Gaussian 09 GINC-KIMIK2024 CBGUSER 000233467 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,16.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26540.inp" -scrdir="/scratch/" chk=000233467.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233467 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 11 29 11 5 7 8 17 6 7 9 18 6 10 19 11 20 21 22 9 23 24 25 26 12 13 14 27 15 28 16 30 16 31 32 1.3825 0.9928 1.2074 1.5648 1.5559 1.5544 1.096 1.5641 1.5528 1.5529 1.0959 1.5714 1.5058 1.1216 1.5033 1.1168 1.0962 1.0993 1.5526 1.0998 1.1006 1.0993 1.1006 1.4036 1.4052 1.3979 1.0884 1.3965 1.0924 1.3975 1.0888 1.3986 1.089 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 21 3 3 3 9 9 23 4 4 4 8 8 25 5 5 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 7 8 17 8 17 17 7 9 18 9 18 18 6 10 19 10 19 19 5 11 20 11 20 20 4 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 13 13 2 6 6 14 27 27 15 28 28 16 30 30 16 31 31 15 32 32 112.985 100.6612 109.8858 113.3752 101.8753 115.6978 114.021 102.0804 106.7428 114.0036 101.7459 116.1093 114.6337 101.8327 116.8731 107.6168 114.2475 109.5506 106.4662 103.8188 111.7695 110.208 110.53 110.8965 109.5235 93.9094 113.7884 114.3892 113.7714 113.5019 107.3039 103.7363 110.9692 112.1008 111.552 111.6539 106.9207 103.0179 112.5528 110.9164 112.1527 111.6136 106.6937 120.8297 120.0286 119.0454 119.1099 109.2272 131.6597 120.3735 120.3342 119.292 120.3898 120.2434 119.3658 120.3064 119.7386 119.9548 120.2923 119.7529 119.9545 119.5795 120.2278 120.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 7 7 7 17 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 3 3 3 10 10 10 19 19 19 3 3 6 6 19 19 4 4 5 5 20 20 3 3 3 23 23 23 24 24 24 5 5 13 13 5 5 12 12 10 10 27 27 10 10 28 28 12 12 30 30 13 13 31 31 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 6 6 10 19 6 10 19 6 10 19 4 21 22 4 21 22 4 21 22 9 23 24 9 23 24 9 23 24 5 11 20 5 11 20 5 11 20 3 21 22 3 21 22 3 21 22 8 25 26 8 25 26 8 25 26 4 11 20 4 11 20 4 11 20 12 13 12 13 12 13 1 2 1 2 1 2 4 25 26 4 25 26 4 25 26 14 27 14 27 15 28 15 28 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 0.0247 -179.3959 -40.8204 -166.0292 74.3465 66.0835 -59.1252 -178.7496 -165.0188 69.7724 -49.8519 58.5977 176.7402 -59.4273 -54.5609 63.5816 -172.5859 -178.8123 -60.6698 63.1626 -72.382 167.7063 48.232 33.705 -86.2067 154.319 159.0739 39.1622 -80.3122 30.5394 -88.6118 149.3518 -75.8273 165.0216 42.9852 156.5519 37.4007 -84.6356 -54.3471 -172.5036 64.407 55.8593 -62.2973 174.6134 -178.9701 62.8734 -60.216 69.9463 -51.0569 -170.5096 -36.6588 -157.662 82.8853 -162.8049 76.192 -43.2608 6.2178 126.2139 -112.1207 133.1507 -106.8532 14.8122 -107.5191 12.4771 134.1424 -27.7507 155.8497 -146.4599 37.1405 92.4862 -83.9133 -137.0572 43.6204 107.8435 -71.4788 -14.6286 166.0491 1.7053 122.9807 -117.3553 121.2196 -117.5049 2.159 -119.2101 2.0654 121.7293 -177.662 2.1501 -1.2275 178.5845 177.743 -1.8887 1.2794 -178.3523 0.4025 -179.7358 -179.4115 0.4502 -0.5057 179.6838 179.1292 -0.6813 0.3868 -179.8725 -179.4746 0.2661 -0.335 179.9242 179.4751 -0.2657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7770 LenP2D= 26444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.01D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00337 0.00721 0.00836 0.01524 0.01569 0.01963 0.02070 0.02083 0.02106 0.02113 0.02118 0.02119 0.02127 0.02129 0.02155 0.02573 0.02785 0.03270 0.04017 0.04153 0.04312 0.04419 0.04651 0.04848 0.04937 0.04941 0.05221 0.05272 0.05452 0.05667 0.05922 0.06387 0.06747 0.06787 0.07276 0.07376 0.08989 0.09153 0.09739 0.11350 0.11732 0.15152 0.15303 0.15987 0.16000 0.16002 0.16024 0.16121 0.17371 0.21500 0.22004 0.22032 0.23017 0.23311 0.23768 0.24081 0.25241 0.25506 0.25974 0.26147 0.27281 0.28001 0.30146 0.31396 0.31818 0.32766 0.33251 0.33622 0.33700 0.33741 0.33778 0.34048 0.34124 0.34153 0.34494 0.34918 0.34948 0.35043 0.35132 0.36931 0.41712 0.42068 0.42641 0.45467 0.45970 0.46254 0.48126 0.49376 0.87473 RFO step: Lambda=-2.40953539D-08. 1 2 0.00081037 0.00000082 0.00000058 0.00000022 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.65788 1.88268 2.36815 2.95840 2.93914 2.94784 2.08309 2.98514 2.93606 2.94137 2.08277 2.98562 2.88546 2.09844 2.85697 2.08362 2.08709 2.08554 2.97415 2.08838 2.08486 2.08729 2.08868 2.68429 2.68431 2.66965 2.07041 2.66983 2.07212 2.67147 2.07147 2.67092 2.07133 2.07065 1.90099 1.75486 1.92310 1.97816 1.77979 2.01372 1.99133 1.78237 1.86572 1.98024 1.77661 2.04220 1.99171 1.79046 2.05070 1.86032 2.01329 1.86128 1.87471 1.79629 1.93433 1.90855 1.96686 1.96699 1.88952 1.64613 1.97396 1.97797 1.96400 1.98050 1.91102 1.80007 1.92824 1.95555 1.94079 1.96304 1.87687 1.79831 1.95711 1.92171 1.96730 1.94187 1.87793 2.11264 2.11143 2.05716 2.11649 1.94611 2.22019 2.11448 2.08815 2.08055 2.11529 2.09179 2.07606 2.09961 2.08919 2.09439 2.09884 2.08945 2.09490 2.08097 2.10099 2.10122 -0.01807 3.09509 -0.70507 -2.93295 1.24767 1.16340 -1.06448 3.11613 -2.86439 1.19092 -0.91165 1.01939 3.05687 -1.03797 -0.96106 1.07643 -3.01842 -3.12926 -1.09178 1.09656 -1.25507 2.95263 0.86024 0.59673 -1.47876 2.71204 2.77986 0.70436 -1.38802 0.53630 -1.57057 2.63094 -1.32215 2.85417 0.77248 2.75005 0.64318 -1.43850 -0.95281 -2.99853 1.10247 0.97400 -1.07171 3.02928 -3.12587 1.11160 -1.07060 1.23433 -0.88581 -2.97612 -0.62821 -2.74835 1.44452 -2.84471 1.31834 -0.77198 0.10197 2.18640 -1.95187 2.35337 -1.84538 0.29953 -1.85005 0.23438 2.37929 -0.51102 2.69912 -2.62686 0.58329 1.58400 -1.48904 -1.68725 1.42383 2.59348 -0.57863 0.40584 -2.76627 0.01840 2.13161 -2.04023 2.08516 -2.08481 0.02654 -2.09181 0.02140 2.13275 -3.07936 0.06023 -0.00425 3.13534 3.07861 -0.05324 0.00345 -3.12840 0.00178 -3.14024 -3.13782 0.00334 -0.00018 -3.13913 3.13175 -0.00719 0.00159 3.14139 -3.13957 0.00023 -0.00238 3.14101 3.13656 -0.00324 0.00006 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00015 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00006 0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00011 0.00004 0.00009 0.00000 -0.00002 0.00006 -0.00028 -0.00005 0.00013 0.00014 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00006 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00015 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0.00004 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00006 -0.00008 -0.00010 -0.00006 -0.00008 -0.00010 -0.00007 -0.00009 -0.00011 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00008 -0.00006 -0.00007 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00009 0.00010 0.00009 0.00008 0.00009 0.00015 0.00009 0.00010 0.00016 0.00011 0.00013 0.00019 -0.00030 -0.00028 -0.00031 -0.00029 -0.00030 -0.00028 -0.00023 -0.00037 -0.00023 -0.00037 -0.00027 -0.00040 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00005 0.00000 0.00007 0.00000 -0.00003 0.00004 0.00002 0.00001 0.00001 -0.00006 -0.00006 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00018 0.00001 -0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00012 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00008 0.00000 0.00006 0.00002 0.00002 -0.00003 0.00000 -0.00010 0.00002 0.00010 -0.00003 0.00002 0.00004 -0.00027 -0.00011 0.00014 0.00014 0.00003 0.00003 -0.00006 -0.00002 -0.00001 0.00007 0.00000 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00002 -0.00008 0.00009 -0.00002 -0.00006 -0.00016 0.00021 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00017 -0.00064 0.00006 0.00001 0.00004 0.00004 -0.00002 0.00001 0.00006 0.00000 0.00003 0.00001 -0.00001 -0.00008 0.00001 -0.00001 -0.00008 0.00004 0.00002 -0.00005 0.00007 0.00012 0.00009 0.00005 0.00009 0.00007 0.00003 0.00008 0.00005 0.00007 0.00000 0.00020 0.00008 0.00001 0.00021 0.00007 0.00000 0.00020 -0.00004 0.00001 -0.00003 -0.00006 0.00000 -0.00004 -0.00007 -0.00001 -0.00005 0.00002 0.00006 0.00004 0.00010 0.00014 0.00011 0.00009 0.00012 0.00010 -0.00008 -0.00030 -0.00005 -0.00015 -0.00037 -0.00012 -0.00009 -0.00031 -0.00006 -0.00031 -0.00031 -0.00031 -0.00031 -0.00034 -0.00034 0.00249 0.00197 0.00251 0.00200 0.00222 0.00170 -0.00009 -0.00016 -0.00012 -0.00012 -0.00019 -0.00015 -0.00011 -0.00018 -0.00015 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00011 0.00000 0.00012 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00002 -0.00010 -0.00009 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001 2.65806 1.88269 2.36809 2.95844 2.93913 2.94781 2.08309 2.98517 2.93609 2.94138 2.08278 2.98558 2.88544 2.09845 2.85684 2.08362 2.08707 2.08553 2.97419 2.08837 2.08484 2.08728 2.08866 2.68429 2.68430 2.66965 2.07040 2.66983 2.07210 2.67146 2.07147 2.67090 2.07133 2.07064 1.90089 1.75484 1.92311 1.97819 1.77977 2.01372 1.99132 1.78229 1.86572 1.98030 1.77663 2.04222 1.99168 1.79046 2.05060 1.86034 2.01338 1.86125 1.87472 1.79633 1.93406 1.90844 1.96701 1.96713 1.88955 1.64617 1.97390 1.97794 1.96399 1.98057 1.91102 1.80010 1.92822 1.95555 1.94074 1.96304 1.87690 1.79830 1.95706 1.92175 1.96731 1.94187 1.87796 2.11256 2.11153 2.05715 2.11643 1.94595 2.22039 2.11449 2.08815 2.08054 2.11530 2.09181 2.07604 2.09961 2.08919 2.09439 2.09884 2.08945 2.09488 2.08097 2.10100 2.10122 -0.01823 3.09445 -0.70501 -2.93294 1.24770 1.16344 -1.06450 3.11614 -2.86433 1.19092 -0.91162 1.01940 3.05686 -1.03805 -0.96105 1.07642 -3.01850 -3.12923 -1.09176 1.09651 -1.25499 2.95274 0.86034 0.59678 -1.47867 2.71211 2.77989 0.70444 -1.38796 0.53637 -1.57056 2.63113 -1.32208 2.85418 0.77269 2.75011 0.64319 -1.43830 -0.95285 -2.99851 1.10244 0.97395 -1.07171 3.02924 -3.12594 1.11158 -1.07065 1.23436 -0.88575 -2.97609 -0.62811 -2.74821 1.44463 -2.84462 1.31846 -0.77188 0.10188 2.18610 -1.95192 2.35322 -1.84575 0.29941 -1.85014 0.23407 2.37923 -0.51134 2.69881 -2.62717 0.58298 1.58366 -1.48938 -1.68476 1.42580 2.59599 -0.57663 0.40806 -2.76457 0.01831 2.13146 -2.04035 2.08504 -2.08500 0.02638 -2.09193 0.02122 2.13260 -3.07937 0.06019 -0.00426 3.13530 3.07861 -0.05313 0.00346 -3.12828 0.00178 -3.14026 -3.13779 0.00336 -0.00017 -3.13911 3.13165 -0.00728 0.00161 3.14138 -3.13953 0.00024 -0.00240 3.14101 3.13653 -0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.006940 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.635112e-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 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 11 29 11 5 7 8 17 6 7 9 18 6 10 19 11 20 21 22 9 23 24 25 26 12 13 14 27 15 28 16 30 16 31 32 1.4065 0.9963 1.2532 1.5655 1.5553 1.5599 1.1023 1.5797 1.5537 1.5565 1.1022 1.5799 1.5269 1.1104 1.5118 1.1026 1.1044 1.1036 1.5739 1.1051 1.1033 1.1045 1.1053 1.4205 1.4205 1.4127 1.0956 1.4128 1.0965 1.4137 1.0962 1.4134 1.0961 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 21 3 3 3 9 9 23 4 4 4 8 8 25 5 5 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 7 8 17 8 17 17 7 9 18 9 18 18 6 10 19 10 19 19 5 11 20 11 20 20 4 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 13 13 2 6 6 14 27 27 15 28 28 16 30 30 16 31 31 15 32 32 108.9187 100.5461 110.1858 113.3402 101.9743 115.3776 114.0946 102.1221 106.8976 113.4596 101.7924 117.0095 114.1167 102.5857 117.4964 106.5884 115.3529 106.6435 107.4128 102.9199 110.8288 109.3516 112.6929 112.7004 108.2613 94.3164 113.0998 113.329 112.5291 113.4745 109.4934 103.1365 110.4803 112.0445 111.1989 112.4741 107.5368 103.0358 112.1341 110.106 112.7182 111.2612 107.5977 121.0452 120.9761 117.8668 121.2658 111.5037 127.2073 121.1509 119.6424 119.2066 121.1974 119.8508 118.9494 120.2987 119.7016 119.9997 120.2546 119.7165 120.0287 119.231 120.3776 120.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 7 7 7 17 17 17 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 3 3 3 10 10 10 19 19 19 3 3 6 6 19 19 4 4 5 5 20 20 3 3 3 23 23 23 24 24 24 5 5 13 13 5 5 12 12 10 10 27 27 10 10 28 28 12 12 30 30 13 13 31 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 6 6 10 19 6 10 19 6 10 19 4 21 22 4 21 22 4 21 22 9 23 24 9 23 24 9 23 24 5 11 20 5 11 20 5 11 20 3 21 22 3 21 22 3 21 22 8 25 26 8 25 26 8 25 26 4 11 20 4 11 20 4 11 20 12 13 12 13 12 13 1 2 1 2 1 2 4 25 26 4 25 26 4 25 26 14 27 14 27 15 28 15 28 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -1.0351 177.3355 -40.3975 -168.0457 71.486 66.6577 -60.9904 178.5412 -164.1174 68.2344 -52.2339 58.4066 175.1458 -59.4715 -55.0645 61.6747 -172.9426 -179.2934 -62.5543 62.8284 -71.91 169.173 49.2883 34.1901 -84.7269 155.3884 159.2741 40.3571 -79.5276 30.7277 -89.9868 150.7416 -75.7538 163.5317 44.2601 157.5662 36.8517 -82.4199 -54.592 -171.8028 63.1668 55.8062 -61.4046 173.565 -179.0994 63.6897 -61.3406 70.722 -50.753 -170.5193 -35.9937 -157.4687 82.7649 -162.9897 75.5353 -44.231 5.8424 125.2717 -111.8341 134.8384 -105.7323 17.1619 -106.0001 13.4292 136.3233 -29.2795 154.6483 -150.5078 33.42 90.7567 -85.3155 -96.6721 81.5792 148.5955 -33.1532 23.2532 -158.4955 1.0542 122.1323 -116.8963 119.4709 -119.451 1.5204 -119.8521 1.2261 122.1974 -176.4342 3.4512 -0.2434 179.642 176.3913 -3.0503 0.1977 -179.2439 0.1022 -179.9225 -179.7837 0.1916 -0.0103 -179.8588 179.4362 -0.4122 0.0912 179.9884 -179.884 0.0132 -0.1364 179.9664 179.7116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85942 0.95000 0.87891 1.23748 0.99899 1.22890 0.48020 0.20585 0.46029 1.13244 0.85922 0.97389 0.82519 1.04913 1.29305 1.07278 0.28762 0.43220 0.27637 1.17437 0.81407 0.72365 0.59184 0.85881 0.85333 0.89196 0.08270 0.04039 0.15540 1.17437 0.81404 0.72478 0.60834 0.89577 0.84479 0.86057 0.20354 0.04865 0.04176 1.17432 0.81393 0.72024 0.64405 0.86545 0.87546 0.88257 0.02736 0.12730 0.13599 1.17428 0.81399 0.72339 0.62285 0.87448 0.86230 0.90615 0.05460 0.02865 0.12289 1.17430 0.81412 0.72196 0.65951 0.86245 0.91953 0.87843 0.10117 0.27265 0.13955 1.17428 0.81421 0.72129 0.63433 0.90666 0.90636 0.85258 0.16640 0.19504 0.08995 1.17430 0.81419 0.72405 0.62973 0.87843 0.88539 0.89492 0.16056 0.17524 0.15712 1.17436 0.81382 0.75571 0.40681 0.90970 0.89063 0.80111 -0.12374 -0.13979 0.09330 1.17462 0.81374 0.81369 0.22922 0.79117 0.87814 0.78974 0.14052 0.12411 0.12741 1.17434 0.81398 0.75031 0.54398 0.92255 0.90014 0.81399 0.02940 0.23106 0.24360 1.17434 0.81396 0.75016 0.56048 0.93810 0.89532 0.80397 0.09612 0.17867 0.20537 1.17438 0.81408 0.75413 0.51989 0.93027 0.89094 0.80177 0.08869 0.09700 0.18104 1.17438 0.81407 0.75404 0.52458 0.92232 0.89711 0.80297 -0.01100 0.15362 0.22583 1.17438 0.81413 0.75467 0.52320 0.93715 0.88159 0.80488 0.13759 0.03828 0.18244 0.52215 0.23404 0.52020 0.22182 0.50848 0.22846 0.50807 0.21778 0.51827 0.24896 0.51455 0.22208 0.51832 0.25509 0.51654 0.24554 0.51821 0.26677 0.51800 0.24637 0.52210 0.22771 0.51598 0.19611 0.47348 0.15448 0.52012 0.25135 0.51998 0.25185 0.52000 0.24832 -0.6394 -0.5175 0.8375 1.1738 -95.3957 -84.8100 -97.5175 -1.0139 3.8856 4.6774 -2.8213 7.7644 -4.9431 -1.0139 3.8856 4.6774 -61.9507 53.0715 -9.0672 5.4776 -4.8063 20.5579 -7.8421 -0.3401 1.6956 -1.0166 -2677.4472 -1200.3064 -446.5000 26.0862 86.8486 124.9772 -4.1773 66.3768 -30.4553 -654.8785 -573.0486 -319.0260 51.5712 34.4193 1.3895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,16.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319101 0.000000 4.801377 3.934024 0.000000 3.323348 3.280372 2.279638 0.000000 3.747855 2.995722 1.565519 2.471341 0.000000 2.413044 2.479399 2.454568 1.579666 1.579920 0.000000 4.358894 3.412029 1.555324 1.553694 2.400247 2.437232 0.000000 5.294973 5.046982 1.559928 2.450475 2.563122 2.953852 2.420568 0.000000 4.454022 4.718155 2.454861 1.556505 3.024970 2.519403 2.413530 1.573853 0.000000 4.481065 4.094711 2.643787 3.736691 1.526919 2.625562 3.841027 3.153396 3.855342 0.000000 1.406490 1.253169 3.607318 2.545464 2.573870 1.511841 3.205299 4.393283 3.854098 3.581707 0.000000 5.893151 5.329657 3.058623 4.719720 2.566379 3.894150 4.534630 3.400789 4.537482 1.420465 4.934411 0.000000 4.187067 4.317726 3.918369 4.440300 2.565515 3.038167 4.894397 4.264689 4.621115 1.420476 3.672457 2.433459 0.000000 6.825421 6.452566 4.457282 6.000122 3.868630 5.056512 5.933219 4.607421 5.702269 2.467717 6.023287 1.412720 2.815606 0.000000 5.418038 5.643818 5.087585 5.782988 3.868485 4.430149 6.213504 5.279443 5.769953 2.468373 5.039623 2.816648 1.412814 2.438776 0.000000 6.632840 6.593170 5.313128 6.457278 4.386201 5.281123 6.659363 5.428797 6.242379 2.860737 6.074910 2.451412 2.450698 1.413683 1.413390 0.000000 5.734913 4.551922 1.102323 3.328324 2.243520 3.451126 2.259144 2.247773 3.442724 3.028408 4.453256 3.005867 4.422419 4.368952 5.443966 5.430179 0.000000 3.138164 3.410426 3.336085 1.102155 3.449161 2.257501 2.276852 3.448348 2.244851 4.717208 2.695498 5.783439 5.250165 7.037579 6.605900 7.399055 4.338020 0.000000 3.846429 2.451189 2.162535 3.077875 1.110445 2.175826 2.670947 3.500270 3.951279 2.139947 2.519347 3.058613 3.017428 4.302727 4.273636 4.801837 2.493322 3.904279 0.000000 2.433452 3.297899 3.167261 2.205763 2.248651 1.102605 3.362428 3.210046 2.613202 2.707045 2.132156 3.989456 2.724333 4.945547 3.994019 4.955169 4.182286 2.740344 3.021686 0.000000 5.277446 4.387813 2.233090 2.224568 3.419502 3.445944 1.104439 2.690016 2.672299 4.773879 4.216190 5.287573 5.893745 6.679685 7.170546 7.515453 2.673601 2.693401 3.709155 4.271403 0.000000 4.229963 2.768840 2.235286 2.235621 2.646615 2.721097 1.103619 3.433500 3.428431 4.156231 2.967163 4.928598 5.131122 6.321724 6.481435 6.996600 2.678125 2.693460 2.447715 3.792640 1.803118 0.000000 6.293585 5.918061 2.204772 3.209667 3.521821 3.980426 2.871727 1.105125 2.226252 4.103018 5.361318 4.079545 5.289121 5.228872 6.221438 6.202476 2.498084 4.088434 4.337212 4.286871 2.717588 3.901616 0.000000 5.584351 5.528485 2.223160 3.222524 2.750622 3.290529 3.385927 1.103261 2.240917 2.758587 4.783484 2.789524 3.759925 3.793583 4.557245 4.577725 2.749574 4.229959 3.781608 3.258526 3.776413 4.311042 1.781360 0.000000 4.330700 5.082327 3.246227 2.222221 3.414696 2.699693 3.388161 2.244945 1.104549 3.913081 4.026594 4.666499 4.379102 5.646346 5.411627 5.976764 4.253334 2.723155 4.430878 2.319760 3.760818 4.317276 2.981978 2.422267 0.000000 5.210316 5.476820 3.195228 2.197074 4.028510 3.492196 2.841342 2.227161 1.105279 4.924032 4.681438 5.501651 5.724524 6.665742 6.852001 7.272259 4.050549 2.507933 4.874333 3.623090 2.666993 3.872161 2.374426 2.993673 1.783218 0.000000 6.424559 5.612004 2.701516 4.729679 2.773552 4.223583 4.238374 3.098010 4.479775 2.181173 5.326499 1.095614 3.431117 2.169487 3.912176 3.437650 2.317366 5.827313 3.202199 4.506424 4.823526 4.671674 3.526227 2.660581 4.824358 5.312468 0.000000 3.253406 3.750686 4.248282 4.224963 2.775974 2.696880 4.905786 4.634656 4.637036 2.184184 2.998947 3.433321 1.096520 3.911961 2.167515 3.436088 4.918679 4.848439 3.133031 2.274810 5.952144 5.049354 5.721708 4.298951 4.324261 5.724620 4.347219 0.000000 0.996271 2.383462 5.555058 4.114065 4.485742 3.275738 4.996218 6.185575 5.360504 5.243137 1.969622 6.652290 4.899075 7.566304 6.079106 7.328180 6.421639 3.809862 4.377772 3.411508 5.893736 4.678129 7.159862 6.518788 5.296834 6.062834 7.180639 3.925387 0.000000 7.883559 7.403676 5.083322 6.823234 4.740180 6.014037 6.616540 5.160799 6.409527 3.455286 7.027986 2.175313 3.911753 1.096177 3.434710 2.179389 4.807615 7.892166 5.139007 5.945400 7.255633 7.033088 5.594767 4.327895 6.408314 7.292315 2.490479 5.008128 8.628084 0.000000 5.607726 6.113118 6.046184 6.480724 4.739479 5.057737 7.059751 6.203065 6.517275 3.455797 5.476957 3.912713 2.175496 3.434878 1.096103 2.179376 6.473179 7.196886 5.094484 4.494046 8.046999 7.286775 7.180409 5.486512 6.037867 7.594465 5.008258 2.486939 6.187086 4.344922 0.000000 7.582366 7.618181 6.379529 7.526820 5.481795 6.345705 7.747023 6.425199 7.247854 3.956477 7.103781 3.445677 3.445243 2.183077 2.182959 1.095740 6.449958 8.457315 5.871295 5.957053 8.586034 8.088360 7.147604 5.513506 6.918862 8.257489 4.342257 4.340351 8.251128 2.515882 2.516260 0.000000 0.7885317 0.4182175 0.3218426 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7748 LenP2D= 26269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -692.301549511769 -692.333576644242 -0.032027132473 -692.547355969184 -0.213779324942 -692.450879590357 0.096476378827 -692.619053014059 -0.168173423702 -692.626455519029 -0.007402504970 -692.626647311284 -0.000191792254 -692.626705024042 -0.000057712759 -692.626707103583 -0.000002079541 -692.627059329849 -0.000352226266 -692.627059740894 -0.000000411045 -692.627059608848 0.000000132046 -692.627059818778 -0.000000209929 -692.627059831900 -0.000000013122 -692.627059832328 -0.000000000429 -692.627059832441 -0.000000000113 -692.627059832462 -0.000000000021 -692.627059832 17 6.897665839638e+02 -3.837885237996e+03 1.343446757148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51555101e-01 -2.03583679e-01 3.29481932e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014866183 0.018517061 0.022297177 0.045732267 -0.002657075 -0.054470062 0.003598776 0.001565464 -0.002412387 -0.001067555 -0.002694312 -0.001983585 0.002212927 -0.005040572 -0.010295890 0.005918182 -0.002623830 0.007553096 -0.002043746 0.001179985 -0.001078329 -0.006820554 -0.002678983 -0.001295118 0.005764419 0.001839996 0.003324418 0.005394349 -0.000271157 -0.002302767 -0.033450999 -0.001384956 0.042366926 -0.000582035 -0.004735188 -0.003140565 0.004651576 0.005990589 0.003054034 -0.007036183 -0.006899481 -0.003357990 -0.003095465 0.008257023 0.004812272 -0.009678323 0.002042277 0.003011625 -0.001367306 -0.001521698 -0.003527394 0.003066794 0.001580849 0.001668586 0.002517924 -0.004179145 0.005334448 0.004777841 0.000964422 -0.009042678 0.001335120 -0.006090388 0.002507900 -0.001226865 0.003720870 -0.001108508 0.000793621 -0.003003752 -0.001740634 -0.002076850 -0.000109154 -0.000257863 -0.000753071 0.002729441 0.003054419 0.002863412 -0.001826895 -0.000564653 0.001576301 -0.003679909 -0.001957638 0.001689963 0.000804864 0.000542570 0.002608597 -0.001395758 -0.003662472 -0.003654124 -0.003310423 -0.001211522 -0.001313831 0.004085987 0.002396795 -0.005468980 0.000823846 0.001485788 0.054470062 0.010356577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -692.635785508770 -692.635963595587 -0.000178086817 -692.635964180759 -0.000000585172 -692.636297105190 -0.000332924431 -692.636290205244 0.000006899946 -692.636298076591 -0.000007871346 -692.636298231393 -0.000000154802 -692.636298255880 -0.000000024487 -692.636298256483 -0.000000000603 -692.636298256643 -0.000000000160 -692.636298256652 -0.000000000009 -692.636298257 11 6.891091348519e+02 -3.807882699800e+03 1.328816822496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811858 -18.767651 -10.035279 -9.920158 -9.913938 -9.913695 -9.910378 -9.904397 -9.904278 -9.903667 -9.903063 -9.901386 -9.901253 -9.894675 -9.891087 -9.889812 -1.016368 -0.935828 -0.804447 -0.771663 -0.703861 -0.687125 -0.670510 -0.650831 -0.629396 -0.593780 -0.545311 -0.543290 -0.520608 -0.502270 -0.478740 -0.464432 -0.462452 -0.433271 -0.426861 -0.410780 -0.402741 -0.397077 -0.383734 -0.377968 -0.369687 -0.362661 -0.341514 -0.337938 -0.324732 -0.315435 -0.308199 -0.304268 -0.301158 -0.294028 -0.290077 -0.282660 -0.276353 -0.272240 -0.265969 -0.232939 -0.223368 -0.214329 -0.055659 -0.035923 -0.033485 0.035541 0.075765 0.084415 0.091706 0.102584 0.104373 0.107627 0.118065 0.123441 0.125505 0.134177 0.135534 0.142619 0.145272 0.155812 0.163937 0.170203 0.174286 0.177334 0.183276 0.198651 0.203867 0.213931 0.219441 0.227454 0.234674 0.249465 0.250355 0.256599 0.260908 0.269962 0.278013 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15.958326 15.956207 15.954372 15.954560 15.957909 15.956463 15.957878 2.507620 2.854939 1.293087 1.470934 1.477938 1.526828 1.609103 1.473727 1.492119 1.648710 1.526254 1.516172 1.471148 1.396405 1.301227 1.144507 1.085615 1.416692 1.135588 2.044743 1.395855 1.388626 1.475601 1.353395 1.206102 1.065947 1.359294 2.085999 1.271734 1.044447 1.236517 1.266076 1.381109 1.348855 1.401627 1.450154 2.299848 1.397709 1.395894 2.329182 1.145505 1.239100 2.244909 1.378974 1.466096 1.552350 1.191435 1.269903 1.394721 1.236906 1.415583 1.289653 1.232482 1.232157 1.217024 1.150993 1.317682 1.266586 1.426773 1.698456 1.287752 1.444661 1.333425 1.523674 1.356378 1.342604 1.627081 1.494566 1.105029 1.558625 1.409301 1.450036 1.390386 1.361432 1.429989 1.571378 1.174445 1.293242 1.613234 1.381807 1.562541 1.755998 1.513600 1.758858 1.477875 1.382039 1.757467 1.785613 1.891078 1.777470 1.637532 1.922275 2.008098 1.749726 1.997990 2.079505 2.088667 2.174082 2.117990 2.742238 2.417034 2.162013 1.801871 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81186 -18.76765 -10.03528 -9.92016 -9.91394 -9.91369 -9.91038 -9.90440 -9.90428 -9.90367 -9.90306 -9.90139 -9.90125 -9.89468 -9.89109 -9.88981 -1.01637 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85934 0.95591 0.88979 1.20858 1.05665 1.17401 0.45468 0.27872 0.40691 1.13254 0.85915 0.97683 0.85038 1.07316 1.22935 1.07316 0.38272 0.42040 0.23977 1.17438 0.81409 0.72340 0.59568 0.85552 0.85624 0.88744 0.07822 0.04310 0.14688 1.17441 0.81402 0.72657 0.60590 0.88868 0.83547 0.86231 0.20203 0.04399 0.03520 1.17432 0.81396 0.71768 0.65202 0.85367 0.87599 0.89365 0.01336 0.10896 0.15236 1.17430 0.81399 0.72342 0.62709 0.86731 0.85086 0.91706 0.06100 0.03596 0.12880 1.17431 0.81413 0.72152 0.65977 0.86350 0.91182 0.87862 0.10384 0.27550 0.13696 1.17431 0.81422 0.72092 0.64281 0.90076 0.90148 0.84933 0.17090 0.18531 0.09336 1.17433 0.81420 0.72370 0.63799 0.87561 0.87840 0.89087 0.16524 0.16845 0.15696 1.17441 0.81385 0.75441 0.44339 0.90349 0.87887 0.79349 -0.11453 -0.13675 0.08728 1.17471 0.81378 0.81187 0.26324 0.74697 0.85105 0.81709 0.17348 0.14263 0.07813 1.17437 0.81401 0.74983 0.56038 0.91491 0.89380 0.80813 0.02468 0.22256 0.24592 1.17438 0.81401 0.74998 0.56483 0.92608 0.88423 0.80621 0.08789 0.17026 0.21758 1.17442 0.81411 0.75417 0.53066 0.92370 0.88400 0.79593 0.07941 0.09910 0.18786 1.17442 0.81411 0.75410 0.53294 0.91337 0.89063 0.79959 -0.00902 0.15197 0.22429 1.17441 0.81416 0.75441 0.53633 0.93241 0.87307 0.79882 0.13456 0.04355 0.18398 0.51942 0.24208 0.51790 0.22891 0.50886 0.20690 0.51359 0.21904 0.51478 0.25437 0.51315 0.22763 0.51618 0.26387 0.51509 0.25094 0.51565 0.26837 0.51582 0.25338 0.51855 0.24249 0.51821 0.24281 0.47379 0.15181 0.51648 0.25925 0.51638 0.25930 0.51604 0.25587 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.416970 -0.237446 -0.174931 -0.188585 -0.255958 -0.199785 -0.539973 -0.453387 -0.485749 0.402079 0.127056 -0.408595 -0.395429 -0.243344 -0.246383 -0.245702 0.238501 0.253185 0.284237 0.267364 0.230856 0.259222 0.219953 0.233965 0.215983 0.230801 0.238957 0.238984 0.374404 0.224277 0.224322 0.228093 0.00000 6.03229984e-02 -3.56755923e-01 4.66859780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1533 -0.9068 1.1866 1.5013 -88.4006 -86.9024 -100.5791 0.3927 2.6873 6.4382 3.5601 5.0583 -8.6184 0.3927 2.6873 6.4382 -29.6545 40.9259 -4.2566 12.1057 10.9609 12.9520 -10.5568 -7.0174 7.2617 -2.6817 -2674.3562 -1236.3934 -496.7753 71.5834 30.9350 107.4918 16.8244 37.0029 -21.0162 -622.8861 -616.3838 -335.7420 47.4028 29.8638 -20.3526 0 -692.6362983 7.589E-9 1.792E-5 2.6468608,3.7607113,-6.4075721,0.2919332,1.9979102,4.7866461 C01 [X(C14H16O2)] 0.060323 -0.3567559 0.4668598 @ 0.000019631 0.000024551 0.000052358 0.000011266 0.000001702 0.000034651 -0.000005497 -0.000018682 0.000001205 0.000004654 0.000019083 0.000008818 -0.000029846 -0.000000285 -0.000005001 0.000028330 0.000050181 0.000000557 0.000002405 0.000004188 -0.000015570 -0.000014024 -0.000002513 -0.000015784 0.000013368 -0.000008741 0.000017793 0.000011280 0.000016110 0.000007149 -0.000057388 -0.000078996 -0.000086514 0.000001488 -0.000002031 -0.000001093 0.000004841 -0.000007159 0.000006145 -0.000002236 0.000006276 0.000007121 -0.000003498 -0.000002621 0.000001727 0.000005900 0.000005407 0.000006514 -0.000004733 -0.000000769 0.000000068 0.000005577 -0.000011405 -0.000004981 0.000002009 -0.000000756 -0.000006692 0.000007755 -0.000007085 0.000001442 -0.000010763 0.000001392 -0.000002206 -0.000007365 -0.000007386 0.000000368 0.000000060 0.000005476 -0.000000701 0.000005155 0.000001439 -0.000001732 0.000004757 -0.000001074 -0.000010818 -0.000005494 -0.000001257 -0.000005261 -0.000005674 0.000008356 0.000004563 -0.000004050 -0.000000484 -0.000002157 0.000011911 -0.000006826 -0.000011438 -0.000000212 0.000008063 0.000007229 0.000004356 0.000000155 0.000004680 0.000006036 0.000005690 0.000007560 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,16.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233467 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,16.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27322.inp" -scrdir="/scratch/" chk=000233467-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 000233467 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000410 0.000078 0.017444 0.006442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.029425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.3204256312 192 448 192 58 58 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 32 32 32 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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,16.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319102 0.000000 4.801377 3.934024 0.000000 3.323348 3.280372 2.279639 0.000000 3.747855 2.995723 1.565519 2.471341 0.000000 2.413044 2.479399 2.454568 1.579666 1.579920 0.000000 4.358894 3.412029 1.555324 1.553695 2.400246 2.437233 0.000000 5.294973 5.046982 1.559928 2.450476 2.563121 2.953852 2.420567 0.000000 4.454022 4.718155 2.454861 1.556505 3.024970 2.519403 2.413530 1.573853 0.000000 4.481065 4.094711 2.643787 3.736692 1.526919 2.625563 3.841027 3.153396 3.855342 0.000000 1.406490 1.253170 3.607319 2.545464 2.573871 1.511841 3.205300 4.393284 3.854099 3.581707 0.000000 5.893151 5.329657 3.058623 4.719721 2.566379 3.894150 4.534630 3.400789 4.537482 1.420465 4.934412 0.000000 4.187067 4.317727 3.918369 4.440301 2.565516 3.038168 4.894398 4.264690 4.621115 1.420477 3.672457 2.433460 0.000000 6.825420 6.452566 4.457282 6.000122 3.868630 5.056511 5.933218 4.607421 5.702268 2.467717 6.023287 1.412720 2.815606 0.000000 5.418037 5.643819 5.087585 5.782988 3.868485 4.430149 6.213504 5.279443 5.769953 2.468373 5.039623 2.816648 1.412813 2.438775 0.000000 6.632840 6.593171 5.313128 6.457279 4.386202 5.281124 6.659364 5.428798 6.242379 2.860738 6.074911 2.451412 2.450698 1.413683 1.413390 0.000000 5.734913 4.551921 1.102323 3.328324 2.243520 3.451125 2.259144 2.247772 3.442724 3.028408 4.453256 3.005866 4.422419 4.368952 5.443966 5.430180 0.000000 3.138164 3.410425 3.336085 1.102154 3.449161 2.257501 2.276852 3.448348 2.244851 4.717208 2.695498 5.783438 5.250165 7.037578 6.605899 7.399055 4.338019 0.000000 3.846429 2.451189 2.162535 3.077875 1.110444 2.175825 2.670947 3.500270 3.951279 2.139946 2.519348 3.058612 3.017428 4.302726 4.273636 4.801837 2.493321 3.904279 0.000000 2.433452 3.297900 3.167261 2.205763 2.248650 1.102606 3.362428 3.210046 2.613202 2.707045 2.132157 3.989456 2.724333 4.945546 3.994019 4.955170 4.182285 2.740344 3.021685 0.000000 5.277446 4.387813 2.233090 2.224569 3.419502 3.445945 1.104439 2.690015 2.672300 4.773879 4.216190 5.287573 5.893745 6.679684 7.170546 7.515454 2.673600 2.693402 3.709156 4.271403 0.000000 4.229963 2.768840 2.235286 2.235621 2.646614 2.721097 1.103619 3.433500 3.428431 4.156231 2.967163 4.928598 5.131122 6.321723 6.481434 6.996600 2.678125 2.693459 2.447715 3.792639 1.803118 0.000000 6.293585 5.918061 2.204772 3.209667 3.521820 3.980426 2.871727 1.105124 2.226252 4.103018 5.361318 4.079545 5.289121 5.228872 6.221438 6.202476 2.498084 4.088434 4.337211 4.286871 2.717587 3.901616 0.000000 5.584350 5.528485 2.223159 3.222523 2.750621 3.290529 3.385927 1.103261 2.240917 2.758587 4.783484 2.789524 3.759925 3.793583 4.557245 4.577726 2.749574 4.229959 3.781607 3.258525 3.776412 4.311041 1.781360 0.000000 4.330699 5.082327 3.246226 2.222220 3.414695 2.699692 3.388160 2.244945 1.104548 3.913081 4.026594 4.666499 4.379102 5.646345 5.411627 5.976765 4.253333 2.723154 4.430877 2.319760 3.760818 4.317275 2.981978 2.422266 0.000000 5.210316 5.476820 3.195227 2.197074 4.028510 3.492196 2.841341 2.227160 1.105279 4.924031 4.681438 5.501651 5.724524 6.665741 6.852001 7.272259 4.050548 2.507933 4.874332 3.623090 2.666992 3.872160 2.374426 2.993673 1.783218 0.000000 6.424559 5.612003 2.701516 4.729679 2.773552 4.223583 4.238374 3.098010 4.479776 2.181172 5.326499 1.095613 3.431117 2.169487 3.912176 3.437650 2.317365 5.827312 3.202198 4.506424 4.823526 4.671674 3.526227 2.660581 4.824357 5.312468 0.000000 3.253406 3.750687 4.248282 4.224963 2.775974 2.696880 4.905786 4.634655 4.637036 2.184184 2.998947 3.433321 1.096520 3.911960 2.167514 3.436088 4.918679 4.848439 3.133031 2.274810 5.952144 5.049353 5.721708 4.298950 4.324260 5.724619 4.347218 0.000000 0.996272 2.383462 5.555058 4.114064 4.485742 3.275737 4.996218 6.185575 5.360504 5.243137 1.969622 6.652290 4.899075 7.566303 6.079106 7.328180 6.421639 3.809862 4.377772 3.411509 5.893736 4.678129 7.159862 6.518788 5.296834 6.062834 7.180639 3.925388 0.000000 7.883559 7.403676 5.083321 6.823234 4.740179 6.014036 6.616539 5.160799 6.409527 3.455285 7.027986 2.175312 3.911753 1.096177 3.434710 2.179389 4.807615 7.892165 5.139006 5.945399 7.255632 7.033088 5.594767 4.327895 6.408313 7.292314 2.490479 5.008127 8.628084 0.000000 5.607726 6.113119 6.046184 6.480724 4.739479 5.057737 7.059751 6.203066 6.517275 3.455797 5.476957 3.912714 2.175495 3.434878 1.096103 2.179376 6.473179 7.196885 5.094483 4.494045 8.046999 7.286775 7.180409 5.486512 6.037867 7.594465 5.008258 2.486939 6.187086 4.344922 0.000000 7.582366 7.618181 6.379529 7.526820 5.481796 6.345705 7.747023 6.425200 7.247854 3.956478 7.103781 3.445677 3.445243 2.183077 2.182959 1.095740 6.449958 8.457315 5.871294 5.957053 8.586034 8.088360 7.147604 5.513506 6.918862 8.257489 4.342257 4.340351 8.251128 2.515882 2.516260 0.000000 C14H16O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,8,9,7,10,3,4,5,6,11,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,16.1/rA:32OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s2s6;s10;s10;s12;s13;s14s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s1;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7885317 0.4182175 0.3218426 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= 8256 NPrTT= 42000 LenC2= 7748 LenP2D= 26269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -692.318527890011 -692.316693660317 0.001834229694 -692.523138382168 -0.206444721851 -692.426263388670 0.096874993498 -692.620073309525 -0.193809920855 -692.635855442888 -0.015782133363 -692.636096918330 -0.000241475441 -692.636133596547 -0.000036678217 -692.636142208711 -0.000008612164 -692.636245625166 -0.000103416456 -692.636245820137 -0.000000194971 -692.636245930109 -0.000000109972 -692.636246025563 -0.000000095454 -692.636246057462 -0.000000031898 -692.636246058250 -0.000000000788 -692.636246058422 -0.000000000172 -692.636246058456 -0.000000000033 -692.636246058 17 6.891093442620e+02 -3.807882943981e+03 1.328816928029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256506. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 2.40D+02 8.37D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 8.00D+01 3.80D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 2.04D-01 6.01D-02. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 1.32D-04 8.81D-04. 60 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 1.60D-08 1.98D-05. 4 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 1.62D-12 9.69D-08. 3 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 9.09D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.507 1.455 149.462 -4.456 13.033 110.793 285.805 10.250 267.425 -14.560 42.753 218.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2141.800S 2017-12-19T16:00:45.000+01:00 -18.81186 -18.76765 -10.03528 -9.92016 -9.91394 -9.91370 -9.91036 -9.90439 -9.90428 -9.90365 -9.90306 -9.90139 -9.90125 -9.89468 -9.89109 -9.88980 -1.01637 -0.93583 -0.80444 -0.77167 -0.70386 -0.68712 -0.67051 -0.65083 -0.62939 -0.59378 -0.54531 -0.54329 -0.52061 -0.50227 -0.47874 -0.46443 -0.46245 -0.43327 -0.42686 -0.41078 -0.40274 -0.39708 -0.38373 -0.37796 -0.36968 -0.36266 -0.34151 -0.33794 -0.32473 -0.31544 -0.30820 -0.30427 -0.30116 -0.29403 -0.29007 -0.28266 -0.27635 -0.27224 -0.26597 -0.23294 -0.22337 -0.21433 -0.05566 -0.03592 -0.03349 0.03554 0.07577 0.08442 0.09171 0.10258 0.10437 0.10763 0.11807 0.12344 0.12550 0.13418 0.13554 0.14262 0.14527 0.15581 0.16394 0.17020 0.17429 0.17734 0.18328 0.19865 0.20387 0.21393 0.21944 0.22746 0.23468 0.24947 0.25036 0.25660 0.26091 0.26997 0.27802 0.28179 0.29310 0.29723 0.30440 0.31822 0.32968 0.33557 0.34582 0.35283 0.35890 0.36986 0.37799 0.39304 0.39419 0.40481 0.40632 0.40821 0.41833 0.42316 0.43014 0.43568 0.44385 0.44955 0.45953 0.46453 0.46815 0.47455 0.48965 0.50301 0.51118 0.51627 0.52286 0.53522 0.54566 0.55714 0.57939 0.59379 0.60990 0.63488 0.63698 0.66574 0.67326 0.69088 0.70528 0.71887 0.75108 0.75663 0.78442 0.80323 0.82078 0.85659 0.87459 0.88542 0.91195 0.91716 0.94452 0.97162 0.97939 0.98831 1.01644 1.04023 1.05028 1.07273 1.08478 1.10345 1.11437 1.13162 1.14163 1.15366 1.19233 1.21895 1.23308 1.24335 1.25365 1.30502 1.34374 1.36819 1.39643 1.46661 1.51283 1.57653 1.61772 1.74001 22.33779 22.41619 22.53131 22.55974 22.56338 22.61232 22.63400 22.64506 22.67111 22.67384 22.68314 22.69155 22.73770 22.78663 41.46000 41.54701 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.416975 -0.237441 -0.174788 -0.188604 -0.256046 -0.199600 -0.540097 -0.453174 -0.485894 0.402120 0.127021 -0.408659 -0.395469 -0.243299 -0.246377 -0.245719 0.238466 0.253187 0.284280 0.267302 0.230868 0.259250 0.219894 0.233900 0.216009 0.230806 0.238979 0.238966 0.374410 0.224265 0.224315 0.228105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.042565 -0.237441 0.063678 0.064583 0.028234 0.067702 -0.049980 0.000620 -0.039079 0.402120 0.127021 -0.169680 -0.156503 -0.019034 -0.022062 -0.017614 0.00000 4.49902776e-02 -3.26970025e-01 4.89878370e-01 1.74506895e+02 1.45491359e+00 1.49462457e+02 -4.45643822e+00 1.30333827e+01 1.10792614e+02 -16.1860 -1.9758 -0.0006 -0.0005 0.0002 11.1634 32.8548 41.5540 63.5122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8505 41.3348 63.4873 104.9277 117.5068 173.6629 197.8851 257.3580 294.9123 319.5163 347.5018 404.8815 411.2425 462.9693 466.7132 557.2739 584.6338 609.4745 616.5960 635.3696 699.1333 706.6119 732.5497 748.5123 770.2102 805.7100 831.9914 854.3245 861.3391 891.8076 892.7989 926.4406 933.0721 937.8628 949.1767 970.6846 977.3152 986.2062 990.5148 993.7498 1022.9847 1030.2408 1042.4494 1056.3108 1065.2586 1090.7446 1116.9040 1136.6848 1150.5363 1172.0105 1182.8272 1196.8055 1206.3528 1218.2379 1223.3018 1243.7679 1253.1632 1270.0714 1280.3386 1292.4411 1301.3357 1310.3827 1322.3132 1327.0589 1360.7945 1375.1810 1434.0389 1467.3975 1469.3125 1485.8181 1487.1691 1587.6063 1614.2325 1651.0774 2963.4296 2998.9331 3013.2101 3014.9179 3050.6803 3055.7269 3059.8009 3071.0875 3079.2852 3087.3335 3118.6331 3123.7652 3137.3156 3145.6071 3162.1577 3504.8908 8.7105 4.0026 4.6047 4.5781 3.5316 3.8975 4.2247 2.6325 4.4099 4.8936 3.3655 2.8348 2.9734 2.2597 3.2572 3.6070 3.1714 1.5361 6.3715 5.1620 3.1837 1.9906 2.7176 2.2665 4.0993 1.4453 3.8167 1.2653 2.5236 2.2577 2.6429 1.9392 2.3343 2.9919 2.2371 1.7494 1.4377 2.1266 5.4718 1.3204 2.6452 2.1380 1.7313 1.9314 1.7691 1.5183 1.1562 1.4417 1.4014 1.0681 1.5427 1.1527 1.2465 1.6135 1.6906 1.3318 1.5698 1.3399 1.7215 1.3896 1.4955 1.6579 1.5294 1.3540 1.8178 6.4230 2.2726 1.0861 1.0856 1.6767 1.3217 5.9538 6.0175 7.9933 1.0820 1.0597 1.0620 1.0608 1.0888 1.0962 1.0914 1.0918 1.1036 1.1065 1.0844 1.0870 1.0918 1.0957 1.1015 1.0638 0.0055 0.0040 0.0109 0.0297 0.0287 0.0693 0.0975 0.1027 0.2260 0.2943 0.2394 0.2738 0.2963 0.2854 0.4180 0.6600 0.6387 0.3362 1.4272 1.2278 0.9168 0.5856 0.8592 0.7482 1.4328 0.5528 1.5566 0.5441 1.1031 1.0579 1.2412 0.9807 1.1974 1.5505 1.1875 0.9712 0.8091 1.2186 3.1630 0.7683 1.6310 1.3370 1.1085 1.2697 1.1828 1.0643 0.8498 1.0975 1.0930 0.8644 1.2716 0.9728 1.0688 1.4109 1.4906 1.2139 1.4524 1.2734 1.6627 1.3676 1.4922 1.6773 1.5756 1.4050 1.9832 7.1566 2.7536 1.3780 1.3809 2.1809 1.7223 8.8416 9.2384 12.8383 5.5982 5.6151 5.6809 5.6809 5.9701 6.0306 6.0202 6.0673 6.1655 6.2139 6.2141 6.2491 6.3315 6.3880 6.4891 7.6997 1.5220 0.1160 0.2500 0.8162 1.0710 0.1248 1.4200 1.2867 1.7212 2.2506 0.4774 0.0562 3.5745 3.7862 4.0460 32.5886 39.1813 77.4540 0.1645 1.2170 45.9116 48.2285 23.1717 27.3711 9.8796 1.5684 11.9963 0.1544 6.1011 1.5644 3.5135 1.2239 5.5806 3.7548 2.1467 13.1752 1.6876 8.3109 0.5822 0.2017 43.4957 12.9968 33.7482 203.6310 28.1471 1.4421 0.3518 1.6819 10.2678 0.0979 6.7936 1.1407 6.1303 5.1926 3.6541 7.4222 11.6684 0.9236 1.2499 5.1536 3.6376 8.7497 7.1141 0.1554 46.2224 0.5906 6.5254 13.7499 9.6039 9.6621 21.9875 2.1529 12.6349 183.0473 5.0791 26.0998 51.9416 35.8317 3.5532 24.7165 44.8153 12.4946 49.3273 37.8308 5.9192 0.0555 20.6000 44.2130 21.6232 22.5730 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.52 -0.23 0.03 -0.33 0.17 -0.07 0.01 0.03 0.03 -0.03 0.05 0.06 -0.01 0.03 0.01 -0.02 0.04 0.00 0.01 0.03 0.06 -0.01 0.03 0.03 -0.05 0.06 0.05 -0.02 0.00 -0.01 0.01 0.02 -0.02 0.01 -0.02 -0.04 -0.06 -0.02 0.00 0.00 -0.05 -0.06 -0.07 -0.05 -0.02 -0.04 -0.07 -0.05 0.03 0.02 0.02 -0.04 0.06 0.08 -0.01 0.03 0.01 -0.02 0.08 0.00 0.01 0.04 0.08 0.02 0.02 0.06 0.01 0.04 0.04 -0.03 0.02 0.00 -0.08 0.07 0.03 -0.05 0.07 0.09 0.03 -0.01 -0.04 -0.08 0.00 0.02 0.54 -0.25 0.01 0.02 -0.06 -0.08 -0.10 -0.06 -0.02 -0.05 -0.09 -0.07 -0.01 -0.05 0.10 -0.07 0.07 0.06 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.00 -0.02 -0.01 -0.02 -0.03 0.02 0.01 0.02 -0.04 0.04 -0.04 -0.05 0.04 -0.05 -0.05 0.00 -0.01 -0.01 -0.04 0.00 0.06 0.00 -0.09 0.20 0.00 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