07048 2.07035 2.08020 2.07363 2.12936 1.95873 1.95877 1.81237 1.93838 1.89467 1.89467 1.93247 1.91515 1.90976 1.90508 1.92489 1.87562 1.93245 1.90977 1.91516 1.92491 1.90505 1.87562 1.94317 1.91573 1.90710 1.92652 1.90509 1.86444 1.94316 1.90711 1.91572 1.90511 1.92651 1.86444 1.93587 1.92365 1.90638 1.92366 1.90638 1.86644 2.09967 2.09966 2.08385 2.11920 2.12938 2.03460 1.95805 1.90238 1.90260 1.92917 1.92936 1.83818 2.09917 2.07824 2.10578 2.09917 2.07821 2.10579 1.92523 1.93642 1.93629 1.89828 1.89842 1.86768 2.09721 2.09014 2.09584 2.09720 2.09014 2.09584 2.08977 2.09671 2.09670 -1.09878 1.09861 3.14152 2.04228 -2.04351 -0.00060 -1.56930 1.57128 1.57283 -1.56977 -0.00006 -3.14136 3.14099 -0.00031 -3.09153 1.08760 -0.96629 0.98322 -1.12083 3.10846 -1.09852 3.08061 1.02672 3.09153 0.96626 -1.08765 -0.98324 -3.10851 1.12077 1.09849 -1.02678 -3.08068 -0.97765 -3.11608 1.12796 1.13238 -1.00604 -3.04519 -3.09399 1.05078 -0.98837 0.97771 -1.12794 3.11611 3.09406 0.98842 -1.05072 -1.13230 3.04524 1.00609 0.97137 3.10669 -1.13077 3.10357 -1.04429 1.00143 -1.13543 0.99989 3.04561 -0.97140 -3.10672 1.13074 1.13542 -0.99989 -3.04562 -3.10357 1.04430 -1.00143 3.13999 -0.00544 -0.00060 3.13716 -3.14004 0.00526 0.00055 -3.13734 0.00195 -2.14053 2.14483 -3.13994 1.00077 -0.99706 -3.14022 1.03823 -1.03539 -1.01296 -3.11770 1.09186 1.01529 -1.08944 3.12011 0.00007 3.14024 -3.13763 0.00255 0.00004 -3.14022 3.13786 -0.00240 0.00052 3.14085 -3.13965 0.00068 -0.00057 -3.14090 3.13968 -0.00065 -0.00013 0.00014 0.00023 -0.00020 -0.00006 -0.00006 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00004 0.00002 0.00004 0.00001 0.00000 0.00009 -0.00008 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00006 -0.00009 0.00010 -0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00059 0.00036 0.00045 -0.00034 -0.00025 -0.00035 -0.00051 0.00035 0.00019 -0.00065 -0.00071 -0.00060 0.00048 0.00041 0.00053 -0.00030 -0.00048 -0.00014 0.00018 0.00000 0.00034 -0.00079 -0.00097 -0.00063 0.00017 -0.00001 0.00008 -0.00010 -0.00018 -0.00002 -0.00003 0.00014 0.00000 -0.00018 0.00017 0.00000 0.00001 0.00018 -0.00016 0.00002 -0.00015 0.00047 0.00072 -0.00048 -0.00029 -0.00027 0.00007 -0.00004 -0.00009 0.00001 -0.00004 0.00001 -0.00010 -0.00006 0.00005 0.00001 -0.00006 0.00001 0.00005 0.00004 0.00000 -0.00003 -0.00004 -0.00007 -0.00003 0.00004 0.00006 0.00010 -0.00008 0.00010 -0.00008 -0.00008 0.00003 0.00004 0.00004 0.00002 0.00004 0.00002 -0.00003 0.00016 -0.00020 0.00004 0.00004 0.00015 -0.00054 0.00026 0.00001 0.00002 -0.00016 0.00018 0.00006 0.00004 0.00009 -0.00021 -0.00016 0.00007 0.00020 0.00008 0.00002 -0.00021 0.00005 0.00005 0.00009 -0.00002 0.00013 -0.00031 0.00004 0.00009 0.00006 0.00013 -0.00002 -0.00030 0.00019 -0.00007 0.00013 -0.00007 0.00013 -0.00032 -0.00009 -0.00015 0.00024 -0.00038 0.00019 0.00019 0.00016 0.00045 0.00047 -0.00028 -0.00030 -0.00051 -0.00016 0.00019 -0.00004 -0.00016 0.00019 -0.00003 0.00023 0.00008 0.00010 -0.00002 -0.00005 -0.00037 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00005 0.00055 0.00033 -0.00009 0.00041 0.00019 -0.00068 -0.00001 -0.00054 0.00014 0.00066 -0.00046 0.00052 -0.00060 0.00067 0.00060 0.00072 0.00023 0.00016 0.00028 0.00005 -0.00002 0.00010 -0.00062 -0.00066 -0.00057 -0.00024 -0.00028 -0.00019 -0.00006 -0.00010 -0.00001 0.00022 0.00018 0.00047 0.00037 0.00033 0.00062 0.00019 0.00015 0.00044 -0.00020 -0.00045 -0.00016 -0.00017 -0.00041 -0.00013 -0.00036 -0.00060 -0.00032 -0.00033 -0.00035 -0.00070 -0.00025 -0.00027 -0.00062 -0.00056 -0.00058 -0.00093 0.00032 0.00034 0.00069 0.00055 0.00056 0.00091 0.00024 0.00026 0.00061 0.00035 0.00044 -0.00032 -0.00023 -0.00034 -0.00050 0.00033 0.00017 -0.00065 -0.00071 -0.00060 0.00048 0.00041 0.00053 -0.00030 -0.00048 -0.00014 0.00019 0.00001 0.00035 -0.00079 -0.00097 -0.00063 0.00017 -0.00001 0.00007 -0.00011 -0.00018 -0.00001 -0.00002 0.00015 -0.00001 -0.00018 0.00016 0.00000 0.00002 0.00018 -0.00015 0.00002 2.40043 2.83343 2.73673 2.65535 2.92718 2.92720 2.09216 2.92632 2.09554 2.09204 2.92632 2.09204 2.09554 2.92380 2.09228 2.09659 2.92378 2.09658 2.09229 2.09213 2.09736 2.67899 2.67899 2.90304 2.90741 2.09311 2.09307 2.66985 2.07001 2.66984 2.07003 2.08857 2.08452 2.08449 2.67293 2.07050 2.67293 2.07050 2.07033 2.08036 2.07342 2.12940 1.95877 1.95892 1.81183 1.93864 1.89468 1.89469 1.93231 1.91533 1.90982 1.90512 1.92498 1.87541 1.93229 1.90984 1.91535 1.92499 1.90507 1.87541 1.94321 1.91579 1.90719 1.92649 1.90521 1.86413 1.94320 1.90720 1.91578 1.90523 1.92648 1.86413 1.93607 1.92358 1.90651 1.92358 1.90651 1.86612 2.09958 2.09952 2.08409 2.11882 2.12956 2.03480 1.95821 1.90283 1.90307 1.92889 1.92906 1.83767 2.09901 2.07843 2.10574 2.09902 2.07840 2.10576 1.92546 1.93650 1.93639 1.89826 1.89837 1.86731 2.09725 2.09016 2.09577 2.09725 2.09017 2.09577 2.08975 2.09672 2.09671 -1.09873 1.09916 -3.14133 2.04220 -2.04310 -0.00041 -1.56998 1.57127 1.57230 -1.56963 0.00060 3.14137 3.14151 -0.00091 -3.09086 1.08820 -0.96557 0.98345 -1.12067 3.10874 -1.09847 3.08059 1.02682 3.09091 0.96560 -1.08822 -0.98348 -3.10880 1.12058 1.09843 -1.02688 -3.08069 -0.97743 -3.11590 1.12843 1.13275 -1.00571 -3.04457 -3.09379 1.05093 -0.98793 0.97751 -1.12838 3.11594 3.09390 0.98800 -1.05086 -1.13266 3.04463 1.00577 0.97104 3.10634 -1.13147 3.10332 -1.04456 1.00081 -1.13599 0.99931 3.04469 -0.97108 -3.10638 1.13143 1.13597 -0.99933 -3.04470 -3.10333 1.04455 -1.00082 3.14034 -0.00500 -0.00092 3.13693 -3.14038 0.00476 0.00088 -3.13716 0.00130 -2.14124 2.14423 -3.13946 1.00118 -0.99653 -3.14052 1.03775 -1.03553 -1.01277 -3.11769 1.09221 1.01450 -1.09042 3.11948 0.00023 3.14023 -3.13756 0.00244 -0.00014 -3.14023 3.13784 -0.00225 0.00051 3.14068 -3.13949 0.00068 -0.00055 -3.14072 3.13953 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000031 0.004819 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.869704e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 10 3 9 10 4 5 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 12 13 11 14 29 30 15 31 16 32 33 34 35 17 36 17 37 38 1.2703 1.4991 1.4478 1.4054 1.5491 1.5492 1.1071 1.5486 1.109 1.1071 1.5486 1.1071 1.109 1.5472 1.1072 1.1095 1.5472 1.1095 1.1072 1.1071 1.1099 1.4177 1.4177 1.5363 1.5386 1.1076 1.1076 1.4128 1.0954 1.4128 1.0955 1.1053 1.1031 1.103 1.4144 1.0956 1.4144 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 9 2 2 2 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 2 2 12 1 1 2 10 10 10 14 14 29 9 9 15 9 9 16 11 11 11 33 33 34 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 4 5 18 5 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 12 13 13 2 11 11 14 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 17 36 36 17 37 37 16 38 38 119.1865 118.81 122.0035 112.2269 112.2293 103.8411 111.0613 108.5564 108.5567 110.7224 109.7301 109.4212 109.1528 110.2879 107.4648 110.7213 109.422 109.7304 110.2894 109.1512 107.4649 111.3353 109.7635 109.2688 110.3813 109.1534 106.8245 111.3349 109.2694 109.7626 109.1545 110.3808 106.8244 110.9174 110.2172 109.2278 110.2174 109.2278 106.9392 120.3022 120.3019 119.3959 121.4215 122.0044 116.5741 112.1879 108.9982 109.011 110.5334 110.5444 105.32 120.2734 119.0742 120.6521 120.2738 119.0729 120.6529 110.3073 110.9487 110.9412 108.7634 108.7715 107.0102 120.1612 119.7562 120.0826 120.1607 119.7564 120.0828 119.735 120.1328 120.1322 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 10 10 10 3 3 10 10 3 3 9 9 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 13 13 2 2 12 12 1 1 1 2 2 2 10 10 10 29 29 29 30 30 30 9 9 31 31 9 9 32 32 12 12 36 36 13 13 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 3 3 3 9 9 9 9 10 10 10 10 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 5 18 4 5 18 12 13 12 13 1 11 1 11 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 15 31 15 31 16 32 16 32 14 29 30 14 29 30 33 34 35 33 34 35 33 34 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -62.9556 62.9456 -180.0043 117.0142 -117.0846 -0.0345 -89.9145 90.0277 90.1168 -89.9411 -0.0035 180.0134 179.9654 -0.0177 -177.1317 62.315 -55.3643 56.3342 -64.2191 178.1016 -62.9405 176.5062 58.8268 177.1316 55.3626 -62.3175 -56.3356 -178.1046 64.2153 62.939 -58.83 -176.5101 -56.0154 -178.5381 64.6274 64.8807 -57.6419 -174.4764 -177.2723 60.2051 -56.6294 56.0186 -64.6259 178.5398 177.2767 56.6322 -60.2021 -64.8763 174.4792 57.6449 55.6554 178.0001 -64.7885 177.8216 -59.8337 57.3776 -65.0553 57.2895 174.5008 -55.6571 -178.0017 64.7868 65.0549 -57.2897 -174.5012 -177.8216 59.8338 -57.3777 179.9084 -0.3114 -0.0343 179.7459 -179.9113 0.3012 0.0313 -179.7562 0.1117 -122.6431 122.8895 -179.9053 57.3399 -57.1275 -179.9212 59.4864 -59.3237 -58.0385 -178.6308 62.5591 58.1717 -62.4206 178.7693 0.0038 179.9227 -179.7729 0.146 0.0021 -179.9213 179.7862 -0.1372 0.0298 179.9576 -179.8888 0.039 -0.0327 -179.9605 179.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:14,11,17,8,15,16,6,7,12,13,4,5,9,3,10,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,15.3,17.1/rA:38O1NCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s2;s10;s9;s9;s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270428 0.000000 2.758498 1.501535 0.000000 3.846638 2.504585 1.542068 0.000000 3.846994 2.504539 1.542071 2.540756 0.000000 4.834279 3.852597 2.518171 1.534513 2.965863 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3.790872 4.569906 4.561808 3.091554 2.657684 3.838373 1.786695 0.000000 5.739238 4.707271 3.508526 2.187086 3.990095 1.107161 3.512829 2.193841 5.221629 5.675584 6.982954 6.177095 5.244185 8.083498 7.012967 6.207520 7.029180 3.804879 2.498805 2.531792 5.034310 4.222782 0.000000 4.586353 4.187002 2.821584 2.182402 3.394902 1.109460 2.824726 2.179740 5.142347 4.860476 6.330491 6.092731 5.536768 7.223004 7.201710 6.738188 7.486946 2.613355 3.093546 2.502404 4.214113 4.075034 1.779825 0.000000 4.587190 4.187002 2.821561 3.394885 2.182410 2.824737 1.109458 2.179747 5.142310 4.860879 6.330930 5.535336 6.093942 7.222824 6.736958 7.202742 7.486877 2.613317 4.075068 4.214052 2.502454 3.093540 3.835533 2.647430 0.000000 5.740359 4.707290 3.508509 3.990093 2.187074 3.512827 1.107161 2.193828 5.221589 5.676174 6.983634 5.242324 6.178564 8.083258 6.205867 7.014262 7.029077 3.804847 4.222851 5.034287 2.531781 2.498789 4.360260 3.835518 1.779823 0.000000 6.386178 5.444729 3.988965 3.517286 3.517278 2.191686 2.191682 1.107086 6.037901 6.448165 7.880438 6.545855 6.547710 8.970105 7.452175 7.453847 7.869689 4.183199 3.840385 4.359921 4.359934 3.840318 2.536515 2.502516 2.502531 2.536505 0.000000 6.153795 4.616185 3.399450 2.832385 2.832356 2.181014 2.181007 1.109875 4.821070 5.862625 7.118613 5.217961 5.219998 8.406856 5.929299 5.931141 6.257920 4.049765 2.656162 3.844262 3.844228 2.656063 2.506992 3.093018 3.093021 2.506978 1.781420 0.000000 3.174851 2.763021 4.186715 4.815895 5.263242 6.302330 6.649708 7.069545 2.761620 2.166734 1.107603 3.582959 2.916329 2.188462 4.347337 3.816925 4.449120 4.430116 4.925737 4.478617 5.265270 5.380959 6.912456 6.507432 6.857079 7.448390 8.110724 7.216893 0.000000 3.176262 2.761726 4.186025 5.261485 4.816104 6.648477 6.302630 7.068925 2.759070 2.166879 1.107575 2.916980 3.577545 2.188582 3.816578 4.342071 4.446018 4.430062 5.378668 5.263035 4.479839 4.925505 7.446678 6.856259 6.508147 6.913111 8.110281 7.215914 1.761177 0.000000 4.380778 2.696452 3.445333 4.544783 3.096132 5.659818 4.581243 5.463497 2.172358 3.411043 3.654037 1.095444 3.436261 4.973382 2.184931 3.921194 3.446919 4.161235 4.345655 5.142509 2.761778 2.714415 6.498528 6.173148 5.160931 4.830738 6.493408 5.330929 4.048038 2.956361 0.000000 4.378359 2.696430 3.446869 3.098908 4.546598 4.584254 5.662199 5.466581 2.172353 3.408757 3.650090 3.436258 1.095451 4.970885 3.921190 2.184944 3.446926 4.162293 2.717779 2.764162 5.143627 4.347727 4.834081 5.163470 6.175199 6.500933 6.496565 5.334299 2.952630 4.041644 4.333301 0.000000 3.907621 4.671748 5.993217 6.924930 6.925413 8.276074 8.276458 8.979015 4.964358 3.508354 2.183827 5.394700 5.392166 1.105267 6.158982 6.156718 6.509365 5.888246 7.231930 6.581474 6.582328 7.232464 9.008663 8.248012 8.248397 9.009269 9.956500 9.285949 2.520138 2.521135 5.466619 5.462326 0.000000 2.765398 4.137662 5.193238 6.361790 5.994405 7.518022 7.210432 8.095438 4.857050 2.812879 2.190306 5.260309 5.657292 1.103063 6.329412 6.662779 6.961892 4.854630 6.868183 6.158031 5.495825 6.515320 8.384481 7.340049 7.012189 7.908856 8.988449 8.555715 3.108456 2.556848 5.037263 5.748661 1.795185 0.000000 2.761722 4.137489 5.192345 5.994476 6.360385 7.209910 7.516229 8.094417 4.858093 2.811482 2.190196 5.659346 5.261108 1.103044 6.665400 6.330928 6.964242 4.852872 6.515972 5.496421 6.155983 6.867473 7.908865 7.011124 7.337629 8.382513 8.987170 8.555199 2.557472 3.108466 5.750701 5.037200 1.795259 1.773511 0.000000 6.616124 4.658632 5.473960 6.110038 5.120966 7.269941 6.462762 7.019527 3.445064 5.461476 5.247018 2.175507 3.921434 6.596939 1.095649 3.440812 2.180514 6.386189 5.489314 6.661003 5.048164 4.309883 7.866280 8.022665 7.269805 6.551092 8.045232 6.520283 5.215999 4.418318 2.515049 5.016817 6.754799 6.887345 7.428247 0.000000 6.614487 4.658634 5.475007 5.122838 6.111439 6.465092 7.271900 7.022104 3.445071 5.460002 5.244152 3.921445 2.175508 6.594918 3.440814 1.095649 2.180517 6.386937 4.312241 5.049708 6.661833 5.491021 6.553802 7.271780 8.024331 7.868361 8.047966 6.523239 4.417028 5.209764 5.016821 2.515068 6.751147 7.425202 6.888622 4.348406 0.000000 7.490713 5.381532 6.250166 6.337395 6.337286 7.601062 7.600991 7.684629 3.933701 6.242091 5.886204 3.443294 3.443285 7.276503 2.181000 2.180994 1.095584 7.251057 5.478594 6.627743 6.627517 5.478491 7.891299 8.473417 8.473342 7.891184 8.722554 7.044326 5.366395 5.363338 4.353816 4.353822 7.315624 7.897833 7.900456 2.513611 2.513606 0.000000 0.5298777 0.3735967 0.2646133 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9646 LenP2D= 31617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.31D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.817893270127 -712.802932436578 0.014960833548 -713.064433848030 -0.261501411451 -712.859772970360 0.204660877670 -713.181005238724 -0.321232268364 -713.216868275247 -0.035863036522 -713.218218460406 -0.001350185159 -713.218380555118 -0.000162094713 -713.218396980667 -0.000016425549 -713.218543844941 -0.000146864274 -713.218543012804 0.000000832137 -713.218544510919 -0.000001498115 -713.218544541803 -0.000000030884 -713.218544641370 -0.000000099567 -713.218544644533 -0.000000003163 -713.218544644609 -0.000000000077 -713.218544644672 -0.000000000063 -713.218544645 17 7.100191420611e+02 -4.131298179310e+03 1.471693426191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20868448e-01 1.48111913e+00 -2.32291959e-03 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025373650 -0.068878588 0.000086684 -0.003711762 0.000922340 -0.000016410 -0.007430266 -0.005172526 0.000010129 -0.000618122 -0.002606157 -0.003193213 -0.000613983 -0.002603235 0.003200971 0.004612792 0.001465305 -0.006970927 0.004610927 0.001485520 0.006964102 0.007153214 0.000947661 0.000003058 0.007555238 -0.015915285 0.000038800 -0.008567923 0.063686664 -0.000070336 -0.009367338 0.004787900 -0.000003515 0.001486845 -0.002170052 0.002546974 0.001479192 -0.002186809 -0.002533279 -0.001156766 -0.007822827 -0.000017768 -0.003052769 0.005926730 0.010341061 -0.003062791 0.005887171 -0.010359234 -0.004468008 0.009322986 -0.000018851 -0.006411373 0.012540278 -0.000018707 0.000588272 0.001294787 0.001989676 -0.000880175 -0.001814146 -0.000156295 -0.000880695 -0.001811696 0.000160165 0.000589436 0.001293910 -0.001992015 0.000620091 0.000642806 -0.001125074 -0.000399112 -0.001343979 0.001272472 -0.000399971 -0.001347896 -0.001267971 0.000620074 0.000646949 0.001123552 0.001391452 -0.000227096 0.000000280 -0.001766626 0.001475040 -0.000002107 0.001565837 -0.000176598 0.002222874 0.001576888 -0.000188149 -0.002244350 0.001257985 -0.003062219 0.002497869 0.001262504 -0.003075333 -0.002491244 -0.006653269 0.001851619 -0.000014230 0.001038787 -0.001110672 0.002935658 0.001044662 -0.001103185 -0.002882481 -0.001094904 0.002017927 0.003582677 -0.001095526 0.002003424 -0.003590359 -0.002196466 0.004417436 -0.000008639 0.068878588 0.009903584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.226065790186 -713.226082158139 -0.000016367953 -713.226080411764 0.000001746375 -713.226082473515 -0.000002061752 -713.226082551498 -0.000000077982 -713.226082556692 -0.000000005195 -713.226082557876 -0.000000001183 -713.226082557927 -0.000000000052 -713.226082557916 0.000000000012 -713.226082558 9 7.094293896514e+02 -4.108010827050e+03 1.460368128724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.720908 -14.022940 -9.987409 -9.953294 -9.926430 -9.919858 -9.919753 -9.919344 -9.918071 -9.918054 -9.898344 -9.888876 -9.888870 -9.888338 -9.888323 -9.887463 -9.874054 -0.934286 -0.853499 -0.780745 -0.745255 -0.694661 -0.688496 -0.684017 -0.665675 -0.656277 -0.582612 -0.566451 -0.562374 -0.541995 -0.534382 -0.505302 -0.489767 -0.458786 -0.443662 -0.424113 -0.423990 -0.407573 -0.399793 -0.399347 -0.387553 -0.385718 -0.382331 -0.354467 -0.347363 -0.346239 -0.335066 -0.330373 -0.329908 -0.319640 -0.319430 -0.313023 -0.302183 -0.296767 -0.292853 -0.286549 -0.273866 -0.267430 -0.261203 -0.238945 -0.238516 -0.198486 -0.190319 -0.054284 -0.051186 -0.012731 0.071108 0.075788 0.088487 0.103186 0.103764 0.105804 0.113764 0.116043 0.118264 0.125900 0.128926 0.131108 0.136523 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85921 0.97074 0.86437 1.25922 1.08432 1.03578 0.40313 0.27683 0.39833 1.15918 0.83100 0.80965 0.77800 0.94754 0.94262 1.19096 0.12893 0.02596 0.46024 1.17437 0.81402 0.73014 0.58008 0.73471 0.96549 0.88325 -0.01942 0.15125 0.02875 1.17429 0.81419 0.72324 0.63277 0.86862 0.91128 0.88049 0.07481 0.18154 0.15163 1.17429 0.81419 0.72323 0.63281 0.86864 0.91112 0.88062 0.07484 0.18126 0.15187 1.17430 0.81424 0.72206 0.63444 0.85594 0.90892 0.88835 0.08396 0.18849 0.12825 1.17430 0.81424 0.72206 0.63445 0.85593 0.90906 0.88823 0.08393 0.18871 0.12806 1.17430 0.81428 0.72338 0.62605 0.90454 0.89542 0.85251 0.16300 0.18115 0.05878 1.17438 0.81395 0.75885 0.38383 0.81143 0.81760 0.93790 0.14946 -0.05351 -0.15168 1.17460 0.81411 0.79122 0.27076 0.91061 0.83133 0.72117 0.07450 0.04610 0.17924 1.17424 0.81414 0.72357 0.64738 0.85116 0.90578 0.92472 0.13030 0.11209 0.19680 1.17441 0.81400 0.75539 0.53642 0.79035 0.89045 0.92882 0.19401 0.08633 0.16755 1.17441 0.81400 0.75539 0.53637 0.79036 0.89057 0.92870 0.19392 0.08714 0.16702 1.17424 0.81436 0.72465 0.69233 0.90390 0.86921 0.93303 0.18783 0.13007 0.24800 1.17442 0.81414 0.75541 0.53312 0.78523 0.88496 0.93431 0.19833 0.06739 0.08132 1.17442 0.81414 0.75542 0.53310 0.78525 0.88485 0.93440 0.19846 0.06657 0.08204 1.17442 0.81417 0.75602 0.53917 0.78901 0.90277 0.90940 0.22185 0.15875 -0.03016 0.50791 0.23719 0.51377 0.28182 0.51426 0.28157 0.51426 0.28160 0.51377 0.28178 0.51480 0.28693 0.51298 0.28713 0.51299 0.28714 0.51480 0.28693 0.51512 0.28339 0.51327 0.29680 0.50999 0.25028 0.51000 0.25024 0.51378 0.23388 0.51377 0.23392 0.51112 0.28414 0.50912 0.26211 0.50910 0.26192 0.51541 0.25370 0.51541 0.25370 0.51536 0.25264 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284447 -0.274099 -0.042642 -0.412858 -0.412867 -0.398952 -0.398982 -0.393408 0.357774 0.186370 -0.480179 -0.337730 -0.337866 -0.677627 -0.228624 -0.228640 -0.235409 0.254896 0.204415 0.204168 0.204142 0.204450 0.198270 0.199881 0.199878 0.198266 0.201496 0.189929 0.239732 0.239762 0.252341 0.252309 0.204741 0.228763 0.228985 0.230884 0.230882 0.231995 0.00000 -2.10240401e-01 1.61247824e+00 -2.56004751e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5344 4.0985 -0.0065 4.1332 -97.7308 -111.8022 -96.4982 -3.8785 0.0181 0.0104 4.2797 -9.7918 5.5122 -3.8785 0.0181 0.0104 -0.7831 65.7872 1.0279 -22.4031 -1.6636 0.3363 -11.7104 7.6902 0.3552 0.0387 -3357.3281 -2203.6127 -649.7765 25.2884 -0.3702 -74.4936 1.2164 -0.1998 0.9715 -854.0651 -663.0778 -437.7637 0.2672 0.0588 -8.7965 0 -713.2260826 3.368E-9 6.436E-5 3.1818163,-7.2799833,4.0981671,-2.8835988,0.0134287,0.0077081 C01 [X(C15H21N1O1)] -0.2102404 1.6124782 -0.00256 @ 0.000011680 0.000151670 0.000014184 -0.000114307 -0.000355917 0.000003083 0.000248538 0.000075838 0.000003295 -0.000015724 -0.000017736 0.000064667 -0.000009880 -0.000016232 -0.000066001 -0.000027419 0.000007556 0.000066887 -0.000027527 0.000007289 -0.000066504 -0.000092271 -0.000020980 0.000000240 -0.000117668 0.000307175 0.000001217 0.000070549 -0.000021770 -0.000033288 0.000151132 -0.000018393 0.000007788 0.000025610 -0.000123915 0.000044289 0.000027872 -0.000127594 -0.000041848 -0.000053557 0.000103858 0.000002398 -0.000003628 0.000016869 0.000009737 -0.000003458 0.000016089 -0.000010044 -0.000012842 0.000050754 0.000000529 -0.000032050 -0.000012302 -0.000001635 0.000003332 -0.000020317 -0.000016904 -0.000011775 0.000008972 -0.000009625 -0.000010663 0.000008534 0.000011198 0.000006421 -0.000021921 0.000017843 0.000015381 -0.000004113 -0.000019488 0.000014176 -0.000006007 -0.000029025 0.000014217 -0.000005984 0.000028869 0.000015899 -0.000004072 0.000019401 0.000017092 0.000009765 -0.000000004 0.000032498 0.000014398 -0.000000053 -0.000054011 0.000016541 0.000013036 -0.000060438 0.000018687 -0.000010879 -0.000011399 0.000019761 -0.000004877 -0.000008269 0.000019348 0.000003788 0.000012921 -0.000013210 0.000000340 0.000014328 -0.000035592 0.000002069 0.000009161 -0.000036040 -0.000005282 -0.000008370 0.000007286 0.000011539 -0.000008088 0.000007295 -0.000011169 -0.000007466 -0.000005589 0.000000227 210.1665999999999 AuxInfo=1/0/N:14,11,17,8,15,16,6,7,12,13,4,5,9,3,10,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,15.3,17.1/rA:38O1NCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s2;s10;s9;s9;s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000250137 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:14,11,17,8,15,16,6,7,12,13,4,5,9,3,10,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,15.3,17.1/rA:38O1NCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s2;s10;s9;s9;s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4456.inp" -scrdir="/scratch/" chk=000250137-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250137 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000379 0.000078 0.025319 0.006288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.811710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.9872010049 212 492 212 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 38 38 38 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 0 210.1665999999999 AuxInfo=1/0/N:14,11,17,8,15,16,6,7,12,13,4,5,9,3,10,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,15.3,17.1/rA:38O1NCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s2;s10;s9;s9;s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334609 0.000000 2.799536 1.499136 0.000000 3.884505 2.530668 1.549150 0.000000 3.885509 2.530703 1.549150 2.554328 0.000000 4.855853 3.890554 2.548650 1.548565 2.984790 0.000000 4.856625 3.890565 2.548634 2.984782 1.548565 2.548966 0.000000 5.554353 4.398113 2.985910 2.556451 2.556439 1.547238 1.547229 0.000000 3.658092 1.447832 2.541757 3.129943 3.129899 4.573990 4.573962 4.933789 0.000000 1.270333 1.405404 2.500645 3.578839 3.579411 4.840566 4.840968 5.480218 2.495623 0.000000 2.458139 2.503399 3.892004 4.839712 4.840303 6.229229 6.229672 6.867196 2.863702 1.536262 0.000000 4.511434 2.485422 3.403338 4.199618 3.373921 5.471060 4.867467 5.462798 1.417681 3.373535 3.494722 0.000000 4.510095 2.485421 3.404267 3.375475 4.200752 4.869171 5.472499 5.464625 1.417684 3.372207 3.492331 2.447990 0.000000 2.812085 3.838134 5.051669 6.030844 6.030679 7.313497 7.313340 8.024984 4.394106 2.551953 1.538552 4.962540 4.961062 0.000000 5.844445 3.779354 4.663629 5.195910 4.554913 6.451577 5.948603 6.384670 2.454611 4.647160 4.491162 1.412768 2.825792 5.930277 0.000000 5.843401 3.779356 4.664325 4.556137 5.196816 5.950058 6.452810 6.386275 2.454618 4.646183 4.489270 2.825802 1.412767 5.929003 2.446587 0.000000 6.411079 4.285948 5.183944 5.347318 5.347217 6.663251 6.663187 6.802387 2.838117 5.170899 4.916778 2.450411 2.450405 6.361820 1.414430 1.414430 0.000000 2.205370 2.065704 1.107086 2.171886 2.171890 2.795690 2.795663 3.362180 3.401721 2.446270 3.977523 4.268736 4.269355 4.849498 5.604156 5.604639 6.168204 0.000000 4.636504 2.805803 2.188511 1.108960 2.831690 2.180527 3.395465 2.831944 2.853126 4.059697 5.101440 3.816117 2.840339 6.447007 4.568764 3.792416 4.561900 3.091544 0.000000 3.716649 2.746067 2.183104 1.107055 3.509644 2.193737 3.985117 3.517337 3.411543 3.483772 4.642501 4.692348 3.375679 5.706023 5.662888 4.631595 5.641224 2.491614 1.786692 0.000000 3.718453 2.746111 2.183114 3.509650 1.107054 3.985150 2.193755 3.517339 3.411441 3.484772 4.643539 3.374424 4.693012 5.705725 4.630570 5.663384 5.641014 2.491651 3.838381 4.342453 0.000000 4.637413 2.805872 2.188517 2.831664 1.108964 3.395412 2.180508 2.831872 2.853116 4.060263 5.102074 2.838400 3.817493 6.446896 3.790873 4.569906 4.561808 3.091553 2.657684 3.838374 1.786695 0.000000 5.739238 4.707271 3.508526 2.187085 3.990095 1.107161 3.512828 2.193841 5.221629 5.675585 6.982955 6.177095 5.244184 8.083498 7.012967 6.207520 7.029180 3.804879 2.498806 2.531792 5.034310 4.222782 0.000000 4.586352 4.187002 2.821584 2.182402 3.394902 1.109460 2.824726 2.179741 5.142346 4.860476 6.330491 6.092731 5.536768 7.223004 7.201710 6.738188 7.486947 2.613355 3.093546 2.502403 4.214112 4.075034 1.779825 0.000000 4.587190 4.187002 2.821562 3.394885 2.182410 2.824738 1.109459 2.179747 5.142310 4.860879 6.330930 5.535336 6.093942 7.222824 6.736959 7.202741 7.486878 2.613317 4.075068 4.214052 2.502453 3.093540 3.835533 2.647431 0.000000 5.740359 4.707290 3.508509 3.990094 2.187075 3.512828 1.107162 2.193827 5.221589 5.676175 6.983635 5.242324 6.178564 8.083259 6.205868 7.014262 7.029078 3.804848 4.222851 5.034287 2.531782 2.498789 4.360259 3.835518 1.779824 0.000000 6.386178 5.444728 3.988965 3.517285 3.517278 2.191686 2.191682 1.107087 6.037901 6.448165 7.880438 6.545855 6.547709 8.970105 7.452175 7.453847 7.869690 4.183199 3.840385 4.359921 4.359934 3.840318 2.536514 2.502517 2.502531 2.536504 0.000000 6.153794 4.616184 3.399449 2.832384 2.832356 2.181014 2.181006 1.109874 4.821070 5.862625 7.118613 5.217961 5.219998 8.406856 5.929299 5.931141 6.257921 4.049764 2.656162 3.844262 3.844227 2.656063 2.506992 3.093018 3.093021 2.506977 1.781420 0.000000 3.174851 2.763021 4.186715 4.815896 5.263242 6.302331 6.649708 7.069545 2.761621 2.166734 1.107602 3.582960 2.916330 2.188462 4.347338 3.816925 4.449120 4.430116 4.925738 4.478618 5.265271 5.380959 6.912457 6.507432 6.857080 7.448391 8.110724 7.216893 0.000000 3.176261 2.761726 4.186024 5.261486 4.816103 6.648477 6.302630 7.068924 2.759071 2.166878 1.107575 2.916980 3.577545 2.188582 3.816579 4.342071 4.446018 4.430061 5.378668 5.263036 4.479839 4.925505 7.446678 6.856258 6.508146 6.913112 8.110281 7.215913 1.761177 0.000000 4.380778 2.696452 3.445332 4.544783 3.096132 5.659818 4.581243 5.463496 2.172359 3.411043 3.654037 1.095445 3.436261 4.973383 2.184932 3.921194 3.446920 4.161234 4.345655 5.142509 2.761778 2.714414 6.498528 6.173148 5.160930 4.830738 6.493408 5.330928 4.048039 2.956361 0.000000 4.378359 2.696430 3.446869 3.098909 4.546598 4.584254 5.662199 5.466581 2.172353 3.408757 3.650091 3.436258 1.095451 4.970885 3.921191 2.184944 3.446926 4.162292 2.717779 2.764162 5.143628 4.347727 4.834082 5.163470 6.175199 6.500933 6.496565 5.334299 2.952631 4.041644 4.333301 0.000000 3.907620 4.671748 5.993217 6.924931 6.925412 8.276074 8.276457 8.979014 4.964358 3.508354 2.183827 5.394700 5.392165 1.105266 6.158982 6.156718 6.509365 5.888245 7.231930 6.581474 6.582328 7.232463 9.008663 8.248012 8.248396 9.009270 9.956500 9.285949 2.520137 2.521134 5.466619 5.462326 0.000000 2.765397 4.137662 5.193237 6.361791 5.994404 7.518022 7.210431 8.095438 4.857050 2.812878 2.190305 5.260309 5.657291 1.103063 6.329412 6.662778 6.961892 4.854630 6.868182 6.158031 5.495825 6.515319 8.384481 7.340048 7.012188 7.908856 8.988449 8.555714 3.108456 2.556847 5.037263 5.748661 1.795185 0.000000 2.761722 4.137490 5.192345 5.994476 6.360385 7.209911 7.516229 8.094417 4.858094 2.811482 2.190197 5.659346 5.261107 1.103044 6.665400 6.330928 6.964242 4.852872 6.515972 5.496421 6.155984 6.867473 7.908865 7.011123 7.337629 8.382514 8.987170 8.555199 2.557472 3.108467 5.750702 5.037200 1.795260 1.773512 0.000000 6.616124 4.658632 5.473960 6.110039 5.120966 7.269941 6.462761 7.019526 3.445063 5.461476 5.247018 2.175507 3.921434 6.596939 1.095648 3.440812 2.180514 6.386188 5.489313 6.661004 5.048164 4.309883 7.866280 8.022665 7.269805 6.551092 8.045232 6.520283 5.215999 4.418319 2.515049 5.016817 6.754799 6.887345 7.428247 0.000000 6.614488 4.658634 5.475007 5.122838 6.111439 6.465092 7.271900 7.022104 3.445071 5.460002 5.244152 3.921445 2.175509 6.594918 3.440815 1.095649 2.180518 6.386937 4.312241 5.049709 6.661833 5.491021 6.553802 7.271780 8.024331 7.868362 8.047966 6.523239 4.417029 5.209765 5.016821 2.515068 6.751147 7.425202 6.888623 4.348406 0.000000 7.490713 5.381532 6.250165 6.337395 6.337286 7.601062 7.600991 7.684628 3.933701 6.242091 5.886204 3.443294 3.443285 7.276504 2.181000 2.180993 1.095584 7.251057 5.478594 6.627743 6.627517 5.478491 7.891299 8.473417 8.473342 7.891184 8.722554 7.044325 5.366395 5.363339 4.353817 4.353821 7.315624 7.897833 7.900457 2.513611 2.513605 0.000000 C15H21NO 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 0 210.1665999999999 AuxInfo=1/0/N:14,11,17,8,15,16,6,7,12,13,4,5,9,3,10,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,13.3,15.3,17.1/rA:38O1NCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s2;s10;s9;s9;s11;s12;s13;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5298777 0.3735967 0.2646133 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= 10440 NPrTT= 52423 LenC2= 9646 LenP2D= 31617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.31D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.832789665205 -712.738946455988 0.093843209217 -713.039625603363 -0.300679147374 -712.892549474946 0.147076128417 -713.193599955160 -0.301050480214 -713.224131672062 -0.030531716902 -713.225551768362 -0.001420096299 -713.225976859760 -0.000425091398 -713.226011416421 -0.000034556661 -713.226016913229 -0.000005496808 -713.226084214188 -0.000067300959 -713.226084410615 -0.000000196426 -713.226084566420 -0.000000155805 -713.226084744769 -0.000000178349 -713.226084794900 -0.000000050130 -713.226084797554 -0.000000002655 -713.226084797732 -0.000000000178 -713.226084797740 -0.000000000008 -713.226084798 18 7.094294615244e+02 -4.108010924542e+03 1.460368177215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737087. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.64D+02 8.17D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 5.28D+01 2.36D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 2.42D-01 7.61D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 5.33D-05 7.82D-04. 63 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 4.55D-09 6.80D-06. 4 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 2.74D-13 4.97D-08. 3 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 2.30D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.445 15.309 180.821 -0.037 0.019 146.912 235.622 51.566 335.661 -0.112 0.076 282.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2971.600S 2018-02-10T20:39:40.000+01:00 -18.72091 -14.02294 -9.98741 -9.95329 -9.92643 -9.91985 -9.91975 -9.91934 -9.91807 -9.91805 -9.89835 -9.88888 -9.88887 -9.88834 -9.88832 -9.88746 -9.87406 -0.93429 -0.85350 -0.78074 -0.74525 -0.69466 -0.68849 -0.68402 -0.66567 -0.65628 -0.58261 -0.56645 -0.56237 -0.54199 -0.53438 -0.50530 -0.48977 -0.45878 -0.44366 -0.42412 -0.42399 -0.40757 -0.39979 -0.39935 -0.38755 -0.38572 -0.38233 -0.35447 -0.34736 -0.34624 -0.33506 -0.33037 -0.32991 -0.31964 -0.31943 -0.31302 -0.30219 -0.29677 -0.29285 -0.28655 -0.27387 -0.26743 -0.26120 -0.23894 -0.23851 -0.19849 -0.19032 -0.05428 -0.05118 -0.01273 0.07111 0.07579 0.08849 0.10319 0.10376 0.10581 0.11376 0.11604 0.11826 0.12590 0.12893 0.13111 0.13653 0.14598 0.14992 0.15210 0.16804 0.17042 0.17936 0.18206 0.18271 0.19329 0.19372 0.19679 0.19902 0.20051 0.20566 0.21121 0.21468 0.21734 0.22101 0.23454 0.23473 0.24018 0.25150 0.25715 0.26552 0.28027 0.28074 0.29362 0.29463 0.29969 0.30557 0.30913 0.31767 0.32491 0.32613 0.34563 0.35001 0.35400 0.35462 0.36303 0.36701 0.37564 0.38896 0.40025 0.40077 0.41497 0.41595 0.42583 0.42697 0.42855 0.44140 0.45295 0.46302 0.46922 0.48144 0.48447 0.48803 0.49885 0.51114 0.52211 0.54823 0.55199 0.58313 0.59622 0.60860 0.62242 0.62433 0.63018 0.64874 0.65179 0.67648 0.69204 0.71464 0.72309 0.73940 0.77326 0.80246 0.86754 0.87995 0.88342 0.88819 0.90626 0.90764 0.90845 0.93015 0.94719 0.96816 0.97513 0.99420 1.01705 1.02894 1.02948 1.06019 1.07618 1.09395 1.10537 1.11929 1.12294 1.13849 1.14149 1.16082 1.17122 1.17315 1.19114 1.21896 1.22515 1.23892 1.24203 1.26943 1.36296 1.37181 1.39985 1.46984 1.47179 1.49793 1.58426 1.70936 22.30935 22.44960 22.48456 22.53608 22.54981 22.59201 22.60489 22.61130 22.63943 22.66345 22.67330 22.67980 22.69162 22.69534 22.76864 31.57302 41.57080 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.284415 -0.274075 -0.042626 -0.412857 -0.412868 -0.398973 -0.399004 -0.393355 0.357979 0.186263 -0.480239 -0.337805 -0.337940 -0.677599 -0.228625 -0.228640 -0.235421 0.254900 0.204414 0.204170 0.204144 0.204450 0.198270 0.199882 0.199880 0.198266 0.201485 0.189917 0.239747 0.239776 0.252343 0.252313 0.204740 0.228758 0.228979 0.230885 0.230883 0.231999 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 O N C C C C C C C C C C C C C C C -0.284415 -0.274075 0.212274 -0.004272 -0.004274 -0.000822 -0.000859 -0.001953 0.357979 0.186263 -0.000716 -0.085462 -0.085627 -0.015122 0.002259 0.002242 -0.003422 0.00000 -2.62098923e-01 -1.60485145e+00 -6.03596924e-05 1.66444554e+02 1.53086393e+01 1.80821016e+02 -3.65961505e-02 1.90047041e-02 1.46912082e+02 -11.7154 -0.0006 0.0001 0.0006 5.5056 6.3566 16.6664 24.8978 48.3848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6500 24.2980 48.2894 65.3059 76.7723 89.0740 91.5168 173.2099 183.4981 223.2889 244.1477 253.0448 266.8939 288.8044 332.5304 391.3987 412.0676 419.5143 446.0727 464.8093 472.8416 513.1858 561.4500 618.5341 619.3709 641.6111 705.4270 724.3886 774.8196 788.4742 792.7841 797.7180 843.6314 852.4188 866.9023 897.5301 920.2554 923.2999 934.5997 964.4984 978.4334 990.1191 995.7408 1013.6689 1023.5754 1044.7371 1048.8722 1060.9078 1072.9417 1074.1875 1075.9243 1096.1481 1111.1608 1150.2104 1171.4232 1177.1121 1193.2189 1227.6579 1234.2756 1250.0538 1258.7936 1260.2692 1265.3906 1301.8593 1311.2630 1329.1854 1334.6771 1339.3622 1344.2245 1352.4722 1353.1759 1370.5425 1380.6982 1392.6837 1434.2244 1444.4626 1461.8372 1462.3450 1464.0815 1464.6726 1469.7177 1478.2638 1478.6790 1482.0242 1584.1585 1587.4021 1609.0161 2968.2385 2969.4375 2970.1457 2971.2083 2973.1664 2985.3002 2996.6320 3011.2372 3027.5780 3030.3212 3031.5865 3036.7254 3038.1446 3049.7332 3091.7861 3104.2754 3126.9022 3134.1756 3147.0023 3154.6285 3167.6872 2.8420 2.9885 2.7828 4.2643 2.8029 3.5600 4.2006 2.8360 1.1700 1.8165 4.1162 4.0513 3.6346 3.7329 1.8328 5.3604 2.9140 3.3363 3.0276 2.1692 4.0259 2.1919 3.2653 6.3277 4.3147 3.5571 1.7796 3.3627 2.0378 1.4295 2.7945 1.3704 2.1573 1.2373 2.0385 1.5691 1.7915 1.5058 2.2886 2.8666 1.3738 6.0208 1.3157 1.9109 2.0103 2.0786 2.2965 1.2180 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