Gaussian 09 GINC-KIMIK2021 CBGUSER 000238279 EM64L-G09RevD.01 11-Jan-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 200.14859999999993 0 1 AuxInfo=1/0/N:9,7,8,16,14,15,12,13,10,5,4,11,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7335.inp" -scrdir="/scratch/" chk=000238279.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238279 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 16 16 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 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 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 (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 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 4 6 5 6 4 5 7 8 9 17 18 19 10 20 21 22 23 24 25 26 27 28 29 11 30 31 12 13 14 32 15 33 16 34 16 35 36 1.4565 1.4327 1.4413 1.4321 1.5594 1.5521 1.5338 1.53 1.5203 1.1135 1.1046 1.102 1.5308 1.1098 1.0964 1.0945 1.0964 1.093 1.094 1.1045 1.0995 1.0973 1.0942 1.5056 1.1135 1.1105 1.4045 1.4023 1.3954 1.0931 1.3985 1.0873 1.3998 1.088 1.3975 1.0882 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 7 1 1 1 3 3 9 2 2 2 3 3 18 1 1 1 2 2 10 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 6 6 6 11 11 30 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 5 7 8 7 8 8 3 9 17 9 17 17 3 18 19 18 19 19 2 10 20 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 114.8838 114.0928 106.5602 109.7554 111.4697 108.912 109.0598 110.9528 109.1653 103.0931 107.3317 115.5763 110.1282 111.0186 110.6632 101.9573 109.0918 112.3524 112.5649 109.6716 110.2752 107.0503 109.0773 107.0992 109.395 113.8948 111.1964 112.4748 111.2098 107.4714 106.681 107.5286 112.2935 111.9356 109.6199 107.7358 107.8555 107.1864 110.9012 110.8391 111.798 106.4419 108.1925 108.4705 114.3048 108.1827 108.1746 108.89 110.6013 106.3656 120.0199 120.2918 119.6703 120.0929 119.1404 120.7535 119.9497 120.2958 119.7511 120.2057 119.8843 119.91 120.3045 119.7201 119.9753 119.7746 120.084 120.1411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 3 3 3 17 17 17 1 1 1 2 2 2 20 20 20 6 6 30 30 31 31 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 9 17 2 10 20 3 18 19 1 10 20 1 9 17 1 9 17 1 9 17 2 18 19 2 18 19 2 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 57.6026 -179.0251 -61.745 -56.284 -172.4616 63.8714 -57.802 -177.4936 66.5667 55.7714 171.9185 -64.1924 -54.5754 -170.1841 63.0236 -172.3556 72.0356 -54.7566 64.3087 -51.3 -178.0923 55.4215 168.6558 -66.9404 173.7569 -73.0087 51.395 -65.0249 48.2095 172.6133 -65.2716 55.3201 175.9949 178.4218 -60.9865 59.6883 58.3673 178.959 -60.3662 62.5088 -176.1558 -57.3569 179.8909 -58.7736 60.0252 -60.1427 61.1928 179.9916 -51.9419 66.0632 -172.7835 67.0698 -174.9251 -53.7719 -166.5885 -48.5834 72.5698 66.4591 -55.0236 -169.8566 -51.8071 -173.2898 71.8772 -172.891 65.6263 -49.2067 -62.206 119.3421 58.8864 -119.5655 175.4235 -3.0284 -178.0898 3.2197 0.3718 -178.3187 178.0435 -2.6321 -0.4138 178.9106 0.0266 -179.9604 178.6957 -1.2913 0.0584 179.9118 -179.2697 0.5836 -0.383 179.8291 179.6041 -0.1838 0.3405 -179.8717 -179.5125 0.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 46756 LenC2= 8747 LenP2D= 29115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.41D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00059 0.00211 0.00303 0.00396 0.00565 0.00828 0.01429 0.01618 0.01904 0.02083 0.02098 0.02106 0.02116 0.02123 0.02149 0.02197 0.03298 0.03789 0.04091 0.04439 0.04636 0.05170 0.05312 0.05380 0.05485 0.05537 0.05542 0.05561 0.05566 0.05626 0.05761 0.06446 0.06956 0.08354 0.09245 0.09595 0.09738 0.11498 0.12222 0.12839 0.14107 0.15244 0.15318 0.15566 0.15776 0.15931 0.15957 0.15983 0.15996 0.16002 0.16002 0.16014 0.16015 0.16032 0.16049 0.16066 0.17654 0.18769 0.19805 0.20837 0.21654 0.22044 0.23555 0.23912 0.25629 0.26762 0.28667 0.29267 0.29398 0.30620 0.32026 0.32192 0.32479 0.32533 0.32950 0.33139 0.33166 0.33306 0.33652 0.33867 0.34001 0.34096 0.34147 0.34301 0.34335 0.34423 0.34493 0.34688 0.35031 0.35093 0.35139 0.35189 0.35845 0.37931 0.38939 0.41582 0.41649 0.44866 0.45843 0.45865 0.47411 RFO step: Lambda=-1.74949652D-09. 1 2 3 0.00290159 0.00000528 0.00000000 0.00000319 0.00000000 0.00000000 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 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 2.81277 2.75515 2.78492 2.76397 2.95886 2.93992 2.92584 2.92243 2.88972 2.11331 2.08437 2.10774 2.90037 2.11694 2.08688 2.09306 2.09107 2.08802 2.09085 2.08422 2.08395 2.08545 2.08610 2.87661 2.08815 2.08901 2.67892 2.68014 2.67118 2.07156 2.67005 2.07044 2.67231 2.07157 2.67314 2.07162 2.07148 1.94814 1.92420 1.85048 1.92351 1.95247 1.88151 1.91648 1.93616 1.91659 1.84393 1.88109 2.03354 1.87028 1.91380 1.95772 1.83777 1.90841 1.93842 1.91541 1.90416 1.95404 1.89845 1.89011 1.89653 1.88331 1.94199 1.94213 1.95077 1.92759 1.88570 1.87399 1.88073 1.94312 1.92355 1.93314 1.87807 1.89564 1.88856 1.93261 1.91440 1.94022 1.88298 1.90140 1.89083 1.99556 1.86614 1.86275 1.92726 1.92894 1.87806 2.10668 2.10606 2.07044 2.10858 2.08142 2.09310 2.10750 2.08001 2.09555 2.09653 2.09203 2.09462 2.09765 2.09151 2.09402 2.08566 2.09873 2.09880 1.02780 -3.04897 -1.00399 -1.03516 -3.13126 1.03909 -1.01999 -3.13038 1.10902 1.01288 3.11009 -1.06539 -0.97636 -3.07092 1.06222 -3.00798 1.18064 -0.96940 1.11244 -0.98212 -3.13216 0.99362 3.04489 -1.13139 3.05339 -1.17853 0.92837 -1.11858 0.93269 3.03959 -1.22057 0.88940 2.98306 3.05047 -1.12274 0.97092 0.95160 3.06157 -1.12795 1.12695 -3.07359 -0.98425 -3.10665 -1.02401 1.06534 -1.02870 1.05395 -3.13989 -1.02980 1.04645 3.13720 1.10326 -3.10367 -1.01292 -3.05258 -0.97633 1.11442 1.05051 -1.08827 -3.09422 -1.08086 3.06354 1.05760 3.13121 0.99242 -1.01352 -1.65498 1.48293 0.45020 -2.69508 2.52619 -0.61909 3.14017 0.01252 0.00219 -3.12546 -3.13985 -0.01512 -0.00187 3.12286 0.00031 3.14156 3.12786 -0.01407 -0.00095 -3.14154 -3.12552 0.01707 -0.00314 3.13781 3.13879 -0.00344 0.00346 -3.13749 -3.13913 0.00310 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 0.00000 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 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0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00001 0.00010 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00007 0.00008 0.00008 -0.00006 0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00004 0.00003 -0.00006 0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00008 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00007 -0.00005 -0.00009 -0.00005 -0.00004 -0.00007 -0.00004 -0.00006 -0.00010 -0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00011 -0.00010 -0.00010 -0.00009 -0.00008 -0.00009 -0.00007 -0.00007 -0.00007 -0.00017 -0.00017 -0.00018 -0.00018 -0.00018 -0.00020 -0.00019 -0.00020 -0.00021 0.00006 0.00009 0.00009 0.00009 0.00013 0.00013 0.00005 0.00009 0.00009 0.00091 0.00089 0.00087 0.00091 0.00089 0.00087 0.00078 0.00076 0.00075 0.00403 0.00400 0.00396 0.00394 0.00399 0.00397 -0.00009 -0.00003 -0.00007 0.00000 0.00008 0.00015 0.00006 0.00013 0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00002 -0.00008 -0.00009 0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00001 2.81276 2.75526 2.78492 2.76385 2.95885 2.93992 2.92584 2.92243 2.88972 2.11331 2.08437 2.10774 2.90038 2.11694 2.08688 2.09306 2.09107 2.08803 2.09085 2.08422 2.08395 2.08545 2.08610 2.87660 2.08816 2.08899 2.67895 2.68011 2.67116 2.07154 2.67007 2.07047 2.67233 2.07157 2.67312 2.07162 2.07148 1.94809 1.92424 1.85046 1.92352 1.95250 1.88150 1.91647 1.93616 1.91661 1.84396 1.88109 2.03351 1.87027 1.91379 1.95770 1.83776 1.90843 1.93844 1.91540 1.90417 1.95404 1.89844 1.89001 1.89654 1.88341 1.94200 1.94215 1.95077 1.92758 1.88570 1.87398 1.88073 1.94313 1.92354 1.93314 1.87806 1.89565 1.88855 1.93261 1.91443 1.94020 1.88300 1.90138 1.89083 1.99552 1.86607 1.86283 1.92733 1.92889 1.87807 2.10671 2.10604 2.07044 2.10855 2.08140 2.09315 2.10753 2.08004 2.09548 2.09656 2.09202 2.09460 2.09762 2.09153 2.09404 2.08566 2.09873 2.09880 1.02780 -3.04897 -1.00399 -1.03514 -3.13123 1.03917 -1.02001 -3.13040 1.10898 1.01289 3.11009 -1.06531 -0.97641 -3.07101 1.06218 -3.00802 1.18057 -0.96944 1.11238 -0.98221 -3.13222 0.99362 3.04487 -1.13139 3.05338 -1.17855 0.92837 -1.11859 0.93266 3.03958 -1.22068 0.88930 2.98296 3.05038 -1.12282 0.97084 0.95153 3.06151 -1.12802 1.12678 -3.07376 -0.98443 -3.10683 -1.02419 1.06514 -1.02889 1.05375 -3.14010 -1.02975 1.04655 3.13730 1.10335 -3.10354 -1.01279 -3.05254 -0.97624 1.11451 1.05142 -1.08738 -3.09334 -1.07995 3.06443 1.05847 3.13199 0.99319 -1.01278 -1.65095 1.48693 0.45416 -2.69114 2.53018 -0.61512 3.14008 0.01249 0.00212 -3.12547 -3.13977 -0.01498 -0.00181 3.12298 0.00034 3.14157 3.12783 -0.01413 -0.00096 -3.14156 -3.12560 0.01698 -0.00312 3.13780 3.13883 -0.00343 0.00343 -3.13749 -3.13916 0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.012325 0.002902 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.344873e-08 Optimization completed on the basis of negligible forces. -- 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 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 4 6 5 6 4 5 7 8 9 17 18 19 10 20 21 22 23 24 25 26 27 28 29 11 30 31 12 13 14 32 15 33 16 34 16 35 36 1.4885 1.458 1.4737 1.4626 1.5658 1.5557 1.5483 1.5465 1.5292 1.1183 1.103 1.1154 1.5348 1.1202 1.1043 1.1076 1.1065 1.1049 1.1064 1.1029 1.1028 1.1036 1.1039 1.5222 1.105 1.1055 1.4176 1.4183 1.4135 1.0962 1.4129 1.0956 1.4141 1.0962 1.4146 1.0963 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 4 4 4 5 5 7 1 1 1 3 3 9 2 2 2 3 3 18 1 1 1 2 2 10 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 6 6 6 11 11 30 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 5 7 8 7 8 8 3 9 17 9 17 17 3 18 19 18 19 19 2 10 20 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 111.6202 110.2484 106.0245 110.2091 111.8685 107.8025 109.8063 110.9338 109.8123 105.6491 107.7788 116.5132 107.1594 109.6527 112.1692 105.2964 109.344 111.0635 109.7448 109.1002 111.9583 108.7733 108.2953 108.6634 107.9058 111.268 111.2759 111.771 110.4426 108.0428 107.3717 107.7581 111.3324 110.2113 110.7609 107.6055 108.6123 108.2063 110.7306 109.6873 111.1665 107.887 108.9421 108.3363 114.3372 106.9221 106.7277 110.4236 110.5203 107.6047 120.7037 120.6686 118.6274 120.813 119.2566 119.9256 120.7508 119.1761 120.0661 120.1225 119.8647 120.0128 120.1867 119.8347 119.9785 119.4992 120.2482 120.2525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 3 3 3 17 17 17 1 1 1 2 2 2 20 20 20 6 6 30 30 31 31 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 9 17 2 10 20 3 18 19 1 10 20 1 9 17 1 9 17 1 9 17 2 18 19 2 18 19 2 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 58.8886 -174.693 -57.5247 -59.3105 -179.4077 59.5352 -58.4411 -179.3577 63.542 58.0336 178.195 -61.0421 -55.9414 -175.9507 60.861 -172.3448 67.6459 -55.5424 63.7381 -56.2712 -179.4595 56.9303 174.4594 -64.824 174.9461 -67.5247 53.1918 -64.0898 53.4393 174.1559 -69.9337 50.9589 170.9169 174.7791 -64.3283 55.6297 54.5227 175.4153 -64.6267 64.5694 -176.1039 -56.3932 -177.9981 -58.6714 61.0393 -58.9401 60.3867 -179.9026 -59.0035 59.9574 179.7486 63.2121 -177.827 -58.0359 -174.9002 -55.9393 63.8518 60.1899 -62.3534 -177.2855 -61.9287 175.528 60.5959 179.4049 56.8616 -58.0705 -94.8232 84.9655 25.7946 -154.4166 144.7399 -35.4713 179.9183 0.7173 0.1253 -179.0758 -179.9001 -0.8666 -0.107 178.9266 0.0177 179.998 179.2134 -0.8063 -0.0544 -179.997 -179.0793 0.9781 -0.1801 179.7833 179.8397 -0.1969 0.1983 -179.7651 -179.8592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 200.14859999999993 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85937 0.93840 0.91788 1.07182 1.06207 1.30988 0.27173 0.24096 0.46560 1.13231 0.85938 0.94164 0.89721 1.08644 1.29560 1.06282 0.28628 0.44593 0.21664 1.17434 0.81404 0.72914 0.44936 0.87187 0.85909 0.85781 -0.03835 -0.02486 -0.02913 1.17447 0.81396 0.74319 0.56000 0.73694 0.91269 0.89205 0.02179 0.06999 0.08708 1.17440 0.81403 0.74468 0.62937 0.75447 0.91453 0.92628 0.09874 0.11881 0.22995 1.17454 0.81401 0.76682 0.49522 0.94594 0.75148 0.79803 0.07988 0.06699 0.06674 1.17421 0.81426 0.72347 0.71169 0.87750 0.92732 0.92239 0.14322 0.24309 0.23580 1.17419 0.81423 0.72086 0.72484 0.92480 0.91088 0.89695 0.20879 0.19355 0.19006 1.17419 0.81424 0.72569 0.70181 0.93402 0.86645 0.93483 0.24187 0.13908 0.24619 1.17421 0.81409 0.72162 0.71123 0.85719 0.93058 0.91140 0.08258 0.23383 0.18388 1.17438 0.81396 0.75988 0.36123 0.84887 0.91627 0.82955 0.01126 -0.22841 0.00374 1.17436 0.81397 0.75384 0.54014 0.87175 0.91803 0.84168 0.18127 0.11111 0.17403 1.17437 0.81402 0.75373 0.53740 0.85748 0.93072 0.83947 0.15170 0.22290 0.17397 1.17438 0.81411 0.75441 0.51187 0.85343 0.93223 0.83876 0.06451 0.16464 0.13602 1.17439 0.81412 0.75556 0.50656 0.86307 0.91998 0.83918 0.18163 0.01560 0.15912 1.17438 0.81415 0.75464 0.51917 0.86263 0.91454 0.84597 0.15482 0.01386 0.19946 0.51739 0.28253 0.51556 0.25545 0.51887 0.28364 0.52016 0.28108 0.51431 0.26354 0.51555 0.26938 0.51335 0.26411 0.51696 0.26553 0.51487 0.27894 0.50709 0.20526 0.51085 0.24740 0.51196 0.25329 0.51444 0.26985 0.50555 0.27333 0.51033 0.27733 0.51288 0.20241 0.52111 0.24343 0.52092 0.25365 0.52061 0.25512 0.52083 0.25157 2.6355 0.0925 -0.1809 2.6433 -90.5318 -93.3411 -95.1030 -0.8274 -2.6009 -3.2346 2.4602 -0.3492 -2.1110 -0.8274 -2.6009 -3.2346 -20.4519 -3.8525 -12.5515 -17.1010 10.8612 13.3517 -12.3003 7.1120 -4.2960 4.2161 -3489.9062 -883.2491 -779.5035 78.8092 -49.2988 94.3524 27.9468 59.3467 43.5189 -688.9210 -683.7245 -270.8007 6.4813 9.5751 48.0619 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 0 200.14859999999993 AuxInfo=1/0/N:9,7,8,16,14,15,12,13,10,5,4,11,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420688 0.000000 2.499386 2.514446 0.000000 1.488452 2.891056 1.565759 0.000000 2.846063 1.473714 1.555740 2.493349 0.000000 1.457960 1.462632 2.911805 2.437271 2.408968 0.000000 3.858981 3.837587 1.548286 2.554151 2.508065 4.278242 0.000000 3.040566 3.031817 1.546481 2.578188 2.538184 3.601548 2.549465 0.000000 2.404536 4.305130 2.632041 1.529173 3.919324 3.731520 3.196500 3.119071 0.000000 2.433429 2.435504 4.306128 3.781448 3.757064 1.534810 5.753750 4.653435 4.829959 0.000000 2.974818 2.992147 4.674166 4.353848 4.338682 2.568751 6.217229 4.504767 5.166919 1.522235 0.000000 3.297886 4.111009 5.237696 4.684836 5.281280 3.466142 6.760451 4.880078 5.088904 2.555495 1.417624 0.000000 3.976582 3.175147 5.058606 5.156115 4.519319 3.380552 6.561381 4.653959 6.073734 2.555606 1.418271 2.438797 0.000000 4.447975 5.090110 6.057423 5.697096 6.201903 4.706640 7.552603 5.361007 5.933016 3.858101 2.461832 1.413528 2.821367 0.000000 4.972131 4.366718 5.902033 6.090391 5.565142 4.642878 7.373733 5.154727 6.797381 3.857246 2.461117 2.820071 1.412931 2.443516 0.000000 5.174288 5.201123 6.361129 6.333002 6.330312 5.194997 7.839675 5.492965 6.740415 4.371609 2.849375 2.450332 2.450984 1.414128 1.414565 0.000000 2.117224 3.219178 2.176105 1.118314 2.688495 2.650343 2.720956 3.518234 2.176986 4.067474 4.959111 5.410646 5.810094 6.552431 6.885712 7.217557 0.000000 3.833500 2.060608 2.206897 3.477514 1.103002 3.330427 2.820576 2.742937 4.793752 4.495079 4.880713 5.894752 4.745318 6.656488 5.660793 6.559073 3.729559 0.000000 3.257760 2.122456 2.199272 2.759501 1.115369 2.687618 2.684996 3.506103 4.221843 4.098138 4.989432 5.968157 5.297387 7.024228 6.461935 7.245067 2.476471 1.807149 0.000000 2.099043 2.098033 3.281771 2.667200 2.643809 1.120236 4.371571 4.326277 4.010333 2.204063 3.536412 4.416172 4.358147 5.727415 5.681803 6.266625 2.386591 3.627087 2.431482 0.000000 4.277422 4.694042 2.203992 2.894816 3.488255 4.988568 1.104330 2.770858 2.974163 6.413393 6.752753 7.094888 7.160812 7.788833 7.848224 8.147386 3.199006 3.804222 3.739784 5.152739 0.000000 4.105364 4.144327 2.212704 2.750087 2.803562 4.407164 1.107600 3.523427 3.465316 5.938953 6.644764 7.244544 7.102139 8.180257 8.053300 8.555688 2.447610 3.261427 2.516321 4.214719 1.789976 0.000000 4.669899 4.121443 2.195085 3.517360 2.710198 4.876226 1.106544 2.839816 4.238481 6.305434 6.689324 7.347400 6.813180 8.050256 7.564009 8.154928 3.697911 2.569793 2.946810 5.007760 1.781484 1.788529 0.000000 3.506997 4.046191 2.203566 2.880200 3.513033 4.385422 2.805849 1.104935 2.844102 5.404488 5.174876 5.279310 5.436594 5.639000 5.785995 5.886994 3.871022 3.768580 4.367832 5.081154 2.572065 3.809458 3.211693 0.000000 4.010353 3.395667 2.190453 3.536936 2.769742 4.306480 2.800942 1.106431 4.160073 5.319563 5.104252 5.615646 4.961328 5.970317 5.357371 5.854700 4.347887 2.514143 3.765677 5.002187 3.100975 3.838618 2.640784 1.784547 0.000000 2.685110 2.708643 2.194821 2.805317 2.796129 3.177316 3.512929 1.102922 3.392265 3.924654 3.528768 3.864032 3.655181 4.287539 4.098994 4.400380 3.820244 3.076638 3.837847 4.109915 3.795194 4.376584 3.842422 1.793104 1.789741 0.000000 2.642472 4.500360 2.929292 2.179068 4.274717 4.038775 3.670316 2.831592 1.102780 4.935033 4.937393 4.665086 5.762402 5.287708 6.278110 6.070596 3.099469 5.026853 4.815514 4.574672 3.340246 4.201102 4.580838 2.331907 3.888710 2.943242 0.000000 2.635158 4.854638 3.565364 2.166397 4.658745 3.971851 4.148725 4.132428 1.103574 4.890500 5.339648 5.118634 6.433429 6.053114 7.200504 7.038982 2.479525 5.630606 4.820608 4.115761 3.961513 4.216735 5.226043 3.891246 5.201261 4.241050 1.783699 0.000000 3.389764 4.993123 2.897489 2.185423 4.305469 4.593346 2.888566 3.459519 1.103919 5.818594 6.195550 6.164840 7.017935 6.955753 7.722584 7.699763 2.553668 5.076679 4.501936 4.746031 2.372552 3.084925 3.932849 3.013906 4.356207 4.015948 1.795860 1.789700 0.000000 2.660347 3.370757 4.905018 4.045455 4.537250 2.136343 6.290968 5.352358 4.888710 1.105000 2.170753 2.685302 3.429693 4.080671 4.604926 4.868937 4.210497 5.394914 4.731891 2.474065 6.867922 6.369021 6.973346 5.968505 6.142057 4.659323 5.061403 4.697602 5.913139 0.000000 3.367250 2.643429 4.899072 4.562888 4.018248 2.134093 6.271613 5.331568 5.761200 1.105455 2.172320 3.399142 2.726977 4.583741 4.108258 4.870771 4.694447 4.615753 4.226753 2.479145 7.054601 6.381866 6.703023 6.197542 5.844698 4.650337 5.936829 5.852077 6.689646 1.783803 0.000000 3.118451 4.505075 5.359825 4.500202 5.558235 3.544007 6.816629 5.187298 4.708928 2.753311 2.174933 1.096220 3.431820 2.178488 3.916222 3.442677 5.139977 6.323544 6.118364 4.334999 7.076141 7.197941 7.539821 5.462176 6.065380 4.288975 4.367046 4.518671 5.808372 2.465594 3.714540 0.000000 4.298671 2.855558 5.041571 5.335290 4.194163 3.391061 6.458429 4.800659 6.456167 2.751586 2.174153 3.430599 1.095631 3.916904 2.178973 3.443581 5.861202 4.268270 4.895999 4.226779 7.190148 6.937968 6.584787 5.727040 4.945309 3.947191 6.275339 6.883708 7.327252 3.763114 2.543609 4.334983 0.000000 5.057447 6.026950 6.727523 6.243396 7.051950 5.529340 8.168307 5.980071 6.227450 4.732217 3.451549 2.177839 3.917582 1.096227 3.438681 2.179972 7.122528 7.552607 7.864648 6.512403 8.279810 8.806237 8.729363 6.077532 6.648912 4.960933 5.492704 6.246885 7.230168 4.775532 5.527229 2.506310 5.013104 0.000000 5.862418 4.915324 6.477762 6.872794 6.033942 5.433188 7.872828 5.648716 7.639652 4.731462 3.450975 3.916314 2.177001 3.438405 1.096254 2.180018 7.662084 5.935633 6.954999 6.441562 8.379566 8.596208 7.918646 6.318987 5.644613 4.669273 7.110120 8.129246 8.503423 5.559774 4.816922 5.012456 2.507280 4.346947 0.000000 6.165169 6.192931 7.209715 7.252167 7.252218 6.258319 8.637004 6.191045 7.549603 5.467786 3.945552 3.444769 3.445143 2.182459 2.182899 1.096181 8.186707 7.399811 8.213069 7.341745 8.873733 9.420040 8.901593 6.484432 6.465250 5.135280 6.782818 7.873478 8.466985 5.944428 5.946131 4.349477 4.350385 2.514655 2.514608 0.000000 0.9387458 0.3223205 0.3150522 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= 198 198 198 198 198 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 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 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 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= 9316 NPrTT= 46756 LenC2= 8705 LenP2D= 28754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.11D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 199 199 199 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.661690004206 -694.766112606253 -0.104422602047 -694.982312836922 -0.216200230669 -694.987425598913 -0.005112761991 -694.992429769233 -0.005004170320 -694.992758353980 -0.000328584747 -694.992786706624 -0.000028352643 -694.992790830170 -0.000004123547 -694.992919668584 -0.000128838414 -694.992920123168 -0.000000454583 -694.992920049865 0.000000073303 -694.992920158740 -0.000000108875 -694.992920161441 -0.000000002701 -694.992920161642 -0.000000000202 -694.992920161662 -0.000000000020 -694.992920161689 -0.000000000027 -694.992920162 16 6.921318209091e+02 -3.968288660545e+03 1.406616582774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03688439e+00 3.63790364e-02 -7.11731478e-02 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 8 8 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 -0.009499742 -0.012591308 -0.012716680 -0.018895982 0.014524193 0.005050276 0.009438164 0.005141775 -0.000330284 -0.000303647 -0.002223410 0.001933994 -0.000364317 -0.000940502 0.008076033 -0.006295909 -0.000101785 0.000057020 0.001265636 -0.001697823 0.002001106 -0.012060016 -0.000687583 -0.003691082 0.003611750 -0.005580723 -0.000572826 -0.000427869 0.008751970 -0.016646039 0.005699254 0.005208562 -0.005910571 0.004570657 -0.007602190 -0.004026549 -0.000120093 0.002501571 -0.000518881 -0.000317930 -0.008542148 0.002822843 -0.007551706 0.006197169 0.004811241 -0.005746714 -0.004316662 0.006689922 0.005018781 0.001030829 0.002558692 0.007652359 -0.001993717 0.001161826 0.008757495 0.001264464 -0.003211166 0.001830558 0.003463740 -0.005116766 0.001561057 -0.005532758 0.000532631 0.004520695 0.004155549 -0.005875377 0.000008825 0.003392530 0.005732783 0.003131852 -0.006975425 0.000757644 0.002592115 0.004078602 0.006330573 0.000309602 -0.000645719 0.001376394 -0.001822350 0.000976403 0.002519936 0.001060188 0.000629333 -0.004521453 0.005901076 -0.002356423 0.001711550 0.004253781 0.002501237 0.002191829 0.001269435 -0.002756603 0.001700053 -0.001520501 0.000114753 -0.000955431 0.000282008 0.005758549 -0.002168156 0.000302488 -0.005631906 0.001267606 -0.004041765 0.002925778 0.002672515 -0.004069233 -0.002440321 0.004304795 0.018895982 0.005322206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.003200523531 -695.003596749736 -0.000396226204 -695.003597480243 -0.000000730508 -695.003665747048 -0.000068266805 -695.003664368545 0.000001378503 -695.003666636639 -0.000002268094 -695.003666635324 0.000000001315 -695.003666653810 -0.000000018487 -695.003666654240 -0.000000000430 -695.003666654417 -0.000000000176 -695.003666654402 0.000000000015 -695.003666654 11 6.913922893222e+02 -3.919943287012e+03 1.382932950489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763215 -18.761112 -9.991607 -9.951279 -9.941919 -9.916549 -9.902469 -9.898278 -9.893371 -9.893042 -9.892739 -9.891825 -9.890187 -9.889050 -9.884526 -9.873537 -0.967209 -0.903680 -0.765893 -0.752076 -0.701022 -0.668971 -0.659241 -0.645008 -0.616811 -0.605379 -0.565138 -0.550306 -0.531208 -0.510019 -0.485885 -0.453145 -0.446835 -0.429635 -0.419819 -0.413981 -0.395832 -0.392720 -0.388718 -0.367344 -0.359868 -0.355423 -0.349204 -0.345401 -0.338708 -0.332584 -0.330174 -0.326184 -0.311964 -0.304568 -0.302782 -0.291675 -0.287426 -0.283158 -0.266907 -0.263319 -0.216384 -0.211323 -0.206509 -0.204487 -0.024336 -0.022918 0.057452 0.068830 0.078890 0.092938 0.097764 0.103613 0.113297 0.117225 0.119909 0.129100 0.130424 0.139078 0.143003 0.143467 0.149025 0.150419 0.157982 0.163221 0.165285 0.172225 0.174938 0.177172 0.182172 0.187329 0.191260 0.196737 0.208123 0.210991 0.214751 0.219737 0.225562 0.234932 0.239637 0.251228 0.267596 0.274276 0.280094 0.283951 0.296691 0.304246 0.318225 0.324884 0.331172 0.341789 0.346089 0.354925 0.359339 0.364286 0.369827 0.377025 0.380874 0.381575 0.392161 0.398796 0.406801 0.408030 0.413223 0.421403 0.429037 0.431740 0.447234 0.449374 0.455256 0.479684 0.490986 0.495784 0.511010 0.517076 0.530863 0.540449 0.562431 0.576721 0.598984 0.624882 0.631173 0.653484 0.665917 0.679565 0.686031 0.739147 0.757088 0.832064 0.846955 0.855705 0.902743 0.913438 0.923451 0.927563 0.933811 0.948364 0.964510 0.974964 0.985976 1.000135 1.009760 1.036169 1.044071 1.048408 1.064252 1.070916 1.084151 1.109120 1.115871 1.128774 1.139264 1.157177 1.166793 1.183655 1.200493 1.213601 1.216540 1.244960 1.260378 1.278125 1.303005 1.330958 1.352484 1.376424 1.453618 1.507373 1.775554 1.840256 22.332642 22.450420 22.509137 22.562468 22.569008 22.586394 22.619426 22.648398 22.657075 22.666673 22.681782 22.687735 22.691000 22.792278 41.549576 41.579832 29.116847 29.116584 15.960984 15.959519 15.957817 15.959460 15.955897 15.955076 15.956151 15.955978 15.956234 15.956455 15.954977 15.954890 15.955562 15.956181 2.308116 2.674944 1.463867 1.444865 1.532893 1.508279 1.604754 1.627615 1.333697 1.559596 1.473294 1.678043 1.436948 1.496253 1.290107 1.503013 1.086461 1.181122 1.170516 1.113880 1.284606 1.234428 1.296020 1.309088 1.203978 1.198481 1.144238 1.237338 1.261344 1.310696 1.135412 1.350160 1.306905 1.403853 1.069560 1.381430 1.412133 1.361983 1.809182 2.051531 1.991453 1.242104 2.223135 1.360211 1.419014 1.383907 1.750948 2.007880 1.314552 1.430003 1.141249 1.475725 1.262050 1.327801 1.170323 1.277056 1.241619 1.274324 1.224184 1.107223 1.169259 1.253479 1.267070 1.412383 1.485933 1.028612 1.446288 1.270267 1.323104 1.570559 1.348777 1.378239 1.463107 1.258124 1.561343 1.409357 1.394588 1.177799 1.634665 1.132993 1.198077 1.451303 1.234045 1.340189 1.168873 1.308399 1.404770 2.119942 1.700326 1.408071 1.800707 2.048088 1.600816 2.110582 1.567134 1.726930 1.789723 1.714527 1.944011 1.609108 2.070820 2.014259 1.871839 2.227760 1.929995 1.891927 1.958321 2.067354 2.311498 1.935206 1.919183 1.965050 1.867752 1.939950 1.936995 2.062819 2.097536 2.136022 2.149737 2.056624 2.723984 2.699641 1.730583 1.915731 2.012732 2.351768 2.737517 2.620125 2.752451 2.877080 3.054586 2.879886 2.955901 3.001509 3.008906 2.931197 2.915353 3.050249 2.933921 2.926308 2.922627 2.895069 2.979117 2.888788 2.734435 2.790989 2.740202 2.683855 2.687658 2.777395 2.726870 2.594715 2.704345 2.783409 2.794559 2.678140 2.867566 2.693485 2.808619 2.876186 2.944349 2.783833 2.762540 2.957328 2.991663 2.956262 5.286903 5.282340 57.407637 57.407120 57.409717 57.404694 57.406531 57.405687 57.393269 57.400377 57.391678 57.396085 57.382387 57.384355 57.396148 57.382210 105.842850 105.846045 6.913922893222D+02 PT6297.500S 2018-01-11T16:50:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85929 0.94499 0.93209 1.04690 1.04766 1.31170 0.27044 0.24907 0.46521 1.13241 0.85931 0.94671 0.91371 1.05545 1.25689 1.09663 0.28374 0.42838 0.26479 1.17438 0.81405 0.72814 0.45853 0.86127 0.85443 0.85524 -0.02611 -0.01227 -0.02706 1.17450 0.81394 0.74048 0.57518 0.71626 0.91338 0.89328 0.01584 0.06484 0.09171 1.17444 0.81402 0.74234 0.63814 0.72804 0.91217 0.93574 0.07956 0.13091 0.23074 1.17460 0.81400 0.76283 0.51323 0.94203 0.72846 0.79866 0.06076 0.06141 0.08017 1.17425 0.81429 0.72214 0.72058 0.86749 0.92351 0.91629 0.13863 0.24576 0.23342 1.17423 0.81427 0.72218 0.71459 0.92604 0.90708 0.87872 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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 O O 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 -0.259753 -0.238010 0.319403 0.000595 -0.386089 0.063866 -0.756365 -0.724596 -0.771220 -0.627079 0.488954 -0.393452 -0.379804 -0.233593 -0.234668 -0.244811 0.183002 0.229982 0.184883 0.187723 0.224355 0.210203 0.217354 0.209250 0.197489 0.272024 0.242779 0.231644 0.214809 0.216556 0.217981 0.232526 0.240960 0.219943 0.220239 0.222917 0.00000 1.09143652e+00 4.35619190e-02 -1.00213526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7742 0.1107 -0.2547 2.7880 -91.1264 -94.3409 -92.8427 2.3035 -2.4326 -0.3393 1.6436 -1.5709 -0.0727 2.3035 -2.4326 -0.3393 3.9213 0.5735 -11.5218 -15.0424 -6.4161 15.3029 -13.1549 10.5240 -3.2685 -1.5886 -3824.3596 -888.9064 -807.1454 57.8866 -106.4289 17.0480 0.8254 -18.2176 6.8447 -725.4344 -725.6033 -271.4980 -0.0386 -1.1197 7.4320 0 -695.0036667 6.609E-9 3.145E-6 1.2219704,-1.1678987,-0.0540717,1.7125601,-1.8085946,-0.2522425 C01 [X(C14H20O2)] 1.0914365 0.0435619 -0.1002135 @ 0.000003339 -0.000011067 0.000001338 0.000000920 -0.000007709 -0.000007791 0.000000631 -0.000000602 -0.000000377 -0.000001995 0.000001608 -0.000002295 0.000003340 -0.000000561 0.000002497 -0.000003354 0.000022908 0.000008969 0.000000264 -0.000001366 0.000000238 -0.000001455 -0.000001682 0.000000359 -0.000000427 0.000000912 -0.000001701 0.000002637 0.000001315 0.000002134 0.000002412 -0.000002743 0.000000986 -0.000000938 0.000002151 -0.000001992 -0.000003666 0.000001076 0.000003182 -0.000000718 0.000002925 0.000000574 0.000001009 0.000000593 -0.000000906 -0.000000019 -0.000001263 0.000000430 0.000000205 0.000000826 -0.000000173 0.000000471 -0.000001750 0.000001454 -0.000000044 -0.000000148 0.000001539 0.000000703 -0.000000852 0.000000520 -0.000000144 -0.000001798 -0.000000652 0.000000136 -0.000001122 0.000000154 0.000000528 -0.000002134 0.000000288 -0.000000149 -0.000001989 -0.000001045 0.000000467 -0.000002652 -0.000000068 0.000000322 -0.000001392 -0.000000815 -0.000000436 -0.000000236 -0.000001851 -0.000000397 0.000000916 -0.000001768 -0.000000286 -0.000000156 -0.000001572 -0.000000229 0.000002268 0.000000701 -0.000000128 0.000002114 0.000001875 -0.000000479 0.000001106 -0.000002342 -0.000001770 0.000001102 -0.000000041 -0.000000532 0.000000195 -0.000002058 0.000000241 -0.000000685 0.000001364 -0.000000458 -0.000000111 -0.000001158 200.14859999999993 AuxInfo=1/0/N:9,7,8,16,14,15,12,13,10,5,4,11,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000238279 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:9,7,8,16,14,15,12,13,10,5,4,11,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8524.inp" -scrdir="/scratch/" chk=000238279-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238279 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 16 16 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 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 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 (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| 0.000381 0.000099 0.071062 0.028829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.174237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.6143753895 200 464 200 60 60 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 0 200.14859999999993 AuxInfo=1/0/N:9,7,8,16,14,15,12,13,10,5,4,11,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420688 0.000000 2.499386 2.514446 0.000000 1.488451 2.891055 1.565759 0.000000 2.846063 1.473714 1.555739 2.493348 0.000000 1.457960 1.462632 2.911805 2.437271 2.408968 0.000000 3.858981 3.837587 1.548286 2.554151 2.508064 4.278242 0.000000 3.040566 3.031817 1.546482 2.578188 2.538184 3.601548 2.549465 0.000000 2.404536 4.305130 2.632041 1.529173 3.919323 3.731520 3.196500 3.119071 0.000000 2.433429 2.435504 4.306128 3.781447 3.757064 1.534810 5.753750 4.653435 4.829959 0.000000 2.974818 2.992147 4.674166 4.353847 4.338682 2.568750 6.217229 4.504767 5.166920 1.522233 0.000000 3.297887 4.111009 5.237697 4.684836 5.281280 3.466142 6.760451 4.880079 5.088905 2.555495 1.417625 0.000000 3.976583 3.175147 5.058606 5.156114 4.519320 3.380552 6.561381 4.653959 6.073734 2.555606 1.418272 2.438798 0.000000 4.447975 5.090110 6.057423 5.697096 6.201903 4.706639 7.552603 5.361007 5.933016 3.858100 2.461833 1.413527 2.821367 0.000000 4.972130 4.366718 5.902033 6.090390 5.565143 4.642878 7.373733 5.154728 6.797381 3.857245 2.461117 2.820071 1.412931 2.443516 0.000000 5.174288 5.201123 6.361129 6.333002 6.330313 5.194997 7.839675 5.492965 6.740416 4.371608 2.849375 2.450331 2.450984 1.414128 1.414565 0.000000 2.117224 3.219178 2.176105 1.118315 2.688495 2.650344 2.720956 3.518235 2.176986 4.067475 4.959111 5.410647 5.810094 6.552432 6.885712 7.217558 0.000000 3.833500 2.060607 2.206897 3.477514 1.103002 3.330427 2.820576 2.742938 4.793752 4.495079 4.880713 5.894752 4.745318 6.656488 5.660793 6.559073 3.729559 0.000000 3.257760 2.122456 2.199271 2.759501 1.115369 2.687618 2.684996 3.506104 4.221843 4.098138 4.989432 5.968158 5.297387 7.024228 6.461935 7.245067 2.476471 1.807149 0.000000 2.099043 2.098033 3.281771 2.667200 2.643809 1.120236 4.371572 4.326277 4.010333 2.204063 3.536410 4.416172 4.358147 5.727414 5.681803 6.266624 2.386591 3.627087 2.431482 0.000000 4.277422 4.694042 2.203992 2.894816 3.488255 4.988568 1.104331 2.770858 2.974163 6.413393 6.752753 7.094889 7.160812 7.788833 7.848223 8.147386 3.199007 3.804222 3.739785 5.152739 0.000000 4.105365 4.144327 2.212704 2.750088 2.803562 4.407165 1.107600 3.523427 3.465316 5.938954 6.644764 7.244545 7.102139 8.180258 8.053300 8.555689 2.447610 3.261427 2.516321 4.214720 1.789977 0.000000 4.669900 4.121443 2.195085 3.517361 2.710198 4.876227 1.106545 2.839816 4.238481 6.305434 6.689324 7.347401 6.813180 8.050256 7.564009 8.154928 3.697911 2.569793 2.946811 5.007761 1.781485 1.788529 0.000000 3.506996 4.046191 2.203566 2.880199 3.513032 4.385421 2.805848 1.104934 2.844102 5.404488 5.174876 5.279310 5.436594 5.639000 5.785995 5.886994 3.871022 3.768579 4.367832 5.081154 2.572064 3.809457 3.211693 0.000000 4.010352 3.395667 2.190454 3.536936 2.769742 4.306479 2.800942 1.106430 4.160073 5.319563 5.104252 5.615646 4.961327 5.970317 5.357371 5.854700 4.347887 2.514144 3.765677 5.002187 3.100975 3.838618 2.640784 1.784546 0.000000 2.685110 2.708643 2.194821 2.805316 2.796128 3.177316 3.512928 1.102922 3.392266 3.924653 3.528769 3.864033 3.655181 4.287540 4.098994 4.400381 3.820244 3.076638 3.837847 4.109915 3.795194 4.376584 3.842421 1.793104 1.789740 0.000000 2.642472 4.500360 2.929292 2.179069 4.274717 4.038775 3.670316 2.831592 1.102781 4.935033 4.937393 4.665087 5.762402 5.287708 6.278110 6.070597 3.099469 5.026854 4.815514 4.574672 3.340245 4.201102 4.580839 2.331907 3.888709 2.943243 0.000000 2.635158 4.854638 3.565363 2.166397 4.658745 3.971851 4.148725 4.132427 1.103574 4.890500 5.339648 5.118635 6.433429 6.053114 7.200504 7.038982 2.479525 5.630606 4.820608 4.115761 3.961512 4.216736 5.226043 3.891246 5.201260 4.241050 1.783699 0.000000 3.389764 4.993123 2.897489 2.185423 4.305469 4.593347 2.888566 3.459519 1.103918 5.818594 6.195550 6.164841 7.017935 6.955753 7.722584 7.699764 2.553668 5.076679 4.501937 4.746032 2.372552 3.084926 3.932850 3.013906 4.356207 4.015949 1.795860 1.789700 0.000000 2.660347 3.370757 4.905018 4.045454 4.537250 2.136343 6.290968 5.352358 4.888710 1.105000 2.170753 2.685303 3.429693 4.080671 4.604926 4.868937 4.210497 5.394914 4.731890 2.474065 6.867922 6.369021 6.973346 5.968505 6.142057 4.659323 5.061404 4.697602 5.913139 0.000000 3.367250 2.643429 4.899072 4.562888 4.018249 2.134093 6.271614 5.331569 5.761201 1.105455 2.172319 3.399142 2.726977 4.583740 4.108257 4.870770 4.694448 4.615752 4.226753 2.479145 7.054602 6.381867 6.703024 6.197541 5.844698 4.650337 5.936829 5.852078 6.689646 1.783803 0.000000 3.118451 4.505075 5.359826 4.500201 5.558235 3.544007 6.816630 5.187298 4.708929 2.753311 2.174934 1.096221 3.431820 2.178488 3.916222 3.442677 5.139978 6.323544 6.118364 4.334999 7.076141 7.197942 7.539822 5.462176 6.065380 4.288975 4.367047 4.518671 5.808372 2.465594 3.714540 0.000000 4.298671 2.855558 5.041571 5.335289 4.194163 3.391061 6.458428 4.800659 6.456167 2.751585 2.174153 3.430599 1.095632 3.916904 2.178973 3.443581 5.861203 4.268269 4.895998 4.226778 7.190148 6.937968 6.584787 5.727040 4.945309 3.947191 6.275339 6.883708 7.327252 3.763114 2.543608 4.334984 0.000000 5.057447 6.026951 6.727524 6.243395 7.051950 5.529339 8.168307 5.980071 6.227450 4.732217 3.451550 2.177838 3.917582 1.096228 3.438681 2.179973 7.122529 7.552607 7.864648 6.512403 8.279809 8.806237 8.729363 6.077532 6.648912 4.960933 5.492704 6.246885 7.230168 4.775532 5.527229 2.506310 5.013105 0.000000 5.862418 4.915324 6.477762 6.872793 6.033942 5.433187 7.872828 5.648716 7.639652 4.731461 3.450975 3.916313 2.177000 3.438405 1.096254 2.180018 7.662084 5.935633 6.954999 6.441562 8.379566 8.596208 7.918646 6.318987 5.644613 4.669273 7.110120 8.129246 8.503423 5.559774 4.816922 5.012456 2.507281 4.346947 0.000000 6.165169 6.192932 7.209716 7.252166 7.252219 6.258319 8.637004 6.191045 7.549603 5.467786 3.945553 3.444769 3.445143 2.182459 2.182899 1.096181 8.186708 7.399811 8.213069 7.341745 8.873733 9.420041 8.901594 6.484433 6.465250 5.135281 6.782819 7.873478 8.466985 5.944428 5.946130 4.349477 4.350386 2.514655 2.514609 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:9,7,8,16,14,15,12,13,10,5,4,11,6,3,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s4;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9387459 0.3223205 0.3150522 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= 9316 NPrTT= 46756 LenC2= 8705 LenP2D= 28754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.11D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 199 199 199 199 199 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.689227811103 -694.786285887210 -0.097058076107 -694.992239611399 -0.205953724190 -694.998120080581 -0.005880469181 -695.003470815376 -0.005350734795 -695.003714462097 -0.000243646721 -695.003737576210 -0.000023114113 -695.003742712646 -0.000005136436 -695.003502798085 0.000239914561 -695.003503149834 -0.000000351750 -695.003503099387 0.000000050447 -695.003503220489 -0.000000121102 -695.003503223589 -0.000000003100 -695.003503223715 -0.000000000125 -695.003503223780 -0.000000000066 -695.003503223807 -0.000000000027 -695.003503224 16 6.913932087606e+02 -3.919944454438e+03 1.382933367064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085743. 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= 20100 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= 8.40D-15 1.00D-09 XBig12= 2.11D+02 7.00D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 4.77D+01 1.44D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 1.43D-01 4.40D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 2.02D-05 4.73D-04. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 2.21D-09 6.00D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 3.91D-13 4.24D-08. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 3.14D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.294 7.495 147.955 17.856 -3.682 138.010 236.016 19.219 281.118 49.146 -14.240 247.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2500.900S 2018-01-11T17:01:26.000+01:00 -18.76318 -18.76109 -9.99158 -9.95127 -9.94192 -9.91655 -9.90245 -9.89826 -9.89337 -9.89304 -9.89274 -9.89183 -9.89018 -9.88904 -9.88452 -9.87354 -0.96719 -0.90367 -0.76589 -0.75208 -0.70102 -0.66897 -0.65924 -0.64501 -0.61681 -0.60538 -0.56514 -0.55030 -0.53121 -0.51001 -0.48588 -0.45314 -0.44683 -0.42963 -0.41982 -0.41397 -0.39583 -0.39272 -0.38871 -0.36734 -0.35987 -0.35542 -0.34921 -0.34540 -0.33871 -0.33259 -0.33018 -0.32618 -0.31197 -0.30457 -0.30277 -0.29168 -0.28743 -0.28315 -0.26691 -0.26331 -0.21636 -0.21132 -0.20650 -0.20449 -0.02433 -0.02292 0.05746 0.06884 0.07890 0.09294 0.09777 0.10362 0.11330 0.11724 0.11991 0.12910 0.13043 0.13908 0.14300 0.14347 0.14903 0.15042 0.15798 0.16322 0.16528 0.17224 0.17495 0.17718 0.18217 0.18733 0.19128 0.19675 0.20812 0.21100 0.21476 0.21973 0.22556 0.23492 0.23964 0.25123 0.26760 0.27429 0.28010 0.28398 0.29669 0.30428 0.31825 0.32490 0.33115 0.34181 0.34608 0.35494 0.35934 0.36431 0.36982 0.37705 0.38088 0.38157 0.39215 0.39880 0.40680 0.40804 0.41331 0.42136 0.42913 0.43178 0.44722 0.44941 0.45527 0.47969 0.49098 0.49581 0.51104 0.51713 0.53089 0.54050 0.56255 0.57681 0.59902 0.62489 0.63123 0.65354 0.66595 0.67955 0.68604 0.73916 0.75709 0.83207 0.84697 0.85572 0.90275 0.91344 0.92345 0.92757 0.93382 0.94837 0.96453 0.97497 0.98599 1.00019 1.00976 1.03617 1.04406 1.04841 1.06425 1.07092 1.08416 1.10912 1.11589 1.12877 1.13926 1.15716 1.16679 1.18365 1.20049 1.21359 1.21655 1.24497 1.26039 1.27812 1.30300 1.33095 1.35245 1.37643 1.45360 1.50736 1.77555 1.84034 22.33265 22.45043 22.50915 22.56248 22.56901 22.58640 22.61943 22.64841 22.65707 22.66667 22.68179 22.68774 22.69100 22.79229 41.54961 41.57986 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 O O 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 -0.259929 -0.238267 0.319748 0.000206 -0.386283 0.064746 -0.756334 -0.724545 -0.771043 -0.627327 0.489286 -0.393679 -0.379958 -0.233513 -0.234647 -0.244887 0.183040 0.230018 0.184889 0.187666 0.224316 0.210190 0.217353 0.209239 0.197488 0.271943 0.242741 0.231625 0.214748 0.216555 0.217941 0.232657 0.240931 0.219921 0.220226 0.222939 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.259929 -0.238267 0.319748 0.183246 0.028623 0.252412 -0.104474 -0.045876 -0.081929 -0.192831 0.489286 -0.161022 -0.139027 -0.013592 -0.014421 -0.021948 0.00000 -1.09118152e+00 -2.76378448e-02 -1.09758078e-01 1.60294134e+02 7.49458585e+00 1.47954535e+02 1.78556964e+01 -3.68223487e+00 1.38010203e+02 -22.1434 -9.3219 -0.9156 -0.0007 -0.0006 -0.0006 7.2630 36.5508 40.7386 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 3.0399 36.5360 40.7203 99.5567 147.6612 162.5562 192.6253 202.3223 207.6215 221.1614 243.8423 266.5685 273.5121 331.2503 339.7868 368.0128 402.7322 414.4109 441.5769 449.1054 497.2316 513.2421 533.4280 617.5453 626.9881 671.2329 701.4708 722.6371 757.4980 775.7934 790.3755 849.4763 858.0361 883.7299 910.0422 916.2329 939.4233 942.6547 961.6158 971.3590 976.9980 988.8790 992.1510 996.1901 1002.8852 1027.2217 1040.9091 1073.9530 1083.6368 1091.1435 1137.4203 1170.2405 1176.9417 1188.0947 1195.1627 1215.6986 1217.7956 1223.9481 1278.3342 1289.6204 1322.1871 1328.3199 1337.6712 1342.4371 1355.7131 1362.9562 1378.6532 1384.3605 1388.7948 1398.9739 1440.6585 1451.8546 1456.4111 1460.9784 1464.8496 1466.6519 1481.9969 1484.8996 1486.5642 1489.8322 1594.7426 1615.5659 2863.6130 2885.9523 2917.8115 2968.8120 2983.2322 2998.2813 3012.1692 3056.9824 3066.9387 3069.2246 3071.5451 3077.0667 3093.9499 3098.9389 3102.9972 3117.7283 3125.7140 3138.6444 3147.8590 3161.5927 3.6750 4.0067 3.7938 3.7886 2.2411 1.0867 2.2429 3.4009 1.5531 1.5947 2.6065 2.2566 2.3912 2.4228 2.2330 2.1017 2.8020 2.4171 3.1082 4.1776 3.6913 5.2737 3.1150 6.2433 4.9702 3.6286 1.6143 3.1010 3.1158 2.5213 2.8646 1.2554 2.2235 2.3098 2.3324 1.7521 1.6536 1.9521 2.3602 1.4009 1.8112 1.7071 2.8607 2.8297 1.5552 2.2335 1.5919 2.2755 1.7744 1.9820 2.3728 1.0540 2.3235 1.1274 1.3493 2.1993 1.6506 1.9100 1.5172 1.5862 1.5929 1.2583 1.4102 1.2812 1.3108 1.4169 1.2116 6.9456 1.2993 1.2072 2.1625 1.0805 1.1075 1.0500 1.0498 1.0575 1.0520 2.3510 1.0537 1.0589 6.1004 6.1680 1.0824 1.0824 1.0685 1.0365 1.0367 1.0360 1.0604 1.0983 1.0970 1.1017 1.0968 1.0982 1.0991 1.0993 1.0998 1.0841 1.0876 1.0927 1.0966 1.1016 0.0000 0.0032 0.0037 0.0221 0.0288 0.0169 0.0490 0.0820 0.0394 0.0460 0.0913 0.0945 0.1054 0.1566 0.1519 0.1677 0.2678 0.2446 0.3571 0.4965 0.5377 0.8185 0.5222 1.4028 1.1512 0.9632 0.4680 0.9541 1.0534 0.8940 1.0543 0.5338 0.9645 1.0628 1.1381 0.8666 0.8598 1.0220 1.2859 0.7788 1.0186 0.9836 1.6591 1.6546 0.9216 1.3886 1.0162 1.5463 1.2276 1.3903 1.8086 0.8504 1.8963 0.9377 1.1356 1.9151 1.4423 1.6858 1.4608 1.5543 1.6407 1.3081 1.4868 1.3603 1.4194 1.5508 1.3568 7.8426 1.4765 1.3920 2.6444 1.3419 1.3841 1.3205 1.3272 1.3403 1.3613 3.0541 1.3719 1.3848 9.1410 9.4852 5.2294 5.3115 5.3595 5.3825 5.4359 5.4873 5.6687 6.0474 6.0796 6.1146 6.0966 6.1265 6.1991 6.2203 6.2393 6.2087 6.2607 6.3419 6.4020 6.4873 0.0198 0.4258 0.3764 1.1084 1.1140 0.3169 0.5373 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