Gaussian 09 GINC-KIMIK2024 CBGUSER 000294400 EM64L-G09RevD.01 23-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 260.15749999999986 0 1 AuxInfo=1/0/N:19,8,9,14,20,17,18,15,16,12,6,13,11,10,7,3,5,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:40OOOO1O1CCCCC3C3CC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s1;s12;s2;s13;s13;s15;s16;s14;s17s18;s6;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28990.inp" -scrdir="/scratch/" chk=000294400.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 000294400 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 7 12 10 14 11 32 10 11 7 8 9 21 10 11 22 23 24 25 26 27 13 28 29 15 16 19 30 31 17 33 18 34 20 35 20 36 37 38 39 40 1.4271 1.4543 1.3622 1.4693 1.3723 0.9979 1.2078 1.2061 1.5632 1.5259 1.528 1.1241 1.5476 1.5432 1.1003 1.0961 1.0979 1.0963 1.0959 1.0996 1.5032 1.1109 1.106 1.4018 1.403 1.5124 1.1059 1.1056 1.398 1.0903 1.3969 1.0906 1.3984 1.0889 1.3991 1.0885 1.0966 1.102 1.097 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 10 11 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 22 22 23 6 6 6 25 25 26 2 2 4 3 3 5 1 1 1 13 13 28 12 12 15 2 2 2 19 19 30 13 13 17 13 13 18 15 15 20 16 16 20 14 14 14 37 37 38 17 17 18 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 12 14 32 8 9 21 9 21 21 6 10 11 10 11 11 22 23 24 23 24 24 25 26 27 26 27 27 4 7 7 5 7 7 13 28 29 28 29 29 15 16 16 19 30 31 30 31 31 17 33 33 18 34 34 20 35 35 20 36 36 37 38 39 38 39 39 18 40 40 118.5271 117.7803 112.2779 111.3862 109.9668 105.2953 111.8201 109.0839 109.0544 102.0171 110.5792 108.7209 113.5325 113.2651 108.5128 112.123 110.8769 111.6656 107.0186 107.6891 107.2114 112.2365 111.0204 111.1097 107.1464 107.7922 107.3033 123.5935 109.9202 126.4725 119.9364 111.5079 128.5542 110.5101 100.3094 110.6586 111.8234 113.948 108.7553 120.4031 119.7635 119.83 110.2078 108.0174 100.1733 113.1146 113.601 110.8398 119.9301 120.2534 119.8125 120.0468 119.456 120.4911 120.1678 119.7717 120.0605 120.0614 119.9037 120.0344 111.4274 111.0741 111.8692 107.3326 107.7529 107.1542 119.9623 120.0174 120.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 14 14 10 10 10 32 32 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 1 1 6 6 11 11 1 1 6 6 10 10 1 1 28 28 29 29 12 12 16 16 12 12 15 15 2 2 2 30 30 30 31 31 31 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 12 12 12 10 10 14 14 14 11 11 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 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 6 10 11 13 28 29 4 7 19 30 31 5 7 1 10 11 1 10 11 1 10 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 4 2 4 2 4 3 5 3 5 3 5 15 16 15 16 15 16 17 33 17 33 18 34 18 34 37 38 39 37 38 39 37 38 39 20 35 20 35 20 36 20 36 18 40 18 40 17 40 17 40 -173.5662 -52.5043 66.5307 87.2353 -154.6352 -39.9365 -5.5854 173.1393 75.7696 -48.2595 -164.264 -2.7673 177.6369 168.0655 49.074 -75.2732 -67.394 173.6145 49.2673 49.9582 -69.0333 166.6195 55.7716 175.3221 -65.1876 -67.7206 51.8299 171.3201 171.5736 -68.8758 50.6144 -71.447 168.6647 49.3301 52.8428 -67.0456 173.6199 173.5656 53.6773 -65.6572 -77.5112 101.1677 36.4475 -144.8735 163.3278 -17.9933 165.7425 -13.8096 53.0991 -126.453 -73.935 106.5129 -131.8031 48.8627 117.365 -61.9692 -6.4717 174.1941 -178.9417 1.7925 0.3921 -178.8737 179.1579 -1.7343 -0.1802 178.9276 173.3815 -67.0009 52.6864 -65.5893 54.0283 173.7155 61.8994 -178.483 -58.7958 -0.2465 179.7865 179.0225 -0.9445 -0.1783 -179.9147 -179.2767 0.9869 -0.1121 179.7179 179.8547 -0.3153 0.3248 -179.5052 -179.9391 0.2309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11858 LenP2D= 38275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.70D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00301 0.00392 0.00569 0.00591 0.00622 0.00750 0.00909 0.01209 0.01627 0.02031 0.02066 0.02079 0.02095 0.02104 0.02106 0.02110 0.02112 0.02117 0.02167 0.02713 0.03008 0.04003 0.04647 0.05023 0.05131 0.05302 0.05409 0.05476 0.05541 0.05609 0.05687 0.05804 0.05880 0.06036 0.06631 0.07435 0.09143 0.09472 0.11627 0.11703 0.13718 0.14221 0.15155 0.15592 0.15938 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16007 0.16010 0.16039 0.16099 0.17766 0.18195 0.18793 0.20926 0.21899 0.21999 0.22025 0.23431 0.24406 0.24762 0.25113 0.25385 0.25644 0.26039 0.27487 0.28214 0.28735 0.29194 0.29691 0.30569 0.31080 0.31251 0.32231 0.32433 0.33026 0.33059 0.33294 0.33449 0.33715 0.33909 0.33971 0.34060 0.34089 0.34119 0.34135 0.34164 0.34731 0.34765 0.34942 0.34981 0.35001 0.35196 0.36085 0.38731 0.41642 0.41676 0.45166 0.45455 0.45847 0.46228 0.48137 0.48722 0.50729 0.52940 0.86108 1.01468 RFO step: Lambda=-2.88025867D-07. 1 2 3 0.00176246 0.00000183 0.00000000 0.00000139 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.78002 2.82271 2.60914 2.83605 2.63655 1.88225 2.36947 2.35604 2.96693 2.91986 2.92313 2.09095 2.93262 2.93122 2.08317 2.08913 2.08524 2.09147 2.08834 2.08306 2.87296 2.08703 2.08537 2.67661 2.68159 2.89249 2.08530 2.08074 2.67353 2.07185 2.66768 2.07081 2.67144 2.07101 2.67645 2.07129 2.08981 2.08359 2.08600 2.07125 2.05895 2.03442 1.90448 2.00447 1.92716 1.79721 1.94026 1.88903 1.89751 1.80796 1.90370 1.90822 1.99262 1.95692 1.89154 1.95031 1.89653 1.95288 1.88982 1.89168 1.88038 1.94300 1.91331 1.94116 1.87555 1.89393 1.89509 2.17083 1.94371 2.16531 2.13275 1.94706 2.20289 1.96263 1.78866 1.93575 1.93488 1.94932 1.88494 2.10528 2.10049 2.07690 1.93251 1.88700 1.79989 1.95199 1.96374 1.92159 2.10505 2.08514 2.09294 2.10371 2.07866 2.10073 2.09526 2.09153 2.09639 2.09695 2.09266 2.09355 1.91052 1.93372 1.93825 1.88899 1.88700 1.90411 2.08844 2.09762 2.09712 -3.03936 -0.91084 1.15474 1.63646 -2.56831 -0.56035 -0.04989 3.00686 1.48102 -0.66296 -2.69779 -0.07317 3.10009 2.94355 0.87554 -1.28417 -1.12907 3.08611 0.92640 0.89418 -1.17382 2.94965 1.14078 -3.05823 -0.98417 -1.06305 1.02112 3.09517 3.13734 -1.06167 1.01238 -1.24962 2.96076 0.86481 0.99627 -1.07653 3.11071 3.07399 1.00119 -1.09476 -1.34167 1.71540 0.67102 -2.55510 2.86552 -0.36060 3.13125 0.02287 1.13646 -1.97192 -1.07880 2.09601 -2.30369 0.87297 1.98873 -1.11780 -0.11425 3.06240 -3.09568 0.05785 0.01132 -3.11833 3.10278 -0.05295 -0.00432 3.12314 3.06352 -1.13776 0.98127 -1.11389 0.96802 3.08705 1.05964 3.14154 -1.02261 -0.00892 3.13594 3.12068 -0.01764 -0.00509 -3.14053 -3.13237 0.01537 -0.00061 3.13976 3.13770 -0.00511 0.00757 -3.13280 -3.14018 0.00263 0.00006 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00006 -0.00003 0.00000 0.00003 -0.00010 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00009 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00008 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00003 0.00005 -0.00005 -0.00002 0.00002 -0.00004 0.00000 -0.00006 0.00000 -0.00006 0.00001 0.00001 -0.00002 -0.00003 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 0.00002 0.00023 -0.00002 0.00009 0.00001 -0.00006 0.00004 0.00004 0.00022 0.00011 0.00023 -0.00013 -0.00015 -0.00013 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00010 0.00001 -0.00004 0.00011 0.00009 0.00003 -0.00004 -0.00002 0.00011 0.00000 0.00009 0.00001 0.00006 0.00003 0.00010 0.00002 0.00005 0.00001 -0.00002 0.00003 0.00011 0.00016 -0.00024 0.00008 0.00000 0.00012 -0.00022 0.00000 0.00005 0.00019 -0.00003 0.00007 0.00000 -0.00047 0.00025 -0.00001 -0.00006 0.00011 0.00001 -0.00004 -0.00001 0.00012 -0.00008 0.00004 -0.00007 -0.00014 0.00012 0.00006 0.00005 -0.00007 0.00019 -0.00001 -0.00016 0.00007 0.00005 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0.00075 -0.00017 -0.00040 -0.00001 0.00011 0.00017 -0.00020 -0.00052 -0.00029 0.00038 -0.00208 0.00059 0.00039 0.00078 0.00058 0.00038 0.00077 0.00051 0.00031 0.00070 -0.00163 -0.00158 -0.00154 -0.00146 -0.00141 -0.00137 -0.00167 -0.00162 -0.00158 -0.00082 -0.00095 -0.00069 -0.00108 -0.00121 -0.00095 -0.00075 -0.00088 -0.00062 -0.00020 -0.00013 -0.00002 0.00004 0.00001 0.00007 -0.00095 -0.00352 -0.00124 -0.00381 -0.00106 -0.00363 -0.00193 -0.00192 -0.00203 -0.00201 -0.00179 -0.00178 -0.00021 -0.00002 -0.00022 -0.00004 0.00010 -0.00021 0.00012 -0.00019 -0.00056 -0.00052 -0.00041 -0.00020 -0.00016 -0.00005 -0.00060 -0.00057 -0.00046 0.00021 0.00017 0.00003 -0.00002 -0.00002 -0.00004 0.00030 0.00028 -0.00010 -0.00012 -0.00005 -0.00007 0.00001 0.00002 0.00003 0.00005 0.00019 -0.00004 0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00011 -0.00004 -0.00013 0.00009 0.00010 0.00002 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 -0.00006 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00008 0.00016 0.00009 -0.00017 -0.00010 0.00011 -0.00002 0.00017 0.00003 0.00029 0.00010 0.00005 -0.00006 -0.00015 -0.00020 -0.00008 0.00020 -0.00008 -0.00005 0.00003 -0.00002 -0.00003 0.00007 -0.00006 0.00003 0.00010 -0.00011 0.00011 -0.00007 0.00002 0.00004 -0.00014 0.00019 -0.00013 0.00036 0.00017 -0.00011 -0.00019 -0.00006 -0.00007 0.00006 0.00002 0.00007 0.00008 0.00000 0.00003 -0.00007 -0.00011 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00008 0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00006 0.00021 0.00005 -0.00053 -0.00051 -0.00032 -0.00043 0.00028 -0.00010 -0.00024 -0.00015 0.00134 -0.00181 0.00245 0.00217 0.00260 0.00220 0.00192 0.00235 0.00225 0.00197 0.00241 -0.00111 -0.00109 -0.00104 -0.00082 -0.00080 -0.00074 -0.00096 -0.00094 -0.00088 -0.00022 -0.00028 -0.00015 -0.00054 -0.00061 -0.00048 -0.00032 -0.00038 -0.00025 -0.00139 -0.00068 -0.00100 -0.00029 -0.00139 -0.00069 -0.00116 -0.00446 -0.00146 -0.00476 -0.00113 -0.00443 -0.00093 -0.00110 -0.00124 -0.00140 -0.00095 -0.00112 -0.00019 -0.00014 -0.00003 0.00002 0.00015 0.00001 0.00000 -0.00014 -0.00025 -0.00023 -0.00020 -0.00008 -0.00006 -0.00003 -0.00025 -0.00024 -0.00020 0.00005 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00016 0.00014 -0.00004 -0.00006 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00004 2.78021 2.82266 2.60922 2.83604 2.63653 1.88226 2.36947 2.35602 2.96681 2.91982 2.92300 2.09104 2.93272 2.93124 2.08319 2.08912 2.08520 2.09145 2.08833 2.08305 2.87295 2.08705 2.08535 2.67656 2.68152 2.89248 2.08530 2.08076 2.67350 2.07184 2.66765 2.07080 2.67140 2.07100 2.67640 2.07128 2.08980 2.08355 2.08600 2.07123 2.05904 2.03458 1.90456 2.00429 1.92706 1.79732 1.94024 1.88920 1.89755 1.80825 1.90380 1.90827 1.99256 1.95677 1.89134 1.95023 1.89673 1.95280 1.88977 1.89171 1.88036 1.94296 1.91339 1.94110 1.87558 1.89403 1.89498 2.17093 1.94364 2.16533 2.13279 1.94692 2.20308 1.96251 1.78902 1.93592 1.93476 1.94913 1.88488 2.10520 2.10055 2.07692 1.93258 1.88708 1.79990 1.95202 1.96367 1.92148 2.10504 2.08516 2.09292 2.10369 2.07866 2.10075 2.09525 2.09155 2.09638 2.09697 2.09263 2.09356 1.91043 1.93377 1.93827 1.88902 1.88699 1.90410 2.08843 2.09761 2.09714 -3.03930 -0.91063 1.15479 1.63593 -2.56882 -0.56067 -0.05032 3.00713 1.48092 -0.66320 -2.69794 -0.07182 3.09828 2.94599 0.87771 -1.28157 -1.12687 3.08803 0.92875 0.89643 -1.17185 2.95206 1.13967 -3.05932 -0.98521 -1.06388 1.02032 3.09443 3.13638 -1.06262 1.01150 -1.24984 2.96048 0.86466 0.99573 -1.07714 3.11023 3.07367 1.00081 -1.09501 -1.34306 1.71472 0.67002 -2.55539 2.86413 -0.36128 3.13009 0.01840 1.13500 -1.97668 -1.07992 2.09158 -2.30462 0.87187 1.98749 -1.11920 -0.11521 3.06129 -3.09587 0.05772 0.01129 -3.11831 3.10293 -0.05293 -0.00432 3.12300 3.06327 -1.13799 0.98107 -1.11396 0.96795 3.08702 1.05939 3.14131 -1.02281 -0.00886 3.13596 3.12068 -0.01768 -0.00507 -3.14053 -3.13221 0.01551 -0.00065 3.13970 3.13770 -0.00513 0.00757 -3.13278 -3.14016 0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000021 0.007797 0.001763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.270860e-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 R39 R40 1 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 7 12 10 14 11 32 10 11 7 8 9 21 10 11 22 23 24 25 26 27 13 28 29 15 16 19 30 31 17 33 18 34 20 35 20 36 37 38 39 40 1.4711 1.4937 1.3807 1.5008 1.3952 0.996 1.2539 1.2468 1.57 1.5451 1.5469 1.1065 1.5519 1.5511 1.1024 1.1055 1.1035 1.1068 1.1051 1.1023 1.5203 1.1044 1.1035 1.4164 1.419 1.5306 1.1035 1.1011 1.4148 1.0964 1.4117 1.0958 1.4137 1.0959 1.4163 1.0961 1.1059 1.1026 1.1039 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 10 11 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 22 22 23 6 6 6 25 25 26 2 2 4 3 3 5 1 1 1 13 13 28 12 12 15 2 2 2 19 19 30 13 13 17 13 13 18 15 15 20 16 16 20 14 14 14 37 37 38 17 17 18 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 12 14 32 8 9 21 9 21 21 6 10 11 10 11 11 22 23 24 23 24 24 25 26 27 26 27 27 4 7 7 5 7 7 13 28 29 28 29 29 15 16 16 19 30 31 30 31 31 17 33 33 18 34 34 20 35 35 20 36 36 37 38 39 38 39 39 18 40 40 117.9694 116.5636 109.1184 114.8474 110.4181 102.9726 111.1687 108.2333 108.7194 103.5886 109.0739 109.3328 114.1686 112.123 108.3775 111.7446 108.6629 111.8919 108.2787 108.3853 107.7377 111.3254 109.6247 111.2201 107.4613 108.5141 108.5808 124.3792 111.3662 124.0632 122.1978 111.5581 126.216 112.4506 102.4826 110.9103 110.8604 111.6879 107.9989 120.6234 120.3493 118.9974 110.7245 108.1169 103.1263 111.8409 112.5142 110.0989 120.6103 119.4695 119.9166 120.5337 119.0983 120.363 120.0493 119.836 120.1144 120.1466 119.9008 119.9516 109.4645 110.794 111.0535 108.231 108.1173 109.0974 119.659 120.185 120.156 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 7 14 14 10 10 10 32 32 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 7 8 8 8 21 21 21 1 1 6 6 11 11 1 1 6 6 10 10 1 1 28 28 29 29 12 12 16 16 12 12 15 15 2 2 2 30 30 30 31 31 31 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 12 12 12 10 10 14 14 14 11 11 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 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 6 10 11 13 28 29 4 7 19 30 31 5 7 1 10 11 1 10 11 1 10 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 4 2 4 2 4 3 5 3 5 3 5 15 16 15 16 15 16 17 33 17 33 18 34 18 34 37 38 39 37 38 39 37 38 39 20 35 20 35 20 36 20 36 18 40 18 40 17 40 17 -174.1426 -52.1871 66.1615 93.7622 -147.1535 -32.1058 -2.8584 172.2802 84.856 -37.9848 -154.5722 -4.1922 177.6222 168.6528 50.165 -73.5775 -64.6909 176.8213 53.0789 51.2327 -67.2551 169.0024 65.362 -175.2236 -56.389 -60.9085 58.5058 177.3405 179.7562 -60.8295 58.0052 -71.5981 169.6392 49.5501 57.0822 -61.6805 178.2304 176.1268 57.364 -62.725 -76.8718 98.2851 38.4467 -146.3963 164.1824 -20.6607 179.4072 1.3103 65.1143 -112.9826 -61.8106 120.0925 -131.9916 50.0174 113.9458 -64.0452 -6.5462 175.4628 -177.3693 3.3148 0.6485 -178.6674 177.776 -3.0337 -0.2474 178.9429 175.5269 -65.1889 56.2226 -63.8209 55.4633 176.8748 60.7129 179.9971 -58.5914 -0.5108 179.6763 178.802 -1.0109 -0.2917 -179.9392 -179.4718 0.8807 -0.0352 179.8948 179.7772 -0.2929 0.4336 -179.4964 -179.9191 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 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1.17434 0.81400 0.74065 0.70185 0.82358 0.94113 0.85471 0.11803 0.17109 0.17949 1.17435 0.81390 0.75956 0.36078 0.81758 0.87857 0.91384 0.11168 -0.08709 -0.20284 1.17442 0.81412 0.75242 0.60454 0.92380 0.67473 0.98825 0.09845 0.03353 0.19289 1.17437 0.81400 0.75368 0.54396 0.82005 0.87985 0.92580 0.17940 0.11070 0.21754 1.17436 0.81401 0.75359 0.54229 0.80768 0.89857 0.92069 0.14563 0.15809 0.12738 1.17438 0.81412 0.75529 0.51172 0.81313 0.89473 0.91614 0.15797 0.14191 0.05855 1.17438 0.81412 0.75481 0.51494 0.81707 0.88207 0.92525 0.18121 0.02945 0.14365 1.17418 0.81435 0.72593 0.68012 0.88489 0.90864 0.94473 0.14351 0.18498 0.23462 1.17439 0.81414 0.75498 0.52583 0.81921 0.89670 0.90541 0.21361 0.14790 -0.00276 0.50448 0.25296 0.50737 0.22194 0.51476 0.27533 0.51474 0.24871 0.51505 0.26670 0.51401 0.26652 0.50998 0.23469 0.51139 0.25750 0.51005 0.23771 0.51032 0.24166 0.51481 0.26554 0.46771 0.14990 0.51754 0.23473 0.51653 0.22884 0.51922 0.24787 0.51971 0.24948 0.51052 0.26498 0.50758 0.22824 0.51132 0.26459 0.51949 0.24835 0.3474 1.9318 -1.3952 2.4081 -110.6304 -113.4032 -116.4317 -6.0534 3.3999 -1.1660 2.8580 0.0852 -2.9432 -6.0534 3.3999 -1.1660 6.7178 12.9490 1.9699 -21.9858 -14.0387 15.9073 -11.8055 -2.3743 -13.3060 -7.5038 -3298.1900 -2261.9170 -1092.2765 385.2759 323.3818 502.5358 83.7962 169.6180 102.4240 -848.3546 -651.9169 -580.4263 -22.9292 32.0517 136.9922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:19,8,9,14,20,17,18,15,16,12,6,13,11,10,7,3,5,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:40OOOO1O1CCCCC3C3CC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s1;s12;s2;s13;s13;s15;s16;s14;s17s18;s6;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033772 0.000000 3.704027 4.077336 0.000000 3.302734 2.331016 3.011594 0.000000 2.801124 4.758288 2.314033 3.642304 0.000000 2.390507 2.845656 3.043048 3.741890 3.543792 0.000000 1.471122 2.424026 2.437830 2.481989 2.499131 1.570030 0.000000 3.810633 3.168066 3.032121 4.044179 4.416302 1.545123 2.625097 0.000000 2.898704 4.341753 3.561011 4.977225 3.519695 1.546855 2.559743 2.550756 0.000000 2.462646 1.380697 2.926661 1.253870 3.518261 2.620767 1.551875 3.094564 3.967387 0.000000 2.465988 3.732814 1.395201 2.812406 1.246762 2.589457 1.551136 3.278837 2.986698 2.516382 0.000000 1.493713 3.655749 4.370208 3.304704 3.044464 3.811726 2.540979 5.114290 4.320033 2.948733 3.087415 0.000000 2.505389 3.438071 5.373880 3.438579 4.439685 4.567892 3.397514 5.740143 5.373836 3.169670 4.263869 1.520308 0.000000 4.331538 1.500770 5.161452 2.777548 5.951141 4.326679 3.819054 4.417350 5.838018 2.451916 4.963492 4.598872 3.951488 0.000000 3.681247 3.916270 5.807231 3.369106 5.051582 5.562299 4.236682 6.528918 6.509346 3.580059 4.881454 2.551735 1.416402 3.970939 0.000000 3.019308 3.651873 6.308609 4.429114 5.485969 4.821987 4.044002 6.024636 5.608698 3.875049 5.207352 2.550511 1.419035 4.093582 2.443063 0.000000 4.860082 4.524685 7.027806 4.324009 6.445520 6.586311 5.397489 7.460653 7.638952 4.537585 6.189172 3.853841 2.459373 4.151857 1.414771 2.824836 0.000000 4.374356 4.288912 7.441694 5.187192 6.787651 5.966201 5.240894 7.014952 6.880504 4.766693 6.444139 3.850106 2.458035 4.260838 2.822957 1.411675 2.446614 0.000000 5.454464 2.494188 5.317267 3.308841 6.622865 4.915727 4.599502 4.507640 6.459260 3.214405 5.515828 5.846257 5.371848 1.530641 5.274113 5.614692 5.444645 5.767097 0.000000 5.142917 4.693417 7.763576 5.148650 7.202515 6.764067 5.825245 7.681183 7.803321 5.057248 6.870674 4.363584 2.843909 4.295201 2.450107 2.450918 1.413667 1.416314 5.690852 0.000000 2.441236 2.562548 4.045484 4.071920 4.354742 1.106482 2.114060 2.163692 2.171557 2.829812 3.470095 3.841917 4.302011 3.988698 5.388195 4.239251 6.248875 5.281385 4.758995 6.206168 0.000000 4.270524 3.893082 2.411402 4.180821 4.139024 2.205594 2.948042 1.102365 2.829066 3.482555 3.047309 5.477761 6.271747 5.080866 6.967187 6.751097 7.997385 7.801869 5.014420 8.377152 3.097369 0.000000 4.544877 3.927805 4.030784 5.104950 5.314433 2.168595 3.556314 1.105520 2.763771 4.092511 4.257130 5.944056 6.538083 5.118106 7.420947 6.638408 8.290923 7.589424 5.154061 8.369770 2.483727 1.789368 0.000000 4.115423 2.568467 3.347936 3.623285 4.915288 2.208270 2.882377 1.103460 3.522179 2.756092 3.690881 5.258569 5.625463 3.576559 6.242914 5.893628 7.032351 6.715225 3.466653 7.249539 2.513014 1.788899 1.784127 0.000000 3.488718 4.942476 3.086148 5.147005 3.170788 2.205191 2.916427 2.794830 1.106761 4.326449 2.754361 4.763613 5.968606 6.410659 6.991812 6.405409 8.210649 7.710820 6.884486 8.530012 3.102825 2.622290 3.096781 3.829361 0.000000 3.804227 4.916950 4.468333 5.874570 4.611360 2.182262 3.513061 2.804830 1.105103 4.787098 4.053194 5.265210 6.201694 6.375908 7.388850 6.239077 8.433127 7.438689 6.923892 8.458226 2.484392 3.196140 2.560765 3.805722 1.783304 0.000000 2.495656 4.650191 4.085800 5.206049 3.373893 2.200496 2.734396 3.515789 1.102309 4.229099 3.166579 3.798343 4.935223 6.138234 6.171050 5.132051 7.326394 6.469312 6.972115 7.457379 2.541948 3.834065 3.785213 4.378611 1.792983 1.792388 0.000000 2.040595 4.646978 5.081505 4.383998 3.358721 4.398949 3.327597 5.825094 4.563887 3.997087 3.711115 1.104408 2.174129 5.629040 3.242750 2.894536 4.456784 4.208820 6.914457 4.847342 4.402678 6.173744 6.563666 6.110234 5.004096 5.461972 3.806486 0.000000 2.150714 3.972493 3.884843 2.916864 2.482163 4.151579 2.669338 5.279473 4.667519 2.945596 2.689890 1.103529 2.183828 4.828416 2.659742 3.471482 4.071900 4.640908 5.904844 4.883539 4.427416 5.439862 6.223381 5.400412 4.875405 5.709020 4.264869 1.786246 0.000000 4.385745 2.121308 5.304528 2.486534 5.843359 4.878698 4.029835 5.143753 6.323595 2.577126 5.005176 4.287700 3.476502 1.103491 3.152218 3.841481 3.258137 3.922158 2.194837 3.654374 4.630335 5.692252 5.958239 4.386800 6.836169 6.992635 6.496690 5.331482 4.393047 0.000000 4.696596 2.053103 6.053025 3.774087 6.693121 4.727111 4.424494 4.907989 6.188124 3.267341 5.738628 4.998083 4.159948 1.101078 4.300217 3.920881 4.237944 3.843033 2.201345 4.013773 4.140714 5.724014 5.435174 4.106836 6.903179 6.599632 6.424608 5.930482 5.427271 1.806969 0.000000 4.422658 5.022835 0.996044 3.677530 2.389588 3.946882 3.306098 3.925019 4.223251 3.805637 1.961885 4.922837 6.018414 6.038897 6.363233 7.056876 7.628385 8.210878 6.141155 8.468618 4.979244 3.156949 4.857435 4.281351 3.550701 5.130233 4.676092 5.537705 4.279395 6.087404 6.969729 0.000000 3.955030 4.279057 5.429729 3.081556 4.668673 5.770945 4.296546 6.647002 6.681320 3.626719 4.601252 2.753791 2.176274 4.357044 1.096374 3.436477 2.179638 3.919197 5.457785 3.442611 5.801066 6.918074 7.627595 6.378900 6.998058 7.647674 6.392161 3.472485 2.398732 3.463032 4.907367 5.848823 0.000000 2.779371 3.842044 6.341656 4.915053 5.463536 4.429530 3.948542 5.737574 5.020539 4.128290 5.191692 2.743751 2.174153 4.556885 3.433031 1.095828 3.920598 2.181184 6.033900 3.446112 3.740408 6.524015 6.214947 5.758231 5.912378 5.532906 4.465899 2.864674 3.813204 4.535768 4.310517 7.118518 4.337226 0.000000 5.789141 5.246153 7.572689 4.754067 7.086734 7.446486 6.192725 8.211706 8.546435 5.197947 6.847550 4.728440 3.449149 4.659849 2.178405 3.920758 1.095932 3.441784 5.761919 2.180404 7.176337 8.679562 9.086901 7.708999 9.049426 9.373559 8.278769 5.346532 4.753457 3.646504 4.823426 8.103819 2.506880 5.016505 0.000000 5.057048 4.884565 8.249165 6.101451 7.636605 6.454693 5.952324 7.484755 7.315924 5.553626 7.256975 4.725456 3.449140 4.833897 3.919034 2.176440 3.440404 1.096081 6.297314 2.181161 5.631419 8.361150 7.926662 7.192502 8.234669 7.737417 6.897110 4.978673 5.606606 4.667873 4.196430 9.062796 5.015259 2.512034 4.348829 0.000000 6.392658 3.446979 6.335832 4.125424 7.600323 5.997624 5.633544 5.595631 7.543790 4.190453 6.534973 6.641567 5.979532 2.166548 5.690720 6.157306 5.605834 6.071512 1.105881 5.803280 5.775290 6.096259 6.193728 4.538290 7.986985 7.993361 8.024153 7.707850 6.693037 2.555111 2.543638 7.115875 5.892027 6.677105 5.762062 6.549170 0.000000 5.463673 2.799362 4.669105 2.820262 6.152643 4.905182 4.431879 4.400137 6.401124 3.033609 5.057666 5.804205 5.525455 2.181015 5.335876 6.023217 5.684979 6.327265 1.102586 6.174658 4.993571 4.670744 5.182928 3.406570 6.655944 6.966056 6.957485 6.899182 5.663072 2.521017 3.112372 5.395508 5.297655 6.477129 5.920802 6.986111 1.789302 0.000000 5.699516 2.732539 5.463791 3.981836 6.935669 4.721070 4.766058 4.076467 6.234035 3.615161 5.751872 6.338028 5.981536 2.185254 6.092284 6.082905 6.315678 6.297681 1.103865 6.417380 4.518236 4.659955 4.528019 2.987492 6.686710 6.537978 6.862855 7.363529 6.485637 3.111692 2.553553 6.333598 6.339107 6.326152 6.730057 6.702714 1.789051 1.797394 0.000000 6.209064 5.506376 8.759647 6.043338 8.282752 7.726363 6.848894 8.568062 8.807616 5.992788 7.920624 5.459499 3.939953 4.889309 3.444387 3.444194 2.181263 2.183336 6.174771 1.096056 7.111841 9.297166 9.216963 8.061742 9.561412 9.414842 8.484675 5.919155 5.960092 4.266161 4.473473 9.473936 4.349253 4.352688 2.514622 2.514165 6.104440 6.740730 6.903222 0.000000 0.4999942 0.2616153 0.2250514 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11767 LenP2D= 37687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -958.018698776565 -957.991445726866 0.027253049699 -958.315546301505 -0.324100574639 -958.279712386292 0.035833915213 -958.452583322362 -0.172870936070 -958.483128058526 -0.030544736164 -958.483534817000 -0.000406758474 -958.483975772978 -0.000440955978 -958.483998712100 -0.000022939122 -958.484203855526 -0.000205143426 -958.484203812733 0.000000042793 -958.484204533556 -0.000000720823 -958.484204742066 -0.000000208509 -958.484204826417 -0.000000084352 -958.484204832637 -0.000000006220 -958.484204832676 -0.000000000039 -958.484204832743 -0.000000000068 -958.484204832762 -0.000000000019 -958.484204833 18 9.549913326022e+02 -5.694837745656e+03 2.054293427158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36663641e-01 7.60026555e-01 -5.48926592e-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 36 37 38 39 40 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006335254 -0.013232218 -0.010315127 -0.003467814 -0.010995682 -0.013882039 0.024577009 0.011313799 -0.002891529 0.005241528 0.027970763 0.063651491 -0.033039896 -0.038639818 0.044754750 -0.000238210 0.007606059 -0.002872587 0.006563031 -0.000551589 -0.005427488 0.011246891 0.005692824 -0.004243750 -0.004426462 -0.008517430 -0.000226939 0.003073276 -0.028976394 -0.046817944 0.022542227 0.027817098 -0.032142205 -0.008758287 -0.011186581 0.006855147 0.001457558 -0.006186383 0.008036623 -0.008982237 0.001288306 -0.006351651 0.001587333 -0.000806786 0.005928724 -0.000215760 -0.004856201 -0.006067925 -0.002769669 0.008036190 0.007814082 -0.003308917 -0.000791113 -0.009690902 0.008797633 0.006037359 0.006141366 -0.006363650 0.009068605 -0.001385145 0.006242325 -0.001487940 0.010186864 -0.000387317 -0.001339522 -0.000187357 0.001013457 -0.002796149 -0.006440470 -0.000853281 0.002833023 -0.001152660 0.005434490 -0.000029870 0.003867194 0.002024122 0.000080902 -0.005939979 -0.002721824 -0.001112592 0.000365935 -0.002109068 0.004621387 0.005465400 -0.004363466 0.001296070 -0.000821570 0.000868036 0.002521109 -0.001597566 -0.001062219 0.007098399 0.003749494 -0.005360128 -0.000353678 -0.001071644 0.002078339 -0.001157189 0.003013231 0.000816745 -0.002424424 -0.001938987 -0.000864689 0.003564211 0.003182607 -0.002228273 0.000620949 -0.004666504 -0.003039205 0.005151347 -0.001457129 -0.001264223 -0.000070974 0.001011127 0.001541566 -0.001425779 -0.005351185 -0.002945717 0.004319915 -0.001083754 0.063651491 0.012366373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.502702838933 -958.502733162380 -0.000030323447 -958.502732608677 0.000000553703 -958.502733390282 -0.000000781605 -958.502733435868 -0.000000045586 -958.502733460448 -0.000000024580 -958.502733461949 -0.000000001501 -958.502733461979 -0.000000000030 -958.502733462020 -0.000000000041 -958.502733462 9 9.538814029472e+02 -5.614478038377e+03 2.014843321240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817054 -18.811578 -18.776601 -18.774797 -18.767303 -10.043449 -10.035169 -9.991293 -9.958129 -9.945601 -9.913857 -9.913748 -9.909069 -9.908217 -9.908087 -9.906527 -9.904848 -9.896244 -9.877979 -9.877353 -1.027489 -1.014587 -0.949952 -0.938332 -0.934695 -0.778984 -0.746817 -0.704178 -0.695636 -0.675043 -0.665499 -0.618919 -0.610900 -0.601158 -0.563592 -0.546534 -0.529852 -0.523286 -0.505530 -0.473584 -0.466245 -0.446388 -0.434860 -0.422793 -0.417142 -0.413906 -0.406330 -0.402463 -0.400809 -0.384244 -0.378797 -0.373855 -0.372675 -0.368166 -0.359250 -0.353660 -0.348037 -0.341465 -0.332039 -0.324254 -0.321042 -0.313286 -0.306455 -0.302612 -0.297319 -0.292715 -0.287482 -0.281067 -0.274903 -0.261330 -0.243913 -0.234914 -0.227299 -0.223527 -0.215897 -0.067373 -0.060978 -0.041840 -0.037303 0.030997 0.046153 0.060720 0.086645 0.091571 0.097256 0.103510 0.106700 0.113712 0.118884 0.124573 0.128486 0.131696 0.135762 0.141491 0.148341 0.151155 0.155533 0.158975 0.162037 0.165124 0.169149 0.171228 0.180108 0.184508 0.191399 0.194849 0.200360 0.203703 0.207695 0.217309 0.222316 0.229954 0.236552 0.238719 0.252780 0.255628 0.260810 0.269038 0.270179 0.274512 0.288937 0.292627 0.304478 0.307742 0.312081 0.319874 0.327678 0.333663 0.347137 0.352549 0.356096 0.360472 0.362176 0.369037 0.375975 0.380590 0.382993 0.386114 0.394378 0.406402 0.409179 0.416267 0.427597 0.430848 0.447015 0.453593 0.466043 0.470795 0.484885 0.487525 0.496751 0.506408 0.513633 0.521392 0.528545 0.560062 0.577080 0.589430 0.599475 0.606778 0.617088 0.626684 0.628552 0.644450 0.665046 0.701795 0.708590 0.714738 0.725634 0.755412 0.776052 0.790211 0.796954 0.830787 0.848049 0.861533 0.878210 0.890165 0.900052 0.902866 0.909604 0.917523 0.923009 0.952296 0.960841 0.965573 0.995938 1.011330 1.016126 1.031205 1.040521 1.049925 1.067793 1.081492 1.085534 1.093270 1.111233 1.120051 1.123489 1.141657 1.157012 1.159502 1.176354 1.188029 1.210991 1.240445 1.259757 1.269172 1.285790 1.306091 1.334811 1.357846 1.394549 1.470400 1.501720 1.629992 1.749478 1.764958 1.773683 1.879687 22.299893 22.375511 22.489840 22.501547 22.536813 22.555386 22.564276 22.612155 22.622992 22.637296 22.658180 22.670939 22.675017 22.691722 22.777643 41.460932 41.529845 41.555342 41.568491 41.606354 29.115512 29.114994 29.116949 29.116577 29.116207 15.956184 15.955477 15.957887 15.959265 15.957452 15.954898 15.958568 15.956237 15.955768 15.956231 15.954896 15.954895 15.956656 15.956353 15.956384 2.477042 2.502396 2.662513 2.764117 2.736751 1.490410 1.544922 1.534949 1.584578 1.605238 1.652047 1.531961 1.594006 1.606792 1.735440 1.448585 1.555666 1.443780 1.675758 1.499078 1.168342 1.430879 1.594473 1.814396 1.743474 1.386559 1.705751 1.476773 1.607592 1.395858 1.366839 1.233905 1.426866 1.275505 1.417377 2.000780 1.242408 1.288875 1.275153 1.373164 1.093527 1.454815 1.419602 1.518111 1.495654 1.412716 1.555553 2.222843 2.075832 2.304329 2.384414 2.356206 1.206719 1.354859 2.287131 2.251903 2.347770 1.505515 1.482145 1.670113 2.214114 2.104521 1.309251 1.567891 1.111474 1.316594 1.442748 1.260118 1.193387 1.645251 1.393840 1.268090 1.310977 1.550525 1.267865 1.436946 1.545142 1.338833 1.432917 1.208210 1.309703 1.403431 1.275886 1.183955 1.252885 1.632924 1.451434 1.579209 1.618776 1.331081 1.584050 1.308625 1.519595 1.218346 1.674127 1.562080 1.250028 2.217418 1.580098 1.318565 1.689969 1.484489 1.838033 1.887352 1.498918 1.370373 1.427948 1.825515 1.822688 1.894417 1.409231 1.560028 1.812048 1.823309 1.836901 2.263604 2.138903 1.801840 1.731923 2.079546 1.801600 1.995052 1.884789 2.035845 2.139901 2.301652 2.317521 2.523927 2.196300 2.232966 2.380536 2.156396 1.875826 2.087456 2.309971 2.038007 2.048371 2.046627 2.150982 2.150301 2.832949 2.407542 2.584946 2.391422 2.005274 2.620885 2.324484 2.379027 2.687488 2.617399 2.513376 2.659260 2.883048 2.662404 2.778217 2.764371 2.888070 2.972761 2.926901 2.882116 2.909791 2.805668 2.957551 2.937094 2.837976 2.959014 2.947728 2.926815 2.873494 2.739723 3.005511 2.971954 2.735903 2.753227 2.763284 2.934477 2.793154 2.752970 2.597652 2.839175 2.798385 2.640815 2.789635 2.604084 2.863350 2.785442 2.929891 2.744927 2.934227 2.881074 2.765766 2.924727 3.143226 3.176176 2.998577 4.856084 5.168315 5.346597 5.323567 5.520907 57.408104 57.406560 57.404872 57.401323 57.408263 57.406721 57.407655 57.395579 57.382878 57.396488 57.397284 57.386339 57.394265 57.384770 57.381367 105.853620 105.846913 105.839333 105.840087 105.836373 9.538814029472D+02 PT5795.500S 2018-04-23T03:15:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.261279 -0.253273 -0.420642 -0.192549 -0.194475 -0.055455 0.170429 -0.772236 -0.754433 0.221193 0.113787 -0.518871 0.459673 -0.257151 -0.419345 -0.342297 -0.237951 -0.236941 -0.695953 -0.249409 0.242567 0.270690 0.209910 0.236544 0.218254 0.219471 0.255335 0.231109 0.252233 0.248025 0.219651 0.382388 0.247728 0.254627 0.232915 0.230810 0.224494 0.264173 0.224094 0.232159 0.00000 -10.04345 -10.03517 -9.99129 -9.95813 -9.94560 -9.91386 -9.91375 -9.90907 -9.90822 -9.90809 -9.90653 -9.90485 -9.89624 -9.87798 -9.87735 -1.02749 -1.01459 -0.94995 -0.93833 -0.93470 -0.77898 -0.74682 -0.70418 -0.69564 -0.67504 -0.66550 -0.61892 -0.61090 -0.60116 -0.56359 -0.54653 -0.52985 -0.52329 -0.50553 -0.47358 -0.46624 -0.44639 -0.43486 -0.42279 -0.41714 -0.41391 -0.40633 -0.40246 -0.40081 -0.38424 -0.37880 -0.37385 -0.37267 -0.36817 -0.35925 -0.35366 -0.34804 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0.90287 0.90960 0.91752 0.92301 0.95230 0.96084 0.96557 0.99594 1.01133 1.01613 1.03121 1.04052 1.04992 1.06779 1.08149 1.08553 1.09327 1.11123 1.12005 1.12349 1.14166 1.15701 1.15950 1.17635 1.18803 1.21099 1.24044 1.25976 1.26917 1.28579 1.30609 1.33481 1.35785 1.39455 1.47040 1.50172 1.62999 1.74948 1.76496 1.77368 1.87969 22.29989 22.37551 22.48984 22.50155 22.53681 22.55539 22.56428 22.61216 22.62299 22.63730 22.65818 22.67094 22.67502 22.69172 22.77764 41.46093 41.52984 41.55534 41.56849 41.60635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81705 -18.81158 -18.77660 -18.77480 -18.76730 -10.04345 -10.03517 -9.99129 -9.95813 -9.94560 -9.91386 -9.91375 -9.90907 -9.90822 -9.90809 -9.90653 -9.90485 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0.16687 0.21246 0.20405 1.17423 0.81428 0.72281 0.71286 0.93371 0.85781 0.91979 0.24273 0.13193 0.21491 1.17462 0.81379 0.80395 0.27085 0.73386 0.89255 0.81197 0.16967 0.03528 0.05155 1.17468 0.81381 0.80756 0.27084 0.78669 0.78457 0.84692 0.11154 0.13471 0.14608 1.17438 0.81402 0.74039 0.70531 0.82336 0.94109 0.83429 0.11554 0.17684 0.15799 1.17440 0.81397 0.75867 0.38187 0.82020 0.86629 0.89872 0.08028 -0.07253 -0.16337 1.17445 0.81414 0.75193 0.61309 0.91771 0.65946 0.99423 0.10575 0.03748 0.18972 1.17441 0.81403 0.75342 0.55506 0.83124 0.86531 0.91070 0.17786 0.11099 0.21533 1.17440 0.81404 0.75353 0.55584 0.81503 0.88731 0.90564 0.13803 0.17340 0.13097 1.17442 0.81416 0.75526 0.52047 0.82060 0.88236 0.90104 0.13616 0.15775 0.06981 1.17442 0.81415 0.75509 0.52340 0.82549 0.86789 0.91025 0.17071 0.03997 0.14666 1.17422 0.81438 0.72688 0.68092 0.88087 0.89993 0.93920 0.14606 0.17628 0.23265 1.17443 0.81417 0.75535 0.53525 0.82863 0.88216 0.88957 0.20326 0.14536 0.01552 0.51095 0.24291 0.50892 0.24889 0.51053 0.28190 0.51199 0.25510 0.51117 0.27747 0.51045 0.27745 0.50817 0.23334 0.51239 0.24902 0.51243 0.24837 0.51007 0.24295 0.51548 0.25679 0.47118 0.14663 0.51470 0.24174 0.51424 0.23614 0.51589 0.25516 0.51606 0.25768 0.50682 0.27331 0.50809 0.23673 0.50869 0.26725 0.51594 0.25556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.274977 -0.256833 -0.406575 -0.234767 -0.217344 -0.082615 0.164729 -0.721177 -0.725051 0.241911 0.122613 -0.483222 0.441512 -0.257960 -0.408360 -0.348203 -0.232012 -0.228026 -0.671385 -0.243699 0.246144 0.242186 0.207566 0.232903 0.211366 0.212091 0.258498 0.238594 0.239193 0.246978 0.227736 0.382188 0.243556 0.249612 0.228953 0.226258 0.219873 0.255185 0.224064 0.228499 0.00000 1.24643147e-01 9.47598144e-01 -5.88642786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3168 2.4086 -1.4962 2.8531 -110.0310 -114.4065 -115.5148 -5.8559 2.6387 -0.4324 3.2864 -1.0891 -2.1973 -5.8559 2.6387 -0.4324 -0.4317 29.6113 5.6868 -23.8068 -10.3761 9.5198 -7.3938 -4.1738 -16.4991 -7.4732 -3648.7593 -2358.4196 -1076.9247 379.0904 340.2819 536.7117 84.9209 185.3722 82.5823 -919.4896 -700.2477 -597.1727 -23.3266 23.0451 140.4457 0 -958.5027335 8.328E-9 3.032E-5 2.4433826,-0.8097215,-1.6336611,-4.35374,1.9618076,-0.3214976 C01 [X(C15H20O5)] 0.1246431 0.9475981 -0.5886428 @ -0.000069108 -0.000020138 0.000015316 0.000020197 0.000032668 -0.000017739 -0.000004392 0.000052051 -0.000017944 0.000012226 0.000003674 0.000012429 -0.000060390 0.000073481 0.000040986 0.000019008 0.000009049 0.000017188 0.000028842 0.000101668 0.000014164 0.000001949 -0.000000747 0.000017529 0.000012042 0.000000807 -0.000004560 -0.000081068 -0.000022662 0.000030058 0.000090235 -0.000183915 -0.000106179 0.000053942 -0.000068912 -0.000033284 -0.000014776 0.000005491 -0.000012750 0.000000361 -0.000002264 -0.000007619 0.000008792 -0.000010617 0.000003994 0.000018377 -0.000003077 -0.000008624 -0.000010860 0.000013984 0.000001963 -0.000005205 0.000009775 0.000003231 0.000010739 -0.000005900 0.000007569 -0.000002289 0.000011921 -0.000001978 -0.000000918 0.000011837 0.000004969 0.000006149 -0.000012811 0.000021419 0.000015427 0.000004124 0.000012420 0.000003218 -0.000017880 -0.000008440 -0.000006188 -0.000001434 -0.000009143 -0.000006932 -0.000006795 0.000005556 -0.000003590 -0.000000344 -0.000004784 -0.000018078 0.000002427 0.000035420 -0.000003091 0.000004893 0.000002164 0.000006402 0.000001315 -0.000003981 -0.000004267 0.000002736 -0.000001404 -0.000014544 -0.000003390 -0.000021027 -0.000001577 -0.000001224 -0.000000237 0.000002649 0.000005633 0.000003062 -0.000003111 0.000002228 -0.000000134 0.000001076 0.000002467 -0.000000138 0.000001749 0.000005819 0.000001897 -0.000003863 -0.000002355 -0.000001869 -0.000000718 0.000003011 0.000008692 0.000001583 0.000003408 0.000001806 260.15749999999986 AuxInfo=1/0/N:19,8,9,14,20,17,18,15,16,12,6,13,11,10,7,3,5,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:40OOOO1O1CCCCC3C3CC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s1;s12;s2;s13;s13;s15;s16;s14;s17s18;s6;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000294400 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:19,8,9,14,20,17,18,15,16,12,6,13,11,10,7,3,5,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:40OOOO1O1CCCCC3C3CC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s1;s12;s2;s13;s13;s15;s16;s14;s17s18;s6;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14531.inp" -scrdir="/scratch/" chk=000294400-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294400 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000314 0.000079 0.092397 0.027346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.256137e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.2505469586 240 560 240 75 75 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:19,8,9,14,20,17,18,15,16,12,6,13,11,10,7,3,5,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:40OOOO1O1CCCCC3C3CC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s1;s12;s2;s13;s13;s15;s16;s14;s17s18;s6;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033771 0.000000 3.704027 4.077336 0.000000 3.302734 2.331016 3.011594 0.000000 2.801124 4.758288 2.314034 3.642304 0.000000 2.390506 2.845657 3.043048 3.741890 3.543792 0.000000 1.471121 2.424026 2.437831 2.481989 2.499131 1.570030 0.000000 3.810632 3.168066 3.032120 4.044179 4.416302 1.545123 2.625097 0.000000 2.898704 4.341753 3.561011 4.977225 3.519695 1.546856 2.559743 2.550757 0.000000 2.462645 1.380697 2.926662 1.253870 3.518261 2.620766 1.551874 3.094564 3.967387 0.000000 2.465987 3.732814 1.395201 2.812406 1.246762 2.589457 1.551136 3.278837 2.986698 2.516383 0.000000 1.493714 3.655749 4.370208 3.304704 3.044464 3.811726 2.540979 5.114290 4.320033 2.948733 3.087415 0.000000 2.505389 3.438070 5.373880 3.438580 4.439684 4.567892 3.397514 5.740143 5.373836 3.169670 4.263869 1.520308 0.000000 4.331537 1.500770 5.161452 2.777548 5.951140 4.326679 3.819053 4.417350 5.838018 2.451915 4.963492 4.598872 3.951488 0.000000 3.681247 3.916270 5.807231 3.369106 5.051582 5.562298 4.236682 6.528918 6.509346 3.580059 4.881454 2.551735 1.416402 3.970939 0.000000 3.019308 3.651873 6.308609 4.429114 5.485969 4.821987 4.044002 6.024636 5.608698 3.875049 5.207351 2.550511 1.419036 4.093582 2.443063 0.000000 4.860082 4.524685 7.027807 4.324009 6.445520 6.586311 5.397488 7.460653 7.638951 4.537585 6.189172 3.853841 2.459372 4.151857 1.414771 2.824837 0.000000 4.374356 4.288912 7.441694 5.187193 6.787651 5.966201 5.240894 7.014952 6.880504 4.766693 6.444139 3.850106 2.458035 4.260838 2.822957 1.411675 2.446614 0.000000 5.454464 2.494188 5.317268 3.308842 6.622866 4.915727 4.599502 4.507640 6.459260 3.214405 5.515829 5.846258 5.371848 1.530641 5.274114 5.614692 5.444645 5.767097 0.000000 5.142918 4.693417 7.763577 5.148651 7.202515 6.764067 5.825245 7.681183 7.803321 5.057248 6.870674 4.363584 2.843909 4.295201 2.450107 2.450919 1.413667 1.416315 5.690852 0.000000 2.441235 2.562548 4.045483 4.071920 4.354742 1.106482 2.114059 2.163691 2.171558 2.829812 3.470095 3.841918 4.302011 3.988698 5.388195 4.239251 6.248875 5.281385 4.758995 6.206169 0.000000 4.270523 3.893082 2.411402 4.180821 4.139025 2.205594 2.948042 1.102364 2.829065 3.482556 3.047310 5.477761 6.271747 5.080865 6.967187 6.751097 7.997385 7.801869 5.014420 8.377153 3.097368 0.000000 4.544877 3.927806 4.030784 5.104950 5.314433 2.168596 3.556314 1.105521 2.763771 4.092512 4.257130 5.944056 6.538083 5.118106 7.420947 6.638409 8.290923 7.589424 5.154061 8.369771 2.483727 1.789367 0.000000 4.115422 2.568467 3.347936 3.623285 4.915288 2.208271 2.882377 1.103460 3.522179 2.756092 3.690881 5.258570 5.625463 3.576559 6.242915 5.893629 7.032351 6.715225 3.466653 7.249539 2.513014 1.788899 1.784127 0.000000 3.488718 4.942477 3.086148 5.147005 3.170788 2.205191 2.916427 2.794830 1.106761 4.326449 2.754361 4.763613 5.968606 6.410659 6.991812 6.405409 8.210649 7.710820 6.884486 8.530012 3.102825 2.622290 3.096781 3.829362 0.000000 3.804227 4.916950 4.468332 5.874570 4.611360 2.182261 3.513061 2.804830 1.105103 4.787097 4.053193 5.265210 6.201694 6.375908 7.388850 6.239077 8.433126 7.438689 6.923892 8.458226 2.484392 3.196139 2.560764 3.805722 1.783304 0.000000 2.495656 4.650191 4.085799 5.206049 3.373893 2.200495 2.734395 3.515788 1.102308 4.229098 3.166578 3.798343 4.935223 6.138233 6.171050 5.132051 7.326393 6.469312 6.972115 7.457380 2.541947 3.834064 3.785213 4.378610 1.792983 1.792387 0.000000 2.040596 4.646978 5.081506 4.383999 3.358721 4.398949 3.327598 5.825095 4.563887 3.997087 3.711115 1.104408 2.174129 5.629040 3.242750 2.894536 4.456783 4.208820 6.914458 4.847342 4.402678 6.173744 6.563667 6.110235 5.004096 5.461972 3.806486 0.000000 2.150715 3.972493 3.884844 2.916865 2.482163 4.151579 2.669339 5.279474 4.667520 2.945597 2.689890 1.103529 2.183828 4.828416 2.659742 3.471482 4.071900 4.640908 5.904845 4.883540 4.427416 5.439863 6.223382 5.400413 4.875405 5.709020 4.264870 1.786246 0.000000 4.385745 2.121308 5.304529 2.486534 5.843360 4.878698 4.029835 5.143753 6.323595 2.577127 5.005177 4.287701 3.476502 1.103491 3.152218 3.841481 3.258138 3.922159 2.194837 3.654374 4.630334 5.692252 5.958240 4.386800 6.836169 6.992635 6.496690 5.331482 4.393047 0.000000 4.696596 2.053103 6.053026 3.774088 6.693122 4.727112 4.424494 4.907990 6.188125 3.267342 5.738629 4.998083 4.159948 1.101079 4.300217 3.920881 4.237944 3.843033 2.201346 4.013773 4.140714 5.724015 5.435175 4.106837 6.903180 6.599632 6.424608 5.930483 5.427272 1.806969 0.000000 4.422658 5.022835 0.996044 3.677530 2.389588 3.946882 3.306098 3.925019 4.223251 3.805638 1.961885 4.922836 6.018414 6.038896 6.363233 7.056876 7.628385 8.210878 6.141156 8.468619 4.979243 3.156950 4.857435 4.281351 3.550701 5.130233 4.676092 5.537705 4.279395 6.087404 6.969730 0.000000 3.955029 4.279056 5.429729 3.081556 4.668673 5.770945 4.296546 6.647001 6.681320 3.626719 4.601252 2.753791 2.176274 4.357043 1.096374 3.436477 2.179637 3.919197 5.457785 3.442610 5.801066 6.918074 7.627595 6.378900 6.998058 7.647674 6.392161 3.472485 2.398731 3.463033 4.907367 5.848823 0.000000 2.779372 3.842045 6.341657 4.915054 5.463537 4.429530 3.948543 5.737574 5.020539 4.128291 5.191693 2.743752 2.174154 4.556885 3.433031 1.095828 3.920598 2.181183 6.033901 3.446112 3.740409 6.524015 6.214948 5.758232 5.912379 5.532906 4.465899 2.864674 3.813205 4.535768 4.310517 7.118519 4.337226 0.000000 5.789142 5.246153 7.572689 4.754067 7.086734 7.446486 6.192726 8.211706 8.546435 5.197947 6.847551 4.728441 3.449149 4.659849 2.178405 3.920759 1.095933 3.441784 5.761919 2.180403 7.176337 8.679562 9.086902 7.708999 9.049427 9.373559 8.278769 5.346532 4.753458 3.646504 4.823426 8.103819 2.506880 5.016505 0.000000 5.057048 4.884565 8.249166 6.101452 7.636605 6.454693 5.952324 7.484755 7.315924 5.553626 7.256975 4.725457 3.449140 4.833898 3.919034 2.176440 3.440404 1.096081 6.297314 2.181162 5.631420 8.361149 7.926662 7.192502 8.234669 7.737416 6.897110 4.978673 5.606606 4.667873 4.196429 9.062796 5.015259 2.512034 4.348829 0.000000 6.392658 3.446979 6.335832 4.125424 7.600323 5.997624 5.633543 5.595631 7.543791 4.190453 6.534973 6.641568 5.979532 2.166548 5.690720 6.157306 5.605834 6.071513 1.105881 5.803280 5.775290 6.096258 6.193728 4.538290 7.986985 7.993360 8.024152 7.707851 6.693037 2.555110 2.543638 7.115875 5.892027 6.677106 5.762062 6.549170 0.000000 5.463672 2.799361 4.669105 2.820262 6.152643 4.905182 4.431878 4.400136 6.401124 3.033608 5.057666 5.804205 5.525454 2.181014 5.335877 6.023217 5.684979 6.327265 1.102586 6.174657 4.993570 4.670744 5.182928 3.406569 6.655943 6.966055 6.957484 6.899182 5.663072 2.521017 3.112372 5.395508 5.297655 6.477129 5.920802 6.986111 1.789301 0.000000 5.699515 2.732539 5.463791 3.981836 6.935670 4.721070 4.766058 4.076467 6.234036 3.615162 5.751872 6.338028 5.981536 2.185254 6.092284 6.082905 6.315678 6.297681 1.103865 6.417380 4.518235 4.659955 4.528019 2.987491 6.686710 6.537978 6.862855 7.363529 6.485638 3.111692 2.553553 6.333598 6.339107 6.326153 6.730057 6.702714 1.789051 1.797394 0.000000 6.209064 5.506376 8.759648 6.043339 8.282752 7.726363 6.848894 8.568062 8.807616 5.992788 7.920625 5.459500 3.939953 4.889309 3.444387 3.444194 2.181263 2.183337 6.174772 1.096056 7.111841 9.297166 9.216964 8.061742 9.561412 9.414842 8.484675 5.919155 5.960092 4.266162 4.473473 9.473936 4.349253 4.352688 2.514622 2.514165 6.104441 6.740730 6.903222 0.000000 C15H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:19,8,9,14,20,17,18,15,16,12,6,13,11,10,7,3,5,4,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:40OOOO1O1CCCCC3C3CC3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s1;s12;s2;s13;s13;s15;s16;s14;s17s18;s6;s8;s8;s8;s9;s9;s9;s12;s12;s14;s14;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4999941 0.2616153 0.2250514 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= 12880 NPrTT= 65460 LenC2= 11767 LenP2D= 37687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -958.042662074675 -957.930654521619 0.112007553056 -958.289919993292 -0.359265471672 -958.281975490723 0.007944502569 -958.443311787664 -0.161336296941 -958.501597816678 -0.058286029014 -958.501799524608 -0.000201707931 -958.502695122627 -0.000895598019 -958.502740931532 -0.000045808905 -958.502743684990 -0.000002753458 -958.502805886468 -0.000062201478 -958.502808329288 -0.000002442820 -958.502807554596 0.000000774692 -958.502808496015 -0.000000941419 -958.502808551578 -0.000000055563 -958.502808552932 -0.000000001354 -958.502808553033 -0.000000000101 -958.502808553108 -0.000000000075 -958.502808553121 -0.000000000013 -958.502808553 19 9.538809436716e+02 -5.614477516687e+03 2.014843217504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.75D+02 5.70D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.43D+02 4.29D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.28D-01 6.60D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.17D-04 7.68D-04. 76 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.46D-08 1.21D-05. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.04D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 7.02D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.88D-15 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.608 16.448 154.059 1.445 1.348 162.053 307.310 41.248 264.572 6.888 4.366 342.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5515.700S 2018-04-23T03:39:01.000+02:00 -18.81705 -18.81160 -18.77663 -18.77479 -18.76728 -10.04344 -10.03518 -9.99129 -9.95812 -9.94560 -9.91388 -9.91376 -9.90907 -9.90822 -9.90809 -9.90654 -9.90487 -9.89624 -9.87799 -9.87736 -1.02748 -1.01458 -0.94995 -0.93833 -0.93469 -0.77898 -0.74682 -0.70417 -0.69564 -0.67505 -0.66550 -0.61892 -0.61090 -0.60116 -0.56359 -0.54654 -0.52985 -0.52329 -0.50552 -0.47358 -0.46624 -0.44639 -0.43486 -0.42279 -0.41714 -0.41392 -0.40633 -0.40246 -0.40081 -0.38425 -0.37880 -0.37386 -0.37268 -0.36817 -0.35924 -0.35366 -0.34803 -0.34146 -0.33204 -0.32425 -0.32104 -0.31329 -0.30646 -0.30261 -0.29732 -0.29272 -0.28748 -0.28106 -0.27490 -0.26134 -0.24391 -0.23491 -0.22731 -0.22355 -0.21590 -0.06738 -0.06098 -0.04184 -0.03732 0.03099 0.04615 0.06072 0.08662 0.09156 0.09721 0.10352 0.10671 0.11371 0.11886 0.12457 0.12848 0.13170 0.13576 0.14149 0.14833 0.15115 0.15553 0.15897 0.16203 0.16512 0.16915 0.17123 0.18010 0.18451 0.19139 0.19485 0.20036 0.20371 0.20766 0.21726 0.22230 0.22993 0.23650 0.23865 0.25278 0.25560 0.26083 0.26902 0.27017 0.27451 0.28892 0.29261 0.30448 0.30768 0.31204 0.31989 0.32769 0.33365 0.34711 0.35244 0.35609 0.36043 0.36216 0.36900 0.37598 0.38060 0.38296 0.38607 0.39435 0.40640 0.40911 0.41623 0.42754 0.43082 0.44695 0.45357 0.46601 0.47078 0.48472 0.48747 0.49674 0.50638 0.51364 0.52139 0.52852 0.56006 0.57710 0.58943 0.59945 0.60676 0.61708 0.62671 0.62857 0.64438 0.66497 0.70181 0.70862 0.71481 0.72560 0.75537 0.77601 0.79023 0.79695 0.83076 0.84805 0.86153 0.87821 0.89018 0.90005 0.90287 0.90959 0.91752 0.92302 0.95230 0.96084 0.96556 0.99592 1.01132 1.01612 1.03122 1.04051 1.04994 1.06778 1.08150 1.08554 1.09328 1.11126 1.12004 1.12350 1.14162 1.15701 1.15950 1.17637 1.18801 1.21099 1.24044 1.25978 1.26917 1.28581 1.30609 1.33480 1.35784 1.39456 1.47039 1.50170 1.62997 1.74947 1.76498 1.77365 1.87962 22.29988 22.37551 22.48984 22.50155 22.53680 22.55538 22.56427 22.61215 22.62300 22.63729 22.65817 22.67093 22.67501 22.69171 22.77763 41.46093 41.52984 41.55535 41.56848 41.60635 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.274824 -0.256686 -0.406525 -0.234716 -0.217338 -0.082862 0.164697 -0.721257 -0.725054 0.241759 0.122531 -0.482864 0.441016 -0.258102 -0.408620 -0.347656 -0.231997 -0.228070 -0.671362 -0.243706 0.246241 0.242225 0.207594 0.232891 0.211385 0.212118 0.258515 0.238537 0.239134 0.246995 0.227796 0.382212 0.243606 0.249542 0.228942 0.226277 0.219859 0.255191 0.224055 0.228524 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 O O O O O C C C C C C C C C C C C C C C -0.274824 -0.256686 -0.024313 -0.234716 -0.217338 0.163379 0.164697 -0.038547 -0.043035 0.241759 0.122531 -0.005193 0.441016 0.216689 -0.165015 -0.098115 -0.003054 -0.001793 0.027742 -0.015182 0.00000 3.39708130e-01 1.03146599e+00 2.82876301e-01 1.96608364e+02 1.64480070e+01 1.54058773e+02 1.44548212e+00 1.34806731e+00 1.62052843e+02 -5.7274 -4.1698 -0.0012 -0.0008 -0.0007 11.6589 25.2255 32.9649 43.8448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9117 31.9008 43.8240 51.0967 64.9740 65.9755 90.3744 105.2808 119.9695 124.2531 157.5815 172.2982 191.1374 205.9521 217.9039 228.8409 235.2516 258.0105 302.0798 307.9281 323.1992 335.4971 362.1938 400.9751 406.0833 431.2317 440.1369 464.4893 498.2809 509.6319 570.0003 592.8802 615.6005 641.5380 673.5336 700.2150 708.7463 733.8073 749.3167 803.6661 805.6375 812.7940 854.8745 870.3442 896.6230 918.2478 930.4926 942.1398 955.9930 976.8067 977.9478 990.1760 993.2757 998.1862 1012.0211 1025.1678 1026.2152 1057.7908 1086.8787 1095.0238 1129.3128 1149.7802 1157.5956 1171.0730 1187.1284 1190.6284 1195.7470 1208.7704 1243.8634 1276.7819 1281.1037 1307.0744 1316.1074 1334.8990 1345.6873 1355.9867 1383.1129 1384.3071 1391.5107 1401.4885 1439.0651 1457.2142 1458.1178 1464.0242 1468.5904 1475.5408 1482.2498 1483.4167 1485.8842 1492.8591 1593.0982 1607.7777 1613.1137 1656.7468 2981.0408 2992.6536 2993.0100 3015.9411 3022.2011 3037.1453 3070.1831 3082.0766 3082.3064 3087.2494 3097.3839 3102.7045 3106.1531 3121.1294 3124.4564 3128.0488 3139.6844 3149.5754 3163.3121 3505.7521 3.9440 3.9002 4.6707 3.5663 3.9437 4.6984 3.0246 4.5205 4.2971 5.2026 3.8551 3.2633 3.1469 1.9529 1.6200 1.4600 1.2473 3.6495 2.5059 2.6262 3.9090 4.7008 4.3144 2.8065 4.0005 3.4174 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