Gaussian 09 GINC-KIMIK2124 CBGUSER 000083169 EM64L-G09RevD.01 12-Jun-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 284.1821999999998 0 1 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31437.inp" -scrdir="/scratch/" chk=000083169.chk nprocshared=8 mem=31GB #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 000083169 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 21 21 22 11 19 18 42 18 19 9 19 27 12 13 28 8 9 23 24 10 13 18 25 12 14 15 16 17 20 26 21 29 30 31 32 33 34 35 36 37 38 22 39 22 40 41 1.432 1.3666 1.3546 0.981 1.2267 1.2266 1.4415 1.3809 1.0159 1.3766 1.3691 1.0107 1.4769 1.5455 1.0977 1.0983 1.423 1.3759 1.5218 1.0968 1.3965 1.409 1.5281 1.5272 1.528 1.3994 1.0812 1.3997 1.0858 1.0961 1.0966 1.0929 1.0961 1.0961 1.0947 1.0927 1.0965 1.0962 1.3978 1.0848 1.3935 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 18 9 9 19 12 12 13 8 8 8 9 9 23 7 7 10 5 5 5 7 7 18 8 8 12 1 1 1 15 15 16 6 6 10 6 6 8 10 10 21 11 11 11 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 2 2 3 1 1 4 12 12 22 14 14 22 20 20 21 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 42 19 27 27 13 28 28 9 23 24 23 24 24 10 13 13 7 18 25 18 25 25 12 14 14 15 16 17 16 17 17 10 20 20 8 26 26 21 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 9 9 4 5 5 22 39 39 22 40 40 21 41 41 115.849 111.949 123.8301 118.4965 117.6691 110.1789 124.8713 124.9498 114.1351 109.5964 109.0344 109.1547 108.8562 105.7229 126.5678 125.7189 107.7133 111.0702 110.9756 107.7084 110.9011 109.2364 106.7881 107.0649 134.161 118.7741 108.5558 107.5387 108.564 110.5965 110.8882 110.5911 107.1165 130.2235 122.66 107.9264 120.4067 131.6668 119.2004 121.1299 119.6678 110.9988 110.3751 114.6022 107.7969 107.1864 105.523 110.7266 110.7443 111.8907 106.3919 108.4411 108.4514 114.7037 110.3839 110.9045 105.6498 107.0659 107.7755 122.1975 114.8439 122.9576 124.5855 109.7907 125.6238 117.5502 121.4611 120.9887 120.7736 119.5021 119.7243 121.0418 119.4025 119.5557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 11 11 42 42 19 19 19 27 27 27 9 9 27 27 13 13 28 28 12 12 28 28 9 9 23 23 24 24 8 8 8 23 23 23 24 24 24 7 7 13 13 7 7 10 10 5 5 7 7 25 25 8 8 14 14 8 8 12 12 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 6 6 10 10 10 10 29 29 12 12 39 39 14 14 40 40 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 21 21 21 21 11 11 11 19 19 18 18 9 9 9 9 9 9 19 19 19 19 12 12 12 12 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 16 17 4 5 3 9 7 18 25 7 18 25 1 4 1 4 10 20 10 20 8 26 8 26 10 13 10 13 10 13 5 18 25 5 18 25 5 18 25 12 14 12 14 6 26 6 26 2 3 2 3 2 3 6 20 6 20 21 29 21 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 59.9982 179.6848 -60.6305 0.0036 -179.9896 0.2629 179.9142 90.3188 -145.822 -29.2621 -88.9035 34.9557 151.5155 -179.988 0.0188 -0.7597 179.2471 -0.0056 -179.9983 179.9904 -0.0024 0.0053 179.9361 -179.9907 -0.0599 -89.9733 89.9894 32.79 -147.2474 148.0741 -31.9632 62.4728 -61.4288 -178.8624 -60.5307 175.5676 58.134 -175.4767 60.6216 -56.812 179.9676 -0.0196 -0.0006 -179.9877 -179.9714 0.1085 -0.0028 -179.923 -4.4088 175.2395 119.5469 -60.8048 -121.5333 58.1151 0.0037 179.9971 179.9932 -0.0134 -179.9984 -0.5017 0.0156 179.5122 44.4293 163.888 -77.1619 -73.3282 46.1305 165.0806 163.6089 -76.9324 42.0177 58.818 -58.955 179.9188 177.197 59.424 -61.7022 -59.5679 -177.3409 61.5329 75.5276 -165.2827 -45.9057 -43.647 75.5426 -165.0803 -166.713 -47.5234 71.8537 179.9974 0.0 0.0057 -179.9917 -0.0108 179.912 -179.5149 0.4079 -0.0003 -179.9842 179.9971 0.0132 0.0031 179.9869 -179.9195 0.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13154 LenP2D= 41520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.79D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00255 0.00314 0.00354 0.00404 0.00432 0.00731 0.01454 0.01639 0.01718 0.01944 0.01949 0.02015 0.02037 0.02046 0.02053 0.02092 0.02107 0.02127 0.02136 0.02151 0.02264 0.02296 0.02846 0.03632 0.03894 0.04117 0.04179 0.04734 0.05309 0.05532 0.05583 0.05611 0.05696 0.05720 0.05745 0.05783 0.06342 0.06422 0.07486 0.08227 0.09590 0.13022 0.14843 0.15438 0.15863 0.15974 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16024 0.16062 0.16080 0.16395 0.16691 0.17902 0.18648 0.19283 0.21457 0.21951 0.22037 0.22499 0.23058 0.23460 0.24202 0.24565 0.24836 0.25023 0.25355 0.27167 0.27331 0.28936 0.29791 0.29981 0.31040 0.33496 0.33897 0.33963 0.34023 0.34085 0.34107 0.34117 0.34130 0.34149 0.34305 0.34552 0.34663 0.34871 0.35141 0.35182 0.35204 0.35404 0.35506 0.36008 0.38671 0.39396 0.39875 0.41451 0.42589 0.44248 0.45057 0.45339 0.45744 0.45884 0.46327 0.47223 0.48840 0.49144 0.50316 0.51108 0.52723 0.54772 0.90012 0.92259 RFO step: Lambda=-3.32063805D-08. 1 2 0.00152619 0.00000055 0.00000030 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 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.87642 2.64472 2.64691 1.88001 2.36044 2.38987 2.76073 2.60293 1.92876 2.64604 2.64961 1.92244 2.84720 2.97884 2.08800 2.08805 2.75162 2.63974 2.87776 2.09352 2.72357 2.68565 2.91391 2.90755 2.91466 2.66972 2.05779 2.66008 2.06948 2.08732 2.08914 2.08102 2.08565 2.08550 2.08758 2.08142 2.08889 2.08848 2.66329 2.07106 2.69704 2.07086 2.07071 2.09894 1.91100 2.10039 2.09200 2.09068 1.90651 2.18914 2.18723 2.00160 1.94341 1.92633 1.84925 1.86117 1.87548 2.22977 2.19452 1.85889 1.98691 1.95515 1.88822 1.89850 1.85126 1.87790 1.87484 2.33621 2.07204 1.91080 1.77646 1.90841 1.94766 1.96510 1.94574 1.86909 2.27503 2.13903 1.91544 2.11734 2.25036 2.07721 2.10521 2.10075 1.92578 1.91092 1.93577 1.88794 1.90268 1.89992 1.92955 1.92948 1.91855 1.89190 1.89722 1.89637 1.93698 1.91098 1.92457 1.89748 1.90620 1.88672 2.13315 1.97018 2.17917 2.21044 1.90346 2.16929 2.04866 2.12424 2.11029 2.11560 2.08920 2.07839 2.11381 2.08516 2.08421 1.08173 -3.13847 -1.07870 -0.01872 3.12152 0.00831 -3.09560 1.38709 -2.73293 -0.66589 -1.73823 0.42494 2.49197 -3.13811 0.00216 -0.01278 3.12749 0.00285 -3.13046 3.11893 -0.01438 -0.00450 3.12817 -3.12062 0.01206 -1.48077 1.66173 0.61877 -2.52192 2.70018 -0.44050 1.14054 -1.05295 -3.06845 -1.01036 3.07935 1.06384 -3.00478 1.08492 -0.93058 3.13995 -0.01710 -0.00241 3.12372 -3.13813 0.01325 0.00421 -3.12759 -0.11547 3.06498 2.09636 -1.00638 -2.18862 0.99183 -0.00025 3.13385 -3.12913 0.00497 -3.12663 0.01069 -0.00186 3.13546 0.95085 3.02684 -1.15936 -1.00216 1.07383 -3.11236 3.07759 -1.12961 0.96738 1.04312 -1.05193 3.13773 3.07951 0.98446 -1.10907 -0.98967 -3.08472 1.10495 1.16091 -3.02751 -0.95372 -0.96718 1.12759 -3.08181 3.11153 -1.07689 0.99690 3.12912 -0.00982 -0.00308 3.14118 -0.00290 3.13870 -3.14023 0.00137 -0.00182 -3.14095 3.13713 -0.00200 0.00488 -3.13917 -3.13672 0.00241 0.00006 -0.00006 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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-0.00042 -0.00053 -0.00042 0.00002 0.00001 0.00006 0.00005 -0.00008 0.00007 -0.00012 0.00003 0.00004 0.00003 0.00010 0.00010 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00012 0.00021 0.00014 0.00016 0.00024 0.00017 0.00008 0.00017 0.00010 0.00007 0.00005 0.00007 0.00002 0.00000 0.00002 0.00007 0.00005 0.00007 -0.00025 -0.00031 -0.00025 -0.00018 -0.00024 -0.00018 -0.00027 -0.00033 -0.00028 -0.00006 0.00000 0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 -0.00002 0.00000 0.00001 0.00002 0.00018 -0.00010 0.00004 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00006 -0.00001 0.00002 0.00001 0.00000 0.00008 0.00001 -0.00001 -0.00001 -0.00003 -0.00008 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00009 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00009 -0.00004 0.00005 -0.00002 -0.00013 0.00013 0.00001 0.00000 0.00003 0.00006 0.00003 -0.00004 -0.00009 0.00001 -0.00004 0.00003 -0.00007 -0.00005 0.00000 0.00009 -0.00003 0.00005 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00007 0.00006 -0.00006 0.00001 0.00001 -0.00011 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00005 -0.00009 0.00002 0.00004 -0.00005 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00038 0.00043 0.00046 -0.00034 -0.00045 0.00001 -0.00001 -0.00056 -0.00050 -0.00055 -0.00060 -0.00054 -0.00059 -0.00020 -0.00030 -0.00016 -0.00026 -0.00026 -0.00020 -0.00006 -0.00001 0.00046 0.00008 0.00027 -0.00011 -0.00045 -0.00066 -0.00056 -0.00077 -0.00056 -0.00077 -0.00054 -0.00060 -0.00049 -0.00042 -0.00048 -0.00038 -0.00040 -0.00046 -0.00035 0.00012 0.00003 0.00030 0.00021 -0.00029 0.00013 -0.00047 -0.00005 0.00029 0.00028 0.00033 0.00032 0.00026 0.00024 -0.00003 -0.00008 0.00005 0.00000 0.00010 0.00004 0.00000 -0.00007 0.00029 0.00039 0.00026 0.00034 0.00044 0.00031 0.00022 0.00032 0.00019 0.00001 -0.00001 -0.00001 -0.00006 -0.00008 -0.00007 0.00001 -0.00001 0.00000 -0.00041 -0.00054 -0.00045 -0.00030 -0.00043 -0.00035 -0.00045 -0.00058 -0.00049 -0.00006 0.00000 0.00000 0.00006 0.00000 -0.00005 0.00007 0.00002 0.00000 0.00002 -0.00006 -0.00004 0.00000 -0.00002 0.00005 0.00003 2.87660 2.64462 2.64695 1.88001 2.36044 2.38987 2.76074 2.60298 1.92875 2.64607 2.64964 1.92244 2.84720 2.97878 2.08800 2.08807 2.75163 2.63973 2.87784 2.09353 2.72356 2.68564 2.91388 2.90747 2.91461 2.66973 2.05780 2.66009 2.06950 2.08730 2.08917 2.08105 2.08566 2.08550 2.08760 2.08145 2.08890 2.08847 2.66330 2.07106 2.69705 2.07087 2.07071 2.09903 1.91101 2.10040 2.09200 2.09067 1.90651 2.18915 2.18722 2.00158 1.94336 1.92642 1.84921 1.86122 1.87546 2.22964 2.19464 1.85890 1.98690 1.95519 1.88828 1.89852 1.85122 1.87781 1.87486 2.33616 2.07207 1.91074 1.77641 1.90841 1.94775 1.96507 1.94580 1.86907 2.27506 2.13902 1.91543 2.11732 2.25039 2.07720 2.10520 2.10078 1.92585 1.91098 1.93572 1.88795 1.90269 1.89981 1.92954 1.92950 1.91857 1.89192 1.89721 1.89635 1.93695 1.91099 1.92462 1.89739 1.90623 1.88676 2.13311 1.97021 2.17920 2.21048 1.90344 2.16927 2.04866 2.12424 2.11029 2.11560 2.08919 2.07840 2.11381 2.08516 2.08421 1.08211 -3.13804 -1.07824 -0.01906 3.12107 0.00832 -3.09561 1.38653 -2.73342 -0.66644 -1.73883 0.42440 2.49138 -3.13831 0.00186 -0.01294 3.12723 0.00259 -3.13066 3.11887 -0.01439 -0.00404 3.12826 -3.12035 0.01195 -1.48122 1.66107 0.61821 -2.52269 2.69962 -0.44128 1.14000 -1.05354 -3.06894 -1.01078 3.07886 1.06347 -3.00518 1.08446 -0.93094 3.14008 -0.01707 -0.00210 3.12393 -3.13842 0.01338 0.00374 -3.12764 -0.11518 3.06525 2.09670 -1.00606 -2.18836 0.99207 -0.00028 3.13377 -3.12908 0.00497 -3.12653 0.01073 -0.00186 3.13539 0.95114 3.02723 -1.15909 -1.00181 1.07428 -3.11205 3.07781 -1.12929 0.96757 1.04312 -1.05194 3.13773 3.07944 0.98438 -1.10914 -0.98966 -3.08472 1.10495 1.16050 -3.02805 -0.95417 -0.96748 1.12715 -3.08216 3.11108 -1.07747 0.99641 3.12906 -0.00981 -0.00308 3.14124 -0.00290 3.13865 -3.14016 0.00139 -0.00182 -3.14094 3.13707 -0.00204 0.00488 -3.13919 -3.13667 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.004834 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.161134e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 21 21 22 11 19 18 42 18 19 9 19 27 12 13 28 8 9 23 24 10 13 18 25 12 14 15 16 17 20 26 21 29 30 31 32 33 34 35 36 37 38 22 39 22 40 41 1.5221 1.3995 1.4007 0.9949 1.2491 1.2647 1.4609 1.3774 1.0207 1.4002 1.4021 1.0173 1.5067 1.5763 1.1049 1.1049 1.4561 1.3969 1.5228 1.1078 1.4412 1.4212 1.542 1.5386 1.5424 1.4128 1.0889 1.4077 1.0951 1.1046 1.1055 1.1012 1.1037 1.1036 1.1047 1.1014 1.1054 1.1052 1.4094 1.096 1.4272 1.0959 1.0958 -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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 18 9 9 19 12 12 13 8 8 8 9 9 23 7 7 10 5 5 5 7 7 18 8 8 12 1 1 1 15 15 16 6 6 10 6 6 8 10 10 21 11 11 11 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 2 2 3 1 1 4 12 12 22 14 14 22 20 20 21 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 42 19 27 27 13 28 28 9 23 24 23 24 24 10 13 13 7 18 25 18 25 25 12 14 14 15 16 17 16 17 17 10 20 20 8 26 26 21 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 9 9 4 5 5 22 39 39 22 40 40 21 41 41 120.2605 109.4923 120.3436 119.8626 119.7873 109.2347 125.4286 125.3191 114.6833 111.3493 110.3704 105.9545 106.6371 107.4571 127.7566 125.7367 106.5067 113.8413 112.0221 108.1872 108.7758 106.0691 107.5955 107.4205 133.8547 118.7194 109.481 101.7836 109.3437 111.5928 112.5919 111.4828 107.0909 130.3497 122.5577 109.7466 121.3148 128.9362 119.0155 120.6197 120.3644 110.3391 109.4879 110.9116 108.1709 109.0155 108.8573 110.5551 110.5513 109.9251 108.3979 108.7026 108.6542 110.9809 109.4913 110.2695 108.7178 109.2174 108.1009 122.2207 112.8832 124.8574 126.649 109.0599 124.291 117.3794 121.7098 120.9106 121.2148 119.7023 119.0828 121.1123 119.4711 119.4164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 11 11 42 42 19 19 19 27 27 27 9 9 27 27 13 13 28 28 12 12 28 28 9 9 23 23 24 24 8 8 8 23 23 23 24 24 24 7 7 13 13 7 7 10 10 5 5 7 7 25 25 8 8 14 14 8 8 12 12 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 6 6 10 10 10 10 29 29 12 12 39 39 14 14 40 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 21 21 21 11 11 11 19 19 18 18 9 9 9 9 9 9 19 19 19 19 12 12 12 12 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 16 17 4 5 3 9 7 18 25 7 18 25 1 4 1 4 10 20 10 20 8 26 8 26 10 13 10 13 10 13 5 18 25 5 18 25 5 18 25 12 14 12 14 6 26 6 26 2 3 2 3 2 3 6 20 6 20 21 29 21 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 61.9785 -179.8213 -61.805 -1.0724 178.8498 0.476 -177.3647 79.4744 -156.5851 -38.1529 -99.5932 24.3473 142.7796 -179.8004 0.1239 -0.7322 179.1922 0.1631 -179.362 178.7013 -0.8237 -0.2579 179.2312 -178.7982 0.6909 -84.842 95.21 35.4527 -144.4953 154.709 -25.239 65.3479 -60.3293 -175.8092 -57.8892 176.4336 60.9537 -172.1613 62.1615 -53.3183 179.9062 -0.9798 -0.1378 178.9762 -179.8017 0.7593 0.2411 -179.1978 -6.616 175.6102 120.1127 -57.6611 -125.3985 56.8277 -0.0144 179.5562 -179.2859 0.2847 -179.1425 0.6126 -0.1065 179.6487 54.4797 173.4253 -66.4262 -57.4194 61.5262 -178.3252 176.3327 -64.7218 55.4268 59.7662 -60.2712 179.7788 176.4426 56.4052 -63.5448 -56.7038 -176.7412 63.3088 66.5154 -173.4633 -54.6439 -55.4153 64.606 -176.5746 178.2776 -61.7012 57.1182 179.2852 -0.5624 -0.1762 179.9762 -0.1661 179.8343 -179.9218 0.0786 -0.1044 -179.9634 179.7445 -0.1145 0.2797 -179.8613 -179.7207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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2.547784 0.000000 2.500216 6.813638 7.826611 3.091981 4.285445 7.841872 5.630963 6.090387 5.380691 5.581709 1.542372 6.843113 7.455801 4.432625 2.565914 2.546449 0.000000 4.692295 1.400683 1.249090 4.271480 2.474215 4.512589 2.519754 3.043927 1.522844 4.108179 6.138237 4.878386 3.412341 4.908076 6.532044 6.969874 6.720656 0.000000 1.399527 3.948827 4.841109 1.264662 1.377410 6.059330 3.266764 4.040750 2.462658 4.161777 2.534283 5.503337 5.320199 3.751507 3.072452 3.719016 3.068392 3.731856 0.000000 6.452510 5.990121 6.770941 7.045859 5.674528 2.553049 5.102629 3.689539 5.879871 2.502910 7.458244 1.412756 3.670566 2.884972 8.817920 7.676583 7.169914 6.137459 6.332105 0.000000 4.731174 6.051094 7.061417 5.490575 4.715027 4.175395 4.753317 3.859015 5.351824 2.437615 5.401185 2.796708 4.651804 1.407655 6.842375 5.636210 4.887575 6.138228 4.854234 2.470205 0.000000 5.932229 6.471969 7.470888 6.743513 5.656989 3.765842 5.465833 4.262479 6.146785 2.836736 6.712195 2.411113 4.644082 2.469976 8.162727 6.813549 6.292243 6.663024 6.035870 1.409353 1.427214 0.000000 4.169862 4.389389 4.027719 2.777901 2.740194 4.411649 1.104924 2.168651 2.159443 2.880459 5.146145 4.199137 3.415996 3.164668 5.751592 6.354622 4.895428 3.447139 2.971283 5.352928 4.552048 5.473031 0.000000 5.427565 3.980308 2.761701 4.067782 3.446100 4.083891 1.104946 2.156377 2.168663 3.506995 6.597623 4.450665 2.750014 4.361230 7.062606 7.750494 6.568156 2.729823 4.159389 5.815302 5.720600 6.329423 1.781648 0.000000 3.930918 3.182876 2.755829 2.554590 2.090914 5.622139 2.163078 3.496494 1.107844 4.480036 5.081937 5.678059 4.424685 4.852813 5.196852 6.274441 5.492540 2.136905 2.610722 6.906498 6.220057 7.116255 2.438310 2.396807 0.000000 6.877667 4.078199 3.146059 6.300505 4.818258 2.176878 2.985027 2.246997 3.830699 3.355011 8.243587 3.312816 1.088936 4.743701 9.008313 9.051495 8.290239 3.405433 5.936133 4.654672 5.739334 5.704415 3.926090 2.755703 4.572534 0.000000 2.381950 2.235832 3.883252 3.235958 1.020657 4.883244 3.174966 3.368204 2.158916 3.486972 3.903801 4.486492 4.308377 3.536775 4.669342 4.470109 4.637530 2.636640 2.082261 5.335098 4.534543 5.333394 3.525344 4.097875 2.955286 4.914469 0.000000 7.600118 5.320934 5.324835 7.645972 5.986017 1.017313 4.673871 3.265305 5.531854 3.270067 8.899387 2.155702 2.156414 4.549238 9.989053 9.381837 8.827873 5.220952 7.041734 2.915217 4.932525 4.278512 5.381561 4.888494 6.503317 2.558202 5.753401 0.000000 3.203724 5.065094 5.814154 3.363528 3.062203 4.477471 3.196305 2.989756 3.682218 2.191917 3.955375 3.464837 4.262126 1.095124 5.179986 4.723441 3.451422 4.841407 2.933640 3.980015 2.176992 3.461818 2.715148 4.229215 4.343550 5.226300 3.299036 5.456133 0.000000 2.706829 6.220795 7.438137 3.552554 4.329114 9.221842 6.529691 7.333955 5.441788 7.309088 2.186717 8.562314 8.560453 6.622745 1.104564 2.781055 3.519458 6.366372 3.323748 9.157097 7.352126 8.591759 6.186529 7.301944 5.230166 9.133212 4.565897 10.169498 5.750564 0.000000 3.459117 7.623545 8.706197 4.019111 5.380999 9.965177 7.262663 8.044916 6.478355 7.845658 2.176526 9.144415 9.375491 6.915532 1.105525 2.801206 2.848349 7.634339 4.116744 9.608454 7.494048 8.840651 6.672476 8.060464 6.248916 10.042528 5.722167 10.949739 5.939480 1.789935 0.000000 2.811272 6.444281 7.192195 2.439341 4.135450 8.857134 5.783572 6.767186 4.991798 6.829922 2.191473 8.209515 8.088915 6.122365 1.101226 3.507604 2.795007 6.215221 2.851664 8.898125 6.992813 8.337676 5.202304 6.470970 4.605009 8.650374 4.720041 9.854651 5.103275 1.795942 1.794954 0.000000 2.596443 6.476825 8.193945 4.740447 4.619185 7.888338 6.610708 6.652956 6.047345 5.889576 2.185838 6.809007 7.805162 4.792338 3.507022 1.103681 2.775664 6.952880 3.936021 6.840583 4.806221 5.904575 6.273241 7.680270 6.484812 8.703415 4.349039 8.753741 4.269757 3.781231 3.821514 4.351304 0.000000 2.600876 6.275796 8.054459 4.737984 4.636005 8.718911 6.999890 7.298978 6.065127 6.836785 2.185728 7.834436 8.433224 5.965068 2.775138 1.103599 3.506218 6.831151 3.941518 8.076716 6.255353 7.332799 6.764467 7.984465 6.316367 9.192411 4.377568 9.589444 5.354348 2.550842 3.127300 3.785418 1.790221 0.000000 3.368781 7.659708 9.238803 5.112245 5.625173 9.463272 7.678753 7.988632 7.009471 7.369746 2.178570 8.421119 9.232411 6.244204 2.823219 1.104699 2.819480 8.023614 4.632463 8.528259 6.362397 7.559523 7.204001 8.679427 7.194348 10.074990 5.557813 10.372580 5.520728 3.167368 2.624930 3.831360 1.794542 1.793932 0.000000 2.810924 6.732048 7.423590 2.453800 4.116447 7.664583 5.091626 5.739125 4.969203 5.422790 2.192860 6.776049 7.133882 4.405951 2.796204 3.507425 1.101439 6.414653 2.848529 7.264122 5.090646 6.512628 4.234450 5.926598 4.938058 7.898499 4.689604 8.672855 3.330046 3.798421 3.183437 2.573148 3.785838 4.352133 3.829134 0.000000 3.457796 7.877866 8.905358 4.026519 5.364607 8.873080 6.698954 7.161630 6.458890 6.599426 2.176819 7.822725 8.527171 5.381435 2.847479 2.800918 1.105391 7.803432 4.113079 8.047296 5.672084 7.062092 5.913876 7.609676 6.507393 9.372770 5.695103 9.850650 4.434431 3.858280 2.684650 3.181206 3.131106 3.819953 2.621846 1.793454 0.000000 2.704891 6.716823 7.814894 3.571533 4.299113 7.192598 5.471395 5.662281 5.408439 4.926742 2.186640 6.081843 6.979643 3.647030 3.519465 2.776089 1.105177 6.693892 3.320068 6.259732 3.895356 5.288770 4.780538 6.476119 5.723212 7.899419 4.512321 8.148703 2.789723 4.351618 3.858116 3.798426 2.546986 3.778469 3.158160 1.798869 1.789530 0.000000 7.473484 6.659366 7.405055 8.111460 6.640581 2.898538 6.001168 4.528859 6.781673 3.500296 8.496697 2.196507 4.219640 3.980919 9.866634 8.634789 8.235533 6.873167 7.373113 1.095956 3.466732 2.185019 6.334020 6.621267 7.828084 5.074909 6.238165 2.873264 5.075939 10.169692 10.657776 9.969439 7.758653 8.992315 9.481382 8.354320 9.094018 7.305060 0.000000 4.697110 6.778162 7.895896 5.629836 5.173594 5.270236 5.498570 4.793175 5.987980 3.433091 5.066658 3.892332 5.694182 2.170497 6.557809 5.167318 4.402343 6.900312 5.044137 3.451111 1.095851 2.181348 5.138414 6.501701 6.765909 6.776440 5.018632 6.023653 2.504234 7.149458 7.071368 6.802087 4.289193 5.907603 5.747520 4.752457 5.028943 3.324090 4.357363 0.000000 6.668385 7.424937 8.527418 7.649232 6.621488 4.697522 6.554286 5.356600 7.199151 3.932286 7.311810 3.409956 5.681255 3.452698 8.813168 7.235589 6.846375 7.702949 6.924627 2.169461 2.184921 1.095770 6.523068 7.422162 8.165000 6.722537 6.241839 5.071727 4.353407 9.256957 9.407428 9.074333 6.244112 7.779140 7.887201 7.174212 7.502211 5.784260 2.511487 2.498073 0.000000 5.474637 0.994860 2.401600 5.780262 3.614771 4.929082 4.266696 4.257914 3.298709 4.993142 6.974745 5.361427 4.236331 5.812502 7.446233 7.437735 7.795843 1.970182 4.937714 6.412254 6.775475 7.037404 5.215914 4.555255 3.967322 4.199423 3.188134 5.398187 5.959822 7.064777 8.534580 7.371959 7.325138 7.072091 8.531466 7.726862 8.855262 7.679732 6.951447 7.556074 7.961245 0.000000 0.3551455 0.2068327 0.1483152 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= 254 254 255 255 255 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13087 LenP2D= 41098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.30D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.28519688530 -1030.24212768972 0.043069195581 -1030.62559907938 -0.383471389665 -1030.41326941160 0.212329667777 -1030.76866534019 -0.355395928582 -1030.81834498227 -0.049679642081 -1030.82082969503 -0.002484712761 -1030.82124866187 -0.000418966845 -1030.82131191485 -0.000063252973 -1030.82131772812 -0.000005813270 -1030.82138732679 -0.000069598669 -1030.82138745041 -0.000000123624 -1030.82138783324 -0.000000382827 -1030.82138806632 -0.000000233082 -1030.82138810333 -0.000000037011 -1030.82138810571 -0.000000002379 -1030.82138810579 -0.000000000080 -1030.82138810585 -0.000000000060 -1030.82138811 18 1.027434353473e+03 -6.148382859413e+03 2.219826640655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754149. IVT= 225074 IEndB= 225074 NGot= 4160749568 MDV= 3584885080 LenX= 3584885080 LenY= 3584817039 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.60834917e-01 -3.60331505e-01 -1.23262079e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024876072 -0.002978203 -0.030084912 -0.011958019 -0.019844551 -0.022136881 0.023412808 0.030643304 0.012286515 -0.010797249 0.022562866 0.045951641 -0.010290441 -0.010070623 -0.010660767 0.028562921 -0.006865138 -0.015959255 0.003414214 0.010095054 0.015014317 -0.012123875 0.013950112 0.008463832 -0.006413177 -0.004199593 -0.003320437 -0.021687685 -0.004948880 0.008317371 -0.032359276 -0.009236103 0.018731727 0.017363541 -0.016230824 -0.012855753 0.004354364 0.013856372 0.001159351 -0.006878812 -0.002357762 0.003588764 -0.018931306 0.005226701 0.000305330 0.008723156 0.000443477 -0.007888740 -0.005741801 -0.013609380 0.012167610 -0.011226932 -0.010810691 0.017347399 0.034814369 0.007931924 -0.023899964 0.005396372 -0.003329617 -0.003300262 -0.017995076 0.005895763 0.010632045 0.016096283 -0.010005375 -0.010496282 -0.007283545 -0.000488889 0.001328442 0.000156119 0.006185423 0.002032518 -0.002422423 0.004015455 0.005715177 -0.000627607 0.005705233 0.002521256 0.000501717 -0.001860043 -0.004125089 0.005692963 -0.000469008 -0.002502557 -0.005534409 0.002674715 0.002916559 0.000012861 0.002181912 -0.006708461 -0.005566436 -0.004208003 -0.003313413 0.005748271 0.000181372 0.003769281 0.004277667 -0.004983269 0.000909650 -0.001864680 0.004132893 -0.004757298 -0.004164947 -0.000538104 0.003461293 0.001041567 0.006986868 -0.000264626 -0.004500415 -0.005728156 -0.001908702 0.004733908 -0.005440231 -0.002594532 0.006295819 -0.002542719 -0.003604907 -0.004272700 -0.004058197 0.001062060 0.001215883 -0.005598777 -0.002076091 0.005949937 0.007732694 -0.005223210 0.045951641 0.011790058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.84808854223 -1030.84814766991 -0.000059127680 -1030.84829650432 -0.000148834415 -1030.84829130237 0.000005201951 -1030.84829792849 -0.000006626118 -1030.84829783119 0.000000097300 -1030.84829804177 -0.000000210582 -1030.84829804485 -0.000000003076 -1030.84829804525 -0.000000000409 -1030.84829804532 -0.000000000070 -1030.84829804536 -0.000000000038 -1030.84829805 11 1.025902219338e+03 -6.084137687114e+03 2.188744035518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754149. IVT= 225074 IEndB= 225074 NGot= 4160749568 MDV= 3584885080 LenX= 3584885080 LenY= 3584817039 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825760 -18.786011 -18.778125 -18.736689 -14.044045 -14.023210 -10.050497 -10.037354 -9.969806 -9.966146 -9.936881 -9.931532 -9.909273 -9.904860 -9.901983 -9.901316 -9.899477 -9.897845 -9.894673 -9.885127 -9.881833 -9.879989 -1.030713 -0.993000 -0.950069 -0.915351 -0.897221 -0.853983 -0.760538 -0.741980 -0.725793 -0.696253 -0.665830 -0.653374 -0.625365 -0.622487 -0.620854 -0.575332 -0.563619 -0.554835 -0.533791 -0.516946 -0.501334 -0.485381 -0.475880 -0.444278 -0.438707 -0.434034 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2.875809 2.658886 2.879720 2.772941 2.990352 2.957308 3.131466 2.982927 3.208892 3.738505 3.602749 4.874986 5.218638 5.159185 5.371896 57.410428 57.396725 57.403296 57.417839 57.405832 57.410386 57.402535 57.395989 57.399215 57.368537 57.399223 57.397538 57.393989 57.398368 57.392848 57.381563 80.072473 80.073390 105.851955 105.841676 105.841502 105.845438 1.025902219338D+03 PT5686.200S 2017-06-12T15:13:06.000+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 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.291995 -0.402251 -0.224993 -0.278976 -0.402798 -0.378935 -0.586881 0.387635 -0.168851 0.110699 0.366436 0.220819 -0.444141 -0.383876 -0.759682 -0.734662 -0.766895 0.141993 0.307570 -0.370522 -0.272727 -0.221607 0.252567 0.245005 0.296692 0.283937 0.357457 0.305063 0.235625 0.223704 0.213473 0.280150 0.228567 0.227525 0.212766 0.282032 0.215100 0.221006 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231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82576 -18.78601 -18.77812 -18.73669 -14.04405 -14.02321 -10.05050 -10.03735 -9.96981 -9.96615 -9.93688 -9.93153 -9.90927 -9.90486 -9.90198 -9.90132 -9.89948 -9.89785 -9.89467 -9.88513 -9.88183 -9.87999 -1.03071 -0.99300 -0.95007 -0.91535 -0.89722 -0.85398 -0.76054 -0.74198 -0.72579 -0.69625 -0.66583 -0.65337 -0.62536 -0.62249 -0.62085 -0.57533 -0.56362 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13238 0.85931 0.94468 0.91061 1.09347 1.14642 1.17952 0.31528 0.34971 0.39598 1.13236 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.327363 -0.427907 -0.232586 -0.309282 -0.405191 -0.412361 -0.592184 0.398250 -0.150227 0.103924 0.338053 0.232359 -0.425162 -0.375820 -0.710054 -0.703237 -0.716037 0.156926 0.310242 -0.353829 -0.270277 -0.220247 0.262643 0.242533 0.291618 0.281445 0.363285 0.304742 0.237374 0.219932 0.208094 0.269881 0.229422 0.228044 0.202599 0.268431 0.210494 0.218044 0.226426 0.218248 0.220798 0.387956 0.00000 7.24631258e-01 -4.61496545e-01 -1.14825046e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8418 -1.1730 -2.9186 3.6450 -105.0255 -131.7190 -130.2419 5.3620 -4.0562 -4.4985 17.3033 -9.3902 -7.9131 5.3620 -4.0562 -4.4985 105.5392 -45.0158 -21.6084 -5.5895 -26.0018 -36.9926 25.0498 31.4602 -26.6629 8.7397 -5083.6092 -3306.2454 -683.6679 11.7466 -88.5866 -196.4450 -15.4329 -6.9067 -68.3101 -1510.2941 -1149.6385 -594.5159 8.6847 -54.5666 31.7077 0 -1030.848298 7.267E-9 1.812E-5 12.8645984,-6.9813999,-5.8831985,3.9865248,-3.0156878,-3.3445457 C01 [X(C16H20N2O4)] 0.7246313 -0.4614965 -1.1482505 @ 0.000061624 0.000083138 0.000014662 0.000006582 0.000000642 -0.000006979 0.000014454 0.000009712 -0.000004843 0.000010086 0.000001108 0.000010238 0.000032354 0.000004100 -0.000018195 0.000028801 -0.000011145 0.000027078 -0.000001082 0.000002347 -0.000012765 0.000022519 0.000001435 0.000033911 -0.000023953 -0.000036922 0.000020545 -0.000016032 -0.000007381 -0.000012339 -0.000058286 -0.000058803 0.000010811 -0.000006808 -0.000014182 -0.000006941 -0.000034128 0.000019422 -0.000041395 0.000000980 0.000007271 -0.000001336 0.000008272 -0.000002725 -0.000029510 0.000022338 0.000017953 0.000015629 0.000001928 0.000007752 -0.000020186 0.000003101 0.000011232 -0.000017329 -0.000056517 -0.000046293 -0.000037915 -0.000003367 -0.000000889 0.000002802 0.000000045 -0.000002105 0.000004073 -0.000002417 -0.000005435 0.000006564 -0.000004208 0.000003975 -0.000001981 0.000001458 0.000005219 0.000005192 0.000012058 0.000005220 -0.000006888 0.000003769 0.000000681 -0.000004008 0.000006583 -0.000003187 0.000004434 0.000002312 -0.000005387 0.000006950 -0.000004076 0.000003633 0.000004316 -0.000000473 0.000001073 0.000002797 -0.000010127 0.000007456 0.000004721 0.000000054 0.000007562 0.000005780 -0.000000805 -0.000004019 0.000003257 -0.000002298 -0.000002313 0.000000053 -0.000006174 -0.000002070 -0.000001104 0.000001153 0.000009995 0.000008961 -0.000004526 0.000006586 0.000005009 -0.000003248 0.000004635 0.000006091 0.000000232 -0.000004480 0.000009010 -0.000003992 -0.000001283 0.000009151 -0.000002162 -0.000003773 0.000008292 0.000003977 -0.000009753 -0.000006614 284.1821999999998 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000083169 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11838.inp" -scrdir="/scratch/" chk=000083169-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083169 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000053 0.097969 0.026681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.553179e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.6431240469 260 608 260 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.522997 0.000000 5.894176 2.321169 0.000000 2.381392 4.814480 5.191413 0.000000 2.261628 2.620522 3.661499 2.336547 0.000000 6.647491 4.688003 4.765550 6.644440 5.052213 0.000000 4.447440 3.529180 3.028455 3.371208 2.545738 3.745773 0.000000 4.909314 3.645713 3.553692 4.446922 3.154600 2.289255 1.506674 0.000000 3.645890 2.437177 2.460405 2.836181 1.460917 4.639979 1.576334 2.595867 0.000000 4.669786 4.332641 4.829571 4.728771 3.496887 2.285609 2.660247 1.456095 3.524588 0.000000 1.522134 6.028276 7.305884 2.936923 3.700206 7.931154 5.649239 6.171696 4.981788 5.806791 0.000000 5.887247 4.920758 5.434154 6.149610 4.702312 1.400226 3.805649 2.335375 4.661604 1.441249 7.043901 0.000000 6.149576 3.928394 3.546394 5.768654 4.267028 1.402113 2.584543 1.396889 3.537996 2.286338 7.479000 2.284756 0.000000 3.964907 5.021074 5.816185 4.319824 3.527241 3.620811 3.367454 2.647159 4.012564 1.421186 4.847125 2.462813 3.693352 0.000000 2.502012 6.531301 7.608958 3.081445 4.304726 9.008704 6.262685 7.065768 5.402415 6.954071 1.541976 8.262080 8.372547 6.138206 0.000000 2.375027 6.568170 8.196357 4.384830 4.598170 8.477155 6.735860 7.013401 6.014357 6.440741 1.538609 7.490147 8.225907 5.408668 2.547785 0.000000 2.500216 6.813638 7.826611 3.091981 4.285445 7.841872 5.630962 6.090386 5.380691 5.581709 1.542372 6.843113 7.455801 4.432625 2.565914 2.546449 0.000000 4.692296 1.400682 1.249090 4.271479 2.474214 4.512589 2.519755 3.043927 1.522844 4.108179 6.138237 4.878387 3.412342 4.908077 6.532043 6.969874 6.720655 0.000000 1.399526 3.948827 4.841109 1.264663 1.377410 6.059330 3.266763 4.040750 2.462658 4.161777 2.534283 5.503336 5.320199 3.751507 3.072452 3.719016 3.068392 3.731856 0.000000 6.452511 5.990121 6.770942 7.045860 5.674529 2.553049 5.102629 3.689540 5.879871 2.502911 7.458244 1.412756 3.670566 2.884972 8.817921 7.676583 7.169914 6.137460 6.332105 0.000000 4.731174 6.051094 7.061417 5.490575 4.715027 4.175396 4.753318 3.859015 5.351825 2.437616 5.401185 2.796709 4.651804 1.407655 6.842375 5.636210 4.887575 6.138229 4.854234 2.470206 0.000000 5.932230 6.471969 7.470888 6.743513 5.656990 3.765842 5.465833 4.262479 6.146786 2.836736 6.712194 2.411113 4.644082 2.469975 8.162728 6.813549 6.292243 6.663025 6.035870 1.409353 1.427214 0.000000 4.169862 4.389389 4.027719 2.777900 2.740194 4.411649 1.104924 2.168650 2.159444 2.880458 5.146144 4.199137 3.415996 3.164668 5.751591 6.354621 4.895427 3.447140 2.971283 5.352928 4.552048 5.473031 0.000000 5.427566 3.980308 2.761701 4.067782 3.446100 4.083891 1.104947 2.156377 2.168663 3.506995 6.597623 4.450665 2.750014 4.361230 7.062606 7.750494 6.568156 2.729823 4.159390 5.815302 5.720600 6.329423 1.781649 0.000000 3.930918 3.182877 2.755829 2.554590 2.090914 5.622138 2.163077 3.496494 1.107844 4.480036 5.081938 5.678059 4.424685 4.852814 5.196852 6.274442 5.492540 2.136905 2.610722 6.906498 6.220058 7.116256 2.438310 2.396806 0.000000 6.877668 4.078199 3.146060 6.300505 4.818258 2.176878 2.985028 2.246998 3.830699 3.355011 8.243587 3.312816 1.088937 4.743702 9.008314 9.051496 8.290239 3.405434 5.936133 4.654673 5.739335 5.704416 3.926091 2.755703 4.572534 0.000000 2.381950 2.235832 3.883251 3.235957 1.020656 4.883244 3.174965 3.368204 2.158915 3.486972 3.903801 4.486492 4.308378 3.536775 4.669342 4.470109 4.637529 2.636639 2.082260 5.335098 4.534543 5.333394 3.525344 4.097875 2.955286 4.914469 0.000000 7.600119 5.320934 5.324835 7.645972 5.986017 1.017313 4.673872 3.265306 5.531854 3.270067 8.899387 2.155703 2.156414 4.549238 9.989053 9.381837 8.827874 5.220952 7.041733 2.915218 4.932526 4.278512 5.381562 4.888494 6.503317 2.558202 5.753401 0.000000 3.203724 5.065094 5.814154 3.363528 3.062203 4.477471 3.196304 2.989756 3.682219 2.191917 3.955375 3.464837 4.262126 1.095125 5.179985 4.723440 3.451422 4.841407 2.933639 3.980016 2.176992 3.461819 2.715147 4.229215 4.343550 5.226300 3.299035 5.456134 0.000000 2.706828 6.220795 7.438137 3.552554 4.329115 9.221841 6.529690 7.333954 5.441788 7.309088 2.186717 8.562313 8.560453 6.622746 1.104564 2.781054 3.519457 6.366372 3.323749 9.157097 7.352125 8.591759 6.186528 7.301944 5.230167 9.133213 4.565897 10.169498 5.750563 0.000000 3.459116 7.623545 8.706196 4.019112 5.380999 9.965177 7.262662 8.044915 6.478354 7.845658 2.176527 9.144415 9.375491 6.915533 1.105525 2.801206 2.848349 7.634339 4.116744 9.608454 7.494048 8.840651 6.672476 8.060464 6.248916 10.042528 5.722167 10.949739 5.939480 1.789934 0.000000 2.811272 6.444282 7.192195 2.439342 4.135450 8.857134 5.783572 6.767186 4.991798 6.829922 2.191474 8.209516 8.088915 6.122365 1.101225 3.507604 2.795007 6.215220 2.851665 8.898125 6.992814 8.337676 5.202303 6.470971 4.605010 8.650375 4.720041 9.854651 5.103274 1.795942 1.794954 0.000000 2.596443 6.476825 8.193945 4.740447 4.619185 7.888337 6.610707 6.652956 6.047345 5.889577 2.185837 6.809007 7.805162 4.792338 3.507022 1.103680 2.775664 6.952880 3.936021 6.840583 4.806221 5.904576 6.273240 7.680270 6.484813 8.703415 4.349039 8.753742 4.269756 3.781230 3.821514 4.351304 0.000000 2.600876 6.275796 8.054459 4.737984 4.636006 8.718911 6.999890 7.298978 6.065127 6.836786 2.185728 7.834436 8.433223 5.965068 2.775138 1.103599 3.506218 6.831150 3.941518 8.076716 6.255352 7.332799 6.764467 7.984466 6.316367 9.192412 4.377568 9.589444 5.354347 2.550842 3.127300 3.785418 1.790221 0.000000 3.368780 7.659707 9.238802 5.112245 5.625173 9.463271 7.678752 7.988631 7.009471 7.369746 2.178569 8.421118 9.232410 6.244204 2.823219 1.104699 2.819480 8.023614 4.632462 8.528259 6.362396 7.559523 7.204000 8.679426 7.194348 10.074990 5.557812 10.372580 5.520727 3.167367 2.624930 3.831359 1.794541 1.793932 0.000000 2.810924 6.732048 7.423590 2.453800 4.116447 7.664583 5.091625 5.739125 4.969203 5.422791 2.192860 6.776049 7.133882 4.405952 2.796204 3.507425 1.101439 6.414653 2.848530 7.264123 5.090646 6.512628 4.234450 5.926598 4.938058 7.898499 4.689604 8.672855 3.330045 3.798421 3.183437 2.573149 3.785838 4.352133 3.829134 0.000000 3.457795 7.877866 8.905358 4.026519 5.364607 8.873080 6.698954 7.161630 6.458891 6.599426 2.176820 7.822725 8.527171 5.381435 2.847480 2.800918 1.105391 7.803432 4.113079 8.047297 5.672083 7.062092 5.913875 7.609677 6.507394 9.372770 5.695103 9.850651 4.434431 3.858280 2.684650 3.181206 3.131106 3.819954 2.621845 1.793455 0.000000 2.704891 6.716823 7.814894 3.571533 4.299113 7.192598 5.471395 5.662281 5.408439 4.926742 2.186640 6.081843 6.979643 3.647030 3.519465 2.776089 1.105177 6.693892 3.320068 6.259732 3.895355 5.288770 4.780538 6.476120 5.723212 7.899420 4.512322 8.148704 2.789722 4.351618 3.858117 3.798426 2.546987 3.778469 3.158159 1.798869 1.789530 0.000000 7.473485 6.659366 7.405055 8.111460 6.640581 2.898538 6.001168 4.528860 6.781673 3.500296 8.496697 2.196507 4.219640 3.980919 9.866635 8.634790 8.235534 6.873167 7.373113 1.095956 3.466733 2.185019 6.334021 6.621267 7.828084 5.074909 6.238166 2.873265 5.075940 10.169692 10.657776 9.969439 7.758653 8.992315 9.481382 8.354321 9.094019 7.305060 0.000000 4.697111 6.778162 7.895896 5.629836 5.173594 5.270235 5.498570 4.793175 5.987981 3.433091 5.066658 3.892332 5.694181 2.170497 6.557809 5.167318 4.402344 6.900312 5.044137 3.451111 1.095850 2.181348 5.138414 6.501701 6.765910 6.776440 5.018632 6.023653 2.504235 7.149458 7.071368 6.802087 4.289193 5.907603 5.747520 4.752458 5.028943 3.324090 4.357362 0.000000 6.668386 7.424937 8.527419 7.649232 6.621488 4.697522 6.554286 5.356601 7.199152 3.932287 7.311810 3.409956 5.681255 3.452698 8.813168 7.235589 6.846375 7.702950 6.924627 2.169461 2.184921 1.095770 6.523068 7.422163 8.165001 6.722538 6.241839 5.071728 4.353408 9.256957 9.407428 9.074334 6.244112 7.779140 7.887201 7.174212 7.502211 5.784260 2.511487 2.498072 0.000000 5.474637 0.994860 2.401600 5.780261 3.614771 4.929083 4.266697 4.257915 3.298708 4.993142 6.974745 5.361428 4.236331 5.812502 7.446233 7.437735 7.795842 1.970181 4.937714 6.412255 6.775476 7.037404 5.215914 4.555255 3.967322 4.199423 3.188134 5.398187 5.959822 7.064776 8.534579 7.371959 7.325137 7.072091 8.531465 7.726862 8.855262 7.679732 6.951447 7.556074 7.961245 0.000000 C16H20N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:15,16,17,21,22,14,20,7,13,8,10,12,9,18,19,11,6,5,2,3,4,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1/rA:42OOO1O1NNCC3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s6s10;s6s8;s10;s11;s11;s11;s2s3s9;s1s4s5;s12;s14;s20s21;s7;s7;s9;s13;s5;s6;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551455 0.2068327 0.1483152 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= 14878 NPrTT= 75988 LenC2= 13087 LenP2D= 41098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.30D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1030.33690062357 -1030.23571630718 0.101184316388 -1030.61627177356 -0.380555466380 -1030.58220715422 0.034064619334 -1030.78782600572 -0.205618851493 -1030.84505424335 -0.057228237634 -1030.84740199706 -0.002347753711 -1030.84803695349 -0.000634956428 -1030.84815165137 -0.000114697885 -1030.84815599462 -0.000004343250 -1030.84828493256 -0.000128937940 -1030.84828892510 -0.000003992536 -1030.84828731543 0.000001609668 -1030.84828981101 -0.000002495580 -1030.84828986176 -0.000000050753 -1030.84828986519 -0.000000003427 -1030.84828986537 -0.000000000178 -1030.84828986547 -0.000000000103 -1030.84828986544 0.000000000030 -1030.84828987 19 1.025902230153e+03 -6.084137915515e+03 2.188744271450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.75D+02 1.13D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.36D+02 2.84D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.73D-01 6.86D-02. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.81D-04 8.51D-04. 85 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.90D-08 1.68D-05. 10 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 4.33D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.72D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 602 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.021 -22.754 219.372 13.738 19.875 142.046 401.555 -69.854 400.534 43.175 63.185 267.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6469.600S 2017-06-12T15:40:48.000+02:00 -18.82576 -18.78600 -18.77812 -18.73668 -14.04405 -14.02320 -10.05050 -10.03734 -9.96981 -9.96614 -9.93688 -9.93154 -9.90928 -9.90486 -9.90199 -9.90132 -9.89948 -9.89784 -9.89467 -9.88513 -9.88184 -9.87999 -1.03071 -0.99299 -0.95007 -0.91534 -0.89723 -0.85398 -0.76054 -0.74198 -0.72579 -0.69625 -0.66583 -0.65337 -0.62537 -0.62249 -0.62085 -0.57533 -0.56362 -0.55483 -0.53379 -0.51694 -0.50133 -0.48538 -0.47588 -0.44428 -0.43871 -0.43403 -0.42166 -0.42035 -0.40677 -0.40449 -0.40026 -0.38928 -0.38405 -0.37986 -0.37713 -0.37357 -0.36569 -0.36103 -0.35293 -0.35059 -0.33998 -0.33780 -0.33011 -0.32815 -0.31829 -0.30776 -0.30243 -0.30202 -0.29333 -0.29235 -0.28828 -0.28558 -0.24852 -0.24353 -0.23951 -0.21893 -0.21505 -0.19975 -0.17810 -0.06381 -0.04314 -0.00978 -0.00233 0.01885 0.02474 0.04956 0.05322 0.07242 0.09300 0.09976 0.10187 0.11021 0.11344 0.11717 0.11975 0.12548 0.12775 0.12968 0.13906 0.14155 0.14914 0.15234 0.15698 0.16383 0.16861 0.17065 0.17295 0.17597 0.17942 0.19221 0.19705 0.20172 0.20327 0.20975 0.21570 0.22255 0.22413 0.23104 0.23536 0.24734 0.25716 0.26322 0.27195 0.27494 0.27807 0.28456 0.28709 0.28816 0.29611 0.31101 0.31878 0.32660 0.33081 0.33195 0.34397 0.34465 0.34659 0.35669 0.36218 0.36627 0.37015 0.37377 0.37691 0.38159 0.38304 0.38640 0.39190 0.39580 0.40472 0.40856 0.41268 0.42313 0.42769 0.43860 0.44827 0.45371 0.46331 0.46594 0.47853 0.48701 0.49674 0.50338 0.51557 0.52600 0.52869 0.54035 0.54951 0.57333 0.57855 0.58368 0.59085 0.59973 0.61189 0.61611 0.62932 0.64191 0.66729 0.67642 0.68637 0.70304 0.71691 0.74244 0.75673 0.76628 0.77997 0.80321 0.81954 0.82893 0.83152 0.83891 0.84704 0.85861 0.86637 0.87712 0.89961 0.90945 0.91544 0.92636 0.94690 0.95237 0.96100 0.98175 0.98902 0.99623 1.00746 1.03684 1.05467 1.05920 1.06864 1.08132 1.11064 1.12355 1.13280 1.13761 1.14360 1.15389 1.18058 1.19649 1.20283 1.21939 1.22670 1.24020 1.25575 1.25985 1.27718 1.29126 1.32089 1.36598 1.41238 1.46308 1.46454 1.54807 1.64616 1.69696 1.73480 1.79929 22.29993 22.37925 22.42852 22.49445 22.51950 22.58022 22.58853 22.59612 22.63226 22.63478 22.64814 22.64967 22.67295 22.69664 22.75523 22.80189 31.49707 31.52245 41.45144 41.53276 41.56277 41.57126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.327421 -0.427891 -0.232551 -0.309361 -0.405165 -0.412400 -0.592183 0.398202 -0.150047 0.103828 0.337897 0.232301 -0.425096 -0.375694 -0.710041 -0.703205 -0.715986 0.156777 0.310448 -0.353914 -0.270245 -0.220254 0.262670 0.242524 0.291591 0.281435 0.363257 0.304748 0.237373 0.219956 0.208116 0.269869 0.229419 0.228045 0.202594 0.268417 0.210507 0.218035 0.226451 0.218231 0.220803 0.387960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.327421 -0.039931 -0.232551 -0.309361 -0.041908 -0.107653 -0.086989 0.398202 0.141544 0.103828 0.337897 0.232301 -0.143661 -0.138321 -0.012100 -0.043147 -0.019027 0.156777 0.310448 -0.127462 -0.052014 0.000550 0.00000 6.97205646e-01 4.99640229e-01 1.14916174e+00 2.28021369e+02 -2.27540929e+01 2.19372420e+02 1.37376811e+01 1.98750354e+01 1.42046094e+02 -0.0007 0.0004 0.0007 3.0131 5.3444 10.4686 14.5562 28.4937 32.8656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9559 28.3646 32.8155 44.9771 54.4756 64.4811 75.6140 97.3832 118.1455 133.9250 174.8866 183.1324 205.7701 220.2217 238.3476 249.9040 254.7568 282.5654 299.4453 310.8480 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