Gaussian 09 GINC-KIMIK2075 CBGUSER 000280701 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1765999999999 0 1 AuxInfo=1/0/N:15,16,14,6,7,8,9,17,18,12,13,10,11,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:36NNN1N1CCCCCC3C3C3C3CCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s5;s5;s2s10;s2s11;s1;s12;s13;s3s10;s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31214.inp" -scrdir="/scratch/" chk=000280701.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280701 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 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 8 9 14 12 13 27 17 18 6 7 10 11 8 19 20 9 21 22 23 24 25 26 12 17 13 18 15 16 28 29 30 31 32 33 34 35 36 1.4987 1.4987 1.4949 1.4112 1.4107 1.0157 1.1584 1.1594 1.5496 1.5496 1.5373 1.5308 1.5347 1.1116 1.1052 1.5347 1.1052 1.1116 1.1099 1.1138 1.1139 1.1099 1.3611 1.4245 1.3639 1.4226 1.4933 1.4941 1.1016 1.1004 1.1016 1.1008 1.1042 1.1008 1.1009 1.1009 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 12 12 13 6 6 6 7 7 10 5 5 5 8 8 19 5 5 5 9 9 21 1 1 1 6 6 23 1 1 1 7 7 25 5 5 12 5 5 13 2 2 10 2 2 11 1 1 1 28 28 29 12 12 12 31 31 32 13 13 13 34 34 35 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 14 14 13 27 27 7 10 11 10 11 11 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 17 17 13 18 18 10 15 15 11 16 16 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.8116 110.027 110.0266 120.9665 119.5048 119.5286 111.0866 107.5837 110.4925 107.5885 110.493 109.4964 114.6134 109.0968 109.7311 107.427 109.5457 106.0562 114.6167 109.7298 109.0987 109.5442 107.4251 106.0552 110.1713 113.2634 107.4482 110.9488 108.607 106.1655 110.1755 107.4464 113.2631 108.6051 110.9485 106.1652 124.3864 116.5119 119.1017 124.0253 117.9248 118.05 120.3489 114.2053 125.4458 120.7765 113.8243 125.3992 108.9508 114.9757 108.9512 108.4129 106.8359 108.4127 112.0922 112.5314 112.0912 105.8403 108.0193 105.8407 112.0438 112.044 112.7744 107.9988 105.7722 105.7723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 3 4 3 4 17 18 17 18 10 11 10 11 1 1 1 1 -1 -1 -2 -2 180.6749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.8846 179.9981 179.9951 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 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 13 13 27 27 12 12 27 27 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 17 17 5 5 18 18 2 2 2 10 10 10 2 2 2 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 6 23 24 6 23 24 7 25 26 7 25 26 28 29 30 28 29 30 10 15 10 15 11 16 11 16 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 17 12 17 12 17 13 18 13 18 13 18 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 2 15 2 15 2 16 2 16 31 32 33 31 32 33 34 35 36 34 35 36 61.3943 -63.5328 179.5443 -176.7024 58.3704 -58.5524 -61.3863 -179.5352 63.5436 176.7102 58.5613 -58.3599 60.7116 -61.1827 176.923 -176.9199 61.1858 -60.7085 0.0125 -179.9876 179.9997 -0.0004 -0.0127 179.9865 -179.9998 -0.0007 43.6604 -76.8181 167.389 161.1726 40.6941 -75.0988 -79.3423 160.1792 44.3863 -43.652 -167.3801 76.8278 -161.1613 75.1106 -40.6815 79.3504 -44.3776 -160.1698 120.0978 -59.8953 -120.1414 59.8655 -0.0201 179.9868 -118.3033 61.6988 118.3493 -61.6487 0.0199 -179.978 -52.919 73.3223 -170.3534 68.4788 -165.2799 -48.9556 -176.7464 -50.5052 65.8191 52.9024 170.3359 -73.3413 176.7295 -65.837 50.4857 -68.4987 48.9349 165.2576 0.0055 -179.9944 179.9984 -0.0015 -0.0052 179.9957 179.9927 -0.0064 -60.8244 -179.9889 60.8468 119.1755 0.011 -119.1533 60.7849 -60.7904 179.9971 -119.2159 119.2087 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9676 LenP2D= 32115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.78D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00474 0.00480 0.00512 0.00782 0.00844 0.00855 0.01062 0.01238 0.01464 0.01506 0.01547 0.01567 0.01765 0.01790 0.01948 0.02001 0.02039 0.03609 0.03871 0.04091 0.04849 0.04935 0.05503 0.05581 0.05702 0.05950 0.06846 0.07123 0.07176 0.07252 0.07286 0.07293 0.07305 0.07843 0.07887 0.08533 0.08588 0.08805 0.08807 0.09212 0.09361 0.10883 0.12461 0.12720 0.14910 0.14922 0.15683 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16057 0.16724 0.17886 0.20341 0.23230 0.24500 0.24855 0.25066 0.25243 0.25489 0.27099 0.27138 0.27741 0.28751 0.29489 0.30822 0.31648 0.32055 0.32196 0.32261 0.32306 0.32434 0.32505 0.32609 0.32930 0.33063 0.33110 0.33168 0.33219 0.33266 0.33500 0.33502 0.33586 0.33588 0.33598 0.33599 0.33679 0.37104 0.41199 0.41919 0.42197 0.43151 0.44985 0.49624 0.52151 1.13266 1.28614 RFO step: Lambda=-1.40218650D-06. 1 2 0.00090667 0.00000038 0.00000118 0.00000115 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 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 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 2.80142 2.80143 2.78941 2.64205 2.64051 1.92723 2.26740 2.26878 2.96737 2.96737 2.93896 2.93771 2.91474 2.09154 2.09070 2.91473 2.09070 2.09153 2.11064 2.09172 2.09172 2.11062 2.60843 2.70626 2.61877 2.70594 2.85493 2.85727 2.08809 2.11510 2.08809 2.09198 2.07759 2.09198 2.09196 2.09196 2.07674 1.94622 1.95513 1.95512 2.14605 2.06924 2.06789 1.88777 1.88913 1.95232 1.88916 1.95235 1.89119 2.00238 1.87454 1.91089 1.87337 1.91952 1.87845 2.00242 1.91089 1.87454 1.91951 1.87335 1.87843 1.93520 1.95001 1.88649 1.93549 1.89005 1.86352 1.93522 1.88648 1.95000 1.89004 1.93550 1.86351 2.18075 2.04369 2.05874 2.16401 2.09253 2.02665 2.08551 2.01230 2.18537 2.09887 2.00020 2.18411 1.91333 1.97660 1.91334 1.88625 1.88575 1.88624 1.93670 1.93692 1.93670 1.88534 1.88068 1.88533 1.93422 1.93422 1.94197 1.88052 1.88535 1.88535 3.13545 3.18071 3.14159 3.14136 1.04336 -1.12535 3.11250 -3.03287 1.08161 -0.96373 -1.04330 -3.11243 1.12543 3.03293 0.96380 -1.08152 1.00689 -1.10107 3.07415 -3.07418 1.10104 -1.00692 0.00014 -3.14143 3.14158 0.00001 -0.00014 3.14142 -3.14158 -0.00002 0.80654 -1.27423 2.97415 2.84965 0.76888 -1.26592 -1.35123 2.85118 0.81638 -0.80648 -2.97411 1.27429 -2.84958 1.26598 -0.76881 1.35127 -0.81636 -2.85115 2.12015 -1.02134 -2.12082 1.02088 -0.00031 3.14139 -2.08079 1.06074 2.08145 -1.06021 0.00030 -3.14135 -0.94560 1.23135 -3.01258 1.13582 -2.97041 -0.93115 -3.10863 -0.93168 1.10758 0.94548 3.01246 -1.23148 3.10854 -1.10768 0.93157 -1.13595 0.93103 2.97027 0.00012 -3.14151 -3.14158 -0.00002 -0.00011 3.14152 3.14154 -0.00002 -1.04505 -3.14145 1.04533 2.09657 0.00017 -2.09623 1.04341 -1.04352 3.14154 -2.09821 2.09804 -0.00009 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00010 -0.00019 -0.00019 -0.00033 -0.00024 -0.00014 0.00002 0.00006 -0.00014 0.00006 0.00002 0.00004 0.00007 0.00007 0.00004 -0.00002 0.00000 0.00003 0.00005 -0.00011 -0.00004 0.00004 -0.00001 0.00004 0.00003 0.00006 0.00003 0.00003 0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00013 -0.00008 -0.00004 -0.00007 -0.00004 0.00009 -0.00005 -0.00005 0.00005 0.00009 -0.00003 0.00000 -0.00005 0.00005 -0.00005 -0.00003 0.00009 0.00000 -0.00004 -0.00001 0.00008 0.00001 -0.00006 0.00002 -0.00004 0.00008 -0.00001 -0.00006 0.00001 0.00002 0.00000 -0.00017 0.00018 0.00002 -0.00016 0.00015 -0.00001 -0.00004 0.00005 -0.00007 -0.00006 0.00013 0.00005 -0.00007 0.00005 0.00001 -0.00005 0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00001 -0.00003 -0.00003 0.00005 0.00011 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00002 -0.00005 0.00000 0.00004 -0.00003 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00001 -0.00005 -0.00005 0.00004 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00005 0.00005 -0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00005 0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00031 0.00046 -0.00006 -0.00007 0.00002 0.00026 0.00026 -0.00022 -0.00022 -0.00014 0.00008 -0.00015 -0.00004 0.00008 -0.00015 0.00008 -0.00004 0.00004 -0.00004 -0.00004 0.00004 0.00007 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00005 0.00005 0.00005 0.00003 -0.00038 -0.00038 -0.00038 0.00014 -0.00009 -0.00005 0.00065 -0.00001 -0.00028 -0.00001 -0.00029 -0.00005 -0.00005 0.00004 -0.00015 0.00024 -0.00008 0.00001 -0.00005 -0.00015 0.00004 -0.00008 0.00025 0.00001 -0.00010 -0.00041 0.00014 0.00005 -0.00011 0.00046 -0.00010 0.00014 -0.00041 -0.00011 0.00005 0.00046 0.00000 -0.00013 0.00013 0.00013 -0.00053 0.00040 -0.00003 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0.00031 0.00051 0.00037 -0.00078 -0.00084 -0.00089 0.00090 0.00085 0.00079 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00087 0.00036 0.00041 0.00004 -0.00047 -0.00042 0.00035 -0.00016 -0.00011 -0.00090 -0.00043 -0.00039 -0.00007 0.00040 0.00044 -0.00037 0.00010 0.00014 0.00020 0.00019 -0.00017 -0.00018 0.00000 0.00000 0.00024 0.00027 -0.00029 -0.00026 -0.00002 0.00001 0.00063 0.00093 0.00035 0.00076 0.00106 0.00048 0.00085 0.00115 0.00057 -0.00056 -0.00029 -0.00086 -0.00080 -0.00052 -0.00110 -0.00070 -0.00042 -0.00100 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00012 -0.00001 0.00010 -0.00012 -0.00001 0.00010 0.00009 -0.00010 -0.00001 0.00010 -0.00009 0.00000 0.00008 0.00008 0.00015 0.00013 0.00005 -0.00007 -0.00010 -0.00015 -0.00067 -0.00068 -0.00098 -0.00077 -0.00038 0.00005 0.00017 -0.00039 0.00017 0.00005 0.00009 0.00020 0.00020 0.00009 -0.00007 0.00004 0.00002 0.00014 -0.00032 -0.00015 0.00012 -0.00009 0.00012 0.00007 0.00018 0.00007 0.00009 0.00009 0.00013 0.00068 -0.00021 -0.00021 -0.00010 0.00008 0.00001 0.00084 -0.00055 -0.00007 -0.00055 -0.00009 0.00038 -0.00017 -0.00010 -0.00005 0.00078 -0.00043 -0.00001 -0.00018 -0.00005 -0.00009 -0.00043 0.00079 0.00000 0.00000 -0.00014 0.00052 -0.00010 -0.00052 0.00025 -0.00001 0.00053 -0.00014 -0.00052 -0.00011 0.00025 -0.00010 -0.00055 0.00065 0.00003 -0.00065 0.00062 0.00000 -0.00023 0.00023 -0.00021 -0.00029 0.00050 0.00022 -0.00042 0.00022 0.00013 -0.00028 0.00013 -0.00001 0.00032 -0.00001 -0.00023 0.00014 -0.00023 0.00003 0.00004 0.00041 0.00009 -0.00030 -0.00029 0.00083 0.00149 0.00005 0.00099 -0.00076 -0.00052 -0.00107 -0.00066 -0.00042 -0.00097 0.00073 0.00104 0.00048 0.00063 0.00094 0.00038 -0.00025 -0.00029 -0.00033 0.00033 0.00029 0.00025 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00087 -0.00078 -0.00055 -0.00136 -0.00128 -0.00048 -0.00130 -0.00121 0.00003 0.00077 0.00085 0.00052 0.00126 0.00134 0.00046 0.00120 0.00128 -0.00019 -0.00020 0.00020 0.00020 0.00000 -0.00001 0.00046 0.00049 -0.00050 -0.00048 -0.00002 0.00001 0.00084 0.00058 0.00052 0.00117 0.00091 0.00085 0.00137 0.00111 0.00105 -0.00078 -0.00046 -0.00052 -0.00132 -0.00100 -0.00106 -0.00111 -0.00079 -0.00085 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00009 -0.00001 0.00007 -0.00009 0.00000 0.00008 0.00007 -0.00008 -0.00001 0.00008 -0.00007 0.00000 2.80150 2.80151 2.78956 2.64218 2.64056 1.92716 2.26730 2.26863 2.96670 2.96669 2.93798 2.93694 2.91435 2.09158 2.09086 2.91434 2.09086 2.09158 2.11072 2.09192 2.09192 2.11072 2.60836 2.70630 2.61879 2.70608 2.85461 2.85712 2.08820 2.11501 2.08820 2.09205 2.07776 2.09205 2.09205 2.09205 2.07687 1.94689 1.95492 1.95492 2.14595 2.06932 2.06791 1.88860 1.88858 1.95224 1.88861 1.95226 1.89156 2.00222 1.87445 1.91084 1.87415 1.91910 1.87844 2.00223 1.91084 1.87445 1.91909 1.87414 1.87843 1.93520 1.94986 1.88701 1.93539 1.88954 1.86377 1.93521 1.88701 1.94986 1.88952 1.93539 1.86377 2.18065 2.04314 2.05939 2.16403 2.09188 2.02727 2.08550 2.01207 2.18561 2.09866 1.99991 2.18461 1.91355 1.97618 1.91356 1.88638 1.88546 1.88637 1.93669 1.93724 1.93669 1.88511 1.88082 1.88511 1.93425 1.93426 1.94238 1.88061 1.88505 1.88506 3.13628 3.18221 3.14164 3.14236 1.04260 -1.12587 3.11143 -3.03353 1.08118 -0.96470 -1.04257 -3.11139 1.12592 3.03355 0.96474 -1.08114 1.00665 -1.10136 3.07382 -3.07384 1.10134 -1.00667 0.00014 -3.14142 3.14158 0.00002 -0.00016 3.14141 3.14159 -0.00003 0.80648 -1.27510 2.97337 2.84910 0.76752 -1.26720 -1.35172 2.84989 0.81517 -0.80645 -2.97334 1.27513 -2.84905 1.26725 -0.76747 1.35173 -0.81515 -2.84987 2.11996 -1.02154 -2.12062 1.02108 -0.00031 3.14138 -2.08032 1.06124 2.08094 -1.06068 0.00029 -3.14134 -0.94476 1.23193 -3.01206 1.13699 -2.96950 -0.93031 -3.10726 -0.93057 1.10863 0.94470 3.01200 -1.23200 3.10721 -1.10868 0.93051 -1.13705 0.93024 2.96943 0.00012 -3.14151 -3.14157 -0.00002 -0.00008 3.14154 3.14154 -0.00002 -1.04515 -3.14147 1.04540 2.09648 0.00017 -2.09615 1.04348 -1.04361 3.14153 -2.09813 2.09796 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000058 0.003975 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.653638e-06 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 1 1 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 8 9 14 12 13 27 17 18 6 7 10 11 8 19 20 9 21 22 23 24 25 26 12 17 13 18 15 16 28 29 30 31 32 33 34 35 36 1.4824 1.4825 1.4761 1.3981 1.3973 1.0198 1.1999 1.2006 1.5703 1.5703 1.5552 1.5546 1.5424 1.1068 1.1063 1.5424 1.1063 1.1068 1.1169 1.1069 1.1069 1.1169 1.3803 1.4321 1.3858 1.4319 1.5108 1.512 1.105 1.1193 1.105 1.107 1.0994 1.107 1.107 1.107 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 12 12 13 6 6 6 7 7 10 5 5 5 8 8 19 5 5 5 9 9 21 1 1 1 6 6 23 1 1 1 7 7 25 5 5 12 5 5 13 2 2 10 2 2 11 1 1 1 28 28 29 12 12 12 31 31 32 13 13 13 34 34 35 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 14 14 13 27 27 7 10 11 10 11 11 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 17 17 13 18 18 10 15 15 11 16 16 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 111.5099 112.0205 112.0202 122.9597 118.5587 118.4815 108.1611 108.2393 111.8595 108.2409 111.8614 108.357 114.7281 107.4035 109.4857 107.336 109.9807 107.627 114.7301 109.4859 107.4032 109.98 107.3353 107.6264 110.8786 111.7272 108.0879 110.8954 108.2921 106.7717 110.8798 108.0876 111.7266 108.2913 110.896 106.7715 124.9476 117.095 117.9574 123.9884 119.893 116.1186 119.4907 115.2966 125.2127 120.2565 114.603 125.1404 109.6259 113.2507 109.626 108.074 108.0453 108.0738 110.9646 110.9776 110.9647 108.0218 107.7549 108.0217 110.8227 110.8229 111.2666 107.7459 108.0226 108.0226 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 3 4 3 17 18 17 10 11 10 1 1 1 -1 -1 -2 179.6483 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 182.2415 179.9996 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 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 13 13 27 27 12 12 27 27 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 17 17 5 5 18 18 2 2 2 10 10 10 2 2 2 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 6 23 24 6 23 24 7 25 26 7 25 26 28 29 30 28 29 30 10 15 10 15 11 16 11 16 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 12 17 12 17 12 17 13 18 13 18 13 18 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 2 15 2 15 2 16 2 16 31 32 33 31 32 33 34 35 36 34 35 59.7804 -64.4777 178.333 -173.7704 61.9715 -55.2178 -59.7768 -178.3288 64.4827 173.7739 55.2218 -61.9667 57.6907 -63.0868 176.1359 -176.1374 63.0852 -57.6921 0.0077 -179.9906 179.9991 0.0008 -0.0078 179.9903 180.0007 -0.0011 46.2111 -73.008 170.4062 163.2728 44.0537 -72.5321 -77.42 163.3609 46.7751 -46.208 -170.4038 73.0113 -163.2686 72.5355 -44.0494 77.422 -46.7738 -163.3588 121.4756 -58.5183 -121.5141 58.492 -0.0176 179.9885 -119.2203 60.7762 119.2582 -60.7453 0.0173 -179.9862 -54.1791 70.5513 -172.608 65.0777 -170.1919 -53.3512 -178.1116 -53.3813 63.4594 54.1722 172.601 -70.5587 178.1059 -63.4653 53.375 -65.0849 53.3438 170.1841 0.0066 -179.9952 -179.9995 -0.0014 -0.0064 179.9957 179.997 -0.0009 -59.8771 -179.9921 59.8931 120.1247 0.0097 -120.1051 59.7831 -59.7895 179.9968 -120.2188 120.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 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0.50505 0.20718 5.4213 -3.8779 0.0012 6.6655 -89.3936 -129.5364 -104.8744 -17.5898 0.0014 -0.0063 18.5412 -21.6016 3.0604 -17.5898 0.0014 -0.0063 80.5564 -74.7732 -0.2312 37.9885 0.9562 -0.0595 -2.1206 4.3160 -0.0855 0.0044 -3000.7380 -2453.2044 -426.2557 -60.1164 0.2035 -176.9357 -0.1804 0.1489 -0.0906 -956.9976 -612.8558 -417.9323 -0.0649 0.0745 -2.4227 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 0 224.1765999999999 AuxInfo=1/0/N:15,16,14,6,7,8,9,17,18,12,13,10,11,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:36NNN1N1CCCCCC3C3C3C3CCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s5;s5;s2s10;s2s11;s1;s12;s13;s3s10;s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.940239 0.000000 5.003032 4.844459 0.000000 4.139394 4.813659 7.281419 0.000000 3.013338 2.960031 3.613045 3.680824 0.000000 2.491282 4.082544 3.816471 4.024824 1.570267 0.000000 2.491301 4.082969 3.816143 4.024646 1.570264 2.543335 0.000000 1.482449 5.324015 4.999606 3.659892 2.621273 1.542412 2.934699 0.000000 1.482451 5.324373 4.999324 3.659794 2.621299 2.934712 1.542411 2.450901 0.000000 4.298819 2.400014 2.631933 5.047866 1.555230 2.532425 2.532450 3.925591 3.925614 0.000000 3.902934 2.413341 5.008506 2.632009 1.554568 2.588477 2.588503 3.312396 3.312481 2.521562 0.000000 5.562704 1.398114 3.500947 5.481676 2.604500 3.649263 3.649551 5.065048 5.065269 1.380321 2.856302 0.000000 5.270119 1.397296 5.469103 3.455711 2.597254 3.683756 3.684043 4.617019 4.617303 2.837969 1.385792 2.456186 0.000000 1.476093 7.300910 6.360388 4.654003 4.432569 3.815172 3.815185 2.453042 2.453039 5.769900 5.111273 7.013352 6.497065 0.000000 6.865815 2.458098 3.657115 6.974824 4.021171 4.919260 4.919541 6.403386 6.403604 2.567599 4.359303 1.510763 3.782147 8.337491 0.000000 6.401048 2.449032 6.967423 3.562171 4.017961 4.977852 4.978132 5.699968 5.700278 4.340906 2.572670 3.776398 1.512002 7.471040 4.885089 0.000000 4.512235 3.696948 1.199855 6.226735 2.549212 3.024592 3.024380 4.351714 4.351549 1.432090 3.852129 2.410316 4.269408 5.959625 2.922994 5.769188 0.000000 3.788950 3.689576 6.197376 1.200586 2.585711 3.168174 3.167942 3.228217 3.228084 3.871880 1.431923 4.285128 2.391226 4.662804 5.782951 2.886871 5.102208 0.000000 2.750275 4.599640 3.024319 5.097591 2.174941 1.106793 2.852407 2.149742 3.358763 2.599574 3.502571 3.841220 4.483235 4.070407 4.876949 5.873865 2.521035 4.226231 0.000000 3.446002 3.934068 4.339562 4.144907 2.201987 1.106348 3.504515 2.183858 3.927482 2.868900 2.729334 3.668360 3.558540 4.627247 4.876542 4.718139 3.506358 3.308396 1.786225 0.000000 3.446009 3.934833 4.339104 4.144574 2.201987 3.504514 1.106348 3.927441 2.183848 2.868962 2.729365 3.668874 3.559044 4.627242 4.877058 4.718631 3.506078 3.307987 3.873633 4.347683 0.000000 2.750346 4.600007 3.023861 5.097449 2.174933 2.852431 1.106791 3.358822 2.149730 2.599570 3.502580 3.841474 4.483462 4.070474 4.877208 5.874094 2.520738 4.226047 2.717419 3.873640 1.786216 0.000000 2.161249 5.341518 5.906309 2.760992 2.979878 2.203488 3.398161 1.116901 2.774278 4.421006 3.117438 5.374254 4.392360 2.759358 6.803276 5.226473 5.119050 2.597383 3.087568 2.500493 4.206196 4.084542 0.000000 2.107555 6.152344 5.362453 4.536559 3.549280 2.162393 3.919831 1.106891 3.394965 4.663046 4.291722 5.810566 5.524077 2.645604 7.050549 6.586717 4.886142 4.206175 2.412860 2.520373 4.962319 4.152461 1.784981 0.000000 2.107552 6.152848 5.361932 4.536460 3.549282 3.919804 2.162381 3.394962 1.106891 4.663032 4.291827 5.810855 5.524473 2.645626 7.050840 6.587179 4.885828 4.206018 4.152331 4.962321 2.520388 2.412785 3.774281 4.202769 0.000000 2.161238 5.341988 5.906095 2.760912 2.979978 3.398259 2.203491 2.774306 1.116894 4.421100 3.117625 5.374558 4.392770 2.759304 6.803573 5.226923 5.118955 2.597288 4.084562 4.206350 2.500450 3.087550 2.631374 3.774281 1.784974 0.000000 6.954862 1.019846 5.580313 5.524588 3.979873 5.061546 5.062025 6.308463 6.308880 3.313383 3.323952 2.087607 2.086060 8.303517 2.574506 2.558240 4.495902 4.476755 5.557179 4.816259 4.817132 5.557607 6.272840 7.113834 7.114443 6.273378 0.000000 2.120250 7.894126 6.613973 5.375262 5.014157 4.080448 4.604211 2.686558 3.405990 6.262698 5.775150 7.534699 7.146066 1.104967 8.805118 8.147160 6.325649 5.379553 4.185771 4.766729 5.522432 4.730880 3.094387 2.399338 3.643234 3.778993 8.898130 0.000000 2.176230 7.440127 7.178394 4.069887 4.759485 4.241768 4.241748 2.790392 2.790375 6.227916 5.102749 7.360594 6.462503 1.119262 8.770005 7.238296 6.637106 4.354341 4.735433 4.917227 4.917166 4.735462 2.629416 3.077180 3.077202 2.629342 8.406244 1.800302 0.000000 2.120251 7.894308 6.613807 5.375231 5.014170 4.604189 4.080482 3.405992 2.686566 6.262708 5.775194 7.534809 7.146208 1.104967 8.805233 8.147330 6.325561 5.379509 4.730779 5.522426 4.766764 4.185836 3.779043 3.643215 2.399373 3.094332 8.898352 1.788387 1.800301 0.000000 7.513069 2.761565 4.370584 7.373771 4.649422 5.345064 5.755128 6.861591 7.174119 3.288698 4.827065 2.169030 4.097884 8.971095 1.107026 5.020030 3.685214 6.208585 5.335305 5.074980 5.791093 5.773069 7.198962 7.419544 7.910178 7.519027 2.623172 9.363086 9.364615 9.532480 0.000000 6.837737 3.392002 2.885307 7.565033 4.256519 4.994225 4.994459 6.481625 6.481793 2.702164 4.936147 2.163414 4.608765 8.310391 1.099411 5.840938 2.473968 6.364680 4.707628 5.063351 5.063781 4.707852 7.045423 7.038912 7.039120 7.045658 3.648126 8.711585 8.871453 8.711673 1.785298 0.000000 7.513155 2.761680 4.370362 7.373691 4.649390 5.754863 5.345385 7.173943 6.861891 3.288595 4.826999 2.169031 4.097889 8.971204 1.107026 5.020036 3.685031 6.208468 5.772839 5.790577 5.075545 5.335613 7.518743 7.909939 7.419960 7.199321 2.623380 9.532476 9.364705 9.363341 1.788418 1.785296 0.000000 7.087147 2.747354 7.372485 4.273602 4.643073 5.396165 5.802614 6.205435 6.549401 4.803426 3.292752 4.085193 2.168329 8.167404 5.013315 1.107020 6.194154 3.650126 6.259799 4.919114 5.654955 6.636868 5.723833 6.976474 7.496289 6.121566 2.600659 8.743290 7.941288 8.924496 4.900937 6.014009 5.217052 0.000000 7.087314 2.747403 7.372343 4.273567 4.643075 5.802375 5.396551 6.549207 6.205919 4.803347 3.292699 4.085145 2.168332 8.167614 5.013236 1.107020 6.194035 3.650012 6.636672 5.654463 4.919737 6.260128 6.121228 7.495950 6.977160 5.724451 2.600753 8.924530 7.941495 8.743706 5.216942 6.013943 4.900863 1.788306 0.000000 6.196523 3.387744 7.547495 2.774067 4.263208 5.084693 5.084886 5.513386 5.513641 4.927890 2.710440 4.610768 2.167776 7.094776 5.845783 1.098964 6.352376 2.437490 6.088769 4.862022 4.862345 6.088924 4.856773 6.400438 6.400829 4.857165 3.633928 7.790222 6.710840 7.790369 6.024284 6.742291 6.024267 1.784941 1.784940 0.000000 0.5755937 0.3783376 0.2522916 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9647 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.39D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -761.893647051810 -761.997127266987 -0.103480215178 -762.051007178118 -0.053879911131 -761.566791846572 0.484215331546 -762.156444905659 -0.589653059086 -762.196351934838 -0.039907029180 -762.199045159919 -0.002693225081 -762.199230098042 -0.000184938123 -762.199243885792 -0.000013787751 -762.199248659833 -0.000004774040 -762.199284369759 -0.000035709926 -762.199284836050 -0.000000466291 -762.199284637825 0.000000198225 -762.199284918870 -0.000000281045 -762.199284949193 -0.000000030323 -762.199284949606 -0.000000000412 -762.199284949761 -0.000000000156 -762.199284949815 -0.000000000054 -762.199284949787 0.000000000028 -762.199284950 19 7.588360456706e+02 -4.432603351545e+03 1.580935231215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13289487e+00 -1.52568209e+00 4.55657710e-04 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 7 7 7 7 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 -0.007102357 -0.015497528 -0.000001008 -0.017281031 0.008062584 -0.000003802 -0.001619365 0.089843128 -0.000004451 -0.069219288 -0.054961364 -0.000023037 0.004105150 0.003071241 0.000003979 -0.004427210 0.008088204 0.008628940 -0.004428464 0.008095112 -0.008628690 -0.004825413 0.009015019 0.001387125 -0.004830972 0.009011656 -0.001385555 -0.007791534 0.000109677 -0.000003676 -0.007224082 0.005244754 -0.000009341 0.014189835 -0.016078077 0.000006724 0.022677027 -0.001613214 0.000005630 0.006944254 0.015079773 0.000001272 0.007976638 0.014363938 0.000000302 -0.006749374 -0.015096390 -0.000003718 0.004291767 -0.082485378 0.000001195 0.065981739 0.044735928 0.000027216 -0.000635698 -0.002467660 -0.002935855 0.001126299 -0.001414965 0.000181446 0.001123572 -0.001412010 -0.000181584 -0.000630598 -0.002468845 0.002938619 -0.002090119 -0.002249970 -0.002578445 0.001947271 -0.001194940 -0.003192833 0.001950013 -0.001199865 0.003191708 -0.002089115 -0.002246810 0.002579887 0.002072728 -0.001140411 -0.000000360 -0.000586326 0.000238256 0.002736075 0.000012899 -0.009994261 -0.000002754 -0.000587145 0.000239271 -0.002735052 0.001775315 -0.003757339 0.002960908 -0.003467822 -0.002168353 -0.000000749 0.001776126 -0.003755540 -0.002961709 0.004080925 0.000939367 0.002885527 0.004081113 0.000939641 -0.002884399 -0.000526757 0.004125372 0.000000464 0.089843128 0.017366213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.210678530015 -762.211151001818 -0.000472471803 -762.211156065078 -0.000005063261 -762.211157218730 -0.000001153652 -762.211161678085 -0.000004459355 -762.211239296637 -0.000077618552 -762.211239656243 -0.000000359605 -762.211239349142 0.000000307100 -762.211239858782 -0.000000509640 -762.211239885997 -0.000000027215 -762.211239887761 -0.000000001764 -762.211239887889 -0.000000000128 -762.211239887918 -0.000000000029 -762.211239887928 -0.000000000010 -762.211239888 14 7.582350140158e+02 -4.406227922965e+03 1.568067820236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15941 0.83089 0.83366 0.73678 0.91025 1.20403 0.89524 0.05961 0.38193 0.03545 1.15906 0.83120 0.81882 0.75807 0.98619 0.98026 1.17590 0.13148 0.07293 0.46739 1.16042 0.82964 0.94817 0.77444 0.79970 1.05943 0.85032 0.21185 0.16180 0.24305 1.16040 0.82964 0.94561 0.77932 0.95397 0.91196 0.84849 0.17956 0.19845 0.24716 1.17439 0.81377 0.71988 0.61999 0.84921 0.82243 0.88752 -0.03787 -0.03774 -0.00934 1.17430 0.81406 0.72270 0.66383 0.86504 0.92666 0.86735 0.06328 0.19837 0.16493 1.17430 0.81406 0.72269 0.66384 0.86502 0.92665 0.86740 0.06324 0.19835 0.16499 1.17432 0.81417 0.72821 0.65737 0.86993 0.92238 0.84165 0.08038 0.22715 0.10389 1.17432 0.81417 0.72821 0.65738 0.86997 0.92243 0.84156 0.08042 0.22720 0.10380 1.17424 0.81397 0.73735 0.39630 0.90945 0.85050 0.87239 -0.19344 -0.03136 0.25439 1.17423 0.81402 0.73572 0.41525 0.87075 0.89024 0.87388 -0.07005 -0.18048 0.25769 1.17441 0.81390 0.75988 0.38042 0.94746 0.81686 0.78338 0.00146 0.01918 0.19884 1.17442 0.81392 0.76127 0.37374 0.86783 0.89520 0.78083 0.07599 -0.05461 0.20123 1.17429 0.81430 0.73544 0.68437 0.79262 0.93620 0.94782 0.08582 0.21925 0.22819 1.17415 0.81428 0.72168 0.72814 0.87077 0.94596 0.92959 0.15847 0.24396 0.19682 1.17415 0.81429 0.72142 0.72803 0.95534 0.86230 0.92906 0.25981 0.14131 0.19629 1.17458 0.81351 0.78222 0.36622 0.78178 0.95658 0.79174 0.29123 0.15282 0.22015 1.17459 0.81348 0.78304 0.37837 0.88604 0.84897 0.79196 0.23419 0.21135 0.21741 0.51159 0.24428 0.51259 0.27646 0.51259 0.27646 0.51159 0.24428 0.51254 0.26378 0.51597 0.26514 0.51597 0.26513 0.51254 0.26376 0.49678 0.18595 0.51340 0.26480 0.50832 0.29561 0.51340 0.26480 0.50537 0.25438 0.50599 0.20647 0.50537 0.25437 0.50536 0.25447 0.50536 0.25446 0.50597 0.20550 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 N N N N 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 -0.047230 -0.381299 -0.038808 -0.054562 0.197739 -0.460527 -0.460559 -0.419460 -0.419469 0.216209 0.218753 0.104202 0.110169 -0.618305 -0.783817 -0.782002 -0.330834 -0.339409 0.244130 0.210951 0.210959 0.244137 0.223681 0.218889 0.218894 0.223698 0.317266 0.221799 0.196074 0.221800 0.240245 0.287536 0.240260 0.240176 0.240182 0.288536 0.00000 2.17537863e+00 -1.44342325e+00 1.41489756e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5293 -3.6688 0.0004 6.6357 -88.7785 -131.1803 -105.4741 -19.3771 0.0018 -0.0043 19.6992 -22.7027 3.0035 -19.3771 0.0018 -0.0043 81.6789 -67.7498 -0.2410 36.7152 -0.4077 -0.0686 -2.9297 5.0568 -0.0991 -0.0027 -3080.3993 -2558.3897 -422.6299 -73.3376 0.2295 -197.5586 -0.1570 0.1722 -0.0810 -987.2439 -625.0125 -431.7671 -0.0487 0.0894 -4.3684 0 -762.2112399 3.729E-9 6.314E-5 14.6458574,-16.8788966,2.2330393,-14.4064222,0.0013571,-0.0032132 C01 [X(C14H18N4)] 2.1753786 -1.4434233 0.0001415 @ 0.000160771 -0.000188179 -0.000000488 0.000049070 -0.000046347 0.000000492 0.000024778 -0.000030310 0.000000568 0.000111417 0.000030005 -0.000009748 -0.000099456 -0.000017719 -0.000000061 -0.000006148 0.000032820 -0.000107425 -0.000005890 0.000033115 0.000107056 0.000013152 0.000028728 -0.000024497 0.000013918 0.000030087 0.000025681 -0.000135739 -0.000078980 0.000000868 0.000104859 0.000187681 -0.000007383 0.000021803 0.000049401 0.000000085 -0.000004584 -0.000063887 -0.000001631 0.000027108 -0.000032412 -0.000000064 -0.000117738 -0.000133306 0.000000050 0.000050338 0.000137251 -0.000000426 -0.000173021 0.000034869 -0.000001327 -0.000249032 0.000062449 0.000017868 0.000080130 0.000009319 -0.000019116 -0.000009455 -0.000051782 0.000053541 -0.000009374 -0.000051846 -0.000053587 0.000080175 0.000009420 0.000019165 0.000011188 -0.000043228 -0.000022852 0.000055690 0.000044592 0.000093841 0.000055744 0.000044298 -0.000094159 0.000011542 -0.000045829 0.000022948 -0.000026039 0.000005377 0.000000381 -0.000043997 0.000032832 0.000012198 0.000041236 -0.000001724 0.000000006 -0.000043992 0.000032838 -0.000012255 0.000000841 0.000004471 0.000033995 0.000027124 0.000061739 -0.000000063 0.000000931 0.000004366 -0.000033885 -0.000002320 -0.000014050 0.000036560 -0.000002207 -0.000014161 -0.000036477 -0.000012824 -0.000061899 0.000000140 224.1765999999999 AuxInfo=1/0/N:15,16,14,6,7,8,9,17,18,12,13,10,11,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:36NNN1N1CCCCCC3C3C3C3CCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s5;s5;s2s10;s2s11;s1;s12;s13;s3s10;s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000280701 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:15,16,14,6,7,8,9,17,18,12,13,10,11,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:36NNN1N1CCCCCC3C3C3C3CCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s5;s5;s2s10;s2s11;s1;s12;s13;s3s10;s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31803.inp" -scrdir="/scratch/" chk=000280701-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 000280701 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 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000362 0.000091 0.016269 0.004408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.644765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.7138658872 216 504 216 65 65 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 36 36 36 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 0 224.1765999999999 AuxInfo=1/0/N:15,16,14,6,7,8,9,17,18,12,13,10,11,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:36NNN1N1CCCCCC3C3C3C3CCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s5;s5;s2s10;s2s11;s1;s12;s13;s3s10;s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.940238 0.000000 5.003031 4.844459 0.000000 4.139394 4.813659 7.281419 0.000000 3.013338 2.960030 3.613045 3.680825 0.000000 2.491282 4.082544 3.816471 4.024825 1.570266 0.000000 2.491301 4.082968 3.816143 4.024646 1.570265 2.543335 0.000000 1.482450 5.324015 4.999607 3.659892 2.621274 1.542412 2.934699 0.000000 1.482451 5.324373 4.999324 3.659794 2.621300 2.934711 1.542411 2.450901 0.000000 4.298819 2.400014 2.631933 5.047866 1.555229 2.532425 2.532449 3.925591 3.925614 0.000000 3.902934 2.413341 5.008506 2.632009 1.554568 2.588476 2.588503 3.312396 3.312481 2.521562 0.000000 5.562704 1.398114 3.500947 5.481676 2.604500 3.649264 3.649551 5.065049 5.065270 1.380322 2.856302 0.000000 5.270119 1.397297 5.469104 3.455710 2.597254 3.683756 3.684043 4.617019 4.617303 2.837969 1.385793 2.456186 0.000000 1.476093 7.300909 6.360388 4.654003 4.432569 3.815172 3.815185 2.453042 2.453038 5.769900 5.111273 7.013352 6.497065 0.000000 6.865815 2.458098 3.657116 6.974824 4.021171 4.919261 4.919541 6.403386 6.403605 2.567599 4.359303 1.510763 3.782147 8.337491 0.000000 6.401048 2.449032 6.967423 3.562171 4.017961 4.977853 4.978133 5.699968 5.700279 4.340906 2.572671 3.776398 1.512002 7.471040 4.885089 0.000000 4.512235 3.696947 1.199855 6.226735 2.549212 3.024592 3.024380 4.351714 4.351550 1.432090 3.852129 2.410316 4.269408 5.959625 2.922994 5.769188 0.000000 3.788950 3.689576 6.197376 1.200586 2.585711 3.168174 3.167942 3.228217 3.228084 3.871880 1.431923 4.285128 2.391227 4.662803 5.782951 2.886872 5.102208 0.000000 2.750275 4.599640 3.024319 5.097591 2.174941 1.106793 2.852407 2.149742 3.358763 2.599574 3.502570 3.841220 4.483235 4.070407 4.876949 5.873865 2.521034 4.226230 0.000000 3.446003 3.934068 4.339562 4.144907 2.201986 1.106349 3.504515 2.183858 3.927482 2.868900 2.729333 3.668360 3.558539 4.627247 4.876542 4.718138 3.506357 3.308394 1.786226 0.000000 3.446008 3.934832 4.339105 4.144574 2.201988 3.504513 1.106348 3.927441 2.183847 2.868962 2.729364 3.668874 3.559044 4.627241 4.877058 4.718632 3.506079 3.307986 3.873632 4.347682 0.000000 2.750346 4.600006 3.023860 5.097449 2.174934 2.852431 1.106791 3.358823 2.149730 2.599570 3.502580 3.841474 4.483462 4.070474 4.877208 5.874095 2.520738 4.226047 2.717418 3.873640 1.786217 0.000000 2.161250 5.341518 5.906310 2.760993 2.979878 2.203488 3.398162 1.116900 2.774278 4.421007 3.117438 5.374255 4.392361 2.759358 6.803276 5.226474 5.119050 2.597383 3.087568 2.500493 4.206196 4.084543 0.000000 2.107556 6.152344 5.362453 4.536559 3.549280 2.162393 3.919832 1.106891 3.394966 4.663046 4.291722 5.810567 5.524078 2.645604 7.050550 6.586717 4.886143 4.206175 2.412860 2.520373 4.962319 4.152462 1.784981 0.000000 2.107552 6.152848 5.361932 4.536460 3.549283 3.919803 2.162381 3.394962 1.106892 4.663032 4.291827 5.810855 5.524473 2.645625 7.050840 6.587180 4.885829 4.206018 4.152331 4.962322 2.520388 2.412786 3.774282 4.202769 0.000000 2.161238 5.341988 5.906095 2.760911 2.979978 3.398259 2.203491 2.774306 1.116894 4.421100 3.117625 5.374558 4.392770 2.759304 6.803573 5.226924 5.118955 2.597288 4.084562 4.206350 2.500449 3.087551 2.631374 3.774282 1.784975 0.000000 6.954861 1.019846 5.580313 5.524587 3.979872 5.061546 5.062025 6.308463 6.308880 3.313383 3.323952 2.087606 2.086059 8.303516 2.574506 2.558240 4.495901 4.476755 5.557178 4.816258 4.817132 5.557606 6.272840 7.113834 7.114443 6.273377 0.000000 2.120250 7.894125 6.613972 5.375262 5.014156 4.080447 4.604211 2.686558 3.405990 6.262697 5.775149 7.534699 7.146065 1.104967 8.805117 8.147160 6.325649 5.379552 4.185771 4.766729 5.522431 4.730880 3.094386 2.399338 3.643234 3.778993 8.898130 0.000000 2.176230 7.440127 7.178394 4.069888 4.759486 4.241768 4.241748 2.790392 2.790375 6.227916 5.102749 7.360594 6.462503 1.119262 8.770006 7.238296 6.637106 4.354341 4.735433 4.917227 4.917166 4.735462 2.629417 3.077180 3.077203 2.629343 8.406244 1.800302 0.000000 2.120251 7.894307 6.613806 5.375231 5.014170 4.604188 4.080481 3.405992 2.686566 6.262707 5.775194 7.534809 7.146208 1.104966 8.805233 8.147331 6.325561 5.379508 4.730779 5.522425 4.766764 4.185836 3.779042 3.643215 2.399373 3.094332 8.898352 1.788387 1.800300 0.000000 7.513069 2.761565 4.370583 7.373771 4.649421 5.345065 5.755127 6.861591 7.174119 3.288698 4.827065 2.169030 4.097884 8.971094 1.107026 5.020030 3.685213 6.208585 5.335304 5.074980 5.791092 5.773068 7.198962 7.419544 7.910177 7.519027 2.623172 9.363085 9.364615 9.532480 0.000000 6.837737 3.392001 2.885308 7.565033 4.256519 4.994226 4.994459 6.481625 6.481793 2.702164 4.936147 2.163414 4.608765 8.310391 1.099411 5.840938 2.473968 6.364680 4.707628 5.063351 5.063782 4.707852 7.045423 7.038912 7.039120 7.045658 3.648126 8.711585 8.871453 8.711673 1.785297 0.000000 7.513155 2.761680 4.370362 7.373691 4.649390 5.754863 5.345384 7.173943 6.861891 3.288595 4.826999 2.169031 4.097889 8.971204 1.107025 5.020037 3.685030 6.208469 5.772839 5.790576 5.075546 5.335613 7.518744 7.909940 7.419961 7.199321 2.623380 9.532476 9.364705 9.363340 1.788417 1.785295 0.000000 7.087147 2.747354 7.372485 4.273602 4.643073 5.396165 5.802614 6.205435 6.549401 4.803426 3.292752 4.085192 2.168329 8.167403 5.013314 1.107019 6.194153 3.650127 6.259799 4.919114 5.654954 6.636868 5.723834 6.976474 7.496289 6.121566 2.600659 8.743290 7.941288 8.924496 4.900937 6.014009 5.217052 0.000000 7.087314 2.747403 7.372343 4.273566 4.643075 5.802375 5.396551 6.549207 6.205918 4.803346 3.292699 4.085144 2.168331 8.167613 5.013236 1.107019 6.194034 3.650012 6.636672 5.654462 4.919737 6.260128 6.121228 7.495950 6.977160 5.724450 2.600753 8.924529 7.941495 8.743705 5.216942 6.013943 4.900863 1.788305 0.000000 6.196523 3.387744 7.547495 2.774066 4.263208 5.084693 5.084886 5.513386 5.513641 4.927889 2.710440 4.610768 2.167775 7.094776 5.845783 1.098964 6.352376 2.437490 6.088769 4.862021 4.862345 6.088924 4.856773 6.400438 6.400830 4.857164 3.633928 7.790222 6.710840 7.790369 6.024284 6.742290 6.024267 1.784941 1.784940 0.000000 C14H18N4 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 0 224.1765999999999 AuxInfo=1/0/N:15,16,14,6,7,8,9,17,18,12,13,10,11,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:36NNN1N1CCCCCC3C3C3C3CCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s5;s5;s2s10;s2s11;s1;s12;s13;s3s10;s4s11;s6;s6;s7;s7;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5755937 0.3783376 0.2522916 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9647 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.39D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -761.914457990897 -761.930406311402 -0.015948320505 -761.928584264816 0.001822046585 -761.999104123760 -0.070519858944 -762.071239843780 -0.072135720020 -762.137173380868 -0.065933537088 -762.198474291444 -0.061300910576 -762.209341755762 -0.010867464318 -762.211270444106 -0.001928688343 -762.211335709828 -0.000065265722 -762.211345035802 -0.000009325974 -762.211347979286 -0.000002943485 -762.211269162933 0.000078816354 -762.211269247722 -0.000000084789 -762.211269413846 -0.000000166124 -762.211269554159 -0.000000140313 -762.211269650835 -0.000000096676 -762.211269653919 -0.000000003084 -762.211269654141 -0.000000000222 -762.211269654209 -0.000000000068 -762.211269654219 -0.000000000010 -762.211269654 21 7.582349305724e+02 -4.406227885146e+03 1.568067819033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754402. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 4.53D+02 1.40D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 3.64D+02 6.11D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 2.49D+00 1.51D-01. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 2.41D-03 4.60D-03. 68 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 3.06D-07 5.61D-05. 10 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 3.86D-11 7.24D-07. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 2.63D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 512 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.611 3.847 200.238 0.005 -0.004 115.164 391.119 8.124 410.852 -0.003 -0.005 191.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2844.700S 2018-03-24T13:54:59.000+01:00 -14.06893 -14.00861 -14.00812 -13.97946 -9.98795 -9.98674 -9.95037 -9.94740 -9.94674 -9.94512 -9.94465 -9.92546 -9.92526 -9.91012 -9.91011 -9.90094 -9.89458 -9.89458 -0.92096 -0.83711 -0.83239 -0.83003 -0.77340 -0.77005 -0.70493 -0.67902 -0.67543 -0.67387 -0.61744 -0.59781 -0.57771 -0.56500 -0.55381 -0.50718 -0.48312 -0.46454 -0.44218 -0.43030 -0.42836 -0.41581 -0.41005 -0.40388 -0.39843 -0.38892 -0.38678 -0.37994 -0.36778 -0.35082 -0.34928 -0.34144 -0.33920 -0.33245 -0.31910 -0.31657 -0.31192 -0.30107 -0.29859 -0.29624 -0.29549 -0.28047 -0.27977 -0.27295 -0.24143 -0.18960 -0.15371 -0.08792 -0.03545 -0.02603 -0.00808 0.02042 0.04614 0.06079 0.06871 0.07888 0.08245 0.08759 0.09902 0.10149 0.11347 0.11612 0.12835 0.13060 0.13292 0.13787 0.14104 0.14169 0.15704 0.16010 0.16262 0.16848 0.17061 0.17204 0.18222 0.18594 0.18654 0.20164 0.20311 0.20641 0.20926 0.22117 0.22283 0.22865 0.22878 0.23401 0.24073 0.25636 0.25872 0.27553 0.28192 0.28432 0.28708 0.29372 0.31098 0.31214 0.32143 0.32817 0.34034 0.34446 0.35010 0.36102 0.36188 0.36784 0.37172 0.38448 0.40676 0.42068 0.42094 0.42570 0.44423 0.44503 0.44642 0.45555 0.45925 0.46109 0.47881 0.49211 0.50703 0.53175 0.54095 0.54508 0.54736 0.56301 0.56596 0.57191 0.58132 0.59548 0.60598 0.64566 0.65361 0.67247 0.67408 0.70674 0.72970 0.73915 0.75580 0.80408 0.81870 0.81917 0.83986 0.86016 0.86729 0.87852 0.89236 0.89595 0.92647 0.95060 0.97223 0.97498 1.00742 1.02380 1.02642 1.04597 1.05005 1.05283 1.05839 1.08049 1.08572 1.08705 1.11177 1.12122 1.14895 1.15637 1.17656 1.18746 1.19710 1.22202 1.23483 1.24458 1.24886 1.27430 1.29022 1.33891 1.38046 1.41185 1.43936 1.47108 1.47891 1.59747 22.34747 22.46847 22.53911 22.59135 22.60046 22.60349 22.61463 22.61939 22.64586 22.66587 22.69069 22.71925 22.73195 22.76194 31.47610 31.51093 31.52148 31.54911 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 N N N N 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 -0.047247 -0.381195 -0.038815 -0.054534 0.198439 -0.460764 -0.460797 -0.419521 -0.419529 0.216013 0.218521 0.104332 0.110043 -0.618310 -0.783813 -0.782005 -0.330773 -0.339508 0.244145 0.210969 0.210978 0.244152 0.223759 0.218914 0.218919 0.223776 0.317258 0.221797 0.196090 0.221799 0.240229 0.287522 0.240244 0.240186 0.240193 0.288534 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 N N N N C C C C C C C C C C C C C C -0.047247 -0.063937 -0.038815 -0.054534 0.198439 -0.005650 -0.005667 0.023152 0.023166 0.216013 0.218521 0.104332 0.110043 0.021376 -0.015818 -0.013092 -0.330773 -0.339508 0.00000 -2.30113912e+00 1.23223703e+00 1.42838967e-04 2.12611429e+02 3.84717820e+00 2.00237509e+02 5.22991034e-03 -4.17126158e-03 1.15163823e+02 -12.6468 -0.0009 -0.0002 0.0004 6.2132 10.1885 12.8781 60.9216 63.9265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.3286 60.9214 63.8885 85.9971 102.0658 129.8730 130.8964 150.7676 157.4444 194.9915 196.7300 215.4550 241.8567 252.6813 286.4750 291.2185 316.1938 340.5853 369.3156 392.4996 403.3311 415.0009 429.6589 474.2756 482.6259 501.3649 505.7481 542.9023 545.4684 578.1002 640.2986 645.0647 659.7646 668.2413 737.6735 797.0299 825.0999 852.2363 922.1385 951.5572 990.9031 1004.2313 1026.7072 1037.9716 1044.6467 1044.9597 1046.2723 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