Gaussian 09 GINC-KIMIK2034 CBGUSER 000279118 EM64L-G09RevD.01 23-Mar-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 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,8,5,6,7,13,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:35OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s9;s10;s11;s12;s14s16;s15s17;s5;s5;s8;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6448.inp" -scrdir="/scratch/" chk=000279118.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 000279118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 4 28 13 35 13 5 6 7 8 20 21 9 11 10 12 13 22 23 14 24 15 25 16 26 17 27 18 29 19 30 18 31 19 32 33 34 1.4503 0.9797 1.3796 0.9935 1.2086 1.5464 1.5249 1.5223 1.5288 1.1113 1.1081 1.404 1.3999 1.4027 1.4008 1.4951 1.1142 1.1197 1.396 1.0927 1.397 1.0889 1.3991 1.089 1.3979 1.0929 1.3993 1.0889 1.3991 1.0886 1.3975 1.0889 1.398 1.0887 1.0887 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 1 1 1 5 5 6 4 4 4 8 8 20 4 4 9 4 4 10 5 5 5 13 13 22 6 6 14 7 7 15 6 6 16 7 7 17 2 2 3 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 35 5 6 7 6 7 7 8 20 21 20 21 21 9 11 11 10 12 12 13 22 23 22 23 23 14 24 24 15 25 25 16 26 26 17 27 27 3 8 8 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 110.288 112.7697 107.4085 108.1832 105.3107 113.2347 111.5688 110.7072 110.9627 109.8884 110.2153 109.9419 110.0651 105.6344 118.042 122.4149 119.5325 119.6065 120.529 119.8628 111.3987 111.062 109.9883 110.6776 109.4313 104.0285 120.3004 119.2996 120.3993 119.9255 120.2544 119.8167 120.0543 120.8331 119.1126 119.9885 119.6169 120.3933 119.3354 109.6761 130.9855 120.0269 119.9318 120.0408 120.19 119.8422 119.9675 120.2659 119.7386 119.9955 120.157 119.7953 120.0477 119.8161 120.0663 120.1174 119.875 120.0301 120.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 35 35 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 5 5 22 22 23 23 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 5 6 7 3 8 8 20 21 8 20 21 8 20 21 9 11 9 11 9 11 10 12 10 12 10 12 13 22 23 13 22 23 13 22 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 2 3 2 3 2 3 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 67.2731 -55.2849 -173.696 0.461 -178.9757 53.7693 -68.034 175.9504 173.1435 51.3402 -64.6754 -61.1606 177.0361 61.0205 -36.8791 144.3091 -155.8075 25.3808 78.0369 -100.7749 173.0359 -7.436 -70.7474 108.7807 56.3324 -124.1395 -163.9206 72.2091 -42.4038 -42.1486 -166.0188 79.3683 73.8109 -50.0593 -164.6722 -179.5603 0.1354 -0.7131 178.9825 179.4593 -0.5237 0.6646 -179.3184 179.1592 -1.5174 -0.3721 178.9513 -179.2285 1.1736 0.2984 -179.2995 -162.5774 18.0732 -38.4897 142.1609 75.5825 -103.767 0.3025 -179.9462 -179.3898 0.3615 0.1433 179.9529 -179.1831 0.6265 -0.2087 179.8074 179.7747 -0.2093 0.0046 -179.9282 179.5993 -0.3334 0.1584 179.9975 -179.5926 0.2465 0.1597 179.9891 -179.6496 0.1798 -0.2057 179.9554 179.7783 -0.0607 -0.2339 179.9368 179.6987 -0.1306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9709 LenP2D= 31793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.15D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00192 0.00344 0.00430 0.00519 0.00732 0.01409 0.01603 0.01962 0.02002 0.02064 0.02083 0.02094 0.02097 0.02105 0.02107 0.02108 0.02112 0.02113 0.02114 0.02116 0.02120 0.02125 0.02145 0.02207 0.03668 0.03698 0.04536 0.04776 0.05266 0.05276 0.08233 0.08480 0.09099 0.09586 0.12015 0.13113 0.15463 0.15851 0.15981 0.15996 0.16000 0.16000 0.16001 0.16002 0.16003 0.16011 0.16064 0.16549 0.17681 0.18558 0.21910 0.21993 0.21997 0.22019 0.22057 0.22807 0.23601 0.23798 0.23888 0.25271 0.25515 0.26664 0.29033 0.29763 0.30784 0.31656 0.32103 0.32288 0.32594 0.32954 0.33695 0.34506 0.34595 0.34936 0.34944 0.34959 0.34965 0.34970 0.34993 0.35121 0.35222 0.38085 0.41613 0.41670 0.41919 0.42471 0.45177 0.45505 0.45685 0.45709 0.45922 0.46095 0.46515 0.47332 0.48390 0.49586 0.51472 0.91198 RFO step: Lambda=-1.02169582D-08. 1 2 0.00040499 0.00000012 0.00000011 0.00000005 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 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 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 2.82058 1.87253 2.65400 1.88210 2.36669 2.93980 2.91602 2.91114 2.90545 2.09097 2.08958 2.68617 2.67709 2.67996 2.67411 2.85767 2.08757 2.09407 2.66313 2.07023 2.66731 2.07303 2.67442 2.06821 2.67266 2.06569 2.67603 2.07082 2.67403 2.07100 2.66759 2.07084 2.67040 2.07124 2.07067 2.07085 1.87680 1.90188 1.88885 1.88760 1.84923 1.96969 1.92659 1.93681 1.95833 1.91200 1.91424 1.90314 1.90862 1.86513 2.05636 2.15568 2.07103 2.08362 2.11982 2.07940 1.95832 1.95443 1.91621 1.89638 1.88872 1.84527 2.10916 2.07310 2.10091 2.10401 2.09026 2.08872 2.10400 2.10472 2.07447 2.09955 2.07475 2.10883 2.12073 1.93978 2.22261 2.09628 2.09222 2.09468 2.09702 2.09071 2.09543 2.10040 2.08808 2.09470 2.10124 2.08778 2.09416 2.08549 2.09918 2.09852 2.08513 2.09796 2.10008 1.33310 -0.80606 -2.88373 0.01007 -3.12094 0.99360 -1.12276 3.11847 3.08186 0.96551 -1.07645 -1.02284 -3.13919 1.10203 -0.95432 2.17092 -3.04331 0.08193 1.06697 -2.09098 3.00754 -0.16229 -1.23450 1.87886 0.96262 -2.20720 -2.95520 1.18995 -0.85421 -0.83376 -2.97180 1.26722 1.19991 -0.93813 -2.98228 3.12288 -0.02339 -0.00317 3.13375 -3.12401 0.01617 0.00109 3.14128 3.10988 -0.05274 -0.00414 3.11643 -3.11346 0.03906 -0.00003 -3.13070 -2.98773 0.16521 -0.81712 2.33582 1.17861 -1.95163 0.00251 3.14074 -3.13433 0.00389 0.00366 3.13699 -3.11692 0.01641 0.00164 -3.14118 -3.13857 0.00180 0.00470 -3.13852 3.13515 -0.00808 0.00026 3.13984 -3.13796 0.00163 0.00101 3.13783 -3.13229 0.00453 -0.00232 3.14128 3.14050 0.00091 -0.00518 3.14119 3.13805 0.00124 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -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 0.00001 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 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00005 0.00000 -0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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0.00007 0.00007 0.00006 0.00011 0.00011 0.00010 0.00003 0.00003 0.00002 -0.00002 0.00005 -0.00008 0.00000 0.00006 0.00012 0.00012 0.00018 0.00015 0.00008 -0.00008 -0.00015 -0.00012 -0.00021 0.00011 0.00002 -0.00014 -0.00010 -0.00013 -0.00009 -0.00019 -0.00015 -0.00002 0.00000 -0.00010 -0.00008 -0.00001 0.00001 0.00006 0.00008 -0.00006 -0.00003 -0.00012 -0.00009 -0.00006 -0.00005 0.00003 0.00004 0.00008 0.00005 0.00006 0.00003 0.00007 0.00001 0.00005 -0.00001 -0.00004 -0.00001 -0.00007 -0.00004 -0.00003 0.00002 -0.00004 0.00001 2.82061 1.87256 2.65393 1.88208 2.36665 2.93976 2.91607 2.91110 2.90545 2.09098 2.08957 2.68617 2.67709 2.67999 2.67409 2.85773 2.08757 2.09407 2.66311 2.07023 2.66729 2.07304 2.67444 2.06822 2.67267 2.06569 2.67605 2.07083 2.67406 2.07100 2.66758 2.07085 2.67040 2.07124 2.07068 2.07085 1.87675 1.90197 1.88889 1.88758 1.84913 1.96973 1.92662 1.93680 1.95836 1.91203 1.91425 1.90312 1.90864 1.86507 2.05636 2.15570 2.07101 2.08357 2.11987 2.07941 1.95834 1.95444 1.91626 1.89636 1.88868 1.84525 2.10918 2.07307 2.10092 2.10402 2.09025 2.08872 2.10401 2.10476 2.07442 2.09954 2.07475 2.10884 2.12083 1.93974 2.22256 2.09629 2.09224 2.09465 2.09701 2.09071 2.09544 2.10040 2.08806 2.09472 2.10124 2.08778 2.09416 2.08547 2.09916 2.09855 2.08513 2.09797 2.10007 1.33190 -0.80733 -2.88492 0.01005 -3.12092 0.99378 -1.12258 3.11869 3.08208 0.96572 -1.07619 -1.02259 -3.13895 1.10233 -0.95473 2.17056 -3.04379 0.08151 1.06644 -2.09145 3.00721 -0.16237 -1.23481 1.87878 0.96238 -2.20721 -2.95512 1.19002 -0.85415 -0.83366 -2.97170 1.26732 1.19995 -0.93809 -2.98226 3.12286 -0.02333 -0.00325 3.13375 -3.12395 0.01629 0.00121 3.14146 3.11004 -0.05266 -0.00422 3.11628 -3.11359 0.03885 0.00008 -3.13067 -2.98787 0.16511 -0.81725 2.33573 1.17842 -1.95178 0.00249 3.14074 -3.13443 0.00381 0.00365 3.13700 -3.11686 0.01649 0.00158 -3.14121 -3.13869 0.00171 0.00465 -3.13857 3.13518 -0.00804 0.00034 3.13990 -3.13790 0.00166 0.00108 3.13785 -3.13224 0.00452 -0.00236 3.14127 3.14043 0.00087 -0.00521 3.14121 3.13801 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001782 0.000405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.597985e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 4 28 13 35 13 5 6 7 8 20 21 9 11 10 12 13 22 23 14 24 15 25 16 26 17 27 18 29 19 30 18 31 19 32 33 34 1.4926 0.9909 1.4044 0.996 1.2524 1.5557 1.5431 1.5405 1.5375 1.1065 1.1058 1.4215 1.4167 1.4182 1.4151 1.5122 1.1047 1.1081 1.4093 1.0955 1.4115 1.097 1.4152 1.0944 1.4143 1.0931 1.4161 1.0958 1.415 1.0959 1.4116 1.0958 1.4131 1.0961 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 13 1 1 1 5 5 6 4 4 4 8 8 20 4 4 9 4 4 10 5 5 5 13 13 22 6 6 14 7 7 15 6 6 16 7 7 17 2 2 3 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 35 5 6 7 6 7 7 8 20 21 20 21 21 9 11 11 10 12 12 13 22 23 22 23 23 14 24 24 15 25 25 16 26 26 17 27 27 3 8 8 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 107.533 108.9698 108.2229 108.1514 105.9528 112.8549 110.3856 110.971 112.2042 109.5498 109.6776 109.0419 109.356 106.864 117.8209 123.5111 118.6615 119.3828 121.4568 119.141 112.2038 111.9807 109.7906 108.6544 108.2157 105.7264 120.8462 118.7797 120.3736 120.5511 119.763 119.675 120.5502 120.5914 118.8584 120.2955 118.8744 120.8271 121.509 111.1414 127.3463 120.1081 119.8756 120.0161 120.1502 119.7887 120.0594 120.3441 119.6383 120.0176 120.392 119.6212 119.9867 119.4897 120.274 120.2362 119.4693 120.2045 120.3257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 35 35 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 4 20 20 20 21 21 21 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 5 5 22 22 23 23 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 1 1 1 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 5 6 7 3 8 8 20 21 8 20 21 8 20 21 9 11 9 11 9 11 10 12 10 12 10 12 13 22 23 13 22 23 13 22 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 2 3 2 3 2 3 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 76.3808 -46.1841 -165.2254 0.5769 -178.8168 56.9288 -64.3292 178.6749 176.5779 55.3199 -61.676 -58.6045 -179.8624 63.1416 -54.6785 124.3843 -174.3688 4.694 61.1331 -119.8041 172.3192 -9.2983 -70.7318 107.6507 55.1542 -126.4633 -169.3204 68.179 -48.9426 -47.7711 -170.2718 72.6066 68.7499 -53.7507 -170.8723 178.9278 -1.34 -0.1817 179.5506 -178.9927 0.9266 0.0627 179.9819 178.1832 -3.0217 -0.2371 178.5581 -178.3882 2.2381 -0.0019 -179.3756 -171.1841 9.4661 -46.8177 133.8325 67.5294 -111.8204 0.1441 179.9509 -179.5839 0.223 0.2098 179.7362 -178.5863 0.94 0.0939 -179.9761 -179.8267 0.1033 0.2696 -179.8241 179.6309 -0.4627 0.0149 179.8998 -179.7917 0.0933 0.058 179.7846 -179.467 0.2596 -0.133 179.982 179.9373 0.0523 -0.2968 179.977 179.7972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,8,5,6,7,13,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:35OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s9;s10;s11;s12;s14s16;s15s17;s5;s5;s8;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.013487 0.000000 4.665285 2.235602 0.000000 1.450273 4.883520 4.377441 0.000000 2.415864 3.684964 2.913157 1.546351 0.000000 2.410179 6.205327 5.294685 1.524928 2.564590 0.000000 2.363578 5.208399 5.262055 1.522269 2.537562 2.506856 0.000000 2.829205 2.351047 2.463001 2.533739 1.528769 3.903332 3.021641 0.000000 2.767526 7.324370 6.490588 2.511920 3.818259 1.404017 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.95073 0.87673 0.99924 1.20278 1.26358 0.20248 0.41634 0.51543 1.13245 0.85924 0.97384 0.82909 1.30945 1.08085 1.02337 0.45250 0.19044 0.35967 1.17440 0.81367 0.73519 0.60320 0.90768 0.91837 0.71370 0.00035 0.08431 -0.00228 1.17426 0.81413 0.72065 0.66171 0.85299 0.90372 0.91683 0.05993 0.17028 0.22098 1.17436 0.81377 0.75096 0.42479 0.90076 0.82217 0.88186 -0.13975 0.03399 -0.03669 1.17435 0.81384 0.75325 0.40812 0.79146 0.89058 0.92478 0.19060 -0.16489 -0.17958 1.17418 0.81414 0.72046 0.66066 0.86793 0.89714 0.94143 0.06731 0.12732 0.22160 1.17435 0.81398 0.75091 0.54540 0.91979 0.82211 0.88820 0.01654 0.22084 0.24363 1.17433 0.81397 0.75104 0.53536 0.78769 0.92866 0.92104 0.22686 0.11597 0.14106 1.17433 0.81398 0.74986 0.54836 0.93771 0.82271 0.87849 0.08512 0.20060 0.19794 1.17435 0.81401 0.75107 0.54805 0.76890 0.91203 0.95106 0.21814 0.01151 0.24929 1.17462 0.81386 0.80929 0.21990 0.83543 0.89975 0.72119 0.08122 0.11477 0.17283 1.17438 0.81409 0.75507 0.51860 0.93416 0.81419 0.87386 0.07708 0.15830 0.10861 1.17438 0.81409 0.75473 0.51872 0.77418 0.91385 0.93511 0.22039 -0.00527 0.14557 1.17438 0.81408 0.75384 0.52550 0.92058 0.82042 0.88195 -0.01125 0.21560 0.16473 1.17438 0.81410 0.75436 0.51895 0.77292 0.92610 0.92288 0.24126 0.08607 0.01980 1.17439 0.81413 0.75567 0.52647 0.93965 0.81483 0.86622 0.13452 0.15654 0.06034 1.17439 0.81413 0.75516 0.52580 0.77525 0.93174 0.91456 0.22081 0.13650 -0.00439 0.50811 0.24538 0.51410 0.26815 0.50101 0.22570 0.49481 0.23055 0.51374 0.21081 0.52048 0.23574 0.52071 0.24042 0.51192 0.19728 0.48975 0.16043 0.51925 0.24985 0.51970 0.25152 0.51947 0.24990 0.51969 0.25079 0.51916 0.24750 0.51962 0.24953 0.47341 0.15285 -0.6622 0.2367 0.2523 0.7471 -102.0546 -113.8269 -103.3188 3.8000 -0.2975 0.5042 4.3455 -7.4268 3.0813 3.8000 -0.2975 0.5042 13.9875 76.7097 9.1196 -4.9938 -39.5400 -3.5224 -5.8607 -0.8200 7.0246 9.3587 -3162.8991 -2608.4080 -686.5199 -199.6570 109.2437 137.9858 -66.9691 79.3499 -57.8869 -1075.9360 -756.7344 -493.7866 -63.5555 -14.6784 3.8133 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,8,5,6,7,13,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:35OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s9;s10;s11;s12;s14s16;s15s17;s5;s5;s8;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149333 0.000000 4.850701 2.319369 0.000000 1.492584 4.973281 4.409874 0.000000 2.469849 3.766459 2.891564 1.555673 0.000000 2.458446 6.308872 5.315803 1.543090 2.581856 0.000000 2.421755 5.257586 5.224979 1.540507 2.542218 2.540832 0.000000 2.934581 2.406496 2.480539 2.567453 1.537497 3.946536 3.019357 0.000000 2.943991 7.500093 6.672353 2.539502 3.888776 1.421459 3.083702 5.099638 0.000000 3.755775 5.825736 5.690348 2.555036 3.191042 3.056912 1.418176 3.785586 3.604362 0.000000 3.617213 6.642789 5.199887 2.608036 2.942226 1.416656 3.664424 4.474630 2.441139 3.828289 0.000000 2.707271 5.476007 5.953794 2.578920 3.550824 3.690055 1.415078 3.510943 3.904666 2.442981 4.954613 0.000000 4.248648 1.404437 1.252396 3.907815 2.531392 5.101178 4.474420 1.512213 6.371049 5.049323 5.308234 4.993510 0.000000 4.264269 8.751659 7.699269 3.851227 5.041031 2.461872 4.404235 6.372463 1.409266 4.674427 2.823713 5.253726 7.548934 0.000000 4.871777 6.516848 6.740040 3.860272 4.466656 4.395403 2.457330 4.761387 4.707803 1.411478 5.185422 2.824804 5.979610 5.696242 0.000000 4.757499 8.033212 6.468277 3.899269 4.355511 2.459266 4.830927 5.887936 2.817939 4.850179 1.415242 6.077778 6.680029 2.442557 6.097867 0.000000 4.118294 6.210371 6.967575 3.876292 4.732297 4.856299 2.453960 4.549076 4.939211 2.819188 6.064576 1.414308 5.936286 6.177958 2.442678 7.112552 0.000000 5.024252 8.991224 7.616353 4.390125 5.234456 2.848461 5.137062 6.710219 2.448166 5.213994 2.452373 6.208683 7.687036 1.416092 6.327673 1.411626 7.167704 0.000000 5.022182 6.695953 7.320741 4.383060 5.111267 5.149079 2.843079 5.089995 5.285395 2.449686 6.167685 2.453444 6.379056 6.378642 1.415038 7.128663 1.413116 7.227177 0.000000 2.746152 4.038272 2.631759 2.190080 1.106493 2.792647 3.499708 2.167557 4.115781 4.186466 2.824757 4.473242 2.680769 5.111382 5.515227 4.145910 5.738079 5.128750 6.180679 0.000000 3.432250 4.066886 3.020048 2.191184 1.105756 2.844045 2.808048 2.171070 4.206876 2.930276 2.855995 4.010398 2.849155 5.219650 4.171591 4.209357 4.991623 5.225919 5.063094 1.776769 0.000000 3.428458 2.561593 3.228374 2.910827 2.203564 4.344844 2.765883 1.104694 5.397005 3.329692 4.982611 3.082743 2.139114 6.709847 4.042578 6.384827 3.844648 7.137172 4.269683 3.098507 2.498913 0.000000 2.489214 2.713627 3.119953 2.727977 2.178434 4.174026 3.234885 1.108132 5.138322 4.306226 4.910430 3.369320 2.135977 6.462844 5.236486 6.287374 4.500651 6.959194 5.322652 2.588215 3.085166 1.764059 0.000000 2.738225 7.562754 7.053600 2.699679 4.224789 2.172592 2.890846 5.180765 1.095521 3.619934 3.429671 3.321877 6.573278 2.178871 4.529117 3.913418 4.291467 3.443484 4.819394 4.591194 4.679545 5.365378 5.051032 0.000000 4.161852 6.058234 5.533546 2.747065 3.134468 2.841557 2.181561 4.037648 3.572069 1.097000 3.213858 3.438008 5.120574 4.433422 2.174588 4.150037 3.915990 4.683887 3.441119 3.992409 2.574306 3.754143 4.724390 3.903025 0.000000 3.943795 6.006013 4.354419 2.846548 2.563325 2.186967 3.946100 4.064181 3.441618 4.037680 1.094449 5.280572 4.634600 3.917972 5.404604 2.166998 6.387551 3.434525 6.446119 2.306988 2.267938 4.637196 4.665816 4.344288 3.331809 0.000000 2.281005 5.428200 5.985417 2.770289 3.740290 3.947485 2.165933 3.548118 4.090497 3.428888 5.271219 1.093117 5.001627 5.463476 3.917842 6.399094 2.186246 6.485668 3.447906 4.492272 4.448893 3.338823 3.066761 3.398921 4.334669 5.614441 0.000000 0.990903 5.517414 4.892003 2.025045 2.757913 2.507096 3.270654 3.409228 2.982841 4.503680 3.438025 3.686273 4.506390 4.114802 5.713170 4.459115 5.094279 4.742346 5.962319 2.629619 3.738684 4.115250 2.961331 2.983789 4.733041 3.775280 3.226840 0.000000 4.942201 9.665980 8.721192 4.713147 6.015132 3.451822 5.095492 7.269768 2.173795 5.375190 3.919533 5.746511 8.510107 1.095832 6.232231 3.437026 6.551916 2.181449 6.777623 6.119406 6.238749 7.556512 7.271116 2.509062 5.247493 5.013802 5.906456 4.815409 0.000000 5.862020 7.186261 7.320619 4.729231 5.203035 5.076234 3.447408 5.566155 5.391848 2.174925 5.658468 3.920700 6.652732 6.207054 1.095924 6.440172 3.437783 6.693610 2.181041 6.222123 4.710105 4.827810 6.160720 5.331623 2.499088 5.826955 5.013701 6.654486 6.729809 0.000000 5.685487 8.482193 6.708672 4.781803 4.970659 3.447787 5.741828 6.500819 3.913769 5.645530 2.176621 7.044568 7.099362 3.437761 6.875552 1.095844 8.063564 2.177454 7.997620 4.639904 4.686654 7.036469 6.990303 5.009231 4.817925 2.485403 7.390353 5.331132 4.345781 7.109611 0.000000 4.723985 6.682185 7.687806 4.752852 5.604321 5.776871 3.443456 5.238369 5.751105 3.915225 7.045042 2.175768 6.580452 6.982054 3.437732 8.084273 1.096052 8.063410 2.178636 6.570152 5.961706 4.528022 5.018374 4.972739 5.012002 7.388030 2.516265 5.691225 7.253748 4.346458 9.063866 0.000000 6.078999 10.047146 8.588744 5.485746 6.300298 3.944214 6.195197 7.789444 3.441963 6.194297 3.445888 7.243237 8.725073 2.184151 7.234024 2.179723 8.148250 1.095753 8.151688 6.143332 6.246621 8.221409 8.042398 4.350989 5.620516 4.337009 7.521890 5.748808 2.516685 7.513087 2.511625 9.028933 0.000000 6.082676 7.469759 8.249804 5.478863 6.166488 6.209391 3.938925 6.058548 6.272579 3.443195 7.200046 3.447285 7.279485 7.293616 2.182534 8.106764 2.182099 8.154620 1.095847 7.247487 6.066244 5.160865 6.288205 5.767557 4.346039 7.475563 4.356349 7.031568 7.611453 2.515295 8.956495 2.514234 9.031673 0.000000 6.000276 0.995963 2.386081 5.808544 4.489528 7.061779 6.182407 3.271399 8.307416 6.687585 7.253777 6.462134 1.968192 9.510032 7.390507 8.608953 7.191532 9.648861 7.627260 4.601492 4.701459 3.501347 3.599506 8.437042 6.827202 6.517696 6.410341 6.273256 10.457648 7.996440 8.960091 7.662991 10.679160 8.378743 0.000000 0.4242586 0.2853170 0.1991619 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= 215 216 216 216 216 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9679 LenP2D= 31650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.83D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.516836828746 -843.573458595709 -0.056621766964 -843.794315430440 -0.220856834731 -843.652931873564 0.141383556876 -843.872091307444 -0.219159433880 -843.880620253859 -0.008528946414 -843.881090426852 -0.000470172993 -843.881207265787 -0.000116838935 -843.881212285706 -0.000005019919 -843.881381186530 -0.000168900825 -843.881381231680 -0.000000045150 -843.881381553836 -0.000000322156 -843.881381728549 -0.000000174713 -843.881381746720 -0.000000018172 -843.881381747603 -0.000000000882 -843.881381747717 -0.000000000115 -843.881381747754 -0.000000000037 -843.881381747746 0.000000000008 -843.881381748 18 8.405489682985e+02 -4.725789983955e+03 1.662759454164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60511882e-01 9.31348105e-02 9.92595521e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004996463 0.008613391 -0.020078047 0.023701491 0.020230229 -0.002966273 -0.023175368 -0.066162750 0.010319247 -0.000386889 -0.005635722 0.002789001 -0.003438136 -0.005015862 0.005787982 0.008676141 0.001809974 0.000642693 -0.000766026 -0.006109440 -0.001247804 -0.005934640 0.012100641 -0.001608535 -0.000539774 0.005818583 -0.008034831 -0.000826573 -0.003482925 0.003919125 0.003273850 -0.003240214 0.005761928 0.002595512 -0.000930566 -0.011108929 0.017639284 0.047825932 -0.007300435 -0.006180956 0.003390524 -0.005828126 -0.001326865 0.001331848 0.009814036 -0.001840635 -0.005560700 0.007976526 0.002503089 0.006542388 -0.005096539 -0.010424456 -0.003342313 0.002427376 0.001832583 0.010583403 0.003117695 0.000103163 0.002575577 -0.000952285 0.001604246 0.000965747 -0.001391503 0.000983823 -0.007282878 -0.001534025 0.000259907 -0.004821473 0.005958709 0.000763062 0.000723371 -0.000750764 -0.002028260 -0.003208322 0.002981549 0.002840432 -0.001882400 0.001889580 -0.000451026 -0.000923063 0.000824927 -0.003052806 -0.008758335 -0.001693019 -0.003531540 0.001494196 -0.002774169 -0.000868295 0.001244245 0.004761308 -0.001136918 -0.002809017 0.003650746 0.001605633 0.003463958 -0.003060027 -0.004602359 -0.001468222 0.000998130 0.000697664 0.004922764 0.001764164 -0.003564821 -0.003002566 0.000040589 0.066162750 0.010195277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.892240835838 -843.892257971610 -0.000017135772 -843.892258026070 -0.000000054460 -843.892258075219 -0.000000049149 -843.892258138417 -0.000000063199 -843.892258145205 -0.000000006788 -843.892258145354 -0.000000000148 -843.892258145400 -0.000000000046 -843.892258145384 0.000000000016 -843.892258145 9 8.396582907455e+02 -4.693791469341e+03 1.647308727196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808640 -18.767896 -18.766545 -10.037616 -9.976314 -9.921067 -9.914920 -9.912691 -9.912326 -9.912053 -9.911875 -9.911028 -9.908163 -9.906514 -9.906094 -9.905022 -9.904736 -9.904576 -9.899403 -1.014892 -0.937224 -0.934378 -0.786320 -0.774893 -0.736694 -0.702489 -0.680481 -0.675307 -0.671965 -0.637167 -0.587358 -0.555917 -0.547665 -0.540319 -0.529714 -0.509758 -0.477042 -0.461848 -0.450604 -0.437985 -0.431684 -0.413690 -0.409969 -0.405851 -0.395837 -0.389997 -0.385638 -0.377850 -0.373032 -0.369294 -0.360992 -0.335366 -0.334092 -0.330093 -0.322957 -0.317656 -0.313113 -0.304216 -0.302182 -0.295272 -0.277475 -0.275116 -0.245436 -0.234050 -0.232455 -0.224207 -0.222181 -0.215452 -0.050657 -0.049680 -0.044487 -0.038512 -0.032385 0.038375 0.045778 0.077093 0.086315 0.092054 0.096335 0.104738 0.110426 0.124072 0.128037 0.132513 0.135445 0.138620 0.143831 0.145246 0.152513 0.162820 0.168113 0.171213 0.183816 0.185637 0.192427 0.196880 0.206624 0.215093 0.222731 0.230732 0.244347 0.245106 0.256994 0.264222 0.266932 0.270632 0.279316 0.284324 0.287466 0.293057 0.309425 0.321876 0.323629 0.336595 0.344691 0.349947 0.351031 0.356964 0.361211 0.365620 0.366735 0.371056 0.372386 0.391247 0.396454 0.400749 0.406518 0.412211 0.418167 0.420228 0.425210 0.428120 0.432340 0.439633 0.456398 0.463785 0.472724 0.482544 0.487491 0.497906 0.503407 0.509588 0.532140 0.543121 0.554849 0.583692 0.595878 0.602053 0.610018 0.616930 0.622633 0.626387 0.635055 0.639776 0.650671 0.656236 0.669908 0.681037 0.704124 0.723257 0.733715 0.760895 0.781332 0.804872 0.812598 0.821512 0.854826 0.872734 0.878278 0.907309 0.915795 0.922802 0.926152 0.940233 0.951851 0.976369 0.979202 0.985805 1.005799 1.037492 1.041983 1.061552 1.070696 1.084807 1.108159 1.116926 1.130480 1.158307 1.174559 1.198981 1.229456 1.241104 1.283199 1.302585 1.333511 1.377343 1.432073 1.467298 1.514118 1.529134 1.570122 1.691983 1.781271 22.292113 22.382858 22.424774 22.545897 22.554687 22.561793 22.569796 22.599379 22.644331 22.660646 22.675411 22.682815 22.694384 22.733724 22.776496 22.786137 41.454609 41.526731 41.560623 29.116120 29.117458 29.117263 15.957622 15.959124 15.954108 15.954248 15.954911 15.955250 15.954846 15.955719 15.955720 15.954264 15.956058 15.955639 15.955809 15.954576 15.956058 15.954442 2.509081 2.476091 2.852826 1.529580 1.492742 1.517892 1.577036 1.598506 1.633389 1.617831 1.644105 1.630131 1.485419 1.499424 1.502976 1.680807 1.517008 1.106126 1.104324 1.478736 1.466242 1.134260 2.030687 1.510758 1.518811 1.343121 1.412813 1.411193 1.201773 1.426735 1.369921 1.445886 1.619790 1.797778 1.229801 1.384506 1.180945 1.340886 1.426356 1.392451 1.421884 1.837572 2.403765 1.666806 2.328615 1.142778 1.186315 1.797304 1.306129 1.604494 2.115460 1.382009 1.400002 1.465447 1.576809 1.486636 1.703114 1.189444 1.544207 1.298249 1.378538 1.258152 1.572296 1.270872 1.177494 1.260898 1.839335 1.296717 1.532827 1.512112 1.317417 1.380532 1.612691 1.821605 1.329670 1.641483 1.484563 0.990951 1.241295 1.016173 1.570348 1.415943 1.254287 1.284456 1.328236 1.474670 1.343449 1.361085 1.569417 1.623321 1.505484 1.487271 1.527297 1.448565 1.656066 1.640056 2.132311 1.742943 1.503922 1.908034 1.618481 1.529361 1.779629 1.644873 1.842553 1.678840 1.793453 1.820427 1.835448 2.144913 1.861644 1.972611 1.902383 1.750679 1.861944 2.001749 2.088845 2.061392 2.147808 2.200337 2.709682 1.984823 2.151628 2.057739 2.327898 1.929642 1.875787 2.306711 2.324002 2.811647 2.625861 2.238037 2.358129 2.875695 2.329635 2.215183 2.335187 2.130321 2.058891 2.617409 2.708386 2.692701 2.471376 2.861151 2.572287 2.502775 2.807743 2.804256 2.815794 2.684513 2.879856 2.936358 2.909318 2.901808 2.919679 2.944419 2.888107 2.955072 2.929810 2.931537 3.018955 3.113408 2.916642 2.929897 2.761174 2.666966 2.736167 2.696977 2.563941 2.592894 2.591515 2.771701 2.773642 2.818084 2.825180 2.816770 2.985086 2.882593 3.012201 2.951022 3.216163 4.658817 5.161653 5.163794 57.408949 57.405824 57.403047 57.412339 57.406123 57.406179 57.407045 57.408155 57.400847 57.390611 57.395153 57.393490 57.398997 57.392453 57.378321 57.385350 105.854720 105.842968 105.844465 8.396582907455D+02 PT4304.100S 2018-03-23T04:00:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.480169 -0.419057 -0.210883 0.051427 -0.495483 0.373791 0.397489 -0.492185 -0.395754 -0.395999 -0.409104 -0.398403 0.157141 -0.228351 -0.245759 -0.259838 -0.230813 -0.242760 -0.243947 0.246509 0.217745 0.273290 0.274637 0.275451 0.243773 0.238874 0.290797 0.349822 0.230901 0.228781 0.230637 0.229515 0.233337 0.230849 0.373740 0.00000 -9.92107 -9.91492 -9.91269 -9.91233 -9.91205 -9.91187 -9.91103 -9.90816 -9.90651 -9.90609 -9.90502 -9.90474 -9.90458 -9.89940 -1.01489 -0.93722 -0.93438 -0.78632 -0.77489 -0.73669 -0.70249 -0.68048 -0.67531 -0.67197 -0.63717 -0.58736 -0.55592 -0.54767 -0.54032 -0.52971 -0.50976 -0.47704 -0.46185 -0.45060 -0.43798 -0.43168 -0.41369 -0.40997 -0.40585 -0.39584 -0.39000 -0.38564 -0.37785 -0.37303 -0.36929 -0.36099 -0.33537 -0.33409 -0.33009 -0.32296 -0.31766 -0.31311 -0.30422 -0.30218 -0.29527 -0.27747 -0.27512 -0.24544 -0.23405 -0.23246 -0.22421 -0.22218 -0.21545 -0.05066 -0.04968 -0.04449 -0.03851 -0.03239 0.03838 0.04578 0.07709 0.08631 0.09205 0.09634 0.10474 0.11043 0.12407 0.12804 0.13251 0.13545 0.13862 0.14383 0.14525 0.15251 0.16282 0.16811 0.17121 0.18382 0.18564 0.19243 0.19688 0.20662 0.21509 0.22273 0.23073 0.24435 0.24511 0.25699 0.26422 0.26693 0.27063 0.27932 0.28432 0.28747 0.29306 0.30942 0.32188 0.32363 0.33660 0.34469 0.34995 0.35103 0.35696 0.36121 0.36562 0.36674 0.37106 0.37239 0.39125 0.39645 0.40075 0.40652 0.41221 0.41817 0.42023 0.42521 0.42812 0.43234 0.43963 0.45640 0.46379 0.47272 0.48254 0.48749 0.49791 0.50341 0.50959 0.53214 0.54312 0.55485 0.58369 0.59588 0.60205 0.61002 0.61693 0.62263 0.62639 0.63506 0.63978 0.65067 0.65624 0.66991 0.68104 0.70412 0.72326 0.73371 0.76090 0.78133 0.80487 0.81260 0.82151 0.85483 0.87273 0.87828 0.90731 0.91580 0.92280 0.92615 0.94023 0.95185 0.97637 0.97920 0.98580 1.00580 1.03749 1.04198 1.06155 1.07070 1.08481 1.10816 1.11693 1.13048 1.15831 1.17456 1.19898 1.22946 1.24110 1.28320 1.30259 1.33351 1.37734 1.43207 1.46730 1.51412 1.52913 1.57012 1.69198 1.78127 22.29211 22.38286 22.42477 22.54590 22.55469 22.56179 22.56980 22.59938 22.64433 22.66065 22.67541 22.68281 22.69438 22.73372 22.77650 22.78614 41.45461 41.52673 41.56062 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13236 0.85941 0.94270 0.93600 1.30816 1.13126 0.99370 0.50767 0.35536 0.30412 1.13238 0.85935 0.95531 0.89108 0.99491 1.18893 1.25747 0.21640 0.41377 0.50441 1.13254 0.85917 0.97695 0.85386 1.30021 1.05460 1.02050 0.45791 0.22731 0.35689 1.17447 0.81364 0.73289 0.62873 0.89688 0.90737 0.70153 0.00540 0.10877 0.00332 1.17427 0.81414 0.72102 0.65944 0.84741 0.90453 0.91786 0.06200 0.16232 0.20520 1.17440 0.81384 0.74915 0.44388 0.89206 0.85868 0.83245 -0.13676 -0.07682 0.08407 1.17439 0.81390 0.75165 0.43673 0.78777 0.88204 0.91515 0.19176 -0.14598 -0.18639 1.17419 0.81413 0.72258 0.65992 0.85845 0.90200 0.94177 0.06604 0.13860 0.21002 1.17439 0.81399 0.75284 0.55113 0.91691 0.86799 0.82632 0.00430 0.21620 0.23564 1.17437 0.81401 0.75054 0.54755 0.78469 0.91975 0.91315 0.22887 0.11073 0.14242 1.17437 0.81400 0.74925 0.57578 0.93509 0.85813 0.82445 0.09335 0.18822 0.21985 1.17438 0.81403 0.75106 0.56187 0.76641 0.90384 0.94566 0.22067 0.02243 0.24514 1.17472 0.81388 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-0.000005497 -0.000006237 -0.000004990 0.000033626 -0.000017252 0.000015378 -0.000012126 0.000012865 -0.000000578 0.000005577 -0.000001445 -0.000008779 0.000005892 -0.000008391 0.000022350 -0.000001222 -0.000033219 -0.000032736 0.000022639 -0.000004050 -0.000006503 0.000002059 0.000012229 0.000003969 0.000008472 0.000008475 0.000003483 0.000004089 0.000000080 -0.000016881 -0.000009505 0.000001134 0.000028730 -0.000061110 0.000016104 0.000006374 0.000009893 0.000002997 -0.000005084 -0.000015055 0.000004441 -0.000008221 0.000004036 0.000004488 0.000001383 0.000005431 0.000005418 -0.000003719 -0.000006950 0.000012385 0.000010486 0.000005583 -0.000013358 0.000000536 -0.000001910 0.000002802 0.000001049 -0.000003127 -0.000004240 0.000004379 -0.000006889 -0.000003571 0.000003018 -0.000005643 -0.000004809 -0.000000767 0.000001247 0.000001833 -0.000001085 0.000000048 0.000002545 -0.000003683 -0.000001273 0.000008430 0.000002107 -0.000004974 -0.000002342 -0.000001864 -0.000014896 0.000002814 -0.000004134 0.000004133 0.000007442 0.000006819 0.000001374 -0.000000389 0.000003306 0.000001534 0.000007644 0.000002114 -0.000000471 -0.000004840 -0.000002977 0.000005920 0.000004998 0.000005401 0.000001664 -0.000003827 -0.000002762 0.000002345 -0.000010035 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,8,5,6,7,13,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:35OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s9;s10;s11;s12;s14s16;s15s17;s5;s5;s8;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000279118 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,8,5,6,7,13,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:35OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s9;s10;s11;s12;s14s16;s15s17;s5;s5;s8;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7266.inp" -scrdir="/scratch/" chk=000279118-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 000279118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000087 0.000026 0.043818 0.011592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.790810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1362.9321751773 222 520 222 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,8,5,6,7,13,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:35OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s9;s10;s11;s12;s14s16;s15s17;s5;s5;s8;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149333 0.000000 4.850702 2.319369 0.000000 1.492584 4.973280 4.409874 0.000000 2.469849 3.766459 2.891563 1.555673 0.000000 2.458447 6.308871 5.315803 1.543091 2.581856 0.000000 2.421755 5.257586 5.224980 1.540507 2.542219 2.540832 0.000000 2.934581 2.406496 2.480539 2.567453 1.537497 3.946536 3.019358 0.000000 2.943991 7.500092 6.672352 2.539503 3.888776 1.421460 3.083702 5.099637 0.000000 3.755775 5.825735 5.690347 2.555035 3.191042 3.056912 1.418175 3.785586 3.604362 0.000000 3.617213 6.642789 5.199887 2.608036 2.942226 1.416655 3.664423 4.474630 2.441139 3.828288 0.000000 2.707272 5.476007 5.953794 2.578920 3.550825 3.690055 1.415077 3.510944 3.904666 2.442981 4.954612 0.000000 4.248648 1.404437 1.252397 3.907815 2.531392 5.101177 4.474420 1.512213 6.371048 5.049321 5.308233 4.993510 0.000000 4.264269 8.751659 7.699269 3.851227 5.041031 2.461872 4.404235 6.372463 1.409266 4.674427 2.823713 5.253726 7.548933 0.000000 4.871778 6.516847 6.740040 3.860272 4.466656 4.395404 2.457330 4.761387 4.707803 1.411478 5.185422 2.824804 5.979609 5.696243 0.000000 4.757500 8.033212 6.468277 3.899270 4.355511 2.459265 4.830927 5.887936 2.817939 4.850178 1.415242 6.077778 6.680029 2.442556 6.097867 0.000000 4.118294 6.210371 6.967575 3.876292 4.732298 4.856299 2.453960 4.549077 4.939211 2.819189 6.064576 1.414309 5.936285 6.177958 2.442679 7.112552 0.000000 5.024253 8.991224 7.616352 4.390126 5.234456 2.848461 5.137062 6.710219 2.448166 5.213994 2.452373 6.208683 7.687036 1.416093 6.327673 1.411626 7.167704 0.000000 5.022183 6.695952 7.320741 4.383060 5.111267 5.149080 2.843079 5.089996 5.285395 2.449686 6.167685 2.453444 6.379055 6.378642 1.415039 7.128663 1.413116 7.227177 0.000000 2.746153 4.038272 2.631758 2.190080 1.106492 2.792646 3.499708 2.167557 4.115781 4.186465 2.824756 4.473242 2.680769 5.111381 5.515227 4.145910 5.738079 5.128750 6.180679 0.000000 3.432250 4.066886 3.020048 2.191184 1.105756 2.844045 2.808049 2.171070 4.206876 2.930276 2.855994 4.010398 2.849154 5.219650 4.171591 4.209356 4.991624 5.225918 5.063095 1.776768 0.000000 3.428458 2.561593 3.228374 2.910827 2.203565 4.344843 2.765883 1.104695 5.397005 3.329692 4.982611 3.082743 2.139113 6.709847 4.042578 6.384826 3.844649 7.137172 4.269683 3.098507 2.498913 0.000000 2.489214 2.713627 3.119954 2.727977 2.178434 4.174025 3.234885 1.108132 5.138321 4.306225 4.910430 3.369320 2.135977 6.462844 5.236486 6.287374 4.500651 6.959194 5.322652 2.588215 3.085166 1.764058 0.000000 2.738225 7.562754 7.053599 2.699679 4.224789 2.172593 2.890846 5.180765 1.095521 3.619934 3.429670 3.321877 6.573278 2.178870 4.529117 3.913418 4.291467 3.443485 4.819395 4.591194 4.679545 5.365378 5.051032 0.000000 4.161852 6.058234 5.533546 2.747065 3.134468 2.841557 2.181562 4.037648 3.572069 1.097000 3.213858 3.438008 5.120574 4.433422 2.174588 4.150037 3.915991 4.683887 3.441120 3.992408 2.574306 3.754143 4.724390 3.903025 0.000000 3.943795 6.006013 4.354419 2.846549 2.563325 2.186967 3.946101 4.064181 3.441618 4.037680 1.094449 5.280572 4.634600 3.917972 5.404604 2.166998 6.387552 3.434525 6.446120 2.306988 2.267938 4.637196 4.665816 4.344288 3.331809 0.000000 2.281005 5.428199 5.985417 2.770289 3.740290 3.947486 2.165934 3.548119 4.090498 3.428888 5.271219 1.093118 5.001627 5.463476 3.917843 6.399094 2.186246 6.485668 3.447906 4.492272 4.448893 3.338823 3.066761 3.398922 4.334670 5.614441 0.000000 0.990903 5.517413 4.892002 2.025045 2.757913 2.507096 3.270654 3.409228 2.982840 4.503680 3.438024 3.686273 4.506389 4.114802 5.713170 4.459115 5.094279 4.742346 5.962319 2.629619 3.738683 4.115250 2.961331 2.983789 4.733041 3.775280 3.226840 0.000000 4.942201 9.665980 8.721192 4.713147 6.015132 3.451822 5.095492 7.269768 2.173794 5.375190 3.919532 5.746511 8.510107 1.095832 6.232232 3.437025 6.551916 2.181449 6.777623 6.119406 6.238748 7.556512 7.271116 2.509061 5.247493 5.013802 5.906456 4.815409 0.000000 5.862020 7.186261 7.320619 4.729231 5.203035 5.076234 3.447408 5.566155 5.391848 2.174925 5.658467 3.920700 6.652732 6.207054 1.095923 6.440172 3.437784 6.693610 2.181042 6.222122 4.710105 4.827810 6.160720 5.331623 2.499088 5.826955 5.013701 6.654486 6.729809 0.000000 5.685488 8.482193 6.708672 4.781804 4.970659 3.447786 5.741828 6.500819 3.913769 5.645530 2.176622 7.044567 7.099362 3.437760 6.875552 1.095844 8.063564 2.177453 7.997620 4.639904 4.686654 7.036469 6.990303 5.009231 4.817925 2.485403 7.390353 5.331132 4.345780 7.109610 0.000000 4.723985 6.682185 7.687806 4.752851 5.604322 5.776871 3.443456 5.238370 5.751104 3.915225 7.045042 2.175768 6.580452 6.982054 3.437733 8.084273 1.096052 8.063410 2.178636 6.570152 5.961707 4.528022 5.018374 4.972739 5.012002 7.388030 2.516265 5.691224 7.253747 4.346458 9.063866 0.000000 6.078999 10.047146 8.588744 5.485746 6.300297 3.944214 6.195197 7.789444 3.441963 6.194297 3.445888 7.243237 8.725073 2.184151 7.234025 2.179723 8.148250 1.095753 8.151689 6.143332 6.246620 8.221409 8.042398 4.350989 5.620516 4.337008 7.521890 5.748808 2.516685 7.513087 2.511625 9.028932 0.000000 6.082677 7.469758 8.249804 5.478862 6.166488 6.209391 3.938925 6.058548 6.272579 3.443195 7.200046 3.447285 7.279484 7.293616 2.182534 8.106764 2.182099 8.154620 1.095846 7.247487 6.066245 5.160865 6.288204 5.767557 4.346039 7.475563 4.356350 7.031569 7.611453 2.515295 8.956495 2.514234 9.031674 0.000000 6.000276 0.995964 2.386082 5.808544 4.489528 7.061779 6.182407 3.271399 8.307416 6.687584 7.253777 6.462135 1.968192 9.510032 7.390507 8.608954 7.191532 9.648861 7.627260 4.601492 4.701459 3.501347 3.599506 8.437042 6.827203 6.517696 6.410341 6.273255 10.457648 7.996440 8.960091 7.662991 10.679160 8.378744 0.000000 C16H16O3 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,8,5,6,7,13,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:35OOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s2s3s8;s9;s10;s11;s12;s14s16;s15s17;s5;s5;s8;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4242585 0.2853171 0.1991619 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= 10731 NPrTT= 55062 LenC2= 9679 LenP2D= 31650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.83D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.537206388824 -843.552080136701 -0.014873747877 -843.773609291522 -0.221529154821 -843.485229138847 0.288380152675 -843.863427377116 -0.378198238269 -843.889891956923 -0.026464579807 -843.891961233594 -0.002069276670 -843.892066812056 -0.000105578463 -843.892074296060 -0.000007484004 -843.892229073594 -0.000154777534 -843.892228427418 0.000000646176 -843.892229468208 -0.000001040789 -843.892229548279 -0.000000080071 -843.892229574169 -0.000000025891 -843.892229581585 -0.000000007416 -843.892229581952 -0.000000000367 -843.892229581971 -0.000000000019 -843.892229581979 -0.000000000008 -843.892229582 18 8.396584999154e+02 -4.693791907427e+03 1.647309002752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922890. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 3.15D+02 7.25D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 9.89D+01 2.89D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.50D-01 5.45D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.03D-04 1.19D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 4.35D-08 1.50D-05. 7 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.83D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.34D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.280 -19.750 191.746 -8.176 15.975 141.118 297.517 -42.843 357.233 -27.844 59.371 296.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2917.400S 2018-03-23T04:12:19.000+01:00 -18.80864 -18.76789 -18.76654 -10.03761 -9.97631 -9.92107 -9.91491 -9.91269 -9.91232 -9.91205 -9.91187 -9.91103 -9.90816 -9.90651 -9.90609 -9.90502 -9.90473 -9.90457 -9.89939 -1.01489 -0.93722 -0.93438 -0.78632 -0.77489 -0.73669 -0.70249 -0.68048 -0.67531 -0.67196 -0.63717 -0.58736 -0.55592 -0.54766 -0.54032 -0.52971 -0.50975 -0.47704 -0.46184 -0.45060 -0.43798 -0.43168 -0.41369 -0.40997 -0.40585 -0.39584 -0.39000 -0.38564 -0.37785 -0.37303 -0.36929 -0.36099 -0.33536 -0.33409 -0.33009 -0.32295 -0.31765 -0.31311 -0.30421 -0.30218 -0.29527 -0.27747 -0.27511 -0.24543 -0.23405 -0.23245 -0.22420 -0.22218 -0.21545 -0.05066 -0.04968 -0.04449 -0.03850 -0.03238 0.03838 0.04578 0.07709 0.08632 0.09206 0.09634 0.10474 0.11043 0.12408 0.12804 0.13252 0.13545 0.13862 0.14384 0.14525 0.15252 0.16282 0.16813 0.17122 0.18382 0.18565 0.19243 0.19690 0.20665 0.21510 0.22274 0.23074 0.24435 0.24513 0.25701 0.26422 0.26697 0.27065 0.27932 0.28433 0.28747 0.29307 0.30944 0.32190 0.32364 0.33661 0.34471 0.34996 0.35103 0.35697 0.36122 0.36563 0.36676 0.37107 0.37238 0.39128 0.39648 0.40077 0.40653 0.41222 0.41817 0.42024 0.42522 0.42812 0.43234 0.43964 0.45640 0.46380 0.47273 0.48255 0.48750 0.49791 0.50340 0.50960 0.53216 0.54312 0.55484 0.58370 0.59589 0.60206 0.61003 0.61693 0.62263 0.62639 0.63505 0.63979 0.65068 0.65626 0.66993 0.68105 0.70412 0.72326 0.73372 0.76089 0.78133 0.80489 0.81260 0.82152 0.85483 0.87274 0.87828 0.90730 0.91580 0.92281 0.92616 0.94024 0.95186 0.97637 0.97921 0.98582 1.00580 1.03749 1.04200 1.06155 1.07071 1.08482 1.10816 1.11693 1.13048 1.15832 1.17456 1.19898 1.22946 1.24111 1.28321 1.30260 1.33351 1.37734 1.43208 1.46731 1.51413 1.52914 1.57013 1.69199 1.78128 22.29212 22.38286 22.42478 22.54590 22.55469 22.56180 22.56980 22.59938 22.64433 22.66065 22.67542 22.68282 22.69439 22.73373 22.77650 22.78614 41.45461 41.52673 41.56063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.470780 -0.414035 -0.239955 0.027194 -0.468228 0.364924 0.379035 -0.487688 -0.359644 -0.386104 -0.432401 -0.405451 0.166743 -0.229344 -0.236212 -0.241291 -0.224925 -0.241075 -0.244297 0.235579 0.221675 0.274371 0.273604 0.264519 0.240532 0.256136 0.288536 0.348875 0.227992 0.225235 0.227607 0.225336 0.230478 0.227354 0.375705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.121905 -0.038330 -0.239955 0.027194 -0.010973 0.364924 0.379035 0.060287 -0.095125 -0.145572 -0.176265 -0.116916 0.166743 -0.001352 -0.010977 -0.013684 0.000410 -0.010596 -0.016943 0.00000 3.77774830e-01 8.09134201e-02 -6.12636462e-02 1.86280339e+02 -1.97500125e+01 1.91745625e+02 -8.17619291e+00 1.59754354e+01 1.41118064e+02 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