Gaussian 09 GINC-KIMIK2064 CBGUSER 000228650 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,9,12,13,7,8,5,6,3,10,4,11,2,1/E:(1,2)(4,5)/CRV:13.3,14.1/rA:39OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;;s1s2s10;s10;s10;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30811.inp" -scrdir="/scratch/" chk=000228650.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228650 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 4 11 11 4 5 9 16 6 17 7 18 19 8 20 21 8 22 23 24 25 26 27 28 11 12 13 29 14 30 31 15 32 33 34 35 36 37 38 39 1.475 1.3733 1.2092 1.543 1.5412 1.5302 1.1186 1.5317 1.1107 1.5338 1.1059 1.107 1.5322 1.1072 1.1076 1.5348 1.1071 1.1061 1.1077 1.1062 1.0983 1.0948 1.0953 1.5194 1.5404 1.54 1.1211 1.5252 1.1081 1.1102 1.5253 1.1104 1.1081 1.0962 1.0964 1.0975 1.0962 1.0976 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 4 4 4 4 5 5 9 1 1 1 3 3 6 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 26 26 27 11 11 11 12 12 13 1 1 2 10 10 10 14 14 30 10 10 10 15 15 32 12 12 12 34 34 35 13 13 13 37 37 38 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 5 9 16 9 16 16 3 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 12 13 29 13 29 29 2 10 10 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.6522 109.2687 110.6679 107.9801 111.01 109.1822 108.6663 103.6743 106.2644 108.3746 113.3029 112.5679 111.9876 111.5533 109.482 109.9516 109.9908 109.8689 105.8341 110.6568 109.6274 109.524 110.5191 110.4865 105.9149 111.2216 109.8843 109.8462 109.8142 109.9263 106.0156 111.1717 109.8308 109.7778 109.9074 110.0696 105.9509 110.4594 111.4014 112.1866 107.5727 107.4462 107.565 108.8166 108.9768 108.8659 111.523 109.2868 109.3288 121.8893 108.58 129.5307 112.0968 109.2022 109.7242 109.7358 109.9918 105.8976 112.1706 109.6945 109.1555 109.8943 109.7594 105.9743 111.1022 111.8391 111.7617 107.4878 107.2537 107.1459 111.9024 111.6864 111.0497 107.3792 107.4602 107.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 11 11 11 4 4 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 12 12 13 13 29 29 11 11 11 13 13 13 29 29 29 11 11 11 12 12 12 29 29 29 10 10 10 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 6 17 2 10 1 6 17 1 6 17 1 6 17 7 18 19 7 18 19 7 18 19 26 27 28 26 27 28 26 27 28 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 2 1 2 1 2 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 147.6718 -92.6527 27.8696 -0.2711 179.7774 169.6226 54.8741 -73.4769 -67.8431 177.4084 49.0574 50.9768 -63.7717 167.8773 -55.2808 -177.2611 66.8693 -177.6101 60.4096 -55.46 62.6135 -59.3667 -175.2363 56.8166 176.3101 -63.0333 178.3298 -62.1767 58.4799 -61.5866 57.9069 178.5634 -168.1632 69.6853 -46.1216 -54.9725 -177.124 67.0691 73.6774 -48.4741 -164.281 57.1309 -64.6808 179.0582 178.8171 57.0054 -59.2556 -65.0669 173.1215 56.8605 54.5307 -67.3289 176.5591 176.1585 54.2989 -61.8131 -66.9448 171.1956 55.0836 -56.2447 65.5703 -178.1034 65.6077 -172.5772 -56.251 -178.1255 -56.3105 60.0158 -116.9851 63.0683 121.2092 -58.7374 2.0401 -177.9065 68.2668 -169.9084 -54.25 -171.4895 -49.6647 65.9937 -50.4947 71.3301 -173.0115 -66.8281 55.5934 171.3008 173.0224 -64.5561 51.1513 52.0521 174.4736 -69.819 -179.5411 60.3486 -59.7807 58.9399 -61.1704 178.7003 -57.1763 -177.2866 62.5841 -57.6486 62.7715 -177.7306 -179.9567 -59.5365 59.9614 63.877 -175.7029 -56.205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8915 LenP2D= 29061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.55D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00243 0.00344 0.00365 0.00415 0.00438 0.00472 0.00488 0.00574 0.00682 0.01843 0.01899 0.02080 0.03374 0.03517 0.03593 0.03741 0.04031 0.04084 0.04152 0.04324 0.04443 0.04662 0.04747 0.04762 0.04777 0.04849 0.05007 0.05467 0.05505 0.05512 0.05525 0.05550 0.05561 0.05570 0.05589 0.05673 0.06031 0.06350 0.07553 0.07864 0.08024 0.08063 0.08332 0.08472 0.08510 0.08651 0.09501 0.12009 0.12320 0.12335 0.13124 0.15019 0.15726 0.15837 0.15956 0.16000 0.16001 0.16004 0.16017 0.16028 0.16053 0.16680 0.16935 0.17514 0.17808 0.20238 0.21538 0.22435 0.23969 0.25199 0.25972 0.27292 0.27540 0.27761 0.27951 0.28492 0.28698 0.29272 0.29362 0.29781 0.29825 0.30310 0.30915 0.31578 0.32107 0.32544 0.32561 0.32688 0.32802 0.32803 0.32850 0.32877 0.32885 0.32917 0.32963 0.33021 0.33033 0.33109 0.33924 0.33965 0.34031 0.34090 0.34097 0.34125 0.34183 0.34244 0.34714 0.36601 0.50964 0.86569 RFO step: Lambda=-5.05190697D-08. 1 2 0.00057689 0.00000028 0.00000017 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 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.84478 2.63866 2.37265 2.91316 2.93678 2.91636 2.09894 2.90937 2.09562 2.92278 2.09268 2.09902 2.92501 2.08891 2.09423 2.92292 2.09684 2.09201 2.09662 2.09096 2.08552 2.08964 2.09305 2.88322 2.93897 2.94118 2.09094 2.91657 2.09362 2.09243 2.91669 2.09253 2.09365 2.08862 2.09029 2.08957 2.09061 2.08952 2.08852 2.04721 1.89945 1.95434 1.87436 1.94528 1.88849 1.89948 1.86538 1.89965 1.87576 1.97395 1.92982 1.91586 1.96465 1.90045 1.90087 1.92721 1.90813 1.85938 1.92915 1.90956 1.89693 1.93099 1.91551 1.88074 1.93591 1.90828 1.92146 1.90645 1.92451 1.86580 1.93628 1.90960 1.91399 1.90863 1.93055 1.86327 1.93973 1.93271 1.93368 1.88871 1.88701 1.88002 1.91606 1.91031 1.88113 1.93833 1.91014 1.90695 2.15244 1.94745 2.18326 1.98651 1.88155 1.89182 1.91328 1.91849 1.86817 1.98713 1.89218 1.88040 1.91876 1.91349 1.86779 1.93507 1.94137 1.94317 1.88381 1.87715 1.88056 1.94039 1.94391 1.93479 1.88094 1.88389 1.87725 2.62013 -1.52570 0.54816 -0.00007 -3.13195 3.06181 0.97165 -1.18492 -1.06298 3.13004 0.97347 1.02124 -1.06891 3.05770 -0.95893 -3.10199 1.16017 -3.12271 1.01742 -1.00361 1.07260 -1.07046 -3.09149 1.03298 3.13283 -1.06538 -3.11778 -1.01792 1.06704 -1.03643 1.06343 -3.13479 -3.06260 1.09000 -0.95941 -0.99221 -3.12280 1.11098 1.17203 -0.95856 -3.00797 0.97516 -1.12832 3.11008 3.10313 0.99965 -1.04514 -1.13980 3.03990 0.99511 0.96654 -1.14075 3.10425 3.08449 0.97720 -1.06099 -1.12551 3.05039 1.01220 -0.96343 1.14443 -3.09150 1.14113 -3.03420 -0.98694 -3.09657 -0.98871 1.05855 -2.11395 1.03756 2.03749 -1.09419 -0.03470 3.11681 1.11012 -3.04680 -1.03029 -3.05809 -0.93183 1.08469 -0.95123 1.17503 -3.09164 -1.09794 1.04348 3.05914 3.06689 -1.07487 0.94079 0.95816 3.09958 -1.16794 3.10754 1.01119 -1.08650 0.99895 -1.09740 3.08809 -1.04995 3.13690 1.03920 -1.00849 1.08952 -3.10410 -3.13528 -1.03727 1.05230 1.09919 -3.08598 -0.99641 0.00002 0.00013 0.00005 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00004 -0.00001 -0.00006 -0.00002 0.00005 0.00004 0.00002 0.00011 0.00009 0.00008 0.00004 0.00003 0.00001 0.00005 0.00003 0.00003 0.00007 0.00006 0.00006 0.00009 0.00008 0.00008 -0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00007 0.00001 -0.00039 -0.00027 -0.00044 -0.00032 -0.00042 -0.00030 -0.00018 -0.00013 -0.00015 -0.00014 -0.00008 -0.00010 -0.00013 -0.00008 -0.00010 -0.00017 -0.00015 -0.00019 -0.00022 -0.00020 -0.00024 -0.00022 -0.00020 -0.00023 0.00043 0.00045 0.00045 0.00037 0.00039 0.00039 0.00041 0.00043 0.00043 0.00031 0.00034 0.00035 0.00028 0.00031 0.00031 0.00034 0.00036 0.00037 0.00007 0.00034 0.00007 0.00003 -0.00014 0.00003 0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00009 -0.00002 0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00016 0.00005 0.00002 0.00005 0.00001 -0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00026 0.00006 0.00000 -0.00007 0.00003 -0.00002 -0.00001 0.00003 -0.00006 0.00001 -0.00014 0.00007 0.00010 -0.00003 0.00000 0.00007 0.00007 -0.00010 0.00000 0.00010 -0.00002 -0.00023 0.00006 0.00001 0.00007 -0.00012 0.00000 0.00002 0.00004 -0.00001 0.00008 0.00005 0.00007 -0.00011 -0.00008 0.00003 0.00004 -0.00005 0.00001 -0.00008 0.00001 0.00012 0.00000 0.00003 -0.00006 -0.00016 0.00003 0.00014 0.00002 -0.00005 -0.00006 0.00010 -0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00005 0.00019 -0.00005 -0.00016 -0.00001 -0.00002 0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00003 0.00002 0.00003 -0.00012 0.00001 0.00002 0.00005 0.00089 0.00070 0.00079 0.00009 0.00022 -0.00010 0.00003 -0.00004 -0.00002 0.00012 0.00004 -0.00008 0.00006 -0.00001 -0.00026 -0.00032 -0.00036 -0.00032 -0.00038 -0.00042 -0.00031 -0.00037 -0.00041 -0.00070 -0.00072 -0.00076 -0.00060 -0.00061 -0.00066 -0.00061 -0.00063 -0.00067 0.00022 0.00010 0.00015 0.00013 0.00001 0.00006 0.00019 0.00007 0.00012 0.00013 0.00016 0.00005 0.00015 0.00018 0.00007 0.00013 0.00016 0.00006 -0.00005 -0.00002 -0.00005 0.00004 0.00006 0.00004 0.00016 0.00019 0.00016 0.00002 0.00008 0.00010 -0.00003 0.00003 0.00005 0.00008 0.00014 0.00016 -0.00088 -0.00074 -0.00089 -0.00075 -0.00078 -0.00064 -0.00007 -0.00009 -0.00002 -0.00012 -0.00014 -0.00006 0.00002 0.00000 0.00007 0.00052 0.00059 0.00054 0.00051 0.00059 0.00053 0.00030 0.00038 0.00032 0.00103 0.00102 0.00104 0.00103 0.00102 0.00104 0.00099 0.00097 0.00099 0.00069 0.00073 0.00073 0.00062 0.00067 0.00067 0.00059 0.00064 0.00064 2.84485 2.63900 2.37272 2.91319 2.93664 2.91639 2.09898 2.90941 2.09561 2.92281 2.09266 2.09905 2.92492 2.08889 2.09426 2.92296 2.09684 2.09198 2.09663 2.09095 2.08549 2.08966 2.09306 2.88325 2.93881 2.94124 2.09096 2.91662 2.09363 2.09241 2.91665 2.09253 2.09367 2.08860 2.09028 2.08958 2.09061 2.08952 2.08851 2.04695 1.89951 1.95433 1.87430 1.94531 1.88847 1.89947 1.86541 1.89960 1.87577 1.97380 1.92989 1.91595 1.96462 1.90045 1.90094 1.92728 1.90803 1.85938 1.92925 1.90955 1.89670 1.93105 1.91552 1.88081 1.93579 1.90827 1.92148 1.90649 1.92450 1.86588 1.93633 1.90966 1.91389 1.90855 1.93059 1.86331 1.93968 1.93272 1.93360 1.88871 1.88712 1.88002 1.91608 1.91024 1.88098 1.93835 1.91028 1.90697 2.15239 1.94739 2.18336 1.98646 1.88158 1.89182 1.91327 1.91848 1.86821 1.98733 1.89213 1.88024 1.91874 1.91346 1.86783 1.93503 1.94133 1.94313 1.88386 1.87720 1.88059 1.94041 1.94394 1.93467 1.88095 1.88391 1.87730 2.62102 -1.52500 0.54895 0.00002 -3.13173 3.06170 0.97168 -1.18497 -1.06301 3.13016 0.97351 1.02117 -1.06885 3.05768 -0.95919 -3.10231 1.15981 -3.12303 1.01704 -1.00403 1.07228 -1.07083 -3.09190 1.03228 3.13212 -1.06614 -3.11838 -1.01854 1.06639 -1.03703 1.06280 -3.13545 -3.06238 1.09010 -0.95926 -0.99208 -3.12279 1.11104 1.17222 -0.95849 -3.00785 0.97529 -1.12816 3.11013 3.10328 0.99983 -1.04507 -1.13967 3.04006 0.99517 0.96649 -1.14077 3.10421 3.08452 0.97726 -1.06095 -1.12535 3.05058 1.01237 -0.96341 1.14451 -3.09140 1.14110 -3.03416 -0.98689 -3.09649 -0.98857 1.05870 -2.11483 1.03682 2.03660 -1.09493 -0.03548 3.11617 1.11005 -3.04690 -1.03031 -3.05820 -0.93197 1.08463 -0.95122 1.17502 -3.09157 -1.09743 1.04408 3.05968 3.06740 -1.07428 0.94132 0.95846 3.09996 -1.16762 3.10857 1.01221 -1.08546 0.99998 -1.09638 3.08913 -1.04896 3.13787 1.04020 -1.00781 1.09025 -3.10337 -3.13466 -1.03660 1.05296 1.09979 -3.08534 -0.99578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000011 0.003171 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.303364e-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 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 4 11 11 4 5 9 16 6 17 7 18 19 8 20 21 8 22 23 24 25 26 27 28 11 12 13 29 14 30 31 15 32 33 34 35 36 37 38 39 1.5054 1.3963 1.2556 1.5416 1.5541 1.5433 1.1107 1.5396 1.109 1.5467 1.1074 1.1108 1.5478 1.1054 1.1082 1.5467 1.1096 1.107 1.1095 1.1065 1.1036 1.1058 1.1076 1.5257 1.5552 1.5564 1.1065 1.5434 1.1079 1.1073 1.5434 1.1073 1.1079 1.1052 1.1061 1.1058 1.1063 1.1057 1.1052 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 4 4 4 5 5 9 1 1 1 3 3 6 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 26 26 27 11 11 11 12 12 13 1 1 2 10 10 10 14 14 30 10 10 10 15 15 32 12 12 12 34 34 35 13 13 13 37 37 38 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 5 9 16 9 16 16 3 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 12 13 29 13 29 29 2 10 10 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.2966 108.8303 111.9752 107.3932 111.4563 108.2025 108.8321 106.8784 108.8422 107.4732 113.0988 110.5707 109.7706 112.5661 108.8877 108.9121 110.4212 109.3278 106.5345 110.5319 109.4099 108.686 110.6377 109.7507 107.7587 110.9193 109.3362 110.0914 109.2318 110.2661 106.9025 110.9406 109.4118 109.6638 109.3565 110.6126 106.7577 111.1382 110.736 110.7916 108.215 108.1176 107.7172 109.782 109.4525 107.7811 111.0579 109.4427 109.2603 123.3257 111.5804 125.0913 113.8189 107.8048 108.3935 109.623 109.9216 107.038 113.8544 108.4137 107.7392 109.9366 109.6346 107.0165 110.8714 111.2321 111.3357 107.9342 107.553 107.7483 111.1761 111.378 110.8553 107.7701 107.9388 107.5582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 11 11 11 4 4 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 12 12 13 13 29 29 11 11 11 13 13 13 29 29 29 11 11 11 12 12 12 29 29 29 10 10 10 30 30 30 31 31 31 10 10 10 32 32 32 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 6 17 2 10 1 6 17 1 6 17 1 6 17 7 18 19 7 18 19 7 18 19 26 27 28 26 27 28 26 27 28 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 2 1 2 1 2 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 150.1221 -87.4164 31.4073 -0.004 -179.4477 175.4286 55.6714 -67.8911 -60.9045 179.3383 55.7758 58.5129 -61.2443 175.1932 -54.9429 -177.7309 66.4728 -178.9183 58.2937 -57.5026 61.4552 -61.3328 -177.1291 59.1852 179.4981 -61.042 -178.6357 -58.3228 61.1371 -59.3828 60.93 -179.6101 -175.4741 62.4524 -54.9703 -56.8496 -178.9231 63.6542 67.1522 -54.9213 -172.344 55.8727 -64.6478 178.1943 177.7962 57.2756 -59.8822 -65.3059 174.1735 57.0157 55.3788 -65.3599 177.8607 176.7282 55.9894 -60.79 -64.4869 174.7744 57.995 -55.2005 65.5709 -177.1299 65.382 -173.8466 -56.5474 -177.4203 -56.6489 60.6502 -121.1205 59.4476 116.7395 -62.6924 -1.9881 178.58 63.6052 -174.569 -59.0311 -175.2156 -53.3898 62.1481 -54.5017 67.3241 -177.138 -62.9075 59.7871 175.276 175.72 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 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0.51441 0.27317 0.51564 0.25294 0.51446 0.26681 0.7542 -0.1502 -1.6481 1.8187 -86.7713 -92.7820 -98.2839 0.7207 3.7169 -1.1377 5.8411 -0.1696 -5.6715 0.7207 3.7169 -1.1377 -10.6012 8.9312 -9.3684 -1.5467 0.5350 -4.0838 8.7814 -2.2713 1.3407 2.2628 -3791.0155 -1409.3357 -394.1316 -27.0978 -44.5099 -30.0961 20.3474 -38.7298 13.4517 -858.8097 -705.4391 -296.8747 5.6779 -25.2116 -9.3654 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,9,12,13,7,8,5,6,3,10,4,11,2,1/E:(1,2)(4,5)/CRV:13.3,14.1/rA:39OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;;s1s2s10;s10;s10;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335051 0.000000 2.447502 4.184643 0.000000 1.505394 2.791450 1.541580 0.000000 3.822924 5.167583 1.554078 2.517569 0.000000 2.476598 3.373026 2.570797 1.539575 2.971066 0.000000 4.317691 5.522376 2.579174 2.961723 1.546670 2.549423 0.000000 3.853091 4.548530 3.014153 2.537267 2.548125 1.547849 1.546740 0.000000 2.941479 4.505041 1.543270 2.557084 2.559578 3.939794 3.944699 4.436337 0.000000 2.417588 2.471194 4.799092 3.822242 6.210720 4.529912 6.693600 6.011574 4.854979 0.000000 1.396318 1.255551 3.689912 2.478682 4.948242 3.238054 5.390003 4.631636 3.964505 1.525734 0.000000 3.517741 3.059912 5.963072 4.793254 7.276585 5.075418 7.491022 6.579187 6.259920 1.555236 2.520473 0.000000 3.477918 3.078268 5.580677 4.751599 6.984047 5.726874 7.704327 7.102811 5.226784 1.556407 2.516329 2.565277 0.000000 3.661595 3.657934 5.936627 4.764896 7.138562 4.609192 7.060490 6.095251 6.570619 2.596057 3.084627 1.543381 3.960529 0.000000 3.580486 3.680798 5.126020 4.674085 6.515642 5.950607 7.504846 7.179542 4.375605 2.597618 3.072733 3.961006 1.543446 5.186804 0.000000 2.634932 4.741596 1.110709 2.152631 2.174221 2.797004 2.817067 3.374259 2.173012 4.900215 4.019949 5.987335 5.841239 5.775014 5.462283 0.000000 2.120968 2.413445 2.192622 1.108955 2.830304 2.180617 3.404658 2.838147 2.783599 4.037083 2.561669 5.019413 4.700531 5.220784 4.573368 3.084941 0.000000 4.618328 6.149817 2.180757 3.477151 1.107397 3.977089 2.194027 3.512531 2.777560 6.978431 5.825766 8.123984 7.689181 7.991086 7.063523 2.501168 3.834599 0.000000 4.176710 5.066913 2.183556 2.797343 1.110756 3.386434 2.182468 2.829251 2.772890 6.442249 5.081686 7.532180 7.046972 7.548655 6.525875 3.089413 2.655781 1.777704 0.000000 2.733103 2.877312 3.516048 2.173324 3.969581 1.105402 3.513146 2.196328 4.727101 4.283780 3.006801 4.550880 5.504277 4.056324 5.980411 3.797117 2.476521 5.019412 4.203242 0.000000 2.661418 4.025336 2.835245 2.166032 3.377443 1.108217 2.828981 2.187079 4.255170 4.619144 3.594840 5.075181 5.967241 4.365138 6.239369 2.606337 3.084550 4.204686 4.063169 1.788112 0.000000 4.495022 6.016041 2.858554 3.379712 2.181717 2.829130 1.109599 2.180425 4.276853 6.838002 5.688413 7.580874 7.965447 6.992689 7.805497 2.645008 4.086845 2.508100 3.095887 3.843244 2.657092 0.000000 5.377030 6.405757 3.534151 3.963783 2.189543 3.512138 1.107043 2.191842 4.744303 7.742649 6.391551 8.524278 8.707903 8.085363 8.465750 3.827509 4.228609 2.535101 2.501631 4.359804 3.842711 1.780741 0.000000 4.209143 4.408664 3.427185 2.819647 2.831389 2.183645 2.181956 1.109483 4.627882 6.245796 4.764169 6.833578 7.173910 6.527671 7.220453 4.062854 2.669271 3.841843 2.660134 2.504535 3.099316 3.093914 2.501887 0.000000 4.652665 5.240230 4.017122 3.495600 3.513006 2.184670 2.195846 1.106486 5.490691 6.663989 5.353674 7.022786 7.865077 6.331298 8.083427 4.195191 3.841128 4.361744 3.843062 2.537499 2.507420 2.504416 2.545176 1.778532 0.000000 2.594963 4.252778 2.197278 2.817190 3.525207 4.259349 4.767614 5.071124 1.103611 4.097022 3.501745 5.576932 4.369817 6.019117 3.455582 2.520213 3.120521 3.787408 3.795949 4.916083 4.456423 4.980592 5.667413 5.320815 6.084771 0.000000 3.933065 5.609444 2.193833 3.518284 2.803002 4.757066 4.253416 5.062778 1.105792 5.813575 5.025427 7.236148 6.142233 7.499265 5.159874 2.525370 3.806972 2.563476 3.107690 5.647612 4.953065 4.468530 4.923433 5.313241 6.079478 1.789878 0.000000 3.367827 4.360211 2.195898 2.828279 2.827158 4.258266 4.258975 4.613404 1.107596 5.113260 4.099739 6.519587 5.273426 6.982680 4.357753 3.101808 2.600151 3.152481 2.583006 4.913511 4.813477 4.829500 4.925987 4.535623 5.715248 1.790239 1.787454 0.000000 2.390124 3.318756 4.591393 3.895493 6.091591 4.622891 6.604422 6.120384 4.626950 1.106477 2.140850 2.188300 2.186966 2.803149 2.804985 4.467340 4.359279 6.736344 6.486667 4.589603 4.487395 6.591591 7.692608 6.518303 6.770864 3.771695 5.459533 5.104561 0.000000 4.396167 4.057447 6.824386 5.766150 8.208798 6.115992 8.484869 7.637757 6.987713 2.167930 3.463964 1.107896 2.722739 2.181269 4.158041 6.777333 6.014845 8.998183 8.492176 5.637212 6.035796 8.519176 9.538241 7.920141 8.081596 6.189454 7.908578 7.281162 2.543769 0.000000 3.972947 2.791400 6.368580 5.052244 7.569233 5.286255 7.752233 6.695596 6.669299 2.175216 2.733856 1.107268 2.803262 2.184640 4.261724 6.555088 5.059691 8.494156 7.682530 4.591604 5.478266 7.973828 8.724159 6.787239 7.119892 6.075680 7.709480 6.761054 3.090089 1.781112 0.000000 3.943271 2.817627 6.016916 5.019667 7.294489 5.924989 7.967508 7.221326 5.711072 2.176544 2.735161 2.799163 1.107320 4.261126 2.184929 6.427511 4.749241 8.084341 7.212582 5.549632 6.324479 8.349745 8.912759 7.139679 7.963929 4.989049 6.693167 5.568270 3.089661 3.060259 2.580905 0.000000 4.363640 4.072853 6.509311 5.731598 7.962994 6.633807 8.660052 8.065642 6.132792 2.168099 3.461084 2.726089 1.107914 4.156791 2.181489 6.651626 5.766624 8.627294 8.088575 6.387244 6.757668 8.839723 9.690615 8.198013 8.780180 5.192508 6.979033 6.257078 2.538349 2.414953 3.073137 1.780921 0.000000 4.739387 4.476699 6.982316 5.764197 8.121429 5.450057 7.926726 6.865798 7.662747 3.550795 4.084801 2.195237 4.755631 1.105248 6.100090 6.810746 6.174620 8.997744 8.518851 4.778743 5.191023 7.840949 8.914815 7.278069 6.971136 7.122324 8.596686 8.050427 3.814155 2.514261 2.537098 4.932676 4.804274 0.000000 3.694354 4.314215 5.819183 4.874553 7.084187 4.753000 7.025900 6.252212 6.447972 2.853994 3.473922 2.200468 4.266317 1.106134 5.316102 5.462211 5.520402 7.828469 7.634206 4.427921 4.279869 6.801706 8.086246 6.836389 6.491601 5.843676 7.271122 7.018765 2.611012 2.556359 3.111526 4.808586 4.369114 1.788299 0.000000 3.233733 3.181760 5.332536 4.057389 6.384322 3.671288 6.169167 5.100410 6.155345 2.888744 2.788096 2.201488 4.339245 1.105755 5.429146 5.240620 4.506578 7.297168 6.771342 3.024008 3.499455 6.153811 7.153230 5.522064 5.281704 5.775731 7.108863 6.528132 3.182367 3.109407 2.540418 4.532118 4.778014 1.783657 1.786596 0.000000 3.605490 4.328402 4.975012 4.776220 6.442593 6.060062 7.464681 7.309078 4.164668 2.853507 3.457584 4.267981 2.199946 5.314474 1.106301 5.119175 4.900510 6.863765 6.609172 6.238716 6.179948 7.629244 8.458523 7.494847 8.208517 3.110554 4.797167 4.388676 2.610686 4.376077 4.810164 3.111414 2.556537 6.273661 5.211036 5.616707 0.000000 3.142966 3.207847 4.368369 3.950098 5.647746 5.329400 6.703195 6.417481 3.565343 2.892217 2.776346 4.338731 2.202059 5.431307 1.105728 4.884389 3.697380 6.218585 5.548352 5.427335 5.760743 7.113266 7.606628 6.366295 7.381060 2.811456 4.416823 3.375138 3.189289 4.778029 4.527322 2.540653 3.109884 6.402618 5.624149 5.449357 1.786958 0.000000 4.657299 4.505934 6.064962 5.666826 7.390886 6.977891 8.458261 8.151771 5.157335 3.552061 4.075127 4.755726 2.195052 6.099485 1.105196 6.457328 5.448978 7.894291 7.305791 6.979519 7.318346 8.809512 9.378741 8.110744 9.079836 4.271358 5.856960 5.002501 3.813866 4.802779 4.935506 2.538007 2.513326 6.937975 6.272600 6.401879 1.788445 1.783652 0.000000 0.9191972 0.3364217 0.2729073 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8871 LenP2D= 28836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.59D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.932084923088 -659.001323170081 -0.069238246993 -659.257381987414 -0.256058817333 -658.275551635487 0.981830351926 -659.250496283944 -0.974944648457 -659.364579184330 -0.114082900386 -659.365620549293 -0.001041364962 -659.365811650816 -0.000191101524 -659.365829800182 -0.000018149366 -659.365875759625 -0.000045959443 -659.365876009103 -0.000000249478 -659.365875999772 0.000000009331 -659.365876136417 -0.000000136645 -659.365876161259 -0.000000024842 -659.365876161792 -0.000000000533 -659.365876161840 -0.000000000049 -659.365876161864 -0.000000000024 -659.365876162 17 6.564984684941e+02 -3.729492246780e+03 1.316470470195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96743927e-01 -5.90781245e-02 -6.48397085e-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 8 8 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 1 1 1 1 0.002695733 -0.005687170 -0.016212701 -0.007663226 0.012273281 0.068283360 0.003620404 -0.000412961 0.003745568 0.002395706 0.000397833 -0.009266259 0.003761565 -0.001947110 -0.004201645 -0.001746130 0.006085607 0.005189994 0.008793989 0.001547042 0.000440111 0.004111034 0.007686886 0.002127670 -0.006251666 -0.001773055 -0.004211640 -0.007766529 -0.000736390 -0.001497561 -0.002172830 -0.010378930 -0.059452708 -0.007013468 0.002120008 0.002406558 -0.007055819 0.000124847 0.002757336 0.000767595 0.006768823 -0.000938274 -0.000163932 -0.006557168 0.002342282 0.000721615 0.000940659 0.006119949 0.003420644 0.000781799 -0.001772822 0.000076749 -0.001271037 -0.001052336 -0.001137868 0.000222181 0.002452559 -0.000058814 -0.000935341 0.000892172 0.001321335 -0.003310979 -0.001257883 -0.001567414 0.000158042 -0.001409918 0.001181517 0.000371415 0.000519132 0.000123608 -0.001653475 0.000828417 -0.000060608 0.000869734 -0.000030756 -0.003898696 -0.001190075 -0.001416381 0.004227297 -0.004122035 -0.004079530 0.002120461 -0.000452708 0.007650803 -0.001146223 0.002156557 0.009824164 0.000506134 -0.001203899 -0.000865731 0.001203509 -0.001664601 -0.000721618 0.001397046 0.000970724 -0.001426669 0.000704287 0.000764552 -0.001294498 -0.002924542 0.005499368 0.000069774 0.000670273 -0.002472359 -0.005851546 0.004610244 0.000789513 0.002720620 0.001158462 -0.000253289 -0.006519576 0.004435290 0.000102632 0.003111614 -0.003396733 -0.004608921 0.001997968 0.068283360 0.009291048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.375255669934 -659.375266872258 -0.000011202324 -659.375266900322 -0.000000028063 -659.375266925061 -0.000000024739 -659.375266932001 -0.000000006940 -659.375266935998 -0.000000003998 -659.375266936027 -0.000000000029 -659.375266936011 0.000000000016 -659.375266936 8 6.558920242994e+02 -3.700405259700e+03 1.302334410226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793894 -18.748882 -10.014506 -9.948226 -9.908807 -9.902333 -9.894717 -9.893946 -9.893383 -9.892502 -9.891678 -9.891504 -9.880666 -9.880236 -9.878499 -0.993851 -0.917472 -0.759696 -0.736598 -0.691393 -0.676566 -0.672958 -0.624004 -0.606724 -0.571236 -0.536818 -0.535885 -0.522895 -0.498697 -0.481406 -0.449143 -0.418876 -0.415157 -0.399989 -0.394488 -0.388948 -0.381858 -0.375086 -0.369436 -0.357770 -0.352285 -0.348286 -0.341481 -0.336058 -0.326337 -0.318427 -0.310280 -0.308348 -0.299693 -0.290729 -0.289724 -0.285565 -0.283045 -0.278242 -0.273342 -0.268725 -0.265290 -0.239918 -0.215982 -0.036827 0.055834 0.079278 0.084519 0.092770 0.102960 0.106947 0.109368 0.113032 0.122212 0.126088 0.132075 0.136233 0.139217 0.148815 0.152142 0.153467 0.154859 0.163042 0.167314 0.174699 0.181427 0.182427 0.184695 0.189193 0.191072 0.194313 0.197741 0.203952 0.207600 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29.115188 29.116917 15.956359 15.959033 15.956942 15.958187 15.958316 15.958313 15.958372 15.957914 15.956691 15.958255 15.957322 15.957377 15.956617 2.477433 2.799117 1.373599 1.385955 1.386548 1.351228 1.511272 1.494582 1.427652 1.508656 1.367579 1.392347 1.421014 1.080694 1.681239 1.172703 1.175488 1.161815 0.971212 1.248988 1.759875 0.940555 1.164157 1.220378 1.224100 1.254507 1.268625 1.128138 1.248508 1.299137 1.364673 1.304766 1.174753 1.237170 1.108485 1.163820 1.401770 1.214541 1.338903 1.434243 1.672052 1.441835 2.139150 2.370948 2.305539 1.902213 1.169812 1.137014 1.019954 1.024717 1.219809 1.157053 1.086160 1.145849 1.177107 1.067211 1.032724 1.228314 1.385612 1.062468 1.213473 1.188388 1.133045 1.374055 1.086624 1.341697 1.165426 1.296337 1.038384 1.078370 1.265514 1.384533 1.639539 1.291586 1.272288 1.422834 1.150953 1.292765 1.311462 1.512125 1.308639 1.327590 1.311160 1.259993 1.397154 1.464872 1.405584 1.538307 1.471829 1.599422 1.774241 1.764458 1.658273 1.774904 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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 H H H H -0.276825 -0.212724 -0.055646 -0.014851 -0.429808 -0.453570 -0.404099 -0.408024 -0.778129 -0.099003 0.191839 -0.413434 -0.414054 -0.712735 -0.712652 0.218289 0.250345 0.202299 0.193859 0.224591 0.211862 0.193090 0.203082 0.201611 0.205901 0.248064 0.218880 0.211563 0.223281 0.204554 0.223812 0.223930 0.205286 0.218701 0.214891 0.233257 0.212420 0.231418 0.218731 0.00000 -9.90233 -9.89472 -9.89395 -9.89338 -9.89250 -9.89168 -9.89150 -9.88067 -9.88024 -9.87850 -0.99385 -0.91747 -0.75970 -0.73660 -0.69139 -0.67657 -0.67296 -0.62400 -0.60672 -0.57124 -0.53682 -0.53589 -0.52289 -0.49870 -0.48141 -0.44914 -0.41888 -0.41516 -0.39999 -0.39449 -0.38895 -0.38186 -0.37509 -0.36944 -0.35777 -0.35229 -0.34829 -0.34148 -0.33606 -0.32634 -0.31843 -0.31028 -0.30835 -0.29969 -0.29073 -0.28972 -0.28557 -0.28305 -0.27824 -0.27334 -0.26872 -0.26529 -0.23992 -0.21598 -0.03683 0.05583 0.07928 0.08452 0.09277 0.10296 0.10695 0.10937 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79389 -18.74888 -10.01451 -9.94823 -9.90881 -9.90233 -9.89472 -9.89395 -9.89338 -9.89250 -9.89168 -9.89150 -9.88067 -9.88024 -9.87850 -0.99385 -0.91747 -0.75970 -0.73660 -0.69139 -0.67657 -0.67296 -0.62400 -0.60672 -0.57124 -0.53682 -0.53589 -0.52289 -0.49870 -0.48141 -0.44914 -0.41888 -0.41516 -0.39999 -0.39449 -0.38895 -0.38186 -0.37509 -0.36944 -0.35777 -0.35229 -0.34829 -0.34148 -0.33606 -0.32634 -0.31843 -0.31028 -0.30835 -0.29969 -0.29073 -0.28972 -0.28557 -0.28305 -0.27824 -0.27334 -0.26872 -0.26529 -0.23992 -0.21598 -0.03683 0.05583 0.07928 0.08452 0.09277 0.10296 0.10695 0.10937 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13243 0.85922 0.94977 0.91875 0.98116 1.23840 1.18958 0.17043 0.46656 0.38273 1.13252 0.85916 0.97442 0.85391 1.30509 1.02519 1.04926 0.45079 0.37696 0.22344 1.17432 0.81410 0.72399 0.55681 0.85750 0.86268 0.89882 0.02690 0.00905 0.13882 1.17449 0.81396 0.74496 0.56382 0.70092 0.91542 0.91385 -0.02256 0.04962 0.12593 1.17431 0.81421 0.72261 0.63323 0.86562 0.87879 0.90853 0.12451 0.10787 0.19260 1.17428 0.81418 0.72404 0.63195 0.88255 0.86587 0.92034 0.10968 0.12560 0.19785 1.17430 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0.51079 0.27391 0.51052 0.27863 0.51159 0.26124 0.51038 0.28112 0.51185 0.25761 0.51075 0.27390 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 O O 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 H H H H -0.289016 -0.250742 -0.062994 0.019585 -0.422277 -0.446337 -0.397186 -0.400337 -0.752100 -0.140844 0.223660 -0.391306 -0.392007 -0.698860 -0.701137 0.210431 0.228226 0.201404 0.192111 0.228266 0.203720 0.191858 0.201159 0.200042 0.206251 0.243978 0.212417 0.204204 0.222598 0.200510 0.222015 0.222312 0.202682 0.215301 0.210852 0.227175 0.208498 0.230537 0.215353 0.00000 3.35510389e-01 -1.26408171e-01 -6.27596252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8528 -0.3213 -1.5952 1.8371 -85.4296 -92.9371 -98.3187 1.0359 3.4902 -1.6184 6.7989 -0.7087 -6.0902 1.0359 3.4902 -1.6184 -10.2852 7.4792 -2.0036 -1.4700 0.0921 -2.8149 7.4819 -3.5783 2.7285 3.1681 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AuxInfo=1/0/N:14,15,9,12,13,7,8,5,6,3,10,4,11,2,1/E:(1,2)(4,5)/CRV:13.3,14.1/rA:39OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;;s1s2s10;s10;s10;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000228650 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,9,12,13,7,8,5,6,3,10,4,11,2,1/E:(1,2)(4,5)/CRV:13.3,14.1/rA:39OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;;s1s2s10;s10;s10;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31474.inp" -scrdir="/scratch/" chk=000228650-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 000228650 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000096 0.000028 0.054882 0.020622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.553643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.8035536619 198 456 198 59 59 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 39 39 39 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,9,12,13,7,8,5,6,3,10,4,11,2,1/E:(1,2)(4,5)/CRV:13.3,14.1/rA:39OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;;s1s2s10;s10;s10;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335051 0.000000 2.447502 4.184643 0.000000 1.505393 2.791450 1.541580 0.000000 3.822924 5.167584 1.554077 2.517570 0.000000 2.476598 3.373026 2.570796 1.539574 2.971067 0.000000 4.317690 5.522375 2.579174 2.961723 1.546670 2.549422 0.000000 3.853091 4.548530 3.014152 2.537267 2.548125 1.547849 1.546739 0.000000 2.941480 4.505041 1.543270 2.557085 2.559577 3.939795 3.944699 4.436337 0.000000 2.417587 2.471194 4.799092 3.822241 6.210720 4.529912 6.693599 6.011574 4.854979 0.000000 1.396318 1.255551 3.689912 2.478682 4.948242 3.238055 5.390002 4.631636 3.964505 1.525734 0.000000 3.517742 3.059912 5.963073 4.793254 7.276585 5.075419 7.491022 6.579188 6.259921 1.555237 2.520474 0.000000 3.477918 3.078269 5.580678 4.751599 6.984048 5.726874 7.704327 7.102811 5.226784 1.556407 2.516329 2.565278 0.000000 3.661594 3.657933 5.936627 4.764895 7.138562 4.609192 7.060489 6.095251 6.570619 2.596056 3.084627 1.543380 3.960529 0.000000 3.580486 3.680799 5.126020 4.674085 6.515642 5.950607 7.504846 7.179542 4.375605 2.597618 3.072732 3.961006 1.543446 5.186804 0.000000 2.634931 4.741595 1.110709 2.152630 2.174221 2.797004 2.817067 3.374259 2.173012 4.900214 4.019948 5.987334 5.841238 5.775013 5.462282 0.000000 2.120967 2.413444 2.192622 1.108956 2.830305 2.180616 3.404658 2.838147 2.783599 4.037082 2.561668 5.019413 4.700531 5.220783 4.573368 3.084941 0.000000 4.618329 6.149817 2.180757 3.477151 1.107397 3.977089 2.194028 3.512531 2.777560 6.978431 5.825767 8.123985 7.689182 7.991086 7.063523 2.501168 3.834600 0.000000 4.176710 5.066913 2.183555 2.797344 1.110755 3.386434 2.182468 2.829251 2.772889 6.442249 5.081686 7.532181 7.046972 7.548655 6.525875 3.089413 2.655781 1.777704 0.000000 2.733104 2.877312 3.516048 2.173324 3.969582 1.105402 3.513146 2.196328 4.727101 4.283780 3.006802 4.550880 5.504278 4.056325 5.980411 3.797117 2.476521 5.019413 4.203242 0.000000 2.661418 4.025336 2.835245 2.166032 3.377443 1.108217 2.828980 2.187080 4.255170 4.619144 3.594840 5.075181 5.967241 4.365138 6.239369 2.606337 3.084550 4.204686 4.063169 1.788112 0.000000 4.495022 6.016042 2.858553 3.379712 2.181717 2.829130 1.109599 2.180426 4.276853 6.838002 5.688413 7.580875 7.965447 6.992689 7.805497 2.645008 4.086845 2.508100 3.095887 3.843244 2.657093 0.000000 5.377029 6.405757 3.534150 3.963784 2.189543 3.512137 1.107043 2.191841 4.744303 7.742649 6.391551 8.524278 8.707903 8.085363 8.465750 3.827509 4.228610 2.535101 2.501632 4.359804 3.842711 1.780740 0.000000 4.209143 4.408664 3.427184 2.819647 2.831389 2.183644 2.181956 1.109482 4.627882 6.245795 4.764168 6.833578 7.173910 6.527670 7.220453 4.062853 2.669271 3.841843 2.660135 2.504534 3.099316 3.093914 2.501887 0.000000 4.652665 5.240230 4.017121 3.495599 3.513006 2.184669 2.195845 1.106486 5.490691 6.663988 5.353674 7.022786 7.865077 6.331297 8.083427 4.195191 3.841127 4.361743 3.843062 2.537498 2.507419 2.504416 2.545176 1.778531 0.000000 2.594963 4.252778 2.197278 2.817190 3.525207 4.259348 4.767614 5.071124 1.103611 4.097021 3.501744 5.576933 4.369817 6.019117 3.455582 2.520213 3.120521 3.787408 3.795948 4.916083 4.456423 4.980591 5.667413 5.320815 6.084770 0.000000 3.933065 5.609444 2.193833 3.518285 2.803002 4.757066 4.253416 5.062778 1.105792 5.813575 5.025427 7.236148 6.142233 7.499264 5.159873 2.525370 3.806973 2.563477 3.107690 5.647613 4.953065 4.468530 4.923434 5.313242 6.079477 1.789878 0.000000 3.367828 4.360211 2.195898 2.828280 2.827158 4.258266 4.258975 4.613404 1.107597 5.113260 4.099740 6.519588 5.273427 6.982680 4.357754 3.101808 2.600151 3.152482 2.583006 4.913512 4.813478 4.829500 4.925987 4.535623 5.715247 1.790239 1.787454 0.000000 2.390125 3.318756 4.591394 3.895492 6.091591 4.622891 6.604422 6.120384 4.626951 1.106478 2.140850 2.188301 2.186966 2.803149 2.804985 4.467340 4.359279 6.736344 6.486666 4.589603 4.487395 6.591591 7.692607 6.518302 6.770864 3.771695 5.459533 5.104561 0.000000 4.396168 4.057447 6.824387 5.766150 8.208799 6.115993 8.484869 7.637758 6.987713 2.167930 3.463964 1.107896 2.722739 2.181269 4.158041 6.777333 6.014844 8.998183 8.492176 5.637213 6.035796 8.519176 9.538241 7.920140 8.081596 6.189454 7.908578 7.281163 2.543770 0.000000 3.972946 2.791399 6.368580 5.052244 7.569233 5.286254 7.752233 6.695596 6.669299 2.175216 2.733855 1.107268 2.803262 2.184640 4.261723 6.555087 5.059690 8.494156 7.682530 4.591605 5.478266 7.973828 8.724159 6.787238 7.119891 6.075679 7.709479 6.761054 3.090089 1.781112 0.000000 3.943271 2.817628 6.016917 5.019667 7.294489 5.924989 7.967509 7.221326 5.711073 2.176545 2.735162 2.799164 1.107320 4.261126 2.184929 6.427511 4.749241 8.084342 7.212582 5.549633 6.324480 8.349746 8.912760 7.139679 7.963929 4.989049 6.693168 5.568270 3.089662 3.060259 2.580905 0.000000 4.363641 4.072854 6.509311 5.731599 7.962995 6.633808 8.660053 8.065642 6.132793 2.168100 3.461084 2.726089 1.107915 4.156791 2.181489 6.651626 5.766624 8.627295 8.088575 6.387245 6.757669 8.839723 9.690616 8.198014 8.780180 5.192508 6.979032 6.257079 2.538350 2.414953 3.073137 1.780922 0.000000 4.739387 4.476699 6.982317 5.764197 8.121430 5.450057 7.926726 6.865799 7.662748 3.550795 4.084801 2.195237 4.755631 1.105249 6.100090 6.810746 6.174620 8.997745 8.518852 4.778744 5.191023 7.840950 8.914816 7.278069 6.971137 7.122325 8.596686 8.050428 3.814155 2.514262 2.537098 4.932676 4.804274 0.000000 3.694354 4.314215 5.819183 4.874552 7.084187 4.753000 7.025900 6.252212 6.447972 2.853994 3.473922 2.200467 4.266317 1.106133 5.316101 5.462211 5.520401 7.828469 7.634206 4.427922 4.279869 6.801707 8.086246 6.836389 6.491601 5.843676 7.271122 7.018766 2.611012 2.556359 3.111526 4.808586 4.369114 1.788299 0.000000 3.233733 3.181759 5.332536 4.057388 6.384323 3.671289 6.169167 5.100410 6.155345 2.888743 2.788095 2.201487 4.339245 1.105755 5.429146 5.240620 4.506577 7.297169 6.771342 3.024009 3.499456 6.153812 7.153230 5.522064 5.281704 5.775731 7.108863 6.528132 3.182367 3.109407 2.540417 4.532118 4.778014 1.783657 1.786596 0.000000 3.605490 4.328403 4.975013 4.776219 6.442592 6.060062 7.464681 7.309078 4.164668 2.853507 3.457583 4.267981 2.199946 5.314474 1.106301 5.119174 4.900509 6.863765 6.609171 6.238717 6.179947 7.629244 8.458523 7.494847 8.208516 3.110553 4.797166 4.388676 2.610685 4.376077 4.810164 3.111414 2.556537 6.273661 5.211035 5.616707 0.000000 3.142965 3.207847 4.368369 3.950098 5.647746 5.329400 6.703194 6.417481 3.565343 2.892217 2.776346 4.338732 2.202059 5.431307 1.105729 4.884388 3.697379 6.218585 5.548352 5.427335 5.760743 7.113266 7.606628 6.366295 7.381059 2.811456 4.416823 3.375138 3.189289 4.778028 4.527322 2.540654 3.109885 6.402618 5.624149 5.449357 1.786958 0.000000 4.657299 4.505935 6.064963 5.666826 7.390886 6.977891 8.458261 8.151771 5.157336 3.552062 4.075127 4.755727 2.195052 6.099485 1.105196 6.457328 5.448978 7.894292 7.305791 6.979520 7.318347 8.809512 9.378742 8.110744 9.079836 4.271358 5.856960 5.002501 3.813866 4.802779 4.935506 2.538007 2.513326 6.937975 6.272600 6.401878 1.788445 1.783652 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,9,12,13,7,8,5,6,3,10,4,11,2,1/E:(1,2)(4,5)/CRV:13.3,14.1/rA:39OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;;s1s2s10;s10;s10;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9191972 0.3364217 0.2729073 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= 9591 NPrTT= 47358 LenC2= 8871 LenP2D= 28836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.59D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.953248503303 -659.098698796317 -0.145450293014 -659.194334520692 -0.095635724374 -658.359417549081 0.834916971610 -659.293130576237 -0.933713027156 -659.362039010731 -0.068908434493 -659.374655404794 -0.012616394064 -659.375079674544 -0.000424269750 -659.375122619845 -0.000042945300 -659.375271211984 -0.000148592139 -659.375271092692 0.000000119293 -659.375271523170 -0.000000430478 -659.375271680652 -0.000000157482 -659.375271726018 -0.000000045366 -659.375271727772 -0.000000001754 -659.375271727861 -0.000000000090 -659.375271727858 0.000000000003 -659.375271728 17 6.558919784323e+02 -3.700405139986e+03 1.302334336164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026015. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.38D+02 4.12D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 3.73D+01 1.43D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 8.87D-02 2.14D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 1.72D-05 2.75D-04. 48 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 9.07D-10 2.71D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 2.82D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.842 1.330 143.373 1.310 -1.366 119.732 235.394 -0.983 206.026 5.489 -8.333 237.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2434.900S Sat Jan 6 13:57:17 2018 -18.79390 -18.74889 -10.01451 -9.94823 -9.90881 -9.90233 -9.89472 -9.89395 -9.89338 -9.89250 -9.89168 -9.89150 -9.88067 -9.88024 -9.87850 -0.99385 -0.91747 -0.75970 -0.73660 -0.69139 -0.67657 -0.67296 -0.62400 -0.60672 -0.57124 -0.53682 -0.53589 -0.52289 -0.49870 -0.48141 -0.44914 -0.41888 -0.41516 -0.39999 -0.39449 -0.38895 -0.38186 -0.37509 -0.36944 -0.35777 -0.35229 -0.34829 -0.34148 -0.33606 -0.32634 -0.31843 -0.31028 -0.30835 -0.29969 -0.29073 -0.28972 -0.28557 -0.28304 -0.27824 -0.27334 -0.26873 -0.26529 -0.23992 -0.21599 -0.03683 0.05583 0.07928 0.08452 0.09277 0.10296 0.10695 0.10937 0.11303 0.12221 0.12609 0.13207 0.13623 0.13922 0.14881 0.15214 0.15347 0.15486 0.16304 0.16731 0.17470 0.18142 0.18243 0.18469 0.18919 0.19107 0.19431 0.19774 0.20395 0.20760 0.21140 0.21276 0.21789 0.21954 0.22315 0.23769 0.24383 0.24557 0.26439 0.26604 0.26851 0.28001 0.28593 0.28919 0.29468 0.30524 0.30696 0.33449 0.33726 0.34905 0.35226 0.35446 0.36449 0.37082 0.37649 0.38628 0.40502 0.41213 0.42142 0.42881 0.43073 0.43664 0.45172 0.46602 0.47350 0.48591 0.49065 0.49928 0.50423 0.51653 0.52414 0.53497 0.53748 0.55899 0.61253 0.64736 0.65899 0.68592 0.71547 0.72942 0.75742 0.78037 0.83027 0.85072 0.85695 0.86708 0.89095 0.90562 0.92400 0.94526 0.96783 0.97665 0.99524 1.00257 1.01811 1.03800 1.04772 1.05624 1.07067 1.07592 1.07777 1.10448 1.11235 1.11994 1.12894 1.13410 1.15125 1.16177 1.16812 1.17135 1.18680 1.19554 1.21964 1.23898 1.25333 1.28386 1.29986 1.36644 1.38804 1.42367 1.44805 1.46527 1.74721 1.80861 22.41486 22.46261 22.55423 22.57943 22.59128 22.59980 22.64716 22.65193 22.66039 22.67032 22.67661 22.67916 22.70076 41.55216 41.57504 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 O O 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 H H H H -0.288992 -0.250735 -0.063018 0.019578 -0.422311 -0.446330 -0.397170 -0.400343 -0.752081 -0.140927 0.223664 -0.391290 -0.391946 -0.698855 -0.701156 0.210445 0.228234 0.201408 0.192122 0.228266 0.203721 0.191856 0.201159 0.200045 0.206252 0.243974 0.212414 0.204199 0.222607 0.200509 0.222010 0.222300 0.202675 0.215302 0.210847 0.227174 0.208502 0.230538 0.215355 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 O O C C C C C C C C C C C C C -0.288992 -0.250735 0.147426 0.247812 -0.028781 -0.014343 -0.004155 0.005954 -0.091495 0.081680 0.223664 0.031228 0.033029 -0.045532 -0.046761 0.00000 -3.17495593e-01 1.10536484e-01 -6.39826635e-01 1.70842193e+02 1.32969023e+00 1.43373372e+02 1.31009935e+00 -1.36572908e+00 1.19731738e+02 -13.2476 0.0006 0.0009 0.0009 3.3033 12.1008 23.9733 34.2370 54.3776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7010 34.1342 54.3037 70.9059 85.2686 96.2419 128.8082 143.7968 168.9678 181.7298 201.1589 216.8591 237.2109 255.3250 280.8701 311.8794 317.0560 358.8177 374.6299 392.9881 409.9282 427.7065 451.8147 517.3981 559.9720 630.0890 702.9563 762.9447 777.2310 793.0853 822.7903 830.5732 852.3079 867.4868 885.0093 904.3178 922.7240 925.8847 967.7577 977.3777 991.1354 1018.5409 1048.5772 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