Gaussian 09 GINC-KIMIK2022 CBGUSER 000046216 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:11,6,8,14,12,13,9,10,5,3,7,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12s13;s3;s4;s2;s5;s5;s6;s6;s6;s8;s8;s9;s10;s1;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8686.inp" -scrdir="/scratch/" chk=000046216.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 4 27 3 5 17 4 6 15 7 16 8 18 19 20 21 22 9 10 11 23 24 12 25 13 26 28 29 30 14 31 14 32 33 1.4302 0.9725 1.4683 1.4526 1.0197 1.5454 1.5299 1.098 1.5138 1.0976 1.524 1.0941 1.0973 1.0957 1.096 1.0955 1.3839 1.3839 1.5221 1.0971 1.0969 1.3949 1.0861 1.3949 1.0856 1.0946 1.0943 1.0946 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 3 3 5 2 2 2 4 4 6 1 1 1 3 3 7 2 2 2 8 8 18 3 3 3 20 20 21 4 4 9 5 5 5 11 11 23 7 7 12 7 7 13 8 8 8 28 28 29 9 9 14 10 10 14 12 12 13 1 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 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 27 5 17 17 4 6 15 6 15 15 3 7 16 7 16 16 8 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 24 23 24 24 12 25 25 13 26 26 28 29 30 29 30 30 14 31 31 14 32 32 13 33 33 107.4503 110.5165 109.5862 109.7215 109.6238 107.9725 110.5392 112.5788 107.7642 108.3666 110.0187 106.766 106.344 113.6881 110.311 109.4002 112.3896 111.7272 110.2698 105.4971 108.9389 107.8012 110.9307 112.9069 111.8875 107.5296 104.9583 108.2215 119.1977 119.2081 121.5942 112.734 109.78 109.7475 108.7565 108.758 106.8863 119.2112 121.4471 119.3407 119.1937 122.5893 118.2148 110.9715 110.285 110.9176 108.1081 108.3167 108.1405 119.9908 120.0099 119.9993 120.0026 120.0199 119.9774 120.0075 119.9988 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 5 5 5 17 17 17 3 3 3 17 17 17 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 1 1 3 3 16 16 2 2 2 18 18 18 19 19 19 4 4 10 10 4 4 9 9 5 5 5 23 23 23 24 24 24 7 7 25 25 7 7 26 26 9 9 31 31 10 10 32 32 1 1 1 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 16 4 6 15 4 6 15 8 18 19 8 18 19 1 7 16 1 7 16 1 7 16 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 23 24 11 23 24 11 23 24 12 25 12 25 13 26 13 26 28 29 30 28 29 30 28 29 30 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 33 57.4506 -178.7463 -62.0109 177.453 -59.5769 58.8009 56.4167 179.3868 -62.2354 -179.7275 61.8978 -57.9693 -58.7716 -177.1463 62.9865 -178.1655 62.1578 -61.1514 61.6329 -58.0437 178.647 -57.8101 -177.4868 59.204 -165.853 -45.0756 77.3086 -44.7039 76.0736 -161.5422 74.3886 -164.8339 -42.4498 148.5218 -31.5083 -89.9718 89.9981 33.8333 -146.1968 -179.0978 -57.6864 59.5121 -57.1128 64.2985 -178.5029 58.3895 179.8008 -63.0007 179.9893 -0.3853 0.0202 179.6456 -179.9815 -0.5235 -0.0123 179.4456 60.4809 -179.7477 -59.9707 -61.5097 58.2616 178.0387 -177.5687 -57.7974 61.9797 -0.0164 179.9198 -179.6498 0.2864 0.0007 179.8789 -179.481 0.3971 0.0051 -179.9774 -179.931 0.0865 0.0028 179.9853 -179.8755 0.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 6978 LenP2D= 23210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.37D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00348 0.00388 0.00434 0.00486 0.00763 0.00833 0.00995 0.01728 0.02100 0.02157 0.02159 0.02164 0.02186 0.02199 0.02246 0.02327 0.02465 0.03630 0.04336 0.04433 0.04753 0.04914 0.05079 0.05534 0.05559 0.05583 0.05640 0.05743 0.06021 0.06117 0.08217 0.08362 0.09249 0.11877 0.12200 0.12771 0.15264 0.15675 0.15995 0.15997 0.16000 0.16001 0.16003 0.16008 0.16024 0.16064 0.16202 0.16461 0.17806 0.18769 0.20169 0.21250 0.21855 0.21985 0.22062 0.22266 0.23612 0.24838 0.27629 0.29359 0.29955 0.30103 0.30442 0.32816 0.33671 0.33917 0.33984 0.34019 0.34069 0.34167 0.34218 0.34248 0.34284 0.34313 0.34387 0.34681 0.35261 0.35267 0.35294 0.35398 0.35535 0.36319 0.38807 0.41105 0.42503 0.43234 0.44307 0.46149 0.46736 0.47882 0.48810 0.52746 RFO step: Lambda=-4.10668323D-08. 1 2 0.00091313 0.00000079 0.00000072 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 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 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 2.78194 1.87158 2.80323 2.80033 1.95149 2.96437 2.90849 2.13242 2.88549 2.11049 2.91325 2.08946 2.11871 2.08715 2.08455 2.08668 2.68179 2.67634 2.91692 2.09131 2.09876 2.66925 2.06914 2.67211 2.06538 2.09031 2.08787 2.09059 2.67377 2.07168 2.67082 2.07177 2.07151 1.89294 2.02796 1.92602 1.91982 1.90444 1.95954 1.92576 1.95718 1.83964 1.87337 1.90808 1.87461 1.90227 2.01120 1.86634 1.89946 1.93385 1.89729 1.95926 1.90246 1.90553 1.86343 1.90992 1.92617 1.94792 1.89406 1.88451 1.90004 2.09562 2.10865 2.07888 1.96233 1.89478 1.90836 1.92516 1.90932 1.86106 2.10129 2.08005 2.10125 2.10118 2.07233 2.10963 1.93795 1.94042 1.94097 1.88005 1.88025 1.88152 2.10021 2.08844 2.09454 2.10093 2.08792 2.09433 2.08388 2.09934 2.09997 0.88610 3.07979 -1.14822 3.06927 -1.03300 1.05589 0.86868 3.04959 -1.14470 -3.04304 1.14992 -0.90751 -0.83933 -2.92955 1.29620 -2.79153 1.37899 -0.73454 1.30937 -0.80329 -2.91683 -0.72345 -2.83611 1.33354 -2.96725 -0.88412 1.23111 -0.81565 1.26748 -2.90047 1.19675 -3.00330 -0.88807 3.06327 -0.06900 -1.08917 2.06175 1.00627 -2.12599 3.13353 -1.01477 1.00922 -1.06253 1.07236 3.09635 0.96700 3.10188 -1.15731 -3.13429 0.04425 -0.00186 -3.10652 3.13283 0.00160 0.00048 -3.13075 1.04152 3.13442 -1.05199 -1.07609 1.01681 3.11359 -3.11790 -1.02501 1.07177 0.00335 -3.13775 3.10756 -0.03355 -0.00058 -3.13836 3.13042 -0.00735 -0.00341 3.13667 3.13769 -0.00541 0.00203 -3.13805 3.13979 -0.00029 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00003 -0.00001 0.00010 0.00000 0.00013 -0.00009 -0.00005 -0.00008 -0.00001 0.00001 -0.00001 -0.00005 0.00003 -0.00002 0.00003 -0.00001 0.00009 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00005 0.00015 0.00005 -0.00007 -0.00001 0.00010 0.00009 -0.00003 -0.00008 -0.00008 -0.00011 -0.00006 0.00005 0.00006 -0.00016 0.00023 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00003 -0.00010 0.00023 -0.00010 0.00002 -0.00001 -0.00003 0.00013 -0.00012 -0.00001 0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00003 0.00006 -0.00003 0.00002 -0.00010 0.00009 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00205 0.00201 0.00228 -0.00015 -0.00012 -0.00009 -0.00021 -0.00018 -0.00016 -0.00026 -0.00023 -0.00026 -0.00014 -0.00010 -0.00013 -0.00010 0.00002 -0.00018 -0.00020 -0.00008 -0.00029 -0.00005 0.00007 -0.00013 -0.00052 -0.00043 -0.00037 -0.00048 -0.00038 -0.00033 -0.00064 -0.00055 -0.00049 0.00073 0.00070 0.00059 0.00055 0.00058 0.00055 -0.00041 -0.00038 -0.00046 -0.00048 -0.00044 -0.00053 -0.00042 -0.00039 -0.00047 0.00005 -0.00007 0.00008 -0.00003 -0.00006 -0.00009 -0.00009 -0.00012 0.00027 0.00027 0.00027 0.00022 0.00022 0.00022 0.00032 0.00032 0.00032 0.00000 -0.00013 0.00011 -0.00001 0.00002 0.00000 0.00005 0.00003 -0.00007 0.00017 0.00006 0.00030 0.00005 -0.00018 0.00008 -0.00015 -0.00004 -0.00002 -0.00011 -0.00012 -0.00004 0.00004 0.00002 -0.00002 0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00016 0.00011 0.00006 -0.00002 0.00006 0.00009 -0.00006 -0.00006 0.00000 -0.00002 0.00018 -0.00012 0.00000 0.00004 -0.00009 -0.00004 0.00010 0.00003 -0.00004 -0.00004 -0.00001 -0.00002 0.00005 0.00008 -0.00002 -0.00006 -0.00003 -0.00007 0.00006 0.00000 -0.00002 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00004 -0.00002 0.00008 -0.00006 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00125 0.00136 0.00128 0.00042 0.00036 0.00046 0.00011 0.00005 0.00015 0.00019 0.00020 0.00012 0.00052 0.00053 0.00046 0.00000 -0.00022 -0.00013 -0.00001 -0.00024 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0.00028 -0.00002 -0.00001 -0.00007 -0.00006 0.00006 -0.00006 -0.00001 0.00005 0.00004 0.00001 -0.00003 -0.00001 -0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00003 -0.00002 0.00330 0.00337 0.00356 0.00027 0.00024 0.00036 -0.00010 -0.00013 -0.00001 -0.00008 -0.00003 -0.00013 0.00038 0.00043 0.00033 -0.00010 -0.00020 -0.00031 -0.00022 -0.00032 -0.00043 0.00002 -0.00009 -0.00020 -0.00044 -0.00035 -0.00025 -0.00042 -0.00034 -0.00024 -0.00070 -0.00062 -0.00051 0.00094 0.00120 0.00091 0.00117 0.00088 0.00114 -0.00053 -0.00051 -0.00056 -0.00052 -0.00050 -0.00055 -0.00052 -0.00050 -0.00056 0.00026 0.00015 0.00000 -0.00010 -0.00017 -0.00038 0.00009 -0.00013 0.00025 0.00024 0.00023 0.00018 0.00017 0.00017 0.00029 0.00028 0.00028 -0.00008 -0.00007 0.00003 0.00003 -0.00010 -0.00004 0.00012 0.00018 0.00006 0.00009 0.00006 0.00009 0.00002 0.00000 -0.00004 -0.00007 2.78206 1.87154 2.80311 2.80031 1.95144 2.96454 2.90842 2.13236 2.88548 2.11047 2.91325 2.08945 2.11866 2.08716 2.08454 2.08670 2.68173 2.67644 2.91689 2.09132 2.09878 2.66932 2.06914 2.67205 2.06536 2.09032 2.08787 2.09060 2.67371 2.07168 2.67088 2.07177 2.07151 1.89296 2.02827 1.92618 1.91981 1.90442 1.95970 1.92594 1.95709 1.83949 1.87329 1.90795 1.87473 1.90220 2.01126 1.86621 1.89960 1.93376 1.89735 1.95931 1.90242 1.90550 1.86345 1.90980 1.92644 1.94790 1.89405 1.88444 1.89998 2.09568 2.10859 2.07887 1.96239 1.89482 1.90837 1.92513 1.90931 1.86099 2.10128 2.08005 2.10126 2.10118 2.07231 2.10966 1.93799 1.94041 1.94100 1.88002 1.88022 1.88151 2.10023 2.08841 2.09455 2.10093 2.08798 2.09427 2.08388 2.09936 2.09994 0.88940 3.08316 -1.14467 3.06954 -1.03276 1.05626 0.86858 3.04946 -1.14471 -3.04312 1.14990 -0.90765 -0.83895 -2.92912 1.29652 -2.79163 1.37879 -0.73486 1.30915 -0.80361 -2.91726 -0.72344 -2.83620 1.33333 -2.96769 -0.88448 1.23086 -0.81607 1.26714 -2.90071 1.19606 -3.00392 -0.88858 3.06421 -0.06780 -1.08826 2.06292 1.00716 -2.12485 3.13301 -1.01527 1.00866 -1.06305 1.07186 3.09579 0.96647 3.10138 -1.15787 -3.13403 0.04440 -0.00186 -3.10662 3.13267 0.00122 0.00057 -3.13087 1.04177 3.13465 -1.05175 -1.07590 1.01698 3.11375 -3.11761 -1.02473 1.07205 0.00328 -3.13782 3.10758 -0.03351 -0.00068 -3.13839 3.13054 -0.00717 -0.00335 3.13676 3.13775 -0.00533 0.00206 -3.13805 3.13975 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.003874 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.139373e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 4 27 3 5 17 4 6 15 7 16 8 18 19 20 21 22 9 10 11 23 24 12 25 13 26 28 29 30 14 31 14 32 33 1.4721 0.9904 1.4834 1.4819 1.0327 1.5687 1.5391 1.1284 1.5269 1.1168 1.5416 1.1057 1.1212 1.1045 1.1031 1.1042 1.4191 1.4163 1.5436 1.1067 1.1106 1.4125 1.0949 1.414 1.093 1.1061 1.1049 1.1063 1.4149 1.0963 1.4133 1.0963 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 5 2 2 2 4 4 6 1 1 1 3 3 7 2 2 2 8 8 18 3 3 3 20 20 21 4 4 9 5 5 5 11 11 23 7 7 12 7 7 13 8 8 8 28 28 29 9 9 14 10 10 14 12 12 13 1 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 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 27 5 17 17 4 6 15 6 15 15 3 7 16 7 16 16 8 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 24 23 24 24 12 25 25 13 26 26 28 29 30 29 30 30 14 31 31 14 32 32 13 33 33 108.4576 116.1937 110.3526 109.9978 109.1166 112.2734 110.3379 112.1382 105.4033 107.336 109.3249 107.4073 108.9919 115.2333 106.9332 108.8312 110.8012 108.7068 112.2573 109.0027 109.1789 106.7664 109.4304 110.3612 111.6076 108.5216 107.9746 108.8642 120.0701 120.8168 119.1111 112.4334 108.5627 109.3407 110.3035 109.3959 106.6311 120.3951 119.1778 120.3929 120.3885 118.7358 120.873 111.0362 111.1781 111.2096 107.7189 107.7302 107.8029 120.333 119.6588 120.0082 120.3743 119.629 119.9964 119.3978 120.283 120.3191 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 5 5 5 17 17 17 3 3 3 17 17 17 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 1 1 3 3 16 16 2 2 2 18 18 18 19 19 19 4 4 10 10 4 4 9 9 5 5 5 23 23 23 24 24 24 7 7 25 25 7 7 26 26 9 9 31 31 10 10 32 1 1 1 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 16 4 6 15 4 6 15 8 18 19 8 18 19 1 7 16 1 7 16 1 7 16 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 23 24 11 23 24 11 23 24 12 25 12 25 13 26 13 26 28 29 30 28 29 30 28 29 30 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 50.7699 176.4591 -65.7884 175.8565 -59.1867 60.4981 49.7717 174.7285 -65.5867 -174.3535 65.8858 -51.9966 -48.0903 -167.851 74.2665 -159.9429 79.0105 -42.0862 75.0214 -46.0252 -167.1219 -41.4507 -162.4973 76.406 -170.0111 -50.6566 70.5375 -46.7333 72.6212 -166.1847 68.5689 -172.0766 -50.8825 175.5122 -3.9533 -62.4049 118.1296 57.6553 -121.8102 179.5383 -58.1419 57.8243 -60.8784 61.4414 177.4076 55.4049 177.7247 -66.3091 -179.5813 2.5351 -0.1067 -177.9903 179.4982 0.092 0.0276 -179.3786 59.6749 179.5889 -60.2745 -61.6553 58.2588 178.3954 -178.6425 -58.7285 61.4081 0.1921 -179.7799 178.0498 -1.9222 -0.0333 -179.8146 179.3601 -0.4212 -0.1955 179.7179 179.7764 -0.3103 0.1164 -179.797 179.8968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:11,6,8,14,12,13,9,10,5,3,7,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12s13;s3;s4;s2;s5;s5;s6;s6;s6;s8;s8;s9;s10;s1;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718164 0.000000 2.438620 1.468288 0.000000 1.430215 2.463347 1.545359 0.000000 4.836561 1.452552 2.400156 3.762702 0.000000 2.978990 2.425443 1.529913 2.558183 2.821927 0.000000 2.363553 3.008080 2.561181 1.513850 4.361405 3.058978 0.000000 6.160715 2.473642 3.773946 4.936083 1.524006 4.222166 5.300312 0.000000 3.595055 3.218330 3.369786 2.500189 4.588222 4.054904 1.383906 5.155212 0.000000 2.698676 4.033584 3.370148 2.500310 5.215431 3.264039 1.383891 6.229362 2.416003 0.000000 7.372498 3.827493 4.936135 6.260122 2.536172 5.129327 6.695208 1.522071 6.636319 7.517041 0.000000 4.704189 4.363875 4.597800 3.782047 5.610019 4.997526 2.396860 5.995772 1.394852 2.789924 7.427747 0.000000 4.060468 4.995405 4.597939 3.782029 6.133464 4.380131 2.396670 6.940880 2.789569 1.394894 8.223987 2.415981 0.000000 4.889765 5.132274 5.102077 4.281260 6.305115 5.132794 2.767411 6.837209 2.415737 2.416063 8.183282 1.394731 1.394899 0.000000 2.649309 2.119629 1.098027 2.151561 2.653437 2.145914 3.479179 4.078158 4.299397 4.273879 5.069095 5.595842 5.576167 6.133212 0.000000 2.033173 2.729902 2.184139 1.097618 4.063989 3.504527 2.144849 5.071844 2.640836 3.336307 6.449788 4.005464 4.494454 4.759799 2.482868 0.000000 3.946384 1.019739 2.049289 2.630498 2.037020 3.323449 3.277944 2.674957 3.234052 4.507248 4.093983 4.463526 5.456917 5.438852 2.424780 2.463629 0.000000 5.046385 2.117470 2.689724 4.125646 1.094127 2.468041 4.574289 2.100181 4.954351 5.162736 2.693859 5.837907 6.015590 6.316675 3.045117 4.666390 2.958189 0.000000 4.952706 2.101970 2.637971 4.054955 1.097279 3.191838 4.961168 2.147583 5.313378 5.844054 2.759221 6.457497 6.900616 7.168730 2.414436 4.239810 2.412857 1.770648 0.000000 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32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85947 0.94226 0.91724 1.17795 0.96938 1.31637 0.41710 0.20364 0.49901 1.15938 0.83085 0.83839 0.79602 0.99847 1.07543 0.97525 0.17337 0.28638 0.12617 1.17437 0.81405 0.73590 0.54192 0.87001 0.83768 0.89083 0.05566 0.09221 0.07611 1.17437 0.81391 0.73848 0.64972 0.87293 0.77210 0.93351 0.08067 0.07543 0.19989 1.17426 0.81424 0.73310 0.60074 0.82033 0.91048 0.93354 0.02238 0.12395 0.19081 1.17419 0.81427 0.72466 0.69413 0.92961 0.94075 0.86227 0.22665 0.27968 0.12627 1.17432 0.81389 0.75967 0.34133 0.84158 0.90817 0.87433 0.00456 -0.15601 -0.09400 1.17425 0.81423 0.72540 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17.6602 13.8454 13.1153 -2.6892 -12.8991 -3.2245 -3595.5985 -956.8097 -432.9791 57.2783 86.7716 62.8656 30.6155 16.4102 9.4328 -754.4980 -645.3652 -240.5002 4.3879 6.3415 4.3912 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 0 174.13449999999995 AuxInfo=1/0/N:11,6,8,14,12,13,9,10,5,3,7,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12s13;s3;s4;s2;s5;s5;s6;s6;s6;s8;s8;s9;s10;s1;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743305 0.000000 2.481202 1.483403 0.000000 1.472141 2.487040 1.568677 0.000000 4.956802 1.481871 2.517348 3.863334 0.000000 3.144241 2.509994 1.539109 2.578618 3.042956 0.000000 2.417373 3.233188 2.614292 1.526937 4.611675 3.007260 0.000000 6.192484 2.489000 3.856303 4.957851 1.541627 4.486734 5.563869 0.000000 3.754375 3.209605 3.218155 2.552848 4.490832 3.577722 1.419143 5.116869 0.000000 2.700977 4.561679 3.695109 2.559889 5.876044 3.715794 1.416258 6.919527 2.444458 0.000000 7.483961 3.868674 5.077069 6.345010 2.564249 5.470054 6.985935 1.543569 6.554236 8.297067 0.000000 4.867961 4.518358 4.538121 3.854101 5.675077 4.608476 2.457148 6.182443 1.412504 2.822893 7.550437 0.000000 4.112384 5.560919 4.888873 3.859605 6.824167 4.717973 2.455874 7.740385 2.822044 1.414017 9.104238 2.441860 0.000000 5.018054 5.550850 5.239518 4.371982 6.745911 5.103865 2.845097 7.428831 2.452702 2.453166 8.779991 1.414900 1.413338 0.000000 2.529145 2.153462 1.128430 2.162046 2.810933 2.162693 3.507787 4.185801 4.272004 4.446678 5.247716 5.613036 5.748341 6.245304 0.000000 2.117689 2.558626 2.174527 1.116824 3.976454 3.502016 2.163267 4.810679 2.826443 3.283245 6.267092 4.161635 4.484606 4.842795 2.567269 0.000000 3.861925 1.032683 2.081463 2.613958 2.075826 3.405503 3.493267 2.612782 3.447216 4.871875 4.076065 4.795384 5.902965 5.879044 2.490840 2.228125 0.000000 5.283672 2.114121 2.817083 4.242001 1.105692 2.741307 4.761628 2.170075 4.599853 5.899810 2.807191 5.628316 6.732891 6.622737 3.248692 4.597662 2.969878 0.000000 5.046992 2.170612 2.776328 4.205373 1.121171 3.348607 5.219281 2.183868 5.337327 6.418000 2.772420 6.596002 7.497923 7.582142 2.602458 4.302825 2.564863 1.787399 0.000000 2.759400 3.446777 2.172486 2.712914 4.091809 1.104470 3.067996 5.559224 3.963402 3.367633 6.538752 4.883421 4.415850 5.081634 2.540725 3.776923 4.222951 3.819546 4.263598 0.000000 3.743378 2.707386 2.183375 2.933196 3.269618 1.103097 2.818956 4.506404 3.028473 3.516012 5.522285 3.844707 4.240487 4.388041 3.088739 3.826151 3.649346 2.786388 3.875369 1.791846 0.000000 4.015654 2.879099 2.199966 3.535271 2.852405 1.104222 4.096301 4.336215 4.556772 4.806695 5.037804 5.564096 5.772079 6.109839 2.454852 4.351114 3.823310 2.340206 2.944274 1.786582 1.795493 0.000000 6.416905 2.709746 4.139017 5.056284 2.165079 4.657637 5.361898 1.106672 4.653438 6.706695 2.189250 5.543819 7.351689 6.856689 4.718215 4.926286 2.881340 2.495039 3.091905 5.742444 4.416415 4.658605 0.000000 6.198004 2.720975 4.095259 4.989175 2.178111 5.039437 5.728051 1.110619 5.328145 7.127854 2.180529 6.468098 8.015257 7.737336 4.295756 4.601656 2.403160 3.087151 2.552650 6.047642 5.165227 5.007790 1.778131 0.000000 4.153686 2.548145 3.045116 2.742942 3.747562 3.635294 2.174389 4.153280 1.094943 3.433564 5.616701 2.181516 3.916599 3.446262 4.082716 2.757563 2.688551 3.979935 4.671521 4.279840 3.137490 4.462734 3.641774 4.323736 0.000000 2.271086 5.014007 3.894762 2.746737 6.292624 3.896223 2.165342 7.467297 3.429314 1.092953 8.806474 3.915747 2.186332 3.447868 4.405828 3.524078 5.307539 6.342214 6.666792 3.281418 3.961923 4.930578 7.392963 7.641181 4.327590 0.000000 0.990399 3.825746 2.574298 2.017749 4.875196 3.386495 3.281253 6.134409 4.525595 3.687485 7.335404 5.733810 5.100105 5.977604 2.177613 2.408926 3.865543 5.298854 4.749083 3.060836 4.192618 4.049610 6.523631 6.067788 4.751033 3.212882 0.000000 7.753240 4.199727 5.279271 6.634363 2.829538 5.356013 7.144294 2.198168 6.690095 8.373408 1.106146 7.577833 9.098202 8.749004 5.532826 6.728168 4.639570 2.621023 3.122025 6.419136 5.304110 4.805900 2.555307 3.107964 5.833106 8.898958 7.666688 0.000000 8.360294 4.681976 5.997935 7.154625 3.526180 6.466208 7.726650 2.198983 7.155859 9.073442 1.104852 8.075034 9.814042 9.374139 6.208973 6.966183 4.742460 3.813837 3.794804 7.549206 6.438807 6.097345 2.535196 2.526182 6.149138 9.647140 8.233653 1.785542 0.000000 7.564025 4.201004 5.238277 6.575047 2.836958 5.687336 7.416128 2.200473 7.170256 8.707529 1.106295 8.273611 9.636442 9.450241 5.169386 6.484715 4.350703 3.191209 2.585067 6.688974 5.939674 5.143116 3.114444 2.544661 6.276282 9.098663 7.273113 1.786836 1.786618 0.000000 5.859482 4.949465 5.247179 4.726514 5.959897 5.326352 3.447203 6.219283 2.174744 3.919159 7.523391 1.096283 3.437249 2.180664 6.347891 4.911012 5.190580 5.888957 6.972180 5.741051 4.469397 6.184004 5.423973 6.523703 2.509160 5.011989 6.679729 7.528848 7.920798 8.352697 0.000000 4.717194 6.573504 5.781803 4.734264 7.817028 5.496666 3.445456 8.792347 3.918357 2.175822 10.133672 3.437466 1.096332 2.179171 6.560628 5.392253 6.930550 7.682081 8.441492 5.024505 5.069428 6.517140 8.422163 9.080197 5.012892 2.516911 5.691592 10.092137 10.869108 10.641513 4.346499 0.000000 6.078701 6.556192 6.302759 5.468165 7.692932 6.077657 3.941293 8.297968 3.446506 3.447313 9.608633 2.183542 2.182521 1.096199 7.322496 5.916141 6.892060 7.507622 8.571967 6.040005 5.286690 7.042000 7.640901 8.638144 4.353433 4.356748 7.047708 9.524561 10.152228 10.337598 2.515966 2.514824 0.000000 1.1388823 0.3349933 0.2831242 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7503 NPrTT= 37479 LenC2= 6904 LenP2D= 22846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.87D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.474154929069 -597.570396351761 -0.096241422692 -597.796982789603 -0.226586437842 -597.802403537584 -0.005420747980 -597.806699732219 -0.004296194635 -597.807050852257 -0.000351120038 -597.807074197630 -0.000023345373 -597.807075813092 -0.000001615463 -597.806794797425 0.000281015668 -597.806795411620 -0.000000614195 -597.806795334001 0.000000077619 -597.806795464148 -0.000000130147 -597.806795467120 -0.000000002972 -597.806795467716 -0.000000000597 -597.806795467762 -0.000000000045 -597.806795467770 -0.000000000008 -597.806795468 16 5.956370778570e+02 -3.202252137262e+03 1.103495068689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08606752e+00 -3.14498394e-01 -3.82458498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017551225 -0.016098398 0.010275057 0.007045199 -0.000040084 0.002330209 0.009719272 0.015684786 0.010263345 0.002091968 0.011434393 0.001266043 -0.015009502 0.015741633 0.001849283 0.004408121 -0.011896282 0.008279124 -0.021314583 -0.025287383 -0.011644349 0.001145071 0.004140049 -0.004579409 0.000559041 0.013565318 -0.008227486 0.011753947 -0.002519771 0.018056978 -0.002890368 0.000003484 -0.000228499 -0.000830757 0.011213028 -0.006430562 0.006682154 -0.000200311 0.008245354 0.008514275 0.010129008 0.004430900 -0.006373927 -0.015367239 -0.005384775 -0.007856737 0.008388998 -0.010340092 -0.000596327 0.004991172 -0.011332715 0.004743820 -0.003193568 0.004836291 -0.011287886 -0.012016818 -0.000550075 0.006062935 -0.004319620 -0.000845037 0.001025086 0.005544070 -0.002302748 -0.005556602 -0.000559772 0.000959993 0.006229171 0.003222011 0.000732818 0.000463420 0.001900238 -0.008832453 -0.004450202 -0.000844048 -0.004604245 -0.002532907 -0.006916053 -0.002657543 -0.007081446 -0.016265442 -0.003194180 -0.000700347 -0.000574483 0.007478017 -0.004747333 0.005235914 -0.000500679 -0.005592565 -0.005512745 -0.001217156 0.000213025 0.006124879 -0.003164611 0.004252725 -0.000940068 0.005200862 0.004361034 0.005233102 0.001832338 0.025287383 0.008113034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.823757202734 -597.823774427246 -0.000017224512 -597.823774460156 -0.000000032911 -597.823774524020 -0.000000063863 -597.823774535698 -0.000000011678 -597.823774537295 -0.000000001597 -597.823774537336 -0.000000000041 -597.823774537341 -0.000000000005 -597.823774537 8 5.946439177647e+02 -3.162443007799e+03 1.084167614358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 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 -18.762518 -13.984332 -9.956344 -9.935433 -9.918659 -9.902367 -9.896576 -9.893493 -9.893189 -9.892505 -9.888430 -9.887057 -9.886920 -9.876248 -0.932568 -0.828095 -0.762883 -0.714170 -0.686082 -0.659916 -0.658631 -0.614400 -0.592842 -0.539669 -0.530373 -0.527680 -0.502918 -0.454109 -0.448755 -0.435582 -0.417128 -0.410319 -0.403489 -0.387239 -0.374781 -0.361782 -0.360906 -0.356385 -0.342556 -0.329135 -0.321748 -0.316098 -0.311854 -0.303211 -0.297020 -0.293707 -0.289437 -0.283564 -0.269428 -0.226642 -0.211364 -0.204807 -0.174233 -0.026208 -0.022253 0.039714 0.058510 0.084330 0.094247 0.100984 0.104812 0.112427 0.119489 0.125941 0.134037 0.142481 0.144560 0.149296 0.152668 0.158030 0.169550 0.170759 0.175697 0.179996 0.189164 0.195290 0.198628 0.206117 0.209958 0.215788 0.219052 0.228266 0.238235 0.244278 0.252132 0.261107 0.276429 0.281562 0.285047 0.293615 0.302244 0.311700 0.315615 0.328815 0.337113 0.341579 0.350555 0.362077 0.366780 0.371337 0.375383 0.380285 0.400076 0.409465 0.414060 0.419647 0.422612 0.429821 0.443483 0.459930 0.463711 0.477020 0.484874 0.490694 0.505723 0.536494 0.550938 0.558991 0.578823 0.602285 0.629184 0.644912 0.660993 0.669718 0.677961 0.730907 0.743598 0.758208 0.785649 0.811542 0.847979 0.853678 0.899047 0.922499 0.925326 0.937401 0.949860 0.959705 0.966554 1.002085 1.020561 1.033135 1.049293 1.053070 1.059837 1.073880 1.081996 1.091088 1.117060 1.126705 1.138548 1.160016 1.176976 1.205871 1.207026 1.244897 1.285352 1.317613 1.343497 1.355885 1.404369 1.510673 1.579531 1.751204 22.332534 22.497631 22.542143 22.571815 22.583986 22.612361 22.638111 22.653356 22.656364 22.683685 22.698547 22.794901 31.526967 41.529666 29.118083 22.048476 15.959249 15.959799 15.959094 15.954797 15.958354 15.955896 15.956134 15.956066 15.954536 15.957826 15.954691 15.956012 2.504155 1.741447 1.507127 1.442823 1.569347 1.535508 1.595153 1.442274 1.600281 1.438716 1.445587 1.312238 1.504907 1.211712 1.394665 1.080617 1.035708 1.093284 1.305153 1.303059 1.456317 1.097192 1.337125 1.192166 1.066849 1.145824 1.305251 1.436133 1.151902 1.098958 1.380480 1.382896 1.218285 1.359779 1.817735 2.042845 1.160065 1.315602 1.643781 1.394563 1.390697 1.522464 1.360792 1.071175 1.249871 1.388513 1.330722 1.264916 1.311254 1.195929 1.071870 1.202235 1.179655 1.381671 1.207440 1.255910 1.095218 1.225074 1.103061 1.227609 1.341480 1.478251 1.256569 1.398137 1.556482 1.457182 1.564321 1.108261 1.100365 1.234224 1.379729 1.390689 1.241936 1.392746 1.412992 1.404492 1.538924 1.276244 1.576165 1.487289 1.536766 1.527073 1.628588 1.732916 1.601748 2.089837 1.865961 1.734937 1.809320 1.420694 2.242165 1.904860 1.731361 1.952740 2.097468 2.266437 2.477830 1.983073 2.272098 2.031947 1.828973 1.892468 1.937737 1.871242 2.144866 2.372327 2.276782 2.659918 2.211687 2.068377 2.136066 2.561896 2.752782 2.326673 2.617159 2.676750 2.755288 3.045948 2.968746 2.972850 2.900835 2.958271 3.062473 2.943371 2.981519 2.844701 2.723677 2.728393 2.958608 2.768702 2.998421 2.882746 2.687549 2.687640 2.596048 2.635040 2.811251 2.561880 2.655070 2.587498 2.611521 2.694698 2.842545 2.775503 2.754595 2.911652 2.856432 2.966246 3.686716 4.872922 57.408897 57.411286 57.415383 57.406384 57.406157 57.398555 57.399450 57.375634 57.386321 57.384203 57.396602 57.381859 80.072178 105.847359 5.946439177647D+02 PT2220.900S 2017-05-14T11:01:44.000+02:00 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.434703 -0.259711 -0.088745 -0.311004 -0.323823 -0.772473 0.532154 -0.401617 -0.427934 -0.366575 -0.684792 -0.253239 -0.252627 -0.247440 0.192615 0.205520 0.224379 0.221783 0.170864 0.237036 0.255814 0.227014 0.224736 0.184204 0.228108 0.262041 0.335460 0.211047 0.222762 0.207380 0.226207 0.227302 0.228256 0.00000 -9.90237 -9.89658 -9.89349 -9.89319 -9.89251 -9.88843 -9.88706 -9.88692 -9.87625 -0.93257 -0.82810 -0.76288 -0.71417 -0.68608 -0.65992 -0.65863 -0.61440 -0.59284 -0.53967 -0.53037 -0.52768 -0.50292 -0.45411 -0.44876 -0.43558 -0.41713 -0.41032 -0.40349 -0.38724 -0.37478 -0.36178 -0.36091 -0.35638 -0.34256 -0.32914 -0.32175 -0.31610 -0.31185 -0.30321 -0.29702 -0.29371 -0.28944 -0.28356 -0.26943 -0.22664 -0.21136 -0.20481 -0.17423 -0.02621 -0.02225 0.03971 0.05851 0.08433 0.09425 0.10098 0.10481 0.11243 0.11949 0.12594 0.13404 0.14248 0.14456 0.14930 0.15267 0.15803 0.16955 0.17076 0.17570 0.18000 0.18916 0.19529 0.19863 0.20612 0.20996 0.21579 0.21905 0.22827 0.23824 0.24428 0.25213 0.26111 0.27643 0.28156 0.28505 0.29362 0.30224 0.31170 0.31562 0.32881 0.33711 0.34158 0.35056 0.36208 0.36678 0.37134 0.37538 0.38029 0.40008 0.40946 0.41406 0.41965 0.42261 0.42982 0.44348 0.45993 0.46371 0.47702 0.48487 0.49069 0.50572 0.53649 0.55094 0.55899 0.57882 0.60229 0.62918 0.64491 0.66099 0.66972 0.67796 0.73091 0.74360 0.75821 0.78565 0.81154 0.84798 0.85368 0.89905 0.92250 0.92533 0.93740 0.94986 0.95971 0.96655 1.00208 1.02056 1.03314 1.04929 1.05307 1.05984 1.07388 1.08200 1.09109 1.11706 1.12670 1.13855 1.16002 1.17698 1.20587 1.20703 1.24490 1.28535 1.31761 1.34350 1.35588 1.40437 1.51067 1.57953 1.75120 22.33253 22.49763 22.54214 22.57181 22.58399 22.61236 22.63811 22.65336 22.65636 22.68369 22.69855 22.79490 31.52697 41.52967 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 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0.81417 0.75471 0.53398 0.90008 0.92253 0.77974 0.09189 0.04768 0.22559 0.51351 0.32049 0.51491 0.29560 0.50774 0.25830 0.51707 0.26558 0.51238 0.31840 0.50735 0.25347 0.50725 0.24592 0.51308 0.27384 0.51214 0.26861 0.51375 0.30308 0.51248 0.22179 0.51214 0.20423 0.48897 0.17374 0.51033 0.27807 0.51097 0.26860 0.51062 0.28124 0.51675 0.26282 0.51661 0.26261 0.51648 0.26078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.462728 -0.314884 -0.064134 -0.229089 -0.319730 -0.722396 0.406728 -0.386297 -0.388707 -0.402514 -0.679200 -0.238766 -0.221780 -0.244785 0.165996 0.189484 0.233952 0.217356 0.169220 0.239184 0.246834 0.213083 0.219248 0.183171 0.265731 0.283631 0.337289 0.211597 0.220420 0.208144 0.220431 0.220772 0.222740 0.00000 -1.20846406e+00 -2.51999969e-01 -2.61064702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0716 -0.6405 -0.6636 3.2071 -82.6147 -80.4716 -86.2500 4.4149 4.8189 1.5811 0.4974 2.6405 -3.1379 4.4149 4.8189 1.5811 41.5824 -1.6040 -16.5915 7.9378 11.4580 10.8259 0.2310 -3.0409 -8.2225 -1.2900 -3948.7671 -922.8835 -356.3362 61.6535 14.0584 101.1653 22.8887 -78.6581 1.3437 -835.0332 -748.9972 -235.8234 1.8606 -5.6015 12.2321 0 -597.8237745 7.33E-9 1.843E-5 0.3698177,1.9631659,-2.3329836,3.2823361,3.5826997,1.1755217 C01 [X(C12H19N1O1)] -1.2084641 -0.252 -0.2610647 @ -0.000030604 -0.000025780 0.000024007 -0.000011743 -0.000078774 0.000014607 -0.000057641 0.000044832 0.000005932 0.000045197 0.000001498 -0.000022779 0.000042484 0.000003144 -0.000012064 0.000014240 0.000016832 -0.000036640 -0.000031020 0.000051659 0.000000824 -0.000000938 -0.000011718 0.000008975 -0.000015004 -0.000031568 -0.000005261 0.000019523 -0.000020219 -0.000014213 0.000005793 -0.000003064 0.000000977 0.000035824 0.000010200 0.000006847 0.000001787 -0.000026823 -0.000000573 -0.000016160 0.000026698 -0.000014189 0.000016862 -0.000003948 0.000000697 -0.000014560 -0.000009564 0.000006374 -0.000007441 0.000018652 0.000019963 -0.000009047 0.000009130 0.000001279 -0.000007628 0.000006948 0.000009320 0.000006006 -0.000006337 0.000000700 0.000003640 -0.000003330 0.000016114 -0.000001634 -0.000003109 0.000009046 -0.000002455 0.000007842 -0.000000053 -0.000001985 0.000004084 -0.000003285 -0.000002790 -0.000000679 -0.000004952 0.000002588 0.000005903 0.000008004 0.000018305 0.000004711 -0.000021081 -0.000002618 0.000001778 0.000007658 -0.000002060 0.000002303 0.000004386 -0.000003965 -0.000000899 0.000008595 -0.000002125 0.000003151 -0.000005950 0.000005413 0.000006545 -0.000007817 0.000003756 -0.000000095 -0.000005449 174.13449999999995 AuxInfo=1/0/N:11,6,8,14,12,13,9,10,5,3,7,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12s13;s3;s4;s2;s5;s5;s6;s6;s6;s8;s8;s9;s10;s1;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000046216 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,6,8,14,12,13,9,10,5,3,7,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12s13;s3;s4;s2;s5;s5;s6;s6;s6;s8;s8;s9;s10;s1;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9410.inp" -scrdir="/scratch/" chk=000046216-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 000046216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000191 0.000048 0.030078 0.008864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.023413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.8077387568 178 412 178 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,6,8,14,12,13,9,10,5,3,7,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12s13;s3;s4;s2;s5;s5;s6;s6;s6;s8;s8;s9;s10;s1;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743305 0.000000 2.481202 1.483403 0.000000 1.472141 2.487040 1.568677 0.000000 4.956802 1.481871 2.517348 3.863334 0.000000 3.144240 2.509994 1.539109 2.578618 3.042957 0.000000 2.417372 3.233188 2.614291 1.526937 4.611674 3.007259 0.000000 6.192483 2.489000 3.856303 4.957851 1.541626 4.486734 5.563869 0.000000 3.754375 3.209605 3.218155 2.552848 4.490833 3.577722 1.419142 5.116870 0.000000 2.700976 4.561679 3.695109 2.559889 5.876044 3.715793 1.416258 6.919527 2.444457 0.000000 7.483961 3.868673 5.077069 6.345009 2.564249 5.470054 6.985934 1.543568 6.554236 8.297066 0.000000 4.867961 4.518357 4.538120 3.854101 5.675077 4.608475 2.457148 6.182443 1.412504 2.822893 7.550436 0.000000 4.112384 5.560920 4.888873 3.859606 6.824167 4.717973 2.455875 7.740386 2.822044 1.414018 9.104238 2.441861 0.000000 5.018053 5.550850 5.239517 4.371982 6.745910 5.103864 2.845097 7.428831 2.452701 2.453166 8.779990 1.414900 1.413338 0.000000 2.529146 2.153462 1.128430 2.162046 2.810932 2.162694 3.507787 4.185801 4.272004 4.446678 5.247715 5.613035 5.748341 6.245304 0.000000 2.117688 2.558626 2.174527 1.116824 3.976455 3.502016 2.163266 4.810679 2.826443 3.283244 6.267092 4.161635 4.484606 4.842794 2.567270 0.000000 3.861925 1.032684 2.081463 2.613958 2.075826 3.405503 3.493266 2.612783 3.447216 4.871874 4.076065 4.795383 5.902965 5.879043 2.490840 2.228125 0.000000 5.283672 2.114121 2.817083 4.242000 1.105693 2.741307 4.761627 2.170075 4.599853 5.899809 2.807192 5.628315 6.732891 6.622736 3.248692 4.597662 2.969879 0.000000 5.046992 2.170612 2.776328 4.205373 1.121171 3.348608 5.219281 2.183868 5.337328 6.418000 2.772420 6.596002 7.497923 7.582142 2.602458 4.302825 2.564864 1.787400 0.000000 2.759400 3.446777 2.172485 2.712914 4.091809 1.104469 3.067995 5.559224 3.963401 3.367632 6.538752 4.883420 4.415850 5.081633 2.540725 3.776923 4.222951 3.819546 4.263599 0.000000 3.743378 2.707385 2.183375 2.933196 3.269618 1.103096 2.818955 4.506404 3.028473 3.516012 5.522284 3.844707 4.240487 4.388040 3.088738 3.826151 3.649346 2.786387 3.875369 1.791846 0.000000 4.015654 2.879099 2.199967 3.535271 2.852405 1.104222 4.096300 4.336215 4.556772 4.806695 5.037804 5.564096 5.772079 6.109839 2.454852 4.351114 3.823310 2.340206 2.944275 1.786582 1.795493 0.000000 6.416904 2.709745 4.139017 5.056284 2.165078 4.657637 5.361897 1.106673 4.653438 6.706694 2.189250 5.543819 7.351689 6.856688 4.718214 4.926286 2.881340 2.495039 3.091905 5.742443 4.416414 4.658605 0.000000 6.198004 2.720975 4.095259 4.989175 2.178111 5.039437 5.728051 1.110619 5.328145 7.127854 2.180529 6.468097 8.015257 7.737336 4.295756 4.601656 2.403160 3.087151 2.552650 6.047642 5.165227 5.007790 1.778132 0.000000 4.153686 2.548145 3.045116 2.742942 3.747562 3.635294 2.174389 4.153280 1.094943 3.433563 5.616700 2.181516 3.916599 3.446262 4.082716 2.757564 2.688551 3.979934 4.671522 4.279839 3.137490 4.462734 3.641774 4.323736 0.000000 2.271086 5.014007 3.894762 2.746737 6.292624 3.896223 2.165342 7.467297 3.429314 1.092953 8.806474 3.915747 2.186333 3.447868 4.405829 3.524078 5.307539 6.342214 6.666792 3.281418 3.961923 4.930578 7.392963 7.641181 4.327590 0.000000 0.990400 3.825746 2.574298 2.017748 4.875196 3.386495 3.281253 6.134409 4.525595 3.687484 7.335403 5.733810 5.100105 5.977604 2.177613 2.408925 3.865543 5.298854 4.749082 3.060836 4.192618 4.049610 6.523631 6.067788 4.751033 3.212882 0.000000 7.753239 4.199726 5.279270 6.634362 2.829538 5.356012 7.144293 2.198167 6.690095 8.373407 1.106146 7.577832 9.098202 8.749003 5.532825 6.728168 4.639570 2.621023 3.122025 6.419135 5.304109 4.805899 2.555306 3.107964 5.833105 8.898958 7.666687 0.000000 8.360294 4.681976 5.997935 7.154625 3.526180 6.466208 7.726649 2.198983 7.155859 9.073441 1.104852 8.075033 9.814042 9.374139 6.208972 6.966183 4.742460 3.813838 3.794804 7.549206 6.438806 6.097345 2.535196 2.526181 6.149138 9.647140 8.233653 1.785542 0.000000 7.564025 4.201004 5.238277 6.575047 2.836958 5.687337 7.416127 2.200472 7.170256 8.707528 1.106296 8.273610 9.636442 9.450240 5.169385 6.484715 4.350703 3.191210 2.585067 6.688974 5.939673 5.143116 3.114443 2.544660 6.276282 9.098663 7.273112 1.786836 1.786618 0.000000 5.859482 4.949464 5.247179 4.726514 5.959897 5.326352 3.447203 6.219284 2.174745 3.919159 7.523391 1.096284 3.437249 2.180664 6.347891 4.911013 5.190580 5.888957 6.972181 5.741051 4.469397 6.184004 5.423973 6.523703 2.509159 5.011989 6.679729 7.528848 7.920798 8.352697 0.000000 4.717193 6.573503 5.781802 4.734264 7.817028 5.496666 3.445456 8.792347 3.918357 2.175822 10.133671 3.437466 1.096332 2.179171 6.560628 5.392252 6.930550 7.682080 8.441493 5.024505 5.069428 6.517140 8.422163 9.080198 5.012892 2.516911 5.691592 10.092136 10.869108 10.641513 4.346499 0.000000 6.078701 6.556191 6.302758 5.468165 7.692931 6.077656 3.941293 8.297968 3.446505 3.447313 9.608633 2.183542 2.182521 1.096199 7.322496 5.916141 6.892060 7.507621 8.571967 6.040004 5.286690 7.042000 7.640901 8.638144 4.353432 4.356748 7.047708 9.524561 10.152228 10.337597 2.515966 2.514825 0.000000 C12H19NO 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 0 174.13449999999995 AuxInfo=1/0/N:11,6,8,14,12,13,9,10,5,3,7,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s7;s7;s8;s9;s10;s12s13;s3;s4;s2;s5;s5;s6;s6;s6;s8;s8;s9;s10;s1;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1388825 0.3349933 0.2831242 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= 7503 NPrTT= 37479 LenC2= 6904 LenP2D= 22846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.87D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.519973890550 -597.608037657694 -0.088063767144 -597.813341696722 -0.205304039029 -597.819014428169 -0.005672731447 -597.823463662200 -0.004449234031 -597.823652528278 -0.000188866078 -597.823674672587 -0.000022144309 -597.823677113009 -0.000002440422 -597.823785554841 -0.000108441832 -597.823785850348 -0.000000295506 -597.823785829351 0.000000020996 -597.823785907963 -0.000000078612 -597.823785912025 -0.000000004062 -597.823785912264 -0.000000000239 -597.823785912293 -0.000000000029 -597.823785912303 -0.000000000011 -597.823785912 16 5.946438850813e+02 -3.162443120117e+03 1.084167710367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783572. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.18D+02 7.60D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 5.14D+01 1.83D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 2.05D-01 5.43D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 2.92D-05 5.57D-04. 47 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 5.34D-09 6.37D-06. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 6.10D-13 5.48D-08. 2 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 3.67D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 448 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.596 4.555 144.607 -12.950 0.466 96.745 264.327 3.292 269.406 -36.817 0.794 160.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735S 2017-05-14T11:09:15.000+02:00 -18.76252 -13.98432 -9.95634 -9.93543 -9.91866 -9.90237 -9.89658 -9.89350 -9.89319 -9.89251 -9.88843 -9.88706 -9.88692 -9.87624 -0.93257 -0.82809 -0.76289 -0.71417 -0.68608 -0.65991 -0.65863 -0.61440 -0.59284 -0.53967 -0.53037 -0.52768 -0.50292 -0.45411 -0.44875 -0.43558 -0.41712 -0.41032 -0.40349 -0.38724 -0.37478 -0.36178 -0.36091 -0.35639 -0.34256 -0.32913 -0.32175 -0.31610 -0.31185 -0.30321 -0.29702 -0.29371 -0.28944 -0.28356 -0.26943 -0.22664 -0.21137 -0.20481 -0.17422 -0.02621 -0.02226 0.03972 0.05852 0.08433 0.09426 0.10099 0.10481 0.11243 0.11949 0.12594 0.13404 0.14248 0.14456 0.14930 0.15267 0.15803 0.16956 0.17076 0.17570 0.18000 0.18916 0.19529 0.19863 0.20612 0.20996 0.21579 0.21906 0.22827 0.23824 0.24428 0.25213 0.26111 0.27643 0.28156 0.28505 0.29362 0.30225 0.31171 0.31562 0.32882 0.33712 0.34157 0.35056 0.36207 0.36677 0.37134 0.37538 0.38028 0.40008 0.40946 0.41407 0.41965 0.42262 0.42981 0.44348 0.45994 0.46371 0.47703 0.48488 0.49070 0.50573 0.53650 0.55095 0.55900 0.57883 0.60228 0.62917 0.64491 0.66099 0.66972 0.67794 0.73090 0.74359 0.75822 0.78565 0.81155 0.84797 0.85367 0.89905 0.92250 0.92533 0.93740 0.94986 0.95971 0.96655 1.00209 1.02056 1.03313 1.04930 1.05308 1.05984 1.07387 1.08199 1.09109 1.11706 1.12670 1.13854 1.16002 1.17697 1.20587 1.20702 1.24489 1.28536 1.31762 1.34350 1.35589 1.40438 1.51067 1.57954 1.75122 22.33253 22.49763 22.54214 22.57181 22.58399 22.61236 22.63812 22.65336 22.65637 22.68369 22.69855 22.79490 31.52698 41.52967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.462779 -0.314958 -0.064061 -0.228792 -0.319771 -0.722447 0.406493 -0.386234 -0.388612 -0.402520 -0.679252 -0.238776 -0.221815 -0.244759 0.165926 0.189435 0.233968 0.217386 0.169249 0.239187 0.246838 0.213098 0.219233 0.183162 0.265703 0.283656 0.337291 0.211606 0.220427 0.208155 0.220435 0.220791 0.222737 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 O N C C C C C C C C C C C C -0.125488 -0.080990 0.101865 -0.039357 0.066865 -0.023324 0.406493 0.016161 -0.122909 -0.118863 -0.039064 -0.018341 -0.001024 -0.022022 0.00000 1.20484567e+00 3.15725741e-01 -2.01013561e-01 1.71596348e+02 4.55488335e+00 1.44607445e+02 -1.29502614e+01 4.65919117e-01 9.67452423e+01 -7.4154 0.0003 0.0004 0.0007 6.7526 8.3251 24.9835 41.9682 68.2569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4617 41.8640 68.1672 92.5739 97.6092 114.3767 156.4237 198.4681 222.1425 234.0966 244.9069 257.9473 282.0309 305.0735 317.5354 402.8676 412.5993 424.7811 459.8208 537.6928 560.2445 617.2890 649.2052 704.9758 707.5720 746.7500 760.4989 806.9705 854.1879 860.1645 888.0286 904.7202 925.8364 941.5159 980.8011 991.8782 995.4923 998.3743 1028.6144 1039.7958 1056.5577 1077.9049 1086.5664 1093.5506 1131.1262 1148.2368 1160.7655 1170.4327 1176.0102 1189.8680 1218.1911 1231.1294 1274.1863 1282.7022 1290.6601 1313.7469 1323.3553 1338.8425 1368.7939 1381.8630 1385.1656 1392.0581 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