Gaussian 09 GINC-KIMIK2101 CBGUSER 000157998 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.15689999999984 0 1 AuxInfo=1/0/N:21,18,13,15,11,17,12,20,16,10,14,9,7,8,19,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;;s7;s8s10;s10s11;s3s9;s9;;s14s16;s15s16;s4s5s10;s6s16;s2;s11;s12;s13;s15;s17;s18;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23556.inp" -scrdir="/scratch/" chk=000157998.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157998 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 10 10 10 11 11 12 13 14 15 15 16 16 16 17 18 20 21 21 21 7 9 8 21 14 32 19 33 19 20 8 11 12 14 15 12 13 19 13 22 23 24 17 18 25 17 18 20 26 27 28 29 30 31 1.3842 1.3622 1.3623 1.4262 1.3623 0.9729 1.3613 0.981 1.2354 1.2342 1.3838 1.3843 1.3949 1.3949 1.3949 1.3949 1.395 1.4543 1.3948 1.0859 1.0874 1.0864 1.3947 1.3948 1.0867 1.3949 1.395 1.4543 1.0875 1.0868 1.1033 1.0934 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 14 19 1 1 8 2 2 7 1 1 14 12 12 13 7 7 13 8 8 10 10 10 11 3 3 9 9 9 18 17 17 18 14 14 16 15 15 16 4 4 5 6 6 16 2 2 2 29 29 30 1 2 3 4 7 7 7 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 21 21 21 9 21 32 33 8 11 11 7 12 12 14 15 15 13 19 19 13 22 22 10 23 23 11 24 24 9 17 17 18 25 25 18 20 20 16 26 26 16 27 27 5 10 10 16 28 28 29 30 31 30 31 31 117.6577 117.0287 108.3318 111.8362 119.7767 118.6451 121.5782 121.3279 119.4526 119.2195 120.5603 119.4375 120.0022 119.9987 120.0184 119.9829 119.2064 121.609 119.1808 119.997 119.2702 120.7328 120.0002 122.4234 117.5762 120.5383 119.4626 119.9991 119.9968 121.0385 118.9612 119.9974 120.0206 119.982 120.0032 119.4991 120.4977 120.0013 118.7331 121.2654 122.0946 112.4818 125.4235 123.096 120.2349 116.6691 108.264 110.6104 110.4978 108.6494 108.6636 110.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 21 21 8 8 8 32 32 33 33 1 1 11 11 1 1 8 8 2 2 7 7 1 1 15 15 1 1 14 14 13 13 19 19 12 12 19 19 12 12 13 13 7 7 22 22 3 3 9 9 9 9 25 25 18 18 20 20 17 17 20 20 17 17 18 18 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 7 7 9 9 8 8 21 21 21 14 14 19 19 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 19 19 19 19 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 8 11 14 15 7 12 29 30 31 9 17 5 10 2 12 2 12 13 22 13 22 10 23 10 23 3 17 3 17 18 25 18 25 8 23 8 23 11 24 11 24 4 5 4 5 10 24 10 24 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 27 6 28 6 28 -119.9965 59.9669 -119.9982 59.9651 -89.9921 90.0077 179.5511 60.6118 -61.5581 0.0578 -179.9338 -0.0253 -179.9721 -0.0286 179.9715 -179.9909 0.0093 -179.9732 0.7427 -0.0106 -179.2946 179.9973 0.0526 -0.0028 -179.9476 -0.0264 179.9651 -179.9895 0.002 -179.9716 0.7141 -0.0081 -179.3224 -0.002 179.9419 -179.9933 -0.0494 0.0007 179.8513 179.992 -0.1574 179.9307 -0.014 -0.0606 179.9947 0.0055 -179.8523 179.3071 -0.5506 -179.9982 -0.0025 0.0102 -179.9941 0.002 -179.8553 179.3305 -0.5269 -0.0163 179.9881 179.9984 0.0027 0.0102 179.8639 179.9955 -0.1508 179.9588 -0.0174 -0.0265 179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9631 LenP2D= 31097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00331 0.01092 0.01280 0.01364 0.01639 0.01765 0.01816 0.01926 0.01961 0.02121 0.02140 0.02157 0.02158 0.02160 0.02166 0.02169 0.02183 0.02200 0.02212 0.02218 0.02267 0.02368 0.02402 0.02471 0.02747 0.06992 0.07724 0.10087 0.10501 0.13356 0.15547 0.15827 0.15941 0.15974 0.16007 0.16013 0.16042 0.16117 0.16311 0.17000 0.17427 0.20831 0.21373 0.22114 0.22445 0.22715 0.23469 0.23836 0.23974 0.24863 0.24882 0.24951 0.25080 0.25338 0.26120 0.26220 0.27966 0.32121 0.33459 0.34443 0.34524 0.34936 0.35109 0.35170 0.35198 0.35267 0.35421 0.35513 0.37480 0.38656 0.39114 0.42405 0.42506 0.42982 0.43378 0.44901 0.46070 0.46523 0.46563 0.46725 0.47249 0.47421 0.49305 0.50801 0.51283 0.51574 0.52661 0.52750 0.54685 0.64741 0.88973 0.89816 RFO step: Lambda=-2.76274470D-08. 1 2 0.00059720 0.00000023 0.00000019 0.00000003 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 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 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 2.69042 2.68028 2.63473 2.79215 2.63627 1.87839 2.65392 1.87949 2.36993 2.38215 2.69301 2.67116 2.67307 2.68943 2.66618 2.66896 2.68462 2.81148 2.65410 2.06905 2.06728 2.06373 2.65493 2.65990 2.06798 2.68292 2.68652 2.80367 2.07024 2.06832 2.11613 2.07933 2.08935 2.08198 2.10831 2.10510 1.90596 1.89745 2.06790 2.09735 2.11327 2.20946 2.01420 2.05885 1.97319 2.18681 2.12162 2.09984 2.05499 2.12834 2.10084 2.07591 2.10618 2.11301 2.07461 2.09553 2.08027 2.09084 2.11196 2.10729 2.09590 2.07999 2.07595 2.09693 2.11030 2.10121 2.07758 2.10439 2.09078 2.07737 2.11503 2.09680 2.11661 2.06976 2.12364 1.96114 2.19841 2.17553 2.10564 2.00201 1.82001 1.94070 1.94176 1.91787 1.92511 1.91655 -2.29828 0.94592 -2.77902 0.42215 0.52478 -2.65747 2.82849 0.76257 -1.37967 0.03935 -3.10338 -0.00185 3.13971 0.08699 -3.01302 3.12500 0.02499 3.02317 -0.09438 -0.01310 -3.13065 -3.12187 0.02897 -0.01723 3.13361 0.05247 -3.08800 3.13699 -0.00347 3.08157 -0.06076 0.00432 -3.13801 -0.00234 3.12990 -3.13991 -0.00768 0.01470 3.13992 -3.13108 -0.00587 3.13891 -0.00271 0.00141 -3.14022 -0.00703 -3.13203 3.11010 -0.01491 -3.13954 0.00469 0.00093 -3.13802 -0.00264 -3.13953 3.13969 0.00280 0.00067 3.13957 3.13996 -0.00433 0.00019 3.13721 -3.13906 -0.00204 3.14084 -0.00174 -0.00306 3.13755 0.00007 -0.00002 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-0.00003 -0.00007 -0.00011 -0.00010 -0.00008 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00007 0.00006 0.00006 0.00003 0.00004 0.00000 2.69057 2.68020 2.63469 2.79217 2.63629 1.87838 2.65390 1.87948 2.36991 2.38213 2.69302 2.67113 2.67307 2.68946 2.66619 2.66893 2.68463 2.81147 2.65409 2.06904 2.06728 2.06373 2.65490 2.65989 2.06798 2.68292 2.68649 2.80365 2.07023 2.06832 2.11611 2.07932 2.08941 2.08191 2.10841 2.10497 1.90598 1.89747 2.06780 2.09736 2.11335 2.20944 2.01428 2.05878 1.97320 2.18687 2.12154 2.09984 2.05503 2.12831 2.10079 2.07596 2.10619 2.11304 2.07459 2.09552 2.08029 2.09081 2.11196 2.10729 2.09587 2.08003 2.07600 2.09698 2.11020 2.10118 2.07760 2.10441 2.09080 2.07736 2.11502 2.09682 2.11657 2.06979 2.12364 1.96115 2.19839 2.17553 2.10562 2.00204 1.82007 1.94055 1.94186 1.91773 1.92519 1.91659 -2.29910 0.94508 -2.77878 0.42247 0.52544 -2.65685 2.82843 0.76272 -1.37955 0.03907 -3.10362 -0.00184 3.13970 0.08695 -3.01302 3.12497 0.02500 3.02312 -0.09434 -0.01317 -3.13062 -3.12179 0.02906 -0.01719 3.13365 0.05267 -3.08783 3.13712 -0.00338 3.08144 -0.06089 0.00427 -3.13805 -0.00238 3.12985 -3.13994 -0.00771 0.01469 3.13994 -3.13110 -0.00585 3.13895 -0.00270 0.00145 -3.14020 -0.00696 -3.13201 3.11007 -0.01497 -3.13966 0.00459 0.00085 -3.13808 -0.00266 -3.13954 3.13967 0.00279 0.00068 3.13956 3.13994 -0.00437 0.00023 3.13724 -3.13899 -0.00199 3.14091 -0.00171 -0.00302 3.13755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.002833 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.158147e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 10 10 10 11 11 12 13 14 15 15 16 16 16 17 18 20 21 21 21 7 9 8 21 14 32 19 33 19 20 8 11 12 14 15 12 13 19 13 22 23 24 17 18 25 17 18 20 26 27 28 29 30 31 1.4237 1.4183 1.3942 1.4775 1.3951 0.994 1.4044 0.9946 1.2541 1.2606 1.4251 1.4135 1.4145 1.4232 1.4109 1.4124 1.4206 1.4878 1.4045 1.0949 1.094 1.0921 1.4049 1.4076 1.0943 1.4197 1.4216 1.4836 1.0955 1.0945 1.1198 1.1003 1.1056 1.1017 -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 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 7 8 14 19 1 1 8 2 2 7 1 1 14 12 12 13 7 7 13 8 8 10 10 10 11 3 3 9 9 9 18 17 17 18 14 14 16 15 15 16 4 4 5 6 6 16 2 2 2 29 29 30 1 2 3 4 7 7 7 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 21 21 21 9 21 32 33 8 11 11 7 12 12 14 15 15 13 19 19 13 22 22 10 23 23 11 24 24 9 17 17 18 25 25 18 20 20 16 26 26 16 27 27 5 10 10 16 28 28 29 30 31 30 31 31 120.7971 120.6134 109.2034 108.7159 118.4818 120.1691 121.0814 126.5926 115.4053 117.9632 113.0556 125.2949 121.5599 120.312 117.7425 121.9451 120.3694 118.9411 120.675 121.0668 118.8663 120.0648 119.1909 119.7961 121.0062 120.7388 120.0864 119.1747 118.9433 120.1453 120.9113 120.3906 119.0365 120.5728 119.793 119.0244 121.1823 120.138 121.2728 118.5887 121.6755 112.3649 125.9596 124.6485 120.6445 114.707 104.2789 111.194 111.2545 109.8859 110.3009 109.8102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 21 21 8 8 8 32 32 33 33 1 1 11 11 1 1 8 8 2 2 7 7 1 1 15 15 1 1 14 14 13 13 19 19 12 12 19 19 12 12 13 13 7 7 22 22 3 3 9 9 9 9 25 25 18 18 20 20 17 17 20 20 17 17 18 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 7 7 9 9 8 8 21 21 21 14 14 19 19 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 19 19 19 19 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 8 11 14 15 7 12 29 30 31 9 17 5 10 2 12 2 12 13 22 13 22 10 23 10 23 3 17 3 17 18 25 18 25 8 23 8 23 11 24 11 24 4 5 4 5 10 24 10 24 16 26 16 26 16 27 16 27 14 26 14 26 15 27 15 27 6 28 6 -131.6819 54.1971 -159.2263 24.1874 30.0678 -152.2617 162.0605 43.692 -79.0491 2.2544 -177.8108 -0.1059 179.8924 4.9842 -172.6333 179.0493 1.4317 173.215 -5.4073 -0.7507 -179.373 -178.8698 1.6601 -0.9873 179.5426 3.006 -176.9294 179.7363 -0.1991 176.5608 -3.4811 0.2475 -179.7945 -0.1341 179.3298 -179.9039 -0.44 0.8425 179.904 -179.3976 -0.3361 179.8464 -0.1554 0.0806 -179.9212 -0.4025 -179.4523 178.1957 -0.854 -179.8827 0.2687 0.0532 -179.7955 -0.1511 -179.8817 179.8912 0.1606 0.0386 179.8839 179.9064 -0.2483 0.0109 179.7487 -179.8549 -0.1171 179.957 -0.0994 -0.1754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:21,18,13,15,11,17,12,20,16,10,14,9,7,8,19,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;;s7;s8s10;s10s11;s3s9;s9;;s14s16;s15s16;s4s5s10;s6s16;s2;s11;s12;s13;s15;s17;s18;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779739 0.000000 2.779744 5.528510 0.000000 6.251597 5.981464 7.887166 0.000000 6.404192 5.124487 8.636181 2.272999 0.000000 6.362191 8.067759 5.972385 10.185637 10.780941 0.000000 1.384175 2.393925 3.794015 4.906433 5.039825 7.008267 0.000000 2.394416 1.362273 5.071384 4.756275 4.267783 7.829155 1.383779 0.000000 1.362222 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5.987581 1.394728 2.789761 1.394854 0.000000 3.655086 5.257367 4.151988 7.958650 8.314068 2.830694 4.265017 5.024724 2.415879 6.268296 4.639185 5.987682 5.667942 2.789719 1.394765 1.394978 2.416034 0.000000 5.606193 4.849038 7.630395 1.361337 1.235383 9.946619 4.222070 3.746845 6.349793 1.454289 3.746593 2.467868 2.467546 7.332383 6.457299 8.364396 8.281491 7.517818 0.000000 5.606142 7.630343 4.849053 9.779372 10.480094 1.234154 6.363415 7.332239 4.243971 8.364420 6.457281 8.281594 7.517847 3.746741 3.746537 1.454308 2.467882 2.467508 9.570039 0.000000 3.404878 1.426215 5.889410 6.705168 5.745166 9.152908 3.234659 2.378176 4.590132 4.456388 4.466720 3.218643 4.965428 5.714803 4.993314 7.209338 6.936170 6.354904 5.562295 8.617233 0.000000 2.633019 4.552430 3.253113 4.683130 5.741710 6.769671 2.161294 3.405502 2.848846 3.394562 1.085946 3.875675 2.145175 3.153851 3.647385 4.706699 4.118769 4.507943 4.611053 5.970191 5.287234 0.000000 4.538456 2.607266 7.156459 4.030377 2.604431 9.457006 3.379417 2.147453 5.485302 2.163003 3.877228 1.087440 3.406506 6.741863 5.490520 7.805869 7.802071 6.750292 2.697746 9.120269 3.279932 4.963081 0.000000 4.507317 5.237742 5.669212 2.353243 3.960891 8.409842 3.366853 3.875472 4.949798 2.179818 2.128084 3.416326 1.086410 5.516554 5.350555 6.679945 6.363265 6.220010 2.725919 7.828296 6.020956 2.427268 4.327845 0.000000 2.637107 3.256445 4.555220 6.696381 6.593884 4.877640 2.861283 3.157207 2.165566 4.709054 3.650355 4.121542 4.510410 3.407687 1.086658 3.393636 3.876251 2.143359 5.972029 4.609312 4.500050 4.030433 4.749261 5.332268 0.000000 4.540788 7.158156 2.611313 9.263490 10.154890 3.926018 5.504252 6.743708 3.398085 7.807987 5.492972 7.804115 6.752592 2.149832 3.877262 2.160568 1.087531 3.404953 9.122283 2.693719 7.828575 4.749691 8.775283 7.019649 4.963773 0.000000 4.519703 5.688715 5.238673 8.314855 8.550942 2.563636 4.974649 5.534865 3.392121 6.696584 5.362709 6.382250 6.233478 3.876369 2.141042 2.168164 3.409313 1.086842 7.844919 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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 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 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13209 0.85963 0.92547 0.89068 0.97848 1.19940 1.33333 0.13486 0.38850 0.46241 1.13215 0.85960 0.93033 0.88578 1.33678 0.96263 1.19143 0.45704 0.11360 0.39417 1.13224 0.85948 0.94760 0.88372 1.14249 1.23132 1.11091 0.32705 0.42912 0.34008 1.13227 0.85947 0.94855 0.87247 1.16369 1.09713 1.22109 0.37656 0.31133 0.44704 1.13249 0.85920 0.97294 0.85063 1.12196 1.20624 1.06391 0.29100 0.42444 0.31949 1.13251 0.85918 0.97724 0.85249 1.26889 1.00416 1.10447 0.42086 0.33188 0.24134 1.17436 0.81381 0.77413 0.29225 0.79663 0.87843 0.90138 0.03185 0.06311 0.08769 1.17431 0.81384 0.76861 0.27803 0.93906 0.82938 0.82417 -0.01765 0.05304 0.08429 1.17428 0.81393 0.76627 0.28422 0.79971 0.84052 0.95782 0.04127 0.15389 0.02330 1.17426 0.81391 0.75777 0.40231 0.88970 0.89010 0.87720 -0.04832 -0.03763 -0.01319 1.17430 0.81397 0.75129 0.52459 0.91991 0.87627 0.85851 0.11607 0.07483 0.19602 1.17433 0.81390 0.75218 0.57964 0.90461 0.87405 0.85985 0.19036 0.14765 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6.7425 -14.2855 14.7619 -0.4764 -7.8689 2.9300 6.7425 54.4877 16.7371 2.5236 85.2647 7.5462 -114.5882 19.3814 2.5303 -13.0257 -14.7433 -8118.7696 -1431.7527 -960.6945 -514.8854 160.7833 -143.0600 43.4402 -31.2369 -8.8438 -1375.2509 -1603.2447 -438.2419 272.6842 38.0605 -32.9867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:21,18,13,15,11,17,12,20,16,10,14,9,7,8,19,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;;s7;s8s10;s10s11;s3s9;s9;;s14s16;s15s16;s4s5s10;s6s16;s2;s11;s12;s13;s15;s17;s18;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939915 0.000000 2.694576 5.161635 0.000000 6.420607 6.057491 8.835766 0.000000 6.503164 5.079456 9.078443 2.322677 0.000000 6.528570 8.795881 6.092462 10.922256 11.681677 0.000000 1.423707 2.518651 4.059779 5.034291 5.113882 7.302561 0.000000 2.448032 1.394237 5.033387 4.864494 4.305479 8.382503 1.425078 0.000000 1.418341 4.093867 2.449743 7.179403 7.506038 5.116100 2.471113 3.617875 0.000000 4.230519 3.689461 6.788689 2.403296 2.444902 9.442732 2.812085 2.461201 5.160098 0.000000 2.459202 3.787405 4.743168 4.179727 4.879458 7.365663 1.413515 2.471583 3.068695 2.436608 0.000000 3.726388 2.374236 6.331271 3.698155 2.891209 9.388054 2.433554 1.414528 4.827221 1.412352 2.818525 0.000000 3.742444 4.249350 6.108301 2.775382 3.713073 8.489847 2.444994 2.859346 4.435553 1.420637 1.404487 2.457291 0.000000 2.370271 5.075466 1.395056 8.420711 8.784910 4.869906 3.676973 4.789815 1.423186 6.425499 4.245160 6.064269 5.647770 0.000000 2.512908 4.660143 3.745637 7.077168 7.533980 4.334531 3.004756 4.065935 1.410882 5.253272 3.288639 5.076526 4.480799 2.473445 0.000000 4.215621 6.691653 3.720759 9.349059 9.950752 2.432460 5.172019 6.303540 2.804139 7.611718 5.417680 7.434987 6.700355 2.443690 2.451874 0.000000 3.674156 6.306774 2.425917 9.423974 9.924496 3.679604 4.882275 6.021874 2.438989 7.545054 5.289170 7.263385 6.670037 1.404927 2.846603 1.419740 0.000000 3.765794 5.978906 4.232039 8.249559 8.840644 2.929402 4.398919 5.465473 2.427743 6.578782 4.558487 6.464519 5.718302 2.837012 1.407558 1.421646 2.465540 0.000000 5.716319 4.852157 8.257088 1.404392 1.254114 10.722832 4.299030 3.798569 6.631139 1.487769 3.815920 2.482832 2.543283 7.904698 6.632130 9.006565 9.002086 7.912076 0.000000 5.697909 8.122799 4.928092 10.623807 11.317037 1.260577 6.637679 7.760623 4.287735 8.997004 6.804739 8.866776 8.041901 3.792887 3.812478 1.483640 2.502316 2.523469 10.355741 0.000000 2.844341 1.477540 4.585435 7.301748 6.452993 7.978324 3.063482 2.495024 3.650625 4.913199 4.452754 3.702378 5.222823 4.435185 4.224234 5.923954 5.528027 5.360661 6.165316 7.278186 0.000000 2.674747 4.678269 4.436299 4.838606 5.849975 6.735962 2.166719 3.453069 2.863166 3.437091 1.094897 3.913032 2.177251 3.851737 3.044000 4.845323 4.739233 4.109775 4.715053 6.161200 5.130881 0.000000 4.606508 2.558819 7.156703 4.058172 2.575249 10.273682 3.424984 2.166042 5.742594 2.177053 3.912476 1.093958 3.448354 6.953345 5.987430 8.343860 8.164899 7.363003 2.678643 9.769109 3.952614 5.006979 0.000000 4.632011 5.340530 6.807623 2.418184 4.021737 8.793698 3.440628 3.951345 5.159187 2.180076 2.178407 3.443469 1.092081 6.307209 5.085702 7.167589 7.220463 6.184825 2.768455 8.421488 6.297945 2.525677 4.346118 0.000000 2.788688 4.352388 4.624642 6.277105 6.698824 5.024569 2.748371 3.624299 2.176899 4.529576 2.907569 4.424386 3.862394 3.461232 1.094328 3.450075 3.940828 2.182050 5.824438 4.702714 4.140989 2.907047 5.306467 4.472557 0.000000 4.530053 7.138141 2.647562 10.389240 10.897660 3.990966 5.812482 6.934753 3.429374 8.511390 6.231661 8.207655 7.624163 2.160444 3.942077 2.196919 1.095525 3.464719 9.975617 2.730896 6.300942 5.639493 9.095975 8.154281 5.036246 0.000000 4.686092 6.651106 5.326110 8.476186 9.137089 2.617320 5.115938 6.098680 3.431799 6.987207 5.141946 6.962284 6.140263 3.931060 2.186010 2.169833 3.445615 1.094508 8.217303 2.718485 6.064359 4.713588 7.828454 6.509627 2.537903 4.355939 0.000000 6.217131 8.723018 4.948827 11.454723 12.138277 2.069310 7.292484 8.432336 4.857825 9.777393 7.512840 9.605161 8.807584 4.052856 4.651977 2.200910 2.650272 3.489694 11.172504 1.119808 7.819916 6.831970 10.509101 9.199008 5.626350 2.403382 3.819295 0.000000 3.931744 2.048373 5.451559 7.996330 6.871569 8.755011 4.107677 3.325333 4.694765 5.648550 5.482263 4.328608 6.137298 5.382421 5.210077 6.796990 6.407679 6.264300 6.767237 8.083332 1.100332 6.208781 4.316931 7.222170 5.096205 7.117364 6.911262 8.596362 0.000000 2.820096 2.141672 4.661753 7.268326 6.598324 7.138226 3.034265 2.721694 3.251703 4.947890 4.304542 3.892067 5.120624 4.181652 3.490538 5.251796 5.097340 4.548781 6.221553 6.554586 1.105638 4.900843 4.256520 6.145527 3.333056 5.964012 5.142256 7.197859 1.805767 0.000000 2.477367 2.139437 3.665479 7.801427 7.135746 7.723934 3.147237 2.952668 3.269730 5.402236 4.545555 4.294760 5.511036 3.748627 4.151815 5.527031 4.898391 5.212060 6.743573 6.883983 1.101739 5.058433 4.677907 6.558205 4.338783 5.553196 6.058807 7.293268 1.807141 1.806079 0.000000 2.157540 4.421030 0.994002 8.164178 8.294775 6.827616 3.429598 4.295030 2.466265 6.075079 4.210682 5.564765 5.507141 1.961236 3.872462 4.404579 3.244448 4.650311 7.522085 5.722261 4.041082 4.075244 6.357105 6.268527 4.573219 3.612004 5.731720 5.849742 4.925927 4.292959 3.123478 0.000000 7.377175 6.808007 9.808569 0.994586 2.385370 11.843603 5.978813 5.695799 8.157820 3.258043 5.170115 4.434214 3.766502 9.407882 8.032030 10.318616 10.413435 9.193708 1.964156 11.580252 8.097291 5.829619 4.602235 3.380353 7.198604 11.382342 9.378206 12.426431 8.721586 8.085976 8.646580 9.117308 0.000000 0.5875426 0.1368019 0.1229060 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9517 LenP2D= 30687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.38D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.46533363907 -1028.37912641557 0.086207223508 -1028.69998470268 -0.320858287116 -1028.68754216982 0.012442532860 -1028.80108120158 -0.113539031759 -1028.82448740036 -0.023406198780 -1028.82608141001 -0.001594009647 -1028.82627090569 -0.000189495687 -1028.82631351640 -0.000042610707 -1028.82631641740 -0.000002900998 -1028.82612654570 0.000189871698 -1028.82612686911 -0.000000323404 -1028.82612690171 -0.000000032600 -1028.82612724082 -0.000000339110 -1028.82612726293 -0.000000022115 -1028.82612726432 -0.000000001386 -1028.82612726444 -0.000000000124 -1028.82612726451 -0.000000000065 -1028.82612726449 0.000000000013 -1028.82612726 19 1.025721065631e+03 -5.570516494509e+03 1.934025615517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25891880e+00 6.14202216e-01 -1.46292660e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 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 0.010693769 0.040839768 -0.020860295 -0.017620024 0.002957880 0.032383248 -0.007665958 0.002681821 -0.024395066 -0.007329800 -0.020563327 -0.021030070 0.024558374 0.008095435 0.020914129 -0.012245099 -0.017841131 0.035183498 -0.009682160 -0.006374804 -0.007580298 0.020149170 -0.000226693 0.002394660 -0.017068158 -0.018704330 0.024962766 -0.001577879 -0.003087230 -0.001922160 0.005684676 -0.015264681 -0.008275004 0.006611231 0.004267130 0.005343929 -0.013823281 -0.007351714 -0.014808156 -0.009195011 -0.001999166 0.000937846 -0.004428873 -0.005603180 0.011551278 -0.002023680 0.000067858 -0.004104341 -0.005444509 0.001580155 -0.009076733 0.013936987 0.001484251 0.016664085 -0.001477859 0.004523796 0.003516134 -0.001854630 0.004914413 -0.017840938 0.003537106 0.016147643 -0.006005314 -0.006480835 -0.000113617 -0.002309110 0.003763042 0.000278280 0.003204550 0.006062108 -0.003739506 0.000365336 0.006246173 0.002620609 0.001380481 -0.002638610 0.000215750 -0.005121686 -0.005229461 -0.003367515 0.003029538 -0.005322149 0.000660682 -0.009864728 -0.002198703 0.001333795 0.004808466 -0.002552732 0.002996669 -0.008340801 0.009174421 0.001239955 -0.003173334 0.016163270 0.011005790 -0.004731006 0.009279085 -0.003674786 0.002799095 0.040839768 0.011644516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.85431037568 -1028.85433829239 -0.000027916704 -1028.85433800815 0.000000284236 -1028.85433844655 -0.000000438396 -1028.85433849290 -0.000000046352 -1028.85433850917 -0.000000016269 -1028.85433850998 -0.000000000814 -1028.85433851005 -0.000000000065 -1028.85433851007 -0.000000000017 -1028.85433851 9 1.024145492814e+03 -5.505397750436e+03 1.902319366164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13223 0.85947 0.93050 0.92187 0.96492 1.22146 1.27033 0.18550 0.41288 0.46280 1.13231 0.85940 0.94354 0.90046 1.12355 1.03186 1.27698 0.31403 0.24136 0.44394 1.13230 0.85944 0.94905 0.89819 1.10349 1.20037 1.15298 0.29604 0.43333 0.39325 1.13236 0.85939 0.95249 0.89279 1.13243 1.05859 1.25496 0.35755 0.29638 0.50313 1.13254 0.85915 0.97655 0.85744 1.12185 1.22434 1.02631 0.28209 0.40964 0.35313 1.13257 0.85913 0.97987 0.86324 1.32890 0.99045 1.03548 0.43991 0.29782 0.27975 1.17441 0.81395 0.76689 0.33135 0.77125 0.91183 0.85740 -0.00565 0.01970 0.14397 1.17441 0.81391 0.76913 0.33129 0.94294 0.77260 0.83041 -0.03361 0.01043 0.17383 1.17441 0.81398 0.76962 0.31598 0.75782 0.87790 0.90741 -0.06426 0.15011 0.06381 1.17433 0.81398 0.75521 0.43970 0.88276 0.91057 0.82421 -0.08503 -0.15994 0.15703 1.17434 0.81405 0.75071 0.53625 0.93314 0.89438 0.80309 0.11623 0.05797 0.23703 1.17435 0.81395 0.75070 0.60009 0.91978 0.91190 0.78936 0.17866 0.12807 0.20783 1.17437 0.81403 0.75102 0.57632 0.88999 0.94394 0.77996 0.02504 0.17908 0.20267 1.17438 0.81393 0.76858 0.32971 0.95477 0.80677 0.79248 -0.00862 0.13336 0.09790 1.17433 0.81408 0.74988 0.52315 0.94663 0.83533 0.85344 0.10428 0.17778 0.13013 1.17437 0.81399 0.75757 0.41757 0.91034 0.83442 0.86512 -0.13942 0.03220 -0.10364 1.17433 0.81402 0.74899 0.57454 0.91947 0.83251 0.87523 0.19959 0.18663 0.15353 1.17438 0.81403 0.75137 0.57949 0.90146 0.82945 0.87858 0.07479 0.20179 0.18057 1.17464 0.81386 0.80695 0.23253 0.91041 0.78758 0.74360 0.14124 0.10989 0.16542 1.17463 0.81394 0.79415 0.49161 0.94228 0.74405 0.80142 0.15302 0.14986 0.14249 1.17437 0.81429 0.75078 0.68608 0.76596 0.91631 0.94340 0.09471 0.17499 0.18156 0.51079 0.21727 0.50433 0.19625 0.51007 0.20890 0.51055 0.21580 0.50825 0.22847 0.50853 0.21562 0.51211 0.31747 0.51277 0.24536 0.51242 0.26408 0.51267 0.24910 0.47232 0.14315 0.47153 0.14028 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 O 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 -0.361958 -0.267426 -0.418433 -0.440071 -0.243035 -0.207107 0.214904 0.214654 0.233231 0.287185 -0.317186 -0.474677 -0.336413 0.136741 -0.309022 0.437483 -0.478852 -0.385898 0.113874 -0.207444 -0.502466 0.271941 0.299413 0.281035 0.273653 0.263279 0.275851 0.170417 0.241869 0.223504 0.238229 0.384535 0.388192 0.00000 4.61512306e-01 2.04293332e-01 -5.28649482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1730 0.5193 -1.3437 1.8577 -150.8434 -113.9370 -123.5806 -19.1491 5.8071 5.9454 -21.3898 15.5167 5.8731 -19.1491 5.8071 5.9454 0.0704 -24.6699 31.4776 45.3021 -22.0195 -88.2600 4.5927 -3.2115 15.7014 -20.4285 -9442.2714 -1548.0351 -703.6921 -580.6674 264.4273 136.6855 117.6051 -26.2368 78.4883 -1576.9744 -1704.8436 -386.2889 160.2677 17.6704 105.3123 0 -1028.8543385 7.311E-9 1.866E-5 -15.9027784,11.5362727,4.3665057,-14.2368535,4.3174144,4.4202872 C01 [X(C15H12O6)] 0.4615123 0.2042933 -0.5286495 @ -0.000079768 0.000013611 0.000006233 0.000019964 -0.000013153 -0.000003588 0.000007354 -0.000001924 -0.000008653 0.000012256 0.000004666 0.000001504 -0.000022784 -0.000014233 -0.000012581 0.000002547 0.000013687 -0.000012853 0.000079267 -0.000049412 -0.000000510 0.000002672 0.000027417 0.000029553 0.000043741 0.000023290 -0.000014851 0.000016710 0.000016376 0.000005568 -0.000021731 0.000001542 0.000002047 -0.000013424 -0.000023816 -0.000012948 0.000001498 0.000006509 -0.000002022 -0.000020287 -0.000010780 0.000013897 -0.000012961 0.000005232 -0.000010691 -0.000006990 -0.000006845 0.000009306 0.000011551 0.000009866 -0.000002341 -0.000009329 0.000003763 -0.000005453 0.000008226 -0.000001284 0.000006448 0.000004065 -0.000007771 0.000000011 -0.000021225 0.000030836 -0.000068762 0.000006477 0.000002964 -0.000001854 -0.000001550 -0.000001876 0.000002474 -0.000001790 0.000002539 -0.000001604 -0.000007344 -0.000007261 0.000006911 0.000002104 0.000001837 0.000004070 0.000006173 -0.000001528 -0.000002536 0.000001850 -0.000001596 0.000007075 -0.000009208 -0.000008678 0.000017100 0.000006346 -0.000014427 0.000026335 0.000012153 -0.000005910 0.000025418 -0.000006865 0.000006879 0.000002436 -0.000009697 -0.000000521 -0.000005140 276.15689999999984 AuxInfo=1/0/N:21,18,13,15,11,17,12,20,16,10,14,9,7,8,19,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;;s7;s8s10;s10s11;s3s9;s9;;s14s16;s15s16;s4s5s10;s6s16;s2;s11;s12;s13;s15;s17;s18;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000157998 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:21,18,13,15,11,17,12,20,16,10,14,9,7,8,19,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;;s7;s8s10;s10s11;s3s9;s9;;s14s16;s15s16;s4s5s10;s6s16;s2;s11;s12;s13;s15;s17;s18;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23887.inp" -scrdir="/scratch/" chk=000157998-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 000157998 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000039 0.088999 0.030028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.688291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.0785641874 234 552 234 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 33 33 33 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 0 276.15689999999984 AuxInfo=1/0/N:21,18,13,15,11,17,12,20,16,10,14,9,7,8,19,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;;s7;s8s10;s10s11;s3s9;s9;;s14s16;s15s16;s4s5s10;s6s16;s2;s11;s12;s13;s15;s17;s18;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939915 0.000000 2.694575 5.161635 0.000000 6.420607 6.057491 8.835766 0.000000 6.503163 5.079456 9.078442 2.322678 0.000000 6.528570 8.795881 6.092462 10.922256 11.681677 0.000000 1.423707 2.518652 4.059778 5.034291 5.113882 7.302561 0.000000 2.448032 1.394238 5.033387 4.864493 4.305478 8.382503 1.425078 0.000000 1.418341 4.093867 2.449743 7.179403 7.506037 5.116101 2.471112 3.617874 0.000000 4.230519 3.689461 6.788689 2.403296 2.444901 9.442732 2.812085 2.461201 5.160098 0.000000 2.459201 3.787405 4.743168 4.179727 4.879458 7.365663 1.413514 2.471583 3.068694 2.436609 0.000000 3.726388 2.374236 6.331270 3.698155 2.891209 9.388054 2.433554 1.414528 4.827221 1.412352 2.818526 0.000000 3.742444 4.249350 6.108301 2.775381 3.713072 8.489847 2.444994 2.859346 4.435552 1.420637 1.404488 2.457291 0.000000 2.370272 5.075466 1.395056 8.420710 8.784909 4.869905 3.676973 4.789814 1.423186 6.425499 4.245160 6.064268 5.647771 0.000000 2.512907 4.660143 3.745636 7.077168 7.533980 4.334531 3.004756 4.065935 1.410882 5.253273 3.288639 5.076526 4.480800 2.473444 0.000000 4.215621 6.691654 3.720759 9.349060 9.950752 2.432460 5.172019 6.303540 2.804140 7.611718 5.417680 7.434988 6.700355 2.443690 2.451874 0.000000 3.674157 6.306775 2.425917 9.423974 9.924496 3.679603 4.882275 6.021874 2.438989 7.545055 5.289170 7.263385 6.670037 1.404928 2.846603 1.419739 0.000000 3.765794 5.978907 4.232039 8.249559 8.840643 2.929402 4.398918 5.465473 2.427744 6.578782 4.558487 6.464519 5.718302 2.837012 1.407558 1.421647 2.465541 0.000000 5.716319 4.852157 8.257088 1.404393 1.254113 10.722832 4.299030 3.798568 6.631138 1.487769 3.815920 2.482832 2.543282 7.904698 6.632130 9.006566 9.002086 7.912076 0.000000 5.697909 8.122800 4.928092 10.623807 11.317036 1.260577 6.637679 7.760623 4.287736 8.997005 6.804739 8.866776 8.041901 3.792886 3.812479 1.483640 2.502315 2.523469 10.355741 0.000000 2.844341 1.477540 4.585435 7.301748 6.452992 7.978324 3.063482 2.495024 3.650625 4.913198 4.452754 3.702378 5.222823 4.435185 4.224234 5.923954 5.528028 5.360660 6.165315 7.278186 0.000000 2.674746 4.678269 4.436298 4.838606 5.849975 6.735962 2.166719 3.453068 2.863165 3.437092 1.094897 3.913033 2.177251 3.851736 3.043999 4.845323 4.739232 4.109774 4.715053 6.161200 5.130880 0.000000 4.606507 2.558819 7.156702 4.058173 2.575249 10.273682 3.424984 2.166041 5.742593 2.177052 3.912476 1.093957 3.448354 6.953345 5.987430 8.343860 8.164899 7.363002 2.678643 9.769109 3.952613 5.006979 0.000000 4.632011 5.340531 6.807623 2.418183 4.021737 8.793699 3.440627 3.951345 5.159187 2.180076 2.178407 3.443469 1.092081 6.307209 5.085702 7.167590 7.220464 6.184825 2.768455 8.421488 6.297944 2.525678 4.346118 0.000000 2.788688 4.352388 4.624642 6.277105 6.698823 5.024569 2.748371 3.624298 2.176899 4.529576 2.907569 4.424386 3.862394 3.461232 1.094329 3.450075 3.940828 2.182050 5.824437 4.702714 4.140988 2.907047 5.306466 4.472557 0.000000 4.530054 7.138142 2.647562 10.389241 10.897660 3.990967 5.812483 6.934753 3.429375 8.511391 6.231661 8.207656 7.624164 2.160444 3.942077 2.196919 1.095526 3.464720 9.975618 2.730896 6.300942 5.639493 9.095975 8.154281 5.036247 0.000000 4.686092 6.651106 5.326109 8.476185 9.137088 2.617320 5.115938 6.098679 3.431799 6.987207 5.141946 6.962283 6.140262 3.931060 2.186010 2.169834 3.445615 1.094507 8.217303 2.718486 6.064359 4.713587 7.828453 6.509627 2.537903 4.355939 0.000000 6.217131 8.723018 4.948827 11.454723 12.138277 2.069310 7.292484 8.432337 4.857826 9.777393 7.512840 9.605161 8.807584 4.052856 4.651977 2.200910 2.650271 3.489694 11.172504 1.119808 7.819916 6.831970 10.509101 9.199008 5.626351 2.403382 3.819295 0.000000 3.931745 2.048372 5.451559 7.996330 6.871568 8.755010 4.107677 3.325333 4.694765 5.648550 5.482263 4.328608 6.137298 5.382421 5.210077 6.796990 6.407679 6.264300 6.767237 8.083332 1.100332 6.208781 4.316931 7.222170 5.096204 7.117364 6.911262 8.596362 0.000000 2.820096 2.141671 4.661753 7.268325 6.598324 7.138226 3.034265 2.721694 3.251703 4.947890 4.304541 3.892066 5.120623 4.181652 3.490538 5.251796 5.097341 4.548781 6.221553 6.554586 1.105637 4.900842 4.256520 6.145527 3.333056 5.964012 5.142255 7.197859 1.805766 0.000000 2.477368 2.139437 3.665479 7.801427 7.135746 7.723933 3.147238 2.952669 3.269730 5.402236 4.545554 4.294760 5.511036 3.748627 4.151814 5.527030 4.898391 5.212060 6.743573 6.883983 1.101739 5.058432 4.677907 6.558205 4.338783 5.553196 6.058807 7.293268 1.807141 1.806078 0.000000 2.157540 4.421030 0.994001 8.164179 8.294775 6.827616 3.429598 4.295031 2.466265 6.075079 4.210681 5.564765 5.507142 1.961237 3.872461 4.404579 3.244448 4.650311 7.522085 5.722261 4.041082 4.075244 6.357104 6.268527 4.573219 3.612004 5.731720 5.849742 4.925927 4.292959 3.123478 0.000000 7.377174 6.808007 9.808568 0.994586 2.385370 11.843604 5.978813 5.695799 8.157820 3.258043 5.170116 4.434214 3.766502 9.407882 8.032030 10.318616 10.413436 9.193708 1.964156 11.580252 8.097290 5.829620 4.602235 3.380353 7.198604 11.382343 9.378206 12.426431 8.721586 8.085976 8.646580 9.117308 0.000000 C15H12O6 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 0 276.15689999999984 AuxInfo=1/0/N:21,18,13,15,11,17,12,20,16,10,14,9,7,8,19,6,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;;s7;s8s10;s10s11;s3s9;s9;;s14s16;s15s16;s4s5s10;s6s16;s2;s11;s12;s13;s15;s17;s18;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5875427 0.1368019 0.1229060 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= 11325 NPrTT= 59130 LenC2= 9517 LenP2D= 30687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.38D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.49467984684 -1028.31489883335 0.179781013492 -1028.71840009501 -0.403501261662 -1028.68671340359 0.031686691425 -1028.80107209133 -0.114358687745 -1028.85274193095 -0.051669839625 -1028.85395429023 -0.001212359274 -1028.85419013261 -0.000235842384 -1028.85425263133 -0.000062498719 -1028.85425948437 -0.000006853034 -1028.85432152755 -0.000062043183 -1028.85432090315 0.000000624397 -1028.85432187473 -0.000000971580 -1028.85432191178 -0.000000037052 -1028.85432195528 -0.000000043499 -1028.85432195776 -0.000000002474 -1028.85432195798 -0.000000000221 -1028.85432195803 -0.000000000050 -1028.85432195801 0.000000000017 -1028.85432196 19 1.024145586220e+03 -5.505397973116e+03 1.902319500751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500069. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 7.62D+02 1.80D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.64D+02 2.12D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.96D-01 1.01D-01. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 9.79D-04 2.28D-03. 88 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.66D-07 5.09D-05. 17 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.36D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.85D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.747 -3.960 175.546 5.021 4.319 121.938 534.154 -35.008 379.152 25.130 26.811 245.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2584.700S 2017-08-30T21:54:59.000+02:00 -18.84755 -18.82038 -18.81369 -18.81172 -18.77489 -18.76733 -10.04881 -10.00377 -10.00337 -9.99797 -9.99696 -9.99078 -9.96280 -9.94846 -9.94112 -9.94094 -9.93713 -9.93677 -9.93509 -9.93440 -9.93205 -1.02972 -1.02546 -0.99292 -0.98411 -0.95689 -0.94481 -0.81661 -0.80595 -0.73856 -0.71717 -0.71387 -0.70312 -0.65547 -0.64039 -0.60188 -0.59068 -0.58112 -0.55528 -0.55347 -0.52569 -0.50001 -0.49651 -0.47137 -0.45303 -0.44883 -0.44661 -0.43087 -0.42475 -0.42081 -0.41673 -0.40976 -0.40743 -0.40170 -0.39622 -0.37891 -0.37462 -0.36865 -0.36588 -0.35885 -0.35449 -0.34164 -0.33964 -0.33662 -0.32584 -0.31187 -0.30369 -0.28611 -0.28569 -0.25988 -0.24452 -0.24234 -0.22300 -0.21486 -0.21231 -0.11048 -0.10202 -0.06720 -0.05638 -0.01796 -0.01111 -0.00484 0.02537 0.03371 0.06675 0.07367 0.08131 0.08321 0.09377 0.09968 0.11173 0.12315 0.12713 0.12883 0.13820 0.14410 0.14720 0.15277 0.15678 0.15783 0.16659 0.18108 0.18600 0.19863 0.20481 0.20594 0.21489 0.23336 0.23543 0.24231 0.24660 0.25422 0.25626 0.26356 0.26439 0.28129 0.28897 0.29758 0.30385 0.31090 0.31313 0.31757 0.32494 0.33056 0.33532 0.34898 0.34998 0.35523 0.36023 0.36315 0.36945 0.37470 0.38147 0.39005 0.39326 0.39691 0.40286 0.40825 0.41617 0.42875 0.43152 0.44062 0.44242 0.44763 0.45932 0.46760 0.48418 0.49106 0.50433 0.52353 0.53581 0.54871 0.56738 0.58381 0.58994 0.60210 0.60789 0.61939 0.62589 0.64124 0.64540 0.65374 0.66619 0.68070 0.68293 0.69662 0.70273 0.72635 0.73595 0.77485 0.78701 0.80028 0.81131 0.81765 0.82332 0.83114 0.83595 0.84111 0.87814 0.89026 0.90748 0.92377 0.93055 0.93699 0.95076 0.96355 0.97605 0.99783 1.00996 1.01498 1.01736 1.03891 1.05448 1.07509 1.08666 1.11384 1.12028 1.14896 1.16849 1.18971 1.20014 1.22746 1.24465 1.31248 1.33701 1.42556 1.44069 1.57029 1.66222 1.70680 1.71287 1.74516 1.78692 22.22236 22.25888 22.45039 22.46883 22.50123 22.53710 22.53817 22.56721 22.57480 22.61455 22.62445 22.67931 22.70794 22.75069 22.75150 41.44988 41.49724 41.52381 41.53278 41.53699 41.54338 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 O 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 -0.362014 -0.267379 -0.418442 -0.440083 -0.243063 -0.207126 0.214949 0.214407 0.233251 0.287102 -0.317226 -0.474544 -0.336193 0.136700 -0.308943 0.437510 -0.478899 -0.385826 0.113949 -0.207448 -0.502420 0.271963 0.299397 0.280959 0.273625 0.263284 0.275808 0.170424 0.241865 0.223487 0.238195 0.384539 0.388192 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 O O C C C C C C C C C C C C C C C -0.362014 -0.267379 -0.033903 -0.051891 -0.243063 -0.207126 0.214949 0.214407 0.233251 0.287102 -0.045262 -0.175146 -0.055235 0.136700 -0.035318 0.437510 -0.215615 -0.110018 0.113949 -0.037024 0.201126 0.00000 -4.34496565e-01 3.22941552e-01 4.90746871e-01 3.09746894e+02 -3.95996304e+00 1.75545913e+02 5.02105811e+00 4.31857674e+00 1.21937893e+02 -4.4457 -0.0006 -0.0005 0.0004 2.7302 3.8611 15.1201 30.0183 32.6760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9514 29.9353 32.6716 55.6199 66.6573 90.8367 110.1804 141.6089 149.0309 171.6583 177.8278 191.5168 212.7917 255.9370 258.4136 283.4622 318.5610 334.5469 352.9691 381.3551 397.5569 442.1612 448.4601 491.4795 495.4761 508.0767 536.8816 541.6183 575.2522 581.8121 611.1273 618.5366 629.2700 686.2541 695.2271 708.4006 729.8911 753.1447 766.7605 800.0993 825.7695 842.1360 868.1911 879.3886 929.2697 937.1408 962.1574 971.5063 978.4096 992.9764 1041.8758 1083.0622 1098.5196 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