Gaussian 09 GINC-KIMIK2028 CBGUSER 000296683 EM64L-G09RevD.01 22-Apr-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 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,10,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1/rA:35OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s5;s6;s5;s6;s2s4s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21704.inp" -scrdir="/scratch/" chk=000296683.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 000296683 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 7 7 11 6 25 11 6 7 9 8 10 22 11 23 24 12 13 14 15 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 35 1.4832 1.4432 1.3968 1.4099 1.4356 0.9819 1.1989 1.5445 1.5179 1.4856 1.5434 1.517 1.0902 1.4947 1.1159 1.1197 1.4024 1.404 1.403 1.4003 1.3972 1.0941 1.3963 1.0921 1.3962 1.0923 1.3983 1.0927 1.3986 1.0892 1.3991 1.089 1.3998 1.089 1.3978 1.0889 1.089 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 1 1 6 6 7 3 3 3 5 5 8 1 1 2 2 5 6 6 6 11 11 23 5 5 12 6 6 14 2 2 4 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 3 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 25 6 9 7 9 9 5 8 10 8 10 10 2 22 5 22 22 11 23 24 23 24 24 12 13 13 14 15 15 4 8 8 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 20 31 31 21 32 32 21 33 33 17 34 34 19 35 35 122.1178 111.4955 112.3351 115.2681 116.7412 118.8408 120.3746 108.0749 109.3812 106.0815 110.0842 112.8204 110.2559 115.1859 118.4565 120.0239 107.438 127.633 115.5976 108.9782 109.1368 109.6353 108.1726 104.767 120.4027 119.5676 120.0272 119.5154 120.2818 120.1958 114.0113 117.6732 128.3151 119.7574 120.0143 120.2205 119.8861 119.5764 120.536 119.7378 120.1225 120.1365 119.7725 119.7485 120.4772 120.2376 119.7482 120.0137 120.1008 119.8611 120.038 120.1506 119.8512 119.9979 120.1307 119.7901 120.0791 119.9879 120.0145 119.9971 120.0121 119.9467 120.041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 25 25 25 1 1 1 7 7 7 9 9 9 6 6 9 9 1 1 6 6 7 7 3 3 3 5 5 5 10 10 10 3 3 5 5 8 8 6 6 23 23 24 24 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 1 5 22 4 8 5 8 10 3 8 10 3 8 10 3 8 10 2 22 2 22 12 13 12 13 12 13 11 23 24 11 23 24 11 23 24 14 15 14 15 14 15 2 4 2 4 2 4 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 21 32 21 32 21 33 21 33 17 34 17 34 16 34 16 34 19 35 19 35 18 35 18 35 47.1933 -21.3764 -178.4094 -177.277 2.946 62.9147 -56.9358 -175.8417 -153.3898 -33.9827 89.6446 -89.7414 29.6657 153.293 67.7535 -172.8394 -49.2121 2.9826 154.9437 -154.1479 -2.1868 179.3601 -0.073 -42.9369 137.6301 113.7214 -65.7116 71.1178 -52.8532 -166.7219 -47.4905 -171.4616 74.6697 -172.5979 63.431 -50.4377 -164.1655 16.7972 -46.0259 134.9368 77.5063 -101.531 32.9683 -146.7721 156.5954 -23.1449 -89.7046 90.5551 -178.8293 2.181 0.6012 -178.3885 178.9829 -1.4708 -0.4523 179.094 -178.8125 1.8337 0.2257 -179.1282 178.9067 -1.5777 -0.124 179.3916 -0.283 179.9861 178.7046 -1.0263 -0.0164 179.8741 -179.5583 0.3322 -0.1169 -179.8956 179.2368 -0.5419 -0.0867 179.8452 -179.5987 0.3332 -0.1848 -179.9522 179.5454 -0.2219 0.335 -179.8976 -179.5553 0.2121 -0.0928 -179.9397 179.6855 -0.1613 0.1952 -179.9581 -179.7364 0.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10910 LenP2D= 35951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.64D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00621 0.00680 0.00953 0.01092 0.01521 0.01623 0.01874 0.02052 0.02069 0.02078 0.02096 0.02099 0.02103 0.02104 0.02107 0.02110 0.02112 0.02115 0.02118 0.02121 0.02123 0.02135 0.02247 0.02611 0.02801 0.03612 0.04497 0.05221 0.05642 0.07520 0.07801 0.09819 0.10531 0.13466 0.14096 0.14822 0.15888 0.15991 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16016 0.16032 0.16650 0.18136 0.18463 0.21724 0.21941 0.22002 0.22017 0.22026 0.22501 0.23472 0.23488 0.24408 0.25206 0.25853 0.27083 0.27381 0.28932 0.30577 0.31085 0.31762 0.31992 0.32313 0.32478 0.34345 0.34514 0.34582 0.34637 0.34800 0.34910 0.34927 0.34927 0.34930 0.34934 0.35210 0.35424 0.40675 0.41595 0.41695 0.41819 0.42128 0.43012 0.44158 0.45342 0.45508 0.45602 0.45849 0.45892 0.46118 0.46308 0.50065 0.51170 1.01851 RFO step: Lambda=-1.46663682D-07. 1 2 3 0.00179745 0.00000149 0.00000000 0.00000089 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.93411 2.79211 2.71594 2.71471 2.79840 1.87482 2.33846 2.92935 2.84369 2.84190 2.94509 2.89383 2.06716 2.87683 2.08237 2.08714 2.68391 2.68168 2.67882 2.67193 2.66712 2.06608 2.66721 2.06939 2.66641 2.07199 2.67133 2.06613 2.67221 2.07049 2.67144 2.07052 2.67342 2.07044 2.67063 2.07071 2.07049 2.07059 2.08542 1.91505 1.96690 1.99941 1.99266 2.11340 2.09307 1.88572 1.91445 1.87371 1.91712 1.97381 1.89810 2.06520 2.02800 2.14000 1.89110 2.12749 2.00063 1.90294 1.90150 1.88722 1.88228 1.88621 2.11750 2.08339 2.08213 2.08182 2.11154 2.08847 2.05702 2.02440 2.20167 2.09473 2.08734 2.10110 2.10110 2.07869 2.10308 2.09688 2.09574 2.09052 2.09517 2.07893 2.10905 2.10416 2.08481 2.09422 2.09839 2.08928 2.09550 2.09831 2.08951 2.09536 2.10000 2.08854 2.09465 2.08585 2.09884 2.09848 2.08753 2.09701 2.09865 0.83120 -0.46326 -3.09569 -3.07021 0.08497 1.12078 -0.96872 -3.02834 -2.61795 -0.53014 1.59385 -1.50937 0.57844 2.70244 1.20262 -2.99276 -0.86876 0.09019 2.65546 -2.62725 -0.06198 -2.99776 0.16359 -0.54676 2.61460 2.14097 -0.98086 1.12583 -0.99208 -3.04691 -0.94435 -3.06226 1.16609 -3.11297 1.05231 -1.00252 -2.89474 0.30282 -0.81640 2.38115 1.31825 -1.76738 0.62169 -2.50503 2.74819 -0.37853 -1.49930 1.65717 -3.11828 0.01758 0.00356 3.13942 3.11968 -0.04878 -0.00255 3.11217 -3.09204 0.05977 -0.00566 -3.13704 3.09067 -0.06016 0.00525 3.13761 -0.00051 -3.14125 -3.13633 0.00612 -0.00153 3.13395 -3.11588 0.01961 0.00428 -3.13547 3.13568 -0.00407 -0.00347 3.13901 -3.13567 0.00681 -0.00358 -3.14005 3.13716 0.00069 0.00459 3.14106 -3.13087 0.00560 -0.00245 3.14047 3.13729 -0.00297 0.00205 -3.14088 -3.14043 -0.00017 -0.00010 0.00005 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00036 0.00023 0.00018 -0.00008 -0.00013 0.00006 0.00026 -0.00017 0.00001 0.00010 0.00011 -0.00005 0.00001 0.00010 -0.00002 -0.00001 -0.00007 0.00004 -0.00009 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00025 -0.00003 0.00025 0.00013 0.00008 -0.00014 -0.00020 -0.00001 -0.00006 -0.00006 -0.00008 0.00023 -0.00002 0.00003 -0.00019 0.00026 0.00012 -0.00020 -0.00013 -0.00003 0.00018 -0.00012 -0.00016 0.00027 -0.00001 0.00002 -0.00001 0.00011 -0.00016 0.00003 -0.00002 0.00024 -0.00022 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00008 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 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0.00012 0.00006 0.00010 -0.00006 0.00003 0.00006 -0.00009 0.00032 0.00064 0.00058 0.00091 0.00051 0.00084 0.00044 0.00055 0.00053 0.00064 0.00069 0.00080 0.00010 -0.00029 -0.00003 -0.00042 0.00004 -0.00021 0.00017 -0.00008 0.00005 0.00013 -0.00027 -0.00019 0.00002 -0.00014 0.00034 0.00019 -0.00010 -0.00010 0.00030 0.00030 -0.00018 0.00000 0.00007 0.00026 0.00006 0.00011 -0.00001 0.00003 -0.00021 -0.00013 -0.00005 0.00002 0.00008 -0.00002 0.00008 -0.00002 0.00006 0.00016 -0.00013 -0.00002 0.00007 -0.00003 0.00002 -0.00008 0.00001 0.00011 -0.00007 0.00003 -0.00065 0.00034 0.00011 -0.00020 -0.00010 0.00000 0.00019 -0.00003 0.00004 0.00015 0.00013 -0.00012 -0.00003 0.00006 -0.00004 0.00001 -0.00008 0.00001 -0.00010 0.00003 0.00000 -0.00003 -0.00006 0.00001 0.00003 -0.00003 -0.00008 0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00008 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00021 0.00017 0.00033 0.00001 0.00015 -0.00007 -0.00039 0.00017 -0.00010 -0.00012 -0.00010 0.00037 -0.00022 0.00012 -0.00030 0.00027 0.00015 -0.00015 -0.00022 0.00013 0.00000 -0.00019 -0.00010 0.00041 0.00017 -0.00016 -0.00001 0.00014 -0.00019 0.00002 -0.00010 0.00036 -0.00025 0.00001 0.00009 -0.00009 0.00001 0.00005 -0.00006 -0.00002 0.00008 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00128 0.00155 0.00110 -0.00151 -0.00176 -0.00268 -0.00260 -0.00221 -0.00043 -0.00051 -0.00061 0.00000 -0.00008 -0.00019 -0.00083 -0.00091 -0.00102 -0.00052 0.00010 0.00022 0.00084 0.00201 0.00194 0.00254 0.00247 0.00179 0.00173 0.00006 0.00036 -0.00021 -0.00002 0.00028 -0.00029 -0.00027 0.00002 -0.00055 0.00070 0.00127 0.00105 0.00162 0.00102 0.00158 0.00106 0.00078 0.00094 0.00066 0.00127 0.00099 -0.00007 -0.00031 0.00000 -0.00024 0.00015 -0.00005 0.00008 -0.00012 0.00036 0.00022 -0.00020 -0.00034 -0.00028 -0.00049 0.00028 0.00008 -0.00007 -0.00008 0.00017 0.00016 -0.00009 -0.00006 0.00011 0.00014 0.00002 0.00003 0.00016 0.00017 -0.00018 -0.00011 0.00003 0.00009 0.00006 0.00004 0.00007 0.00005 0.00002 0.00004 -0.00001 0.00001 0.00008 -0.00001 0.00007 -0.00002 0.00000 0.00008 -0.00007 0.00002 2.93346 2.79245 2.71605 2.71451 2.79830 1.87483 2.33866 2.92933 2.84373 2.84205 2.94522 2.89371 2.06713 2.87689 2.08233 2.08714 2.68383 2.68169 2.67872 2.67197 2.66711 2.06604 2.66715 2.06940 2.66644 2.07196 2.67125 2.06614 2.67213 2.07047 2.67142 2.07051 2.67334 2.07043 2.67063 2.07070 2.07047 2.07057 2.08520 1.91522 1.96723 1.99942 1.99282 2.11333 2.09268 1.88588 1.91435 1.87358 1.91702 1.97418 1.89788 2.06531 2.02770 2.14027 1.89125 2.12734 2.00041 1.90308 1.90150 1.88703 1.88218 1.88662 2.11767 2.08323 2.08212 2.08196 2.11136 2.08849 2.05691 2.02477 2.20142 2.09474 2.08743 2.10100 2.10110 2.07874 2.10302 2.09686 2.09582 2.09047 2.09516 2.07892 2.10907 2.10415 2.08478 2.09425 2.09838 2.08928 2.09551 2.09832 2.08949 2.09538 2.09999 2.08854 2.09465 2.08586 2.09884 2.09848 2.08753 2.09700 2.09866 0.83247 -0.46171 -3.09459 -3.07172 0.08321 1.11809 -0.97132 -3.03055 -2.61837 -0.53065 1.59325 -1.50937 0.57836 2.70225 1.20179 -2.99367 -0.86978 0.08967 2.65556 -2.62703 -0.06114 -2.99575 0.16554 -0.54422 2.61706 2.14276 -0.97914 1.12589 -0.99172 -3.04712 -0.94437 -3.06198 1.16580 -3.11324 1.05233 -1.00307 -2.89403 0.30409 -0.81535 2.38277 1.31926 -1.76580 0.62275 -2.50425 2.74913 -0.37787 -1.49803 1.65816 -3.11835 0.01727 0.00356 3.13918 3.11984 -0.04883 -0.00247 3.11205 -3.09168 0.06000 -0.00587 -3.13738 3.09038 -0.06064 0.00553 3.13769 -0.00058 -3.14133 -3.13615 0.00628 -0.00162 3.13389 -3.11576 0.01975 0.00430 -3.13544 3.13584 -0.00390 -0.00364 3.13889 -3.13564 0.00690 -0.00352 -3.14001 3.13723 0.00074 0.00461 3.14110 -3.13088 0.00561 -0.00237 3.14047 3.13736 -0.00299 0.00204 -3.14080 -3.14050 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000018 0.009185 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.913833e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 7 7 11 6 25 11 6 7 9 8 10 22 11 23 24 12 13 14 15 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 35 1.5527 1.4775 1.4372 1.4366 1.4808 0.9921 1.2375 1.5501 1.5048 1.5039 1.5585 1.5313 1.0939 1.5224 1.1019 1.1045 1.4203 1.4191 1.4176 1.4139 1.4114 1.0933 1.4114 1.0951 1.411 1.0965 1.4136 1.0934 1.4141 1.0957 1.4137 1.0957 1.4147 1.0956 1.4132 1.0958 1.0957 1.0957 -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 = -0.0001|-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 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 7 6 1 1 6 6 7 3 3 3 5 5 8 1 1 2 2 5 6 6 6 11 11 23 5 5 12 6 6 14 2 2 4 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 2 3 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 25 6 9 7 9 9 5 8 10 8 10 10 2 22 5 22 22 11 23 24 23 24 24 12 13 13 14 15 15 4 8 8 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 20 31 31 21 32 32 21 33 33 17 34 34 19 35 35 119.4857 109.7245 112.695 114.5576 114.1713 121.0892 119.9241 108.0436 109.69 107.3555 109.843 113.0908 108.7533 118.3271 116.1959 122.6132 108.3518 121.896 114.6278 109.0306 108.9479 108.1298 107.8467 108.0717 121.3236 119.3694 119.2975 119.2794 120.9826 119.6608 117.8585 115.9898 126.1465 120.0193 119.5958 120.3841 120.3839 119.1003 120.4976 120.1425 120.0769 119.7781 120.0442 119.1141 120.8396 120.5592 119.4509 119.9898 120.2288 119.7068 120.0635 120.224 119.7204 120.0555 120.3212 119.6645 120.0144 119.5106 120.2545 120.2342 119.6065 120.1497 120.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 25 25 25 1 1 1 7 7 7 9 9 9 6 6 9 9 1 1 6 6 7 7 3 3 3 5 5 5 10 10 10 3 3 5 5 8 8 6 6 23 23 24 24 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 1 5 22 4 8 5 8 10 3 8 10 3 8 10 3 8 10 2 22 2 22 12 13 12 13 12 13 11 23 24 11 23 24 11 23 24 14 15 14 15 14 15 2 4 2 4 2 4 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 21 32 21 32 21 33 21 33 17 34 17 34 16 34 16 34 19 35 19 35 18 35 18 47.6241 -26.5431 -177.3698 -175.9101 4.8685 64.2157 -55.5034 -173.5109 -149.9974 -30.3748 91.3211 -86.4804 33.1422 154.8381 68.905 -171.4724 -49.7765 5.1676 152.1467 -150.5301 -3.5509 -171.7592 9.3732 -31.327 149.8054 122.6683 -56.1993 64.5051 -56.842 -174.5753 -54.1074 -175.4545 66.8123 -178.3601 60.2928 -57.4404 -165.8562 17.3504 -46.7765 136.43 75.53 -101.2634 35.6201 -143.5275 157.4595 -21.6881 -85.9038 94.9486 -178.6644 1.0074 0.2041 179.8758 178.7447 -2.7951 -0.1461 178.3141 -177.161 3.4247 -0.3246 -179.7389 177.0823 -3.4468 0.3009 179.7718 -0.0291 -179.9804 -179.6982 0.3505 -0.0879 179.5621 -178.5265 1.1235 0.2452 -179.6492 179.6613 -0.2331 -0.1987 179.8518 -179.6604 0.3902 -0.2049 -179.9114 179.7461 0.0396 0.263 179.9696 -179.3857 0.3208 -0.1405 179.9358 179.7536 -0.1702 0.1172 -179.9591 -179.9336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 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5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13261 0.85896 0.96548 0.97422 1.15493 1.17828 1.02477 0.33166 0.35330 0.29860 1.13233 0.85929 0.95090 0.86617 1.10767 1.12099 1.22720 0.23834 0.26213 0.42634 1.13227 0.85945 0.93707 0.93263 1.20119 1.20700 1.05866 0.39569 0.40540 0.32747 1.13247 0.85916 0.97981 0.82751 1.09472 1.28043 1.02874 0.18558 0.41588 0.34136 1.17437 0.81362 0.75248 0.55597 0.92207 0.90051 0.73832 -0.06134 0.03530 0.03746 1.17441 0.81366 0.73758 0.57016 0.91348 0.88708 0.73642 0.08075 0.06539 -0.04031 1.17442 0.81399 0.77662 0.52153 0.76724 0.93207 0.83942 0.06137 0.16507 0.09441 1.17420 0.81404 0.72420 0.67127 0.85705 0.89820 0.95400 0.07715 0.14792 0.28168 1.17430 0.81376 0.74967 0.45870 0.87063 0.81663 0.94169 -0.10060 0.16583 -0.24132 1.17432 0.81382 0.75155 0.41363 0.83718 0.84017 0.93942 -0.01168 0.04759 -0.21637 1.17456 0.81390 0.80494 0.24236 0.91666 0.81351 0.74311 0.07159 0.11386 0.13333 1.17434 0.81393 0.75198 0.55865 0.89896 0.79199 0.94131 0.10564 0.17131 0.19119 1.17434 0.81397 0.75033 0.55757 0.89911 0.79122 0.94248 0.07238 0.20403 0.19903 1.17433 0.81397 0.75080 0.54585 0.84507 0.85772 0.93610 0.15331 0.12871 0.18853 1.17435 0.81399 0.75153 0.55200 0.83993 0.84458 0.94678 0.14697 0.11188 0.21539 1.17438 0.81408 0.75513 0.51898 0.89418 0.78816 0.94014 0.05963 0.19104 0.09995 1.17438 0.81411 0.75497 0.51666 0.89618 0.78941 0.93758 0.06275 0.20320 0.07999 1.17438 0.81409 0.75488 0.52384 0.83990 0.84432 0.93950 0.14294 0.11508 0.09499 1.17438 0.81410 0.75473 0.51952 0.83840 0.84678 0.93724 0.12987 0.13476 0.07625 1.17439 0.81413 0.75618 0.52406 0.90811 0.79185 0.91884 0.16469 0.22138 -0.03082 1.17439 0.81413 0.75599 0.52888 0.84719 0.85442 0.91789 0.19281 0.18781 -0.03067 0.51325 0.21898 0.49811 0.22232 0.49479 0.21528 0.48796 0.15375 0.51104 0.19919 0.51360 0.21444 0.51666 0.21727 0.51225 0.20424 0.51905 0.24848 0.51909 0.24920 0.51903 0.24790 0.51919 0.24858 0.51907 0.24763 0.51899 0.24801 -3.7690 -0.1354 0.5085 3.8055 -137.5653 -113.4168 -113.9785 0.4525 2.3169 -0.2416 -15.9118 8.2368 7.6750 0.4525 2.3169 -0.2416 -140.4300 8.0806 11.3171 -20.7084 -3.2378 2.6243 -6.8204 -2.5702 -1.1935 -6.0122 -3990.5245 -2754.3779 -904.2527 46.9891 34.2947 -150.8764 -183.4278 55.7861 -206.0988 -884.5493 -664.0200 -548.6752 -80.3726 3.7054 -23.3953 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,10,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1/rA:35OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s5;s6;s5;s6;s2s4s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.502775 0.000000 3.785336 3.355362 0.000000 4.188171 2.292690 3.945297 0.000000 1.552662 2.580957 2.453144 4.239962 0.000000 2.582821 2.923644 1.480849 3.701670 1.550147 0.000000 1.477522 1.437212 3.243549 3.592082 1.504818 2.564712 0.000000 2.783963 2.509578 2.485343 2.463994 2.543991 1.558472 2.815724 0.000000 2.571627 3.884650 3.177133 5.694933 1.503870 2.659348 2.604602 3.961918 0.000000 3.419149 4.387137 2.427108 4.923324 2.570984 1.531349 3.876302 2.511653 3.141469 0.000000 3.026414 1.436565 3.073095 1.237462 3.011391 2.593025 2.482290 1.522354 4.482443 3.903809 0.000000 3.898139 4.799878 3.075319 6.398895 2.549423 3.120982 3.720031 4.635602 1.420266 3.340964 5.254083 0.000000 2.858716 4.613148 4.572995 6.623892 2.523632 3.889901 3.184560 4.996203 1.419082 4.247482 5.410163 2.450198 0.000000 3.335778 4.979030 3.745073 5.642695 3.028335 2.545168 4.280203 3.197514 3.435251 1.417571 4.589471 3.926798 4.128072 0.000000 4.799286 5.450554 2.737062 5.678893 3.772018 2.563869 5.076868 3.459042 4.123258 1.413926 4.823694 3.852301 5.314957 2.447948 0.000000 5.017884 6.079421 4.421226 7.785347 3.839316 4.511268 4.908146 6.029250 2.452517 4.533163 6.637514 1.411377 2.820832 4.919212 4.887057 0.000000 4.265851 5.935658 5.566755 7.972271 3.825017 5.073998 4.519681 6.311431 2.456024 5.236757 6.763066 2.828049 1.411427 5.082164 6.104594 2.442831 0.000000 4.674977 6.379864 4.867198 6.883567 4.391363 3.846378 5.681074 4.445715 4.559529 2.451378 5.903443 4.823962 5.115717 1.411005 2.825833 5.575480 5.829854 0.000000 5.809950 6.755306 4.144419 6.914560 4.934141 3.859771 6.303682 4.638017 5.098346 2.449262 6.088372 4.764666 6.113400 2.823199 1.413609 5.548043 6.739391 2.444203 0.000000 5.173735 6.568527 5.510995 8.486937 4.344412 5.331730 5.240432 6.754283 2.840904 5.362101 7.295428 2.453775 2.449417 5.429910 5.929459 1.414071 1.413665 6.043571 6.496250 0.000000 5.764727 7.155714 5.032005 7.445844 5.189679 4.365206 6.561897 5.045700 5.286443 2.834989 6.551401 5.193227 6.033360 2.449900 2.452071 5.868149 6.621742 1.414711 1.413236 6.553245 0.000000 2.192404 2.062078 4.020539 4.354127 2.280486 3.545443 1.093893 3.897453 2.858496 4.817602 3.380733 3.950871 3.099075 5.172877 5.985464 4.932483 4.285793 6.542948 7.203248 5.077338 7.447203 0.000000 3.868209 3.389092 2.698318 2.623995 3.494651 2.182447 3.864255 1.101944 4.810253 2.738482 2.139124 5.263782 5.942147 3.570868 3.271204 6.651630 7.200113 4.602756 4.375394 7.510674 4.942271 4.927589 0.000000 2.525563 2.963214 3.431089 2.999514 2.826215 2.183232 3.076045 1.104465 4.201040 2.714550 2.137287 5.075958 4.999771 2.876888 3.841622 6.404688 6.346066 4.069837 4.800130 6.955619 4.898138 4.144049 1.785834 0.000000 3.871389 2.811974 0.992113 3.436920 2.667944 2.041785 2.982104 2.636725 3.516305 3.299285 2.686981 3.545112 4.838310 4.533536 3.707463 4.867917 5.876141 5.743448 5.119138 5.893823 5.990023 3.648130 2.925688 3.667406 0.000000 4.278424 4.751850 2.326073 6.037913 2.762384 2.798454 3.943868 4.320597 2.178599 3.027472 4.985357 1.093320 3.440289 3.961084 3.235342 2.179061 3.921363 4.840751 4.269360 3.445193 4.975611 4.336049 4.759241 4.942631 2.889080 0.000000 2.409295 4.414736 5.065113 6.450294 2.712933 4.157616 3.003651 4.969952 2.173599 4.601773 5.268420 3.438569 1.095075 4.282299 5.832396 3.915646 2.181772 5.316956 6.628589 3.444269 6.413796 2.870654 5.996757 4.786312 5.249224 4.339518 0.000000 2.579405 4.587433 4.138910 5.478856 2.754542 2.744249 3.785179 3.191468 3.252093 2.183946 4.382613 4.107497 3.662818 1.096450 3.442826 5.089266 4.740252 2.174821 3.919626 5.365461 3.441381 4.617274 3.823984 2.623521 4.764089 4.358486 3.559903 0.000000 5.257992 5.440673 2.332973 5.530261 4.055335 2.758316 5.234502 3.628668 4.438412 2.167704 4.792954 3.969794 5.761012 3.433926 1.093351 5.026611 6.531516 3.919108 2.185940 6.226771 3.447152 6.101812 3.300447 4.275549 3.240092 3.106920 6.353297 4.339834 0.000000 6.004361 6.878001 4.823641 8.446676 4.717919 5.160500 5.811752 6.709443 3.442097 5.076595 7.351421 2.170965 3.916477 5.588378 5.140860 1.095654 3.437206 6.102664 5.697094 2.179200 6.157236 5.858992 7.207279 7.175261 5.297163 2.503113 5.011248 5.916633 5.140809 0.000000 4.860066 6.651278 6.604053 8.751023 4.696383 6.017335 5.221552 7.154667 3.445969 6.161702 7.551747 3.923691 2.173789 5.838246 7.084975 3.437769 1.095673 6.507264 7.644889 2.179642 7.388602 4.872116 8.088992 7.079828 6.879842 5.017005 2.510236 5.372461 7.572317 4.345716 0.000000 5.064601 7.015267 5.851695 7.584085 5.049779 4.717449 6.248168 5.202349 5.148596 3.442187 6.603471 5.549237 5.440969 2.173521 3.921452 6.174741 6.078598 1.095630 3.438573 6.425934 2.180461 7.053414 5.434860 4.641183 6.686776 5.720388 5.502528 2.498729 5.014703 6.759283 6.597364 0.000000 6.842182 7.614617 4.760627 7.633166 5.874415 4.737012 7.232853 5.492142 5.981456 3.439692 6.895038 5.459200 7.038920 3.918969 2.175378 6.132916 7.570142 3.438669 1.095775 7.170711 2.178812 8.117965 5.088857 5.748961 5.714614 4.845915 7.626077 5.015398 2.516464 6.099894 8.496257 4.346427 0.000000 6.233497 7.634360 6.519151 9.571499 5.440041 6.400972 6.305136 7.840337 3.936559 6.351350 8.385406 3.446075 3.442794 6.372504 6.816286 2.182040 2.181457 6.847966 7.262846 1.095656 7.281928 6.073809 8.576079 8.033886 6.904799 4.350237 4.351341 6.334065 7.101339 2.513768 2.514262 7.162125 7.857792 0.000000 6.772277 8.237934 6.094037 8.474195 6.252391 5.460803 7.628807 6.096763 6.263830 3.930698 7.611153 6.113934 6.913624 3.442645 3.445421 6.640803 7.381947 2.181537 2.181217 7.261358 1.095708 8.498830 5.939644 5.892933 7.060287 5.923244 7.290602 4.345518 4.355069 6.848433 8.081685 2.513777 2.513250 7.888259 0.000000 0.3707326 0.3127428 0.2083970 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= 231 231 231 231 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10869 LenP2D= 35673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 232 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.469832154610 -955.410571121245 0.059261033365 -955.695436441520 -0.284865320275 -955.746517896354 -0.051081454834 -955.827183088226 -0.080665191872 -955.831042285068 -0.003859196842 -955.831387087615 -0.000344802547 -955.831528939198 -0.000141851583 -955.831537879014 -0.000008939817 -955.831732350818 -0.000194471803 -955.831732511357 -0.000000160539 -955.831732803226 -0.000000291869 -955.831733001027 -0.000000197801 -955.831733017886 -0.000000016858 -955.831733019498 -0.000000001613 -955.831733019687 -0.000000000189 -955.831733019708 -0.000000000021 -955.831733019711 -0.000000000003 -955.831733020 18 9.523619932653e+02 -5.585352910698e+03 1.999845407804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48282960e+00 -5.32780747e-02 2.00059458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006027931 0.010680894 -0.036401297 0.010603780 -0.015621737 0.001093751 -0.000120442 -0.004235497 0.025865632 0.064974396 0.022316839 0.017437165 -0.003689363 -0.003437423 0.006552121 0.003931192 -0.002939415 -0.007706527 -0.003422209 0.000568978 0.008528969 -0.004737468 0.026230709 -0.007154251 0.004941536 0.001687425 -0.001178663 0.003808694 -0.005794083 -0.001985734 -0.036338837 -0.012094776 -0.009432468 0.001905886 0.001364908 0.012544263 0.004147320 0.000385766 -0.008545089 0.003627976 -0.003315526 -0.006828593 0.004028870 -0.001735045 0.010258203 -0.003649884 -0.000939853 0.007649656 -0.004777049 -0.002867921 -0.007424705 -0.003339563 0.002749468 -0.008783020 -0.002583979 0.003939036 0.007295755 -0.010439443 -0.005302849 0.000393639 -0.007832625 0.008148309 -0.000894642 -0.008515027 -0.002353763 0.001165642 -0.000893268 -0.007645510 -0.003260317 0.001028140 -0.006453412 0.005431450 0.006460778 -0.004788238 0.000808068 -0.000491308 -0.000478476 -0.001376587 0.001362206 0.000643061 -0.001136280 0.000839741 -0.000589157 -0.002323736 0.000243013 -0.000820471 -0.000644467 -0.001808516 -0.000624278 0.003949188 -0.002322273 -0.001204382 -0.003730299 -0.001801766 0.001196434 -0.003932565 -0.001495102 0.002085676 0.003798435 -0.004284083 -0.002102154 0.000233325 -0.003333393 0.003346462 -0.000266022 0.064974396 0.010533306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.847236605264 -955.847259470443 -0.000022865180 -955.847259126423 0.000000344020 -955.847259607828 -0.000000481405 -955.847259650315 -0.000000042487 -955.847259662657 -0.000000012342 -955.847259663037 -0.000000000380 -955.847259663069 -0.000000000031 -955.847259663058 0.000000000011 -955.847259663 9 9.512680140423e+02 -5.535844369733e+03 1.975724578796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832075 -18.809563 -18.795058 -18.784639 -10.054829 -10.033768 -10.007561 -9.996925 -9.938598 -9.933684 -9.928054 -9.916028 -9.915728 -9.914959 -9.914803 -9.914223 -9.913794 -9.913689 -9.913452 -9.913100 -9.910936 -1.043216 -1.000823 -0.965456 -0.954911 -0.793033 -0.786898 -0.750995 -0.711290 -0.690505 -0.683545 -0.682176 -0.660789 -0.631811 -0.601014 -0.560142 -0.557351 -0.551697 -0.534821 -0.512569 -0.496911 -0.489324 -0.469837 -0.458076 -0.449609 -0.446875 -0.420027 -0.416403 -0.413926 -0.402335 -0.397866 -0.389296 -0.387049 -0.383249 -0.379612 -0.372380 -0.368014 -0.350145 -0.338632 -0.329584 -0.327705 -0.319832 -0.315778 -0.313651 -0.309047 -0.301928 -0.277931 -0.272067 -0.253348 -0.248228 -0.236742 -0.233304 -0.228997 -0.226618 -0.079913 -0.058791 -0.052625 -0.044002 -0.041624 -0.012545 0.029031 0.037002 0.059687 0.077976 0.081385 0.084575 0.092934 0.100812 0.104412 0.114190 0.122121 0.125331 0.128678 0.131461 0.134753 0.138583 0.143297 0.155702 0.160940 0.167059 0.175001 0.181554 0.190084 0.199011 0.208901 0.214205 0.222705 0.227691 0.231166 0.242807 0.244294 0.253391 0.263627 0.266561 0.268212 0.277956 0.285196 0.290848 0.300057 0.301322 0.311793 0.318528 0.319151 0.326650 0.333970 0.335546 0.343896 0.351857 0.355887 0.357738 0.365767 0.370109 0.376773 0.379985 0.389319 0.391839 0.396878 0.399174 0.402353 0.411758 0.415544 0.419578 0.437852 0.446702 0.450263 0.451908 0.475726 0.476547 0.487775 0.496225 0.501064 0.514221 0.523395 0.549046 0.558545 0.567890 0.578314 0.582064 0.600086 0.609962 0.614855 0.617480 0.629402 0.641920 0.644000 0.653117 0.675839 0.688898 0.693874 0.715937 0.726143 0.731923 0.763837 0.764669 0.777943 0.808074 0.826794 0.843297 0.859442 0.874847 0.887492 0.894915 0.905087 0.911856 0.915588 0.937612 0.948752 0.964926 0.987612 0.995095 0.997970 1.022897 1.038038 1.047665 1.064468 1.073144 1.097558 1.120337 1.136013 1.154991 1.161782 1.195122 1.208686 1.228923 1.265626 1.294232 1.303300 1.336290 1.365917 1.382014 1.413119 1.495370 1.525157 1.631303 1.713249 1.729345 1.798076 22.263420 22.378247 22.410962 22.464439 22.543012 22.549244 22.553027 22.557418 22.612591 22.618452 22.645867 22.677963 22.681651 22.695580 22.700974 22.772185 22.775882 41.478165 41.514299 41.526957 41.555470 29.114705 29.116546 29.117127 29.116529 15.957099 15.957516 15.958899 15.954839 15.953462 15.953648 15.953724 15.955659 15.955811 15.954328 15.955608 15.955343 15.954415 15.955650 15.956127 15.953973 15.954408 2.346343 2.486416 2.507364 2.794788 1.554219 1.503364 1.641321 1.660043 1.642728 1.613884 1.611628 1.998048 1.684680 1.774314 1.438157 1.462280 1.556678 1.675626 1.669140 1.231583 1.542886 1.180912 1.563026 1.404834 1.348862 1.467531 1.471595 1.481652 1.536167 1.971658 1.575209 1.473212 1.297729 1.223181 1.567156 1.765315 1.612682 1.643468 1.188882 1.610537 1.494034 1.586454 1.665259 1.427357 1.819845 2.107891 2.331623 2.365075 2.164946 1.160007 1.193531 1.472053 1.361416 2.129109 1.694718 1.418727 1.457230 1.455525 2.251891 1.880245 2.359648 2.512679 1.497485 1.456320 1.776321 1.412236 1.741579 1.323502 2.008549 1.360577 1.350352 1.396917 1.436561 1.298402 1.488795 1.416259 1.645421 1.473067 1.356774 1.599266 1.434739 1.889272 1.670456 1.339744 1.169613 1.328520 1.571356 1.227876 1.355597 1.633873 1.510693 1.487784 1.503664 1.383300 1.605332 1.798730 1.507446 1.701159 1.992220 1.491801 1.635654 1.676396 1.450598 1.715900 1.936965 1.620716 1.803081 1.742732 1.867278 1.837542 1.788787 1.748721 1.760276 1.847548 2.039055 1.962860 1.586198 1.654683 1.792154 1.920748 1.944670 2.029269 2.238985 2.087829 2.023284 2.118116 1.728370 1.847878 2.173665 2.850725 2.308520 1.997530 1.954073 2.127711 2.235088 2.216433 2.203843 2.375938 1.898997 2.864702 3.106638 2.291659 1.830224 2.316013 2.169883 2.164650 2.366438 2.330949 2.866244 2.749088 2.354930 2.621301 2.517267 2.404807 2.722968 2.870229 2.660361 2.757333 2.774576 2.842134 2.771426 2.912308 2.736434 2.809544 2.949368 2.866293 2.888463 2.817522 2.861322 2.967605 2.949480 3.051418 3.034030 3.041568 2.873678 2.890342 3.034057 2.661479 2.607230 2.673448 2.692653 2.673701 2.787770 3.118409 2.886818 2.895718 3.317348 3.057875 2.969700 2.899873 2.963540 3.002997 4.999989 5.328272 5.239500 5.260380 57.412203 57.406301 57.402168 57.405417 57.409223 57.405967 57.406321 57.405809 57.395525 57.399945 57.398412 57.396704 57.397703 57.404145 57.389436 57.381666 57.383025 105.847200 105.843539 105.843143 105.842779 9.512680140423D+02 PT3809.100S 2018-04-22T09:48:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272812 -0.191345 -0.456832 -0.145661 0.131232 0.061400 -0.146129 -0.599702 0.350707 0.410366 0.172184 -0.399304 -0.404464 -0.394375 -0.397392 -0.235670 -0.229233 -0.243903 -0.226047 -0.242817 -0.242846 0.267770 0.279566 0.289926 0.358291 0.289774 0.271959 0.266071 0.283513 0.232471 0.231710 0.233078 0.232223 0.233293 0.232997 0.00000 -10.03377 -10.00756 -9.99693 -9.93860 -9.93368 -9.92805 -9.91603 -9.91573 -9.91496 -9.91480 -9.91422 -9.91379 -9.91369 -9.91345 -9.91310 -9.91094 -1.04322 -1.00082 -0.96546 -0.95491 -0.79303 -0.78690 -0.75100 -0.71129 -0.69051 -0.68355 -0.68218 -0.66079 -0.63181 -0.60101 -0.56014 -0.55735 -0.55170 -0.53482 -0.51257 -0.49691 -0.48932 -0.46984 -0.45808 -0.44961 -0.44687 -0.42003 -0.41640 -0.41393 -0.40233 -0.39787 -0.38930 -0.38705 -0.38325 -0.37961 -0.37238 -0.36801 -0.35015 -0.33863 -0.32958 -0.32770 -0.31983 -0.31578 -0.31365 -0.30905 -0.30193 -0.27793 -0.27207 -0.25335 -0.24823 -0.23674 -0.23330 -0.22900 -0.22662 -0.07991 -0.05879 -0.05263 -0.04400 -0.04162 -0.01255 0.02903 0.03700 0.05969 0.07798 0.08139 0.08458 0.09293 0.10081 0.10441 0.11419 0.12212 0.12533 0.12868 0.13146 0.13475 0.13858 0.14330 0.15570 0.16094 0.16706 0.17500 0.18155 0.19008 0.19901 0.20890 0.21420 0.22271 0.22769 0.23117 0.24281 0.24429 0.25339 0.26363 0.26656 0.26821 0.27796 0.28520 0.29085 0.30006 0.30132 0.31179 0.31853 0.31915 0.32665 0.33397 0.33555 0.34390 0.35186 0.35589 0.35774 0.36577 0.37011 0.37677 0.37998 0.38932 0.39184 0.39688 0.39917 0.40235 0.41176 0.41554 0.41958 0.43785 0.44670 0.45026 0.45191 0.47573 0.47655 0.48778 0.49622 0.50106 0.51422 0.52340 0.54905 0.55854 0.56789 0.57831 0.58206 0.60009 0.60996 0.61485 0.61748 0.62940 0.64192 0.64400 0.65312 0.67584 0.68890 0.69387 0.71594 0.72614 0.73192 0.76384 0.76467 0.77794 0.80807 0.82679 0.84330 0.85944 0.87485 0.88749 0.89492 0.90509 0.91186 0.91559 0.93761 0.94875 0.96493 0.98761 0.99509 0.99797 1.02290 1.03804 1.04767 1.06447 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13273 0.85887 0.97468 0.97662 1.13632 1.18812 0.98563 0.33881 0.37493 0.31163 1.13243 0.85921 0.95519 0.88751 1.08284 1.11218 1.21927 0.24999 0.27309 0.43349 1.13235 0.85939 0.94178 0.94129 1.18299 1.20507 1.04769 0.38805 0.40932 0.34971 1.13256 0.85909 0.98362 0.84893 1.08099 1.27161 1.01540 0.20802 0.41842 0.34893 1.17446 0.81362 0.75169 0.56774 0.91742 0.89814 0.71404 -0.09877 0.03075 0.04267 1.17448 0.81366 0.73300 0.61281 0.90406 0.87635 0.72629 0.09823 0.08469 -0.03201 1.17449 0.81397 0.77230 0.55355 0.76144 0.93301 0.81802 0.05565 0.17372 0.09264 1.17423 0.81403 0.72638 0.67171 0.84349 0.89673 0.95915 0.07159 0.14855 0.27353 1.17434 0.81381 0.74809 0.48700 0.85782 0.81955 0.92770 -0.08256 0.14141 -0.22696 1.17436 0.81386 0.75027 0.43274 0.82806 0.83659 0.93148 0.00491 0.03247 -0.21689 1.17468 0.81391 0.80418 0.28179 0.90217 0.79597 0.72220 0.06644 0.12470 0.13990 1.17438 0.81394 0.75294 0.57247 0.88320 0.80257 0.92843 0.08338 0.17906 0.19533 1.17437 0.81400 0.75003 0.57505 0.89207 0.79435 0.93024 0.09334 0.18565 0.18853 1.17436 0.81400 0.75040 0.55823 0.83419 0.85687 0.93032 0.15522 0.12262 0.18828 1.17438 0.81402 0.75115 0.56588 0.83128 0.84482 0.93998 0.15936 0.11827 0.20758 1.17441 0.81410 0.75493 0.53065 0.88453 0.79467 0.92606 0.07991 0.16960 0.10033 1.17441 0.81413 0.75463 0.52981 0.88272 0.79898 0.92393 0.05352 0.20674 0.08780 1.17441 0.81412 0.75478 0.53635 0.82842 0.84422 0.93267 0.15405 0.11142 0.08705 1.17442 0.81413 0.75467 0.53080 0.82579 0.84660 0.93124 0.13729 0.12648 0.07905 1.17443 0.81415 0.75628 0.53680 0.89844 0.79822 0.90328 0.16423 0.20975 -0.01506 1.17442 0.81415 0.75572 0.54139 0.83578 0.85640 0.90903 0.19582 0.18384 -0.02614 0.51170 0.22292 0.50408 0.21446 0.50014 0.20689 0.48372 0.15635 0.51144 0.19649 0.51204 0.21812 0.51441 0.22256 0.51201 0.20633 0.51569 0.25484 0.51577 0.25564 0.51578 0.25510 0.51587 0.25586 0.51559 0.25286 0.51563 0.25416 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278331 -0.205210 -0.457655 -0.167570 0.188241 0.008435 -0.148782 -0.579396 0.339804 0.412158 0.174052 -0.385702 -0.397631 -0.384490 -0.406707 -0.229203 -0.226669 -0.237481 -0.220477 -0.240512 -0.240424 0.265380 0.281453 0.292975 0.359936 0.292074 0.269841 0.263025 0.281659 0.229466 0.228592 0.229117 0.228274 0.231546 0.230209 0.00000 -1.61940436e+00 -8.92396023e-02 1.35501862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1161 -0.2268 0.3444 4.1367 -137.8639 -112.4292 -115.4792 0.4833 1.2003 1.0373 -15.9398 9.4949 6.4449 0.4833 1.2003 1.0373 -142.0275 7.3711 10.5459 -28.7888 -9.4715 3.4836 -8.2120 -1.4828 -5.7041 -8.4894 -4029.2712 -2917.4581 -939.8001 8.8514 21.2190 -182.0192 -214.2610 54.7735 -245.7106 -912.7041 -679.6373 -575.3660 -100.7268 17.9045 -34.3630 0 -955.8472597 6.719E-9 3.698E-5 -11.8508333,7.0591926,4.7916406,0.3593343,0.8923822,0.7711932 C01 [X(C17H14O4)] -1.6194044 -0.0892396 0.1355019 @ -0.000111758 0.000027656 0.000049727 0.000075217 0.000023018 -0.000002136 0.000022055 0.000016819 -0.000009625 0.000019024 0.000016921 0.000018028 0.000094773 0.000042282 -0.000164861 -0.000089881 0.000014125 -0.000021346 0.000053555 -0.000083115 0.000099341 0.000010942 0.000138012 0.000036936 -0.000032416 -0.000039045 0.000015982 0.000015485 -0.000017517 0.000015362 -0.000103273 -0.000058633 -0.000016224 0.000007578 0.000011119 -0.000029371 0.000006758 -0.000004487 0.000008177 0.000005385 -0.000013966 0.000028419 -0.000009405 0.000026932 -0.000005889 -0.000004518 -0.000016162 -0.000022209 0.000005949 0.000005810 0.000007669 -0.000012364 0.000022926 0.000024211 0.000007202 -0.000023729 -0.000001868 0.000030716 0.000009322 -0.000002428 0.000004889 -0.000027347 -0.000009259 -0.000014073 0.000024904 -0.000032771 0.000031594 -0.000017048 0.000008628 -0.000015199 -0.000021638 -0.000014429 -0.000021629 -0.000014197 0.000011828 0.000000329 -0.000018304 -0.000004477 0.000002805 0.000004131 0.000001237 -0.000003661 0.000014029 0.000008630 -0.000003654 -0.000008357 0.000003315 0.000007360 -0.000008694 -0.000015590 0.000009592 0.000003127 0.000001847 -0.000001332 -0.000001897 0.000016225 -0.000005609 -0.000013390 -0.000002788 0.000016155 -0.000000698 -0.000008981 0.000001410 -0.000012912 0.000008691 268.17949999999985 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,10,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1/rA:35OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s5;s6;s5;s6;s2s4s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000296683 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,10,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1/rA:35OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s5;s6;s5;s6;s2s4s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22369.inp" -scrdir="/scratch/" chk=000296683-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 000296683 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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| 0.000493 0.000090 0.087820 0.024739 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.192655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.0045124298 238 560 238 74 74 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 35 35 35 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,10,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1/rA:35OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s5;s6;s5;s6;s2s4s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.502774 0.000000 3.785337 3.355362 0.000000 4.188171 2.292690 3.945297 0.000000 1.552662 2.580957 2.453143 4.239962 0.000000 2.582821 2.923644 1.480849 3.701670 1.550147 0.000000 1.477522 1.437212 3.243550 3.592082 1.504818 2.564712 0.000000 2.783963 2.509578 2.485343 2.463994 2.543991 1.558471 2.815724 0.000000 2.571628 3.884650 3.177133 5.694933 1.503870 2.659348 2.604603 3.961918 0.000000 3.419150 4.387137 2.427108 4.923324 2.570985 1.531350 3.876302 2.511653 3.141469 0.000000 3.026414 1.436565 3.073095 1.237462 3.011391 2.593024 2.482290 1.522354 4.482443 3.903809 0.000000 3.898139 4.799878 3.075319 6.398896 2.549423 3.120983 3.720032 4.635602 1.420266 3.340964 5.254083 0.000000 2.858716 4.613148 4.572995 6.623892 2.523633 3.889901 3.184560 4.996203 1.419083 4.247482 5.410164 2.450198 0.000000 3.335779 4.979030 3.745073 5.642694 3.028335 2.545168 4.280204 3.197514 3.435251 1.417572 4.589470 3.926799 4.128072 0.000000 4.799286 5.450554 2.737062 5.678892 3.772018 2.563869 5.076868 3.459041 4.123258 1.413925 4.823693 3.852301 5.314956 2.447947 0.000000 5.017885 6.079420 4.421226 7.785347 3.839316 4.511268 4.908147 6.029249 2.452517 4.533163 6.637513 1.411376 2.820832 4.919212 4.887056 0.000000 4.265851 5.935658 5.566756 7.972271 3.825017 5.073999 4.519681 6.311432 2.456024 5.236757 6.763067 2.828049 1.411428 5.082165 6.104594 2.442832 0.000000 4.674977 6.379864 4.867198 6.883567 4.391363 3.846378 5.681074 4.445715 4.559528 2.451378 5.903443 4.823963 5.115717 1.411005 2.825833 5.575479 5.829854 0.000000 5.809950 6.755306 4.144419 6.914560 4.934140 3.859771 6.303682 4.638017 5.098346 2.449261 6.088372 4.764666 6.113399 2.823198 1.413609 5.548043 6.739392 2.444203 0.000000 5.173736 6.568526 5.510995 8.486937 4.344413 5.331731 5.240432 6.754282 2.840904 5.362101 7.295428 2.453775 2.449418 5.429911 5.929458 1.414072 1.413665 6.043571 6.496249 0.000000 5.764727 7.155714 5.032005 7.445844 5.189679 4.365206 6.561897 5.045700 5.286443 2.834989 6.551401 5.193228 6.033360 2.449900 2.452071 5.868148 6.621742 1.414710 1.413236 6.553244 0.000000 2.192404 2.062078 4.020540 4.354127 2.280487 3.545443 1.093893 3.897453 2.858497 4.817602 3.380734 3.950871 3.099075 5.172877 5.985464 4.932483 4.285794 6.542948 7.203248 5.077338 7.447203 0.000000 3.868209 3.389092 2.698319 2.623994 3.494651 2.182448 3.864256 1.101944 4.810253 2.738483 2.139123 5.263784 5.942147 3.570868 3.271204 6.651630 7.200115 4.602756 4.375394 7.510675 4.942271 4.927589 0.000000 2.525563 2.963214 3.431089 2.999513 2.826215 2.183232 3.076045 1.104465 4.201040 2.714551 2.137287 5.075958 4.999770 2.876888 3.841622 6.404688 6.346067 4.069837 4.800130 6.955619 4.898139 4.144049 1.785834 0.000000 3.871388 2.811974 0.992113 3.436919 2.667943 2.041785 2.982104 2.636725 3.516305 3.299285 2.686980 3.545113 4.838310 4.533536 3.707464 4.867916 5.876141 5.743448 5.119138 5.893823 5.990023 3.648130 2.925689 3.667405 0.000000 4.278424 4.751850 2.326073 6.037913 2.762384 2.798454 3.943869 4.320596 2.178599 3.027472 4.985357 1.093320 3.440288 3.961084 3.235342 2.179060 3.921364 4.840751 4.269360 3.445192 4.975611 4.336049 4.759242 4.942631 2.889080 0.000000 2.409295 4.414735 5.065113 6.450294 2.712933 4.157616 3.003651 4.969952 2.173599 4.601774 5.268420 3.438569 1.095075 4.282299 5.832396 3.915646 2.181772 5.316957 6.628588 3.444269 6.413796 2.870654 5.996757 4.786312 5.249224 4.339518 0.000000 2.579405 4.587433 4.138910 5.478856 2.754542 2.744249 3.785179 3.191468 3.252093 2.183946 4.382614 4.107497 3.662818 1.096450 3.442826 5.089266 4.740253 2.174821 3.919626 5.365461 3.441381 4.617274 3.823985 2.623521 4.764089 4.358486 3.559903 0.000000 5.257993 5.440674 2.332974 5.530261 4.055335 2.758317 5.234502 3.628668 4.438412 2.167703 4.792954 3.969795 5.761013 3.433926 1.093352 5.026610 6.531517 3.919108 2.185940 6.226771 3.447152 6.101813 3.300448 4.275550 3.240093 3.106920 6.353298 4.339834 0.000000 6.004362 6.878002 4.823641 8.446676 4.717919 5.160500 5.811753 6.709443 3.442097 5.076595 7.351421 2.170965 3.916477 5.588378 5.140860 1.095654 3.437206 6.102663 5.697093 2.179200 6.157236 5.858993 7.207280 7.175261 5.297163 2.503113 5.011248 5.916633 5.140809 0.000000 4.860066 6.651278 6.604053 8.751023 4.696383 6.017335 5.221552 7.154667 3.445969 6.161703 7.551747 3.923690 2.173789 5.838247 7.084974 3.437769 1.095672 6.507264 7.644888 2.179641 7.388602 4.872116 8.088993 7.079828 6.879842 5.017005 2.510236 5.372461 7.572317 4.345716 0.000000 5.064601 7.015266 5.851695 7.584084 5.049779 4.717449 6.248168 5.202349 5.148596 3.442187 6.603471 5.549238 5.440969 2.173521 3.921452 6.174741 6.078599 1.095630 3.438573 6.425934 2.180461 7.053414 5.434860 4.641184 6.686776 5.720388 5.502528 2.498729 5.014703 6.759283 6.597364 0.000000 6.842182 7.614617 4.760627 7.633166 5.874415 4.737013 7.232854 5.492142 5.981456 3.439692 6.895038 5.459201 7.038920 3.918969 2.175379 6.132915 7.570143 3.438669 1.095776 7.170711 2.178812 8.117966 5.088858 5.748962 5.714615 4.845915 7.626077 5.015398 2.516464 6.099894 8.496257 4.346428 0.000000 6.233497 7.634359 6.519151 9.571499 5.440041 6.400972 6.305137 7.840337 3.936559 6.351350 8.385406 3.446075 3.442794 6.372504 6.816286 2.182040 2.181457 6.847965 7.262846 1.095656 7.281928 6.073809 8.576079 8.033886 6.904799 4.350237 4.351341 6.334064 7.101339 2.513768 2.514262 7.162126 7.857792 0.000000 6.772277 8.237933 6.094037 8.474194 6.252391 5.460803 7.628807 6.096763 6.263829 3.930697 7.611153 6.113934 6.913624 3.442645 3.445421 6.640802 7.381947 2.181536 2.181217 7.261358 1.095708 8.498830 5.939644 5.892933 7.060287 5.923244 7.290602 4.345517 4.355070 6.848433 8.081685 2.513777 2.513250 7.888259 0.000000 C17H14O4 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,18,19,16,17,14,15,12,13,8,10,9,11,7,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1/rA:35OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s5;s6;s5;s6;s2s4s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3707326 0.3127428 0.2083970 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= 11935 NPrTT= 61908 LenC2= 10869 LenP2D= 35673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.495656747685 -955.360141683865 0.135515063821 -955.690707786885 -0.330566103020 -955.775768661700 -0.085060874815 -955.840718295748 -0.064949634047 -955.846349160975 -0.005630865227 -955.846837685914 -0.000488524939 -955.847024291709 -0.000186605795 -955.847037442986 -0.000013151277 -955.847202062198 -0.000164619212 -955.847201097231 0.000000964968 -955.847202624496 -0.000001527265 -955.847202677882 -0.000000053386 -955.847202719118 -0.000000041236 -955.847202721598 -0.000000002480 -955.847202721876 -0.000000000277 -955.847202721876 0.000000000000 -955.847202721854 0.000000000022 -955.847202722 18 9.512685207807e+02 -5.535845228390e+03 1.975724992458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295719. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.51D+02 7.20D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.05D+01 1.51D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.71D-01 7.00D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.93D-04 1.63D-03. 90 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 9.41D-08 3.50D-05. 11 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 9.74D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.43D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.599 -6.431 179.726 4.397 14.940 158.591 371.897 -20.891 306.242 15.501 54.979 361.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3551.900S 2018-04-22T10:02:57.000+02:00 -18.83208 -18.80956 -18.79506 -18.78464 -10.05483 -10.03377 -10.00754 -9.99692 -9.93858 -9.93367 -9.92803 -9.91603 -9.91573 -9.91495 -9.91480 -9.91422 -9.91378 -9.91368 -9.91344 -9.91310 -9.91092 -1.04322 -1.00082 -0.96545 -0.95491 -0.79303 -0.78690 -0.75099 -0.71129 -0.69050 -0.68355 -0.68217 -0.66079 -0.63181 -0.60101 -0.56014 -0.55735 -0.55170 -0.53482 -0.51257 -0.49691 -0.48932 -0.46984 -0.45807 -0.44961 -0.44687 -0.42002 -0.41640 -0.41392 -0.40233 -0.39786 -0.38929 -0.38704 -0.38325 -0.37961 -0.37238 -0.36801 -0.35014 -0.33863 -0.32957 -0.32770 -0.31983 -0.31577 -0.31365 -0.30905 -0.30193 -0.27793 -0.27207 -0.25335 -0.24823 -0.23674 -0.23330 -0.22899 -0.22662 -0.07991 -0.05879 -0.05262 -0.04400 -0.04162 -0.01254 0.02903 0.03699 0.05969 0.07798 0.08141 0.08458 0.09293 0.10082 0.10443 0.11419 0.12212 0.12534 0.12868 0.13147 0.13475 0.13857 0.14331 0.15571 0.16095 0.16706 0.17500 0.18155 0.19011 0.19902 0.20890 0.21419 0.22281 0.22770 0.23115 0.24294 0.24431 0.25341 0.26364 0.26656 0.26822 0.27793 0.28520 0.29093 0.30008 0.30133 0.31182 0.31854 0.31917 0.32665 0.33396 0.33556 0.34391 0.35185 0.35589 0.35776 0.36577 0.37016 0.37680 0.37999 0.38931 0.39184 0.39690 0.39915 0.40240 0.41177 0.41558 0.41959 0.43785 0.44672 0.45029 0.45193 0.47574 0.47657 0.48780 0.49624 0.50108 0.51425 0.52342 0.54908 0.55855 0.56791 0.57833 0.58211 0.60011 0.60998 0.61486 0.61748 0.62944 0.64186 0.64401 0.65314 0.67586 0.68895 0.69387 0.71595 0.72614 0.73194 0.76387 0.76467 0.77795 0.80809 0.82680 0.84332 0.85945 0.87486 0.88751 0.89492 0.90509 0.91186 0.91559 0.93763 0.94875 0.96492 0.98763 0.99512 0.99797 1.02289 1.03811 1.04764 1.06451 1.07314 1.09763 1.12035 1.13603 1.15499 1.16179 1.19512 1.20868 1.22892 1.26565 1.29424 1.30334 1.33636 1.36595 1.38202 1.41314 1.49539 1.52518 1.63129 1.71325 1.72933 1.79808 22.26343 22.37825 22.41096 22.46444 22.54302 22.54925 22.55303 22.55742 22.61260 22.61846 22.64588 22.67797 22.68166 22.69559 22.70099 22.77219 22.77589 41.47816 41.51430 41.52696 41.55547 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278334 -0.205204 -0.457631 -0.167559 0.188210 0.008387 -0.148796 -0.579110 0.339768 0.412747 0.173907 -0.385769 -0.397547 -0.384860 -0.406816 -0.229213 -0.226686 -0.237612 -0.220486 -0.240466 -0.240417 0.265411 0.281416 0.292862 0.359932 0.292086 0.269765 0.263047 0.281717 0.229471 0.228604 0.229160 0.228282 0.231541 0.230194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.278334 -0.205204 -0.097700 -0.167559 0.188210 0.008387 0.116615 -0.004832 0.339768 0.412747 0.173907 -0.093683 -0.127781 -0.121812 -0.125099 0.000258 0.001918 -0.008452 0.007796 -0.008925 -0.010223 0.00000 -1.59353762e+00 3.22443362e-01 7.96426354e-02 2.10599447e+02 -6.43085466e+00 1.79725775e+02 4.39709402e+00 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