Gaussian 09 GINC-KIMIK2075 CBGUSER 000285301 EM64L-G09RevD.01 29-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 260.15749999999986 0 1 AuxInfo=1/0/N:11,8,6,18,19,15,16,7,9,10,12,13,17,14,20,4,5,1,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,17.1/rA:42OOOOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13618.inp" -scrdir="/scratch/" chk=000285301.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285301 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 7 9 10 12 13 14 20 42 20 7 8 21 22 23 24 11 25 26 10 27 28 29 30 31 32 33 13 34 35 36 37 15 16 18 38 19 39 18 19 20 40 41 1.453 1.4451 1.4509 1.4466 1.4524 1.3723 1.3849 0.9934 1.2131 1.5277 1.5332 1.106 1.1124 1.1034 1.1025 1.5247 1.1174 1.1067 1.5288 1.1024 1.1076 1.1084 1.1012 1.0937 1.1024 1.0956 1.5277 1.104 1.105 1.1071 1.1074 1.4023 1.4135 1.3914 1.0949 1.3865 1.0878 1.4069 1.411 1.4654 1.1064 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 10 13 20 7 7 7 8 8 21 1 1 1 6 6 23 6 6 6 11 11 25 1 1 1 10 10 27 2 2 2 9 9 29 8 8 8 31 31 32 2 2 2 13 13 34 3 3 3 12 12 36 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 12 14 42 8 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 15 16 16 18 38 38 19 39 39 19 20 20 17 40 40 17 41 41 5 17 17 113.8544 114.4929 119.738 111.9212 112.4478 109.9437 108.495 110.249 109.548 105.9322 103.7273 108.4526 109.2264 112.188 113.2455 109.7191 111.9938 109.3286 110.2918 109.322 109.8645 105.848 103.5874 109.2034 110.0641 112.7006 111.0779 110.0146 103.4092 110.0568 108.6429 110.9174 113.1092 110.4503 112.1067 110.5822 111.8966 107.8078 107.7774 106.4081 103.8575 107.3991 111.4029 112.6147 111.657 109.7221 111.2997 100.2534 110.1635 112.8746 111.5797 110.1397 125.566 112.4261 122.0042 118.4892 121.4252 120.0784 118.6151 119.5542 121.8305 120.0689 118.7723 121.1584 120.5325 119.8443 119.6205 120.2843 120.4783 119.2373 118.1754 111.8392 129.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 12 12 12 10 10 10 14 14 14 13 13 42 42 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 2 2 2 34 34 34 35 35 35 3 3 16 16 3 3 15 15 14 14 38 38 14 14 39 39 19 19 20 20 18 18 20 20 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 6 23 24 10 27 28 9 29 30 13 34 35 12 36 37 15 16 5 17 1 23 24 1 23 24 1 23 24 11 25 26 11 25 26 11 25 26 31 32 33 31 32 33 31 32 33 2 29 30 2 29 30 2 29 30 3 36 37 3 36 37 3 36 37 18 38 18 38 19 39 19 39 17 40 17 40 17 41 17 41 15 40 15 40 16 41 16 41 4 5 4 5 -177.5244 63.0475 -56.4957 175.6449 -64.05 56.8175 171.9279 53.3885 -67.6572 -154.9515 85.5531 -34.6229 -75.0961 165.2665 49.2159 6.7964 -173.898 -0.0442 179.7324 88.4542 -154.705 -29.831 -148.2967 -31.456 93.4181 -32.8742 83.9666 -151.1594 -175.7351 -54.4142 61.5774 61.1868 -177.4923 -61.5007 -55.0103 66.3107 -177.6978 -68.6536 171.0063 52.5734 170.0217 49.6815 -68.7514 54.2762 -66.0639 175.5032 -119.6887 -1.748 122.9868 122.4124 -119.6469 5.0878 -1.5627 116.378 -118.8872 118.1882 -129.9823 -5.3205 -125.9371 -14.1076 110.5543 -1.9684 109.861 -125.4771 179.3543 0.3284 0.1112 -178.9146 -179.8339 0.3569 -0.5 179.6908 0.5734 -178.8323 179.6128 0.2071 0.2032 -179.7281 -179.9921 0.0766 -0.8671 178.5398 178.911 -1.682 0.4664 -179.6015 -179.3063 0.6258 176.4152 -3.8418 -3.8092 175.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11911 LenP2D= 37321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.54D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00268 0.00316 0.00340 0.00449 0.00689 0.00846 0.01086 0.01133 0.01501 0.01629 0.01765 0.01895 0.02000 0.02047 0.02075 0.02109 0.02117 0.02124 0.02154 0.02615 0.03408 0.03540 0.03801 0.04772 0.04854 0.05013 0.05229 0.05364 0.05525 0.05589 0.05666 0.05736 0.05870 0.05929 0.05949 0.06041 0.06427 0.08382 0.08507 0.09119 0.10961 0.11010 0.11134 0.11237 0.11799 0.12230 0.12596 0.13549 0.13629 0.13646 0.13976 0.14743 0.15401 0.15847 0.15923 0.15999 0.16014 0.16036 0.16065 0.16312 0.20731 0.21465 0.21989 0.22031 0.22276 0.22384 0.22608 0.23262 0.23409 0.24492 0.24984 0.24990 0.25312 0.25616 0.26786 0.28607 0.29523 0.29665 0.29950 0.30799 0.31776 0.32328 0.32724 0.32780 0.32862 0.32920 0.32967 0.32982 0.33069 0.33081 0.33248 0.33272 0.33370 0.33474 0.33509 0.33764 0.33787 0.34270 0.34305 0.34607 0.34956 0.35144 0.36375 0.37683 0.37805 0.38631 0.39178 0.39257 0.40624 0.42007 0.44200 0.44507 0.45652 0.47867 0.48429 0.49196 0.50827 0.88519 1.37412 RFO step: Lambda=-2.94622881D-08. 1 2 3 0.00181967 0.00000320 0.00000000 0.00000078 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.78411 2.76105 2.77684 2.77086 2.78989 2.64763 2.66434 1.87917 2.37909 2.89544 2.91872 2.09707 2.09356 2.10581 2.10553 2.91594 2.08859 2.09852 2.87546 2.10639 2.10222 2.09812 2.10423 2.09252 2.08790 2.09175 2.89929 2.10451 2.09975 2.08336 2.09191 2.68129 2.68481 2.65882 2.06798 2.65073 2.06734 2.68171 2.68868 2.79236 2.06749 2.06610 1.95669 1.96022 2.10472 1.88693 1.97570 1.88793 1.89937 1.91687 1.91437 1.86623 1.88877 1.91068 1.91059 1.93471 1.93132 1.88774 1.97608 1.89007 1.90273 1.91946 1.90954 1.86241 1.89846 1.91897 1.93880 1.90758 1.91083 1.88902 1.90114 1.92727 1.90894 1.91402 1.91257 1.89986 1.94051 1.93451 1.93614 1.88692 1.87836 1.88518 1.90257 1.90500 1.94467 1.91078 1.91337 1.88722 1.99662 1.79220 1.93573 1.91497 1.91349 1.90620 2.17526 1.99979 2.10810 2.07207 2.10741 2.10205 2.09159 2.07051 2.12106 2.08279 2.06708 2.13317 2.11507 2.09870 2.06934 2.09666 2.10427 2.08225 2.10695 1.96986 2.20637 3.10201 0.99156 -1.07490 3.09884 -1.09608 0.99449 -3.05838 1.12193 -0.96840 -3.11292 1.08396 -0.99900 -1.50570 2.70389 0.66950 0.25133 -2.90021 0.00151 -3.13583 1.08441 -3.10331 -1.00891 -3.07046 -0.97499 1.11940 -1.04890 1.04656 3.14096 3.12051 -1.02929 0.99069 1.00847 -3.14132 -1.12134 -1.03775 1.09564 3.11562 -1.04083 -3.14016 1.04879 3.12544 1.02611 -1.06812 1.08517 -1.01415 -3.10839 -1.38178 0.72922 2.81368 2.80606 -1.36612 0.71834 0.73973 2.85074 -1.34799 1.74140 -2.53894 -0.44555 -2.45906 -0.45621 1.63717 -0.39152 1.61133 -2.57846 -3.13739 0.06574 0.01474 -3.06532 3.14150 0.00658 -0.00963 3.13864 -0.00933 -3.13708 3.07093 -0.05682 -0.00113 -3.13920 3.13359 -0.00448 -0.00114 3.12684 -3.12490 0.00307 0.00646 -3.13861 3.12952 -0.01555 -3.11630 0.02984 0.04367 -3.09338 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 -0.00003 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -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 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00002 -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 0.00003 -0.00003 0.00005 -0.00001 -0.00002 0.00004 -0.00004 -0.00004 0.00005 0.00002 0.00001 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-0.00056 -0.00050 -0.00053 -0.00054 -0.00055 -0.00058 -0.00059 0.00002 0.00009 0.00002 0.00008 -0.00001 0.00006 0.00000 0.00006 -0.00002 -0.00004 -0.00008 -0.00010 -0.00001 0.00002 -0.00008 -0.00005 0.00000 0.00002 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00005 0.00000 -0.00002 0.00003 -0.00006 -0.00005 0.00002 0.00002 0.00005 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00007 -0.00005 -0.00002 -0.00005 -0.00003 0.00002 0.00007 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00002 0.00005 -0.00005 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00009 -0.00002 -0.00008 0.00002 -0.00006 0.00004 -0.00004 0.00003 0.00001 -0.00002 0.00005 -0.00005 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00012 0.00008 0.00005 0.00068 0.00071 0.00067 -0.00048 -0.00048 -0.00046 0.00061 0.00054 0.00055 -0.00065 -0.00063 -0.00060 0.00043 0.00041 0.00007 0.00006 -0.00010 -0.00006 -0.00004 -0.00006 -0.00002 0.00000 -0.00007 -0.00002 -0.00001 0.00025 0.00018 0.00022 0.00027 0.00019 0.00023 0.00023 0.00016 0.00020 0.00006 0.00003 0.00007 0.00009 0.00007 0.00011 0.00011 0.00008 0.00012 -0.00024 -0.00026 -0.00030 -0.00029 -0.00030 -0.00034 -0.00023 -0.00024 -0.00028 -0.00057 -0.00056 -0.00060 -0.00052 -0.00051 -0.00055 -0.00049 -0.00049 -0.00052 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00007 0.00005 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00024 0.00023 0.00026 0.00025 0.00006 -0.00005 -0.00006 0.00003 0.00003 0.00006 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00005 -0.00010 0.00000 -0.00003 -0.00007 0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00005 0.00004 0.00007 0.00003 0.00002 -0.00007 0.00000 -0.00005 0.00007 0.00000 0.00003 0.00001 -0.00006 -0.00004 0.00001 -0.00008 -0.00002 0.00000 0.00002 0.00008 0.00015 -0.00002 -0.00008 0.00000 -0.00007 0.00002 -0.00001 0.00003 0.00002 -0.00008 0.00007 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00006 -0.00006 0.00081 0.00078 0.00075 -0.00038 -0.00043 -0.00040 0.00090 0.00083 0.00087 -0.00122 -0.00114 -0.00113 0.00071 0.00070 0.00004 0.00002 0.00014 0.00012 0.00016 0.00014 0.00013 0.00016 0.00016 0.00014 0.00018 0.00035 0.00033 0.00038 0.00036 0.00034 0.00039 0.00030 0.00028 0.00033 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00000 0.00003 0.00007 -0.00001 -0.00001 0.00004 -0.00004 0.00010 0.00014 0.00006 -0.00109 -0.00111 -0.00116 -0.00102 -0.00104 -0.00109 -0.00104 -0.00107 -0.00111 0.00000 0.00010 0.00001 0.00011 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00011 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00004 -0.00001 -0.00001 -0.00005 -0.00006 0.00022 0.00019 0.00026 0.00023 2.78417 2.76100 2.77678 2.77089 2.78992 2.64770 2.66435 1.87917 2.37911 2.89542 2.91874 2.09706 2.09356 2.10581 2.10553 2.91595 2.08859 2.09851 2.87545 2.10640 2.10224 2.09814 2.10425 2.09252 2.08790 2.09174 2.89924 2.10452 2.09974 2.08337 2.09190 2.68129 2.68479 2.65882 2.06797 2.65074 2.06734 2.68172 2.68867 2.79234 2.06751 2.06610 1.95664 1.96012 2.10472 1.88690 1.97564 1.88794 1.89934 1.91690 1.91440 1.86625 1.88874 1.91066 1.91059 1.93475 1.93131 1.88775 1.97611 1.89007 1.90275 1.91944 1.90949 1.86245 1.89853 1.91900 1.93882 1.90751 1.91083 1.88897 1.90121 1.92727 1.90897 1.91403 1.91251 1.89982 1.94052 1.93443 1.93612 1.88692 1.87838 1.88526 1.90272 1.90498 1.94459 1.91078 1.91330 1.88724 1.99661 1.79222 1.93575 1.91489 1.91356 1.90617 2.17526 1.99978 2.10811 2.07207 2.10738 2.10208 2.09158 2.07053 2.12105 2.08279 2.06710 2.13315 2.11506 2.09872 2.06932 2.09666 2.10426 2.08226 2.10694 1.96987 2.20637 3.10197 0.99150 -1.07496 3.09965 -1.09530 0.99524 -3.05876 1.12150 -0.96880 -3.11201 1.08478 -0.99814 -1.50692 2.70275 0.66838 0.25204 -2.89952 0.00156 -3.13581 1.08455 -3.10318 -1.00875 -3.07032 -0.97487 1.11957 -1.04875 1.04670 3.14114 3.12086 -1.02895 0.99108 1.00884 -3.14098 -1.12095 -1.03745 1.09592 3.11595 -1.04085 -3.14013 1.04878 3.12542 1.02615 -1.06813 1.08516 -1.01412 -3.10839 -1.38175 0.72930 2.81367 2.80605 -1.36608 0.71829 0.73983 2.85088 -1.34793 1.74031 -2.54005 -0.44671 -2.46008 -0.45726 1.63608 -0.39256 1.61027 -2.57958 -3.13739 0.06583 0.01475 -3.06521 3.14150 0.00660 -0.00964 3.13865 -0.00934 -3.13708 3.07082 -0.05692 -0.00112 -3.13919 3.13358 -0.00448 -0.00113 3.12683 -3.12485 0.00311 0.00645 -3.13863 3.12947 -0.01561 -3.11608 0.03002 0.04393 -3.09316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.008056 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.749665e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 7 9 10 12 13 14 20 42 20 7 8 21 22 23 24 11 25 26 10 27 28 29 30 31 32 33 13 34 35 36 37 15 16 18 38 19 39 18 19 20 40 41 1.4733 1.4611 1.4694 1.4663 1.4763 1.4011 1.4099 0.9944 1.259 1.5322 1.5445 1.1097 1.1079 1.1143 1.1142 1.543 1.1052 1.1105 1.5216 1.1147 1.1124 1.1103 1.1135 1.1073 1.1049 1.1069 1.5342 1.1137 1.1111 1.1025 1.107 1.4189 1.4207 1.407 1.0943 1.4027 1.094 1.4191 1.4228 1.4777 1.0941 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 10 13 20 7 7 7 8 8 21 1 1 1 6 6 23 6 6 6 11 11 25 1 1 1 10 10 27 2 2 2 9 9 29 8 8 8 31 31 32 2 2 2 13 13 34 3 3 3 12 12 36 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 12 14 42 8 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 15 16 16 18 38 38 19 39 39 19 20 20 17 40 40 17 41 41 5 17 17 112.1099 112.3124 120.5915 108.1131 113.1995 108.1702 108.8256 109.8283 109.6853 106.9271 108.2184 109.474 109.4686 110.8504 110.6562 108.1594 113.221 108.2929 109.0185 109.9772 109.4085 106.7083 108.7739 109.9491 111.0849 109.2965 109.4825 108.2327 108.9273 110.4243 109.3743 109.6655 109.5823 108.8538 111.1831 110.8393 110.9328 108.1124 107.6222 108.0129 109.009 109.1485 111.4213 109.4796 109.6278 108.1299 114.3981 102.6854 110.909 109.7199 109.6349 109.2174 124.6332 114.5793 120.785 118.721 120.7456 120.4386 119.8394 118.6316 121.5279 119.3352 118.4352 122.2214 121.1844 120.2464 118.5646 120.1299 120.5658 119.304 120.7195 112.8646 126.4154 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 7 7 7 12 12 12 10 10 10 14 14 14 13 13 42 42 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 2 2 2 34 34 34 35 35 35 3 3 16 16 3 3 15 15 14 14 38 38 14 14 39 39 19 19 20 20 18 18 20 20 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 6 23 24 10 27 28 9 29 30 13 34 35 12 36 37 15 16 5 17 1 23 24 1 23 24 1 23 24 11 25 26 11 25 26 11 25 26 31 32 33 31 32 33 31 32 33 2 29 30 2 29 30 2 29 30 3 36 37 3 36 37 3 36 37 18 38 18 38 19 39 19 39 17 40 17 40 17 41 17 41 15 40 15 40 16 41 16 41 4 5 4 177.7321 56.8124 -61.5874 177.5506 -62.8005 56.9801 -175.2324 64.282 -55.4854 -178.3569 62.1062 -57.2387 -86.2702 154.9218 38.3597 14.4003 -166.17 0.0867 -179.6699 62.1324 -177.8063 -57.8061 -175.9244 -55.863 64.1371 -60.0977 59.9636 179.9638 178.7921 -58.9738 56.7626 57.7813 -179.9846 -64.2481 -59.4587 62.7755 178.5119 -59.6354 -179.9179 60.0911 179.0744 58.7919 -61.199 62.1758 -58.1067 -178.0976 -79.1701 41.7815 161.212 160.7755 -78.2729 41.1576 42.3836 163.3352 -77.2343 99.7748 -145.4704 -25.5281 -140.894 -26.1392 93.8031 -22.4322 92.3226 -147.7351 -179.7591 3.7663 0.8446 -175.63 179.9946 0.377 -0.5516 179.8308 -0.5345 -179.7413 175.9512 -3.2556 -0.0646 -179.8629 179.5416 -0.2567 -0.0654 179.1545 -179.0438 0.176 0.3699 -179.8293 179.308 -0.8911 -178.5506 1.7094 2.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.663937 5.866564 5.344044 5.438725 4.383822 3.287155 4.053082 4.842580 3.686467 3.656216 4.276519 6.208214 5.216154 5.727535 3.872203 3.265055 3.784468 2.359786 0.000000 7.418438 5.636861 2.547159 4.852778 5.862684 8.567899 8.533869 7.505669 7.712030 6.787943 7.987529 4.985410 4.002958 2.169070 3.447295 1.093989 3.450970 3.915805 2.183863 4.718827 9.558024 8.692653 9.486660 8.619250 6.497813 7.591106 8.723559 7.873412 6.608335 7.448947 9.027312 7.442927 8.111293 5.872987 4.724841 4.340316 4.425038 4.349426 0.000000 4.267901 4.551484 4.660030 4.053859 2.577290 4.319878 4.637957 2.949899 5.175665 5.339320 3.533514 5.328375 5.058941 3.429702 2.174260 3.916089 2.166930 1.094071 3.436713 2.667402 5.058451 4.850728 5.748643 4.511551 2.349735 2.722257 6.199304 5.147302 5.409986 6.389412 4.390025 3.060355 4.154953 6.362481 5.503732 6.098805 4.646059 2.513069 5.009772 0.000000 7.791370 6.897270 4.546800 2.423620 4.019798 8.211904 8.596334 6.877003 8.490151 7.938740 6.899524 6.714238 5.881465 3.439604 3.938178 2.173186 2.177714 3.440603 1.093333 2.761817 9.055975 8.362021 9.643905 8.671851 6.052450 6.956993 9.526625 8.649153 7.698826 8.824651 7.856762 6.098889 7.047164 7.751723 6.473902 6.486010 5.994131 5.030857 2.530775 4.332999 0.000000 8.507874 8.715875 7.343586 0.994412 2.366167 7.921819 8.789537 6.420114 9.584707 9.540079 5.771643 9.035252 8.420767 5.986175 5.691794 5.177538 3.252627 4.439164 3.775401 1.961751 8.434367 8.142361 9.847033 8.815124 6.067148 6.438763 10.555505 9.699036 9.311598 10.590146 6.408882 4.706384 6.014055 10.136254 8.885210 9.237257 8.250326 6.608571 5.844613 4.585341 3.389588 0.000000 0.3089438 0.2338391 0.1367208 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11769 LenP2D= 36488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.58D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.269716704221 -959.314021596234 -0.044304892012 -959.547571333954 -0.233549737720 -959.420923107650 0.126648226304 -959.638014566100 -0.217091458451 -959.647968889703 -0.009954323603 -959.648507883838 -0.000538994134 -959.648646885443 -0.000139001605 -959.648656252215 -0.000009366772 -959.648696255116 -0.000040002901 -959.648698648847 -0.000002393731 -959.648697759374 0.000000889474 -959.648699060851 -0.000001301477 -959.648699117950 -0.000000057099 -959.648699120890 -0.000000002940 -959.648699121060 -0.000000000170 -959.648699121150 -0.000000000090 -959.648699121 17 9.560597916219e+02 -5.452504811946e+03 1.932330254079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.38547969e-01 -1.04709582e+00 -1.77296568e-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 36 37 38 39 40 41 42 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005894334 0.002797280 -0.005725574 -0.001680814 0.002874351 0.006875799 -0.007148101 -0.010619578 -0.002711501 -0.026275578 -0.004670373 -0.016750559 0.040929163 0.044475623 0.033808172 0.003570449 0.005035341 0.004847559 0.003469206 0.003974817 -0.011717210 -0.002571083 -0.004313678 -0.001877131 0.002393265 0.005863003 -0.010809432 0.004071179 -0.008161258 0.010315006 -0.013256546 0.003550693 0.001349735 0.005331201 -0.006025084 0.009460095 -0.009370518 -0.017318492 -0.005651949 -0.010249427 -0.003271114 -0.006810319 0.011464466 -0.003478885 0.005909639 0.000541641 0.001989311 0.000148134 0.002651205 0.005413440 0.002174784 0.004304926 0.012839761 0.005381111 -0.012092706 0.003843740 -0.005908890 -0.028202171 -0.029203102 -0.022109871 -0.000914679 0.002513590 0.002095611 0.000603524 -0.002036772 0.004034211 0.005606881 0.001431618 0.004162492 -0.001752676 0.002001122 0.006964906 0.009960430 0.008744671 0.003288215 0.000581700 0.000129088 0.001786369 0.005729278 -0.003224671 0.002717975 0.000515569 -0.005386477 -0.000217946 0.002990428 0.002714035 0.000852070 0.005749728 0.000108430 -0.004500895 0.005675470 0.006279853 0.003404382 0.000367649 0.000322906 0.000066014 0.002653646 -0.001196479 -0.006873349 -0.002211726 -0.004499033 -0.005021912 -0.002864859 -0.000271370 -0.002623120 0.006401366 0.001132158 0.003732431 0.004674552 -0.001187536 -0.001518294 -0.000843134 -0.000996838 -0.000612503 -0.001057660 -0.003478939 -0.000921634 -0.009683960 -0.008008349 -0.004526653 0.001314357 0.000361988 0.000877785 0.004518693 -0.001048792 0.002636248 0.044475623 0.009504590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.676224483192 -959.676242484065 -0.000018000873 -959.676242499188 -0.000000015123 -959.676242558192 -0.000000059003 -959.676242587292 -0.000000029100 -959.676242590692 -0.000000003400 -959.676242591041 -0.000000000350 -959.676242591042 -0.000000000001 -959.676242591030 0.000000000012 -959.676242591 9 9.550510706928e+02 -5.368107316623e+03 1.890854206962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797917 -18.797107 -18.775317 -18.757958 -18.751553 -10.024799 -9.970996 -9.965904 -9.960016 -9.954398 -9.948815 -9.937193 -9.915857 -9.911388 -9.909393 -9.905731 -9.900796 -9.884529 -9.873394 -9.860146 -1.001486 -0.972871 -0.946607 -0.926594 -0.919822 -0.781130 -0.725728 -0.709177 -0.689773 -0.680671 -0.665329 -0.631539 -0.599934 -0.573927 -0.557031 -0.548461 -0.544993 -0.520434 -0.503476 -0.485471 -0.465896 -0.462686 -0.450894 -0.431782 -0.421798 -0.411650 -0.405567 -0.400345 -0.390991 -0.389482 -0.385835 -0.382087 -0.378722 -0.373443 -0.359460 -0.355745 -0.349480 -0.346809 -0.335032 -0.325353 -0.321387 -0.311475 -0.310399 -0.290412 -0.285411 -0.278167 -0.275309 -0.273735 -0.267826 -0.261968 -0.256420 -0.229589 -0.222336 -0.220271 -0.201321 -0.199242 -0.074815 -0.038458 0.016317 0.036878 0.048209 0.049813 0.060176 0.079163 0.087383 0.089537 0.095003 0.107135 0.110639 0.116201 0.122055 0.123793 0.132578 0.140021 0.143826 0.148349 0.156630 0.157123 0.162360 0.166347 0.170479 0.172370 0.174080 0.189450 0.190262 0.196620 0.200103 0.200824 0.203731 0.211051 0.215073 0.220124 0.222086 0.230095 0.235229 0.237841 0.252234 0.265325 0.271095 0.275915 0.280217 0.285765 0.287418 0.295536 0.299656 0.306481 0.312590 0.317256 0.323664 0.326880 0.333649 0.340140 0.340705 0.353843 0.360236 0.368685 0.369177 0.373543 0.376395 0.384032 0.393768 0.396501 0.404666 0.411510 0.415165 0.430196 0.433767 0.435725 0.439611 0.444256 0.452765 0.466036 0.477906 0.486076 0.496223 0.504473 0.509649 0.523569 0.536876 0.560684 0.578545 0.592519 0.615243 0.627782 0.637494 0.656514 0.671669 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13240 0.85937 0.94409 0.92299 1.27392 0.95083 1.18279 0.43838 0.16699 0.40526 1.13239 0.85938 0.94327 0.91914 1.04011 1.16702 1.20341 0.26567 0.34325 0.42356 1.13232 0.85937 0.94338 0.90283 1.17081 1.06153 1.20001 0.35333 0.24918 0.39918 1.13236 0.85938 0.95232 0.89357 1.10575 1.10497 1.23338 0.35085 0.33115 0.48188 1.13252 0.85917 0.97244 0.86291 1.18138 1.14400 1.05153 0.40701 0.31355 0.34618 1.17430 0.81419 0.72588 0.62138 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0.12669 0.19197 1.17441 0.81403 0.75533 0.55790 0.89488 0.89819 0.80998 0.18919 0.03145 0.18200 1.17465 0.81385 0.80657 0.23992 0.77027 0.91418 0.75320 0.12068 0.14357 0.15591 0.51135 0.30421 0.51135 0.28327 0.51559 0.29727 0.51408 0.30144 0.51365 0.25228 0.51366 0.31047 0.51249 0.30872 0.51013 0.29040 0.50973 0.27091 0.51319 0.30944 0.51130 0.29415 0.50809 0.22784 0.51105 0.28783 0.51314 0.29076 0.50922 0.26711 0.51427 0.25551 0.50815 0.26065 0.50428 0.17777 0.51150 0.23515 0.51170 0.21651 0.51212 0.21459 0.47373 0.14702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.276999 -0.297211 -0.271943 -0.445615 -0.270675 -0.383157 -0.257100 -0.329137 -0.239823 -0.246753 -0.707442 -0.226994 -0.349695 0.346983 -0.354079 -0.371419 0.241842 -0.343544 -0.307353 0.107203 0.184439 0.205378 0.187131 0.184479 0.234076 0.175866 0.178791 0.199476 0.219364 0.177364 0.194547 0.264067 0.201113 0.196100 0.223668 0.230224 0.231203 0.317952 0.253345 0.271784 0.273296 0.379248 0.00000 1.36275608e+00 -1.41955603e+00 1.04964832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4638 -3.6082 0.2668 5.0088 -102.1464 -109.7387 -119.2944 -9.4477 5.5018 -0.8059 8.2467 0.6545 -8.9012 -9.4477 5.5018 -0.8059 -75.9717 -93.7538 45.2183 -24.7431 -0.6757 13.8802 -30.5228 -9.8276 0.3905 20.4432 -4698.0305 -4036.8948 -632.2655 -57.3644 -399.9553 -7.8264 -342.2366 -513.1553 -282.1755 -1340.8452 -929.0744 -819.4986 -82.2957 -136.9156 79.6425 0 -959.6762426 4.235E-9 9.439E-6 6.1312499,0.4865841,-6.617834,-7.0241692,4.090488,-0.5991662 C01 [X(C15H22O5)] 1.3627561 -1.419556 0.1049648 @ -0.000009765 -0.000029847 -0.000004692 0.000044515 0.000005288 0.000016283 0.000002952 -0.000023805 -0.000015330 -0.000003644 -0.000003704 0.000006490 -0.000005321 0.000000794 -0.000003332 0.000003441 0.000010468 -0.000008850 0.000014293 0.000010974 0.000019062 -0.000004355 -0.000008994 0.000008391 -0.000001985 0.000036875 -0.000009714 -0.000028589 -0.000003705 -0.000001809 -0.000004177 0.000011725 -0.000015926 0.000001451 -0.000017191 -0.000012316 -0.000001389 0.000001079 -0.000000678 -0.000014278 0.000028021 0.000012594 0.000001439 0.000004767 0.000000736 0.000002245 -0.000017210 -0.000001994 0.000005417 0.000000111 0.000006363 -0.000004864 -0.000009268 0.000002298 0.000002233 0.000003687 -0.000001425 0.000000004 -0.000010168 -0.000009458 0.000000273 0.000001039 -0.000001078 -0.000003396 0.000005492 -0.000000652 -0.000003091 0.000000226 -0.000003849 -0.000000989 0.000005495 -0.000008562 0.000000579 0.000003364 -0.000003684 -0.000001407 0.000003561 -0.000006221 0.000000448 -0.000001383 0.000004227 0.000000231 -0.000002541 0.000003552 0.000002975 -0.000004605 -0.000003116 0.000007343 0.000001904 0.000004888 -0.000000218 0.000001777 -0.000002055 -0.000000057 -0.000003165 -0.000001815 -0.000004128 -0.000004678 0.000002772 0.000004833 0.000007901 0.000006872 -0.000000187 0.000004086 0.000013220 -0.000001988 0.000002080 0.000005399 0.000002867 -0.000003301 0.000002105 -0.000001954 -0.000000622 0.000001293 0.000002202 -0.000001117 0.000001965 -0.000001570 0.000002133 -0.000001109 -0.000001537 -0.000005242 0.000001856 -0.000000852 -0.000002304 -0.000002702 260.15749999999986 AuxInfo=1/0/N:11,8,6,18,19,15,16,7,9,10,12,13,17,14,20,4,5,1,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,17.1/rA:42OOOOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000285301 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:11,8,6,18,19,15,16,7,9,10,12,13,17,14,20,4,5,1,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,17.1/rA:42OOOOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14713.inp" -scrdir="/scratch/" chk=000285301-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285301 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000032 0.072029 0.020234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.702085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.5257491161 244 568 244 76 76 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:11,8,6,18,19,15,16,7,9,10,12,13,17,14,20,4,5,1,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,17.1/rA:42OOOOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035885 0.000000 5.769636 3.351957 0.000000 7.990865 7.937350 6.385866 0.000000 6.447144 7.053515 6.520350 2.320843 0.000000 2.435097 5.280067 7.467142 7.678218 5.720968 0.000000 1.473287 4.321650 7.016059 8.413895 6.559972 1.532199 0.000000 2.980433 5.174933 6.731320 6.188876 4.184425 1.544520 2.568594 0.000000 1.461085 2.434160 5.676619 8.983166 7.568742 3.761491 2.434287 4.344783 0.000000 2.425106 1.469439 4.610290 8.823419 7.770316 4.855176 3.760920 5.164063 1.521627 0.000000 4.400590 6.542731 7.663540 5.753718 3.710880 2.577959 3.947864 1.543047 5.819005 6.552819 0.000000 4.367666 1.466278 2.530763 8.164438 7.683951 6.593899 5.729692 6.380627 3.761926 2.438287 7.633124 0.000000 5.306260 2.443222 1.476346 7.504865 7.275735 7.287468 6.550592 6.776875 4.872340 3.776828 7.937263 1.534238 0.000000 5.406603 3.637859 1.401067 5.046809 5.127632 6.714836 6.505769 5.767044 5.648132 4.863900 6.545447 3.340301 2.499585 0.000000 4.323602 3.156773 2.497152 4.868209 4.316610 5.435788 5.262448 4.448878 4.740597 4.301642 5.328864 3.466109 2.976286 1.418876 0.000000 6.547058 5.026871 2.374332 4.188926 4.890528 7.566400 7.581761 6.456049 6.947679 6.178756 6.948116 4.641513 3.741540 1.420742 2.468850 0.000000 5.960822 5.553815 4.220876 2.406305 2.444819 6.195714 6.593127 4.810642 6.777129 6.523066 4.975419 5.807671 5.193100 2.823810 2.461947 2.448568 0.000000 4.683110 4.332216 3.749084 3.712519 2.910421 5.131599 5.328697 3.851273 5.437527 5.290144 4.411168 4.822149 4.374313 2.431356 1.406989 2.822248 1.419101 0.000000 6.780206 5.830988 3.674540 2.786271 3.716645 7.341468 7.617572 6.052644 7.430766 6.895046 6.266618 5.721965 4.927489 2.443212 2.844918 1.402705 1.422786 2.452863 0.000000 6.676026 6.785210 5.698447 1.409909 1.258961 6.366805 7.049192 4.864188 7.680183 7.634266 4.597141 7.186498 6.637182 4.300738 3.794007 3.816195 1.477655 2.488832 2.539633 0.000000 3.388812 6.254786 8.494563 8.298585 6.197449 1.109720 2.153967 2.186275 4.573032 5.805802 2.814188 7.614034 8.280950 7.706743 6.382694 8.531439 6.993897 5.972293 8.219148 6.999550 0.000000 2.668107 5.548503 7.669855 7.895270 6.101527 1.107865 2.161136 2.183048 4.022194 4.946315 2.824321 6.751494 7.573374 6.958538 5.800218 7.745355 6.489221 5.534151 7.538598 6.667889 1.781782 0.000000 2.122969 4.924313 7.853359 9.485642 7.626570 2.191994 1.114348 3.534414 2.667184 4.082882 4.764759 6.305698 7.282682 7.457473 6.272561 8.570702 7.675521 6.415101 8.664268 8.133170 2.477690 2.513587 0.000000 2.122790 4.378829 7.044966 8.446347 6.513624 2.189413 1.114201 2.818642 2.704928 4.078841 4.253460 5.838835 6.484761 6.523898 5.214601 7.640872 6.596117 5.271796 7.670101 7.044841 2.529516 3.095789 1.804754 0.000000 2.611218 4.367899 5.711126 5.686843 3.961192 2.163028 2.790367 1.105234 3.944624 4.471623 2.183539 5.456851 5.839735 4.764357 3.510078 5.473656 4.055837 3.043371 5.180475 4.368359 3.086271 2.513211 3.817504 3.137782 0.000000 3.336937 5.214549 6.751708 6.216580 4.090504 2.176370 2.786534 1.110490 4.494784 5.392963 2.180139 6.471468 6.705379 5.775193 4.377299 6.512609 4.797328 3.753120 6.103991 4.839340 2.539866 3.094573 3.800884 2.576292 1.777767 0.000000 2.118617 3.376571 6.657068 9.983435 8.514012 4.095206 2.719170 4.993171 1.114655 2.163047 6.409521 4.560718 5.801767 6.701548 5.833528 7.990060 7.824300 6.503212 8.480431 8.680936 4.767193 4.218805 2.471313 3.122689 4.728358 5.218882 0.000000 2.131144 2.547929 5.761594 9.103323 7.617177 4.110437 2.689335 4.560490 1.112448 2.163794 6.097415 3.937745 4.815113 5.735008 4.760990 7.084085 6.865438 5.465011 7.565601 7.765130 4.791598 4.623056 3.000386 2.480791 4.266264 4.434497 1.804420 0.000000 2.538763 2.128534 4.666704 8.600834 7.661708 4.804765 3.969114 5.114087 2.164521 1.110279 6.353335 2.742825 4.126793 4.856252 4.397789 6.036363 6.402698 5.298973 6.713124 7.481942 5.823268 4.658873 4.277528 4.534193 4.334653 5.556001 2.622348 3.070821 0.000000 3.369820 2.117726 5.117550 9.845868 8.851628 5.791894 4.574551 6.219476 2.165874 1.113511 7.627875 2.658429 4.085902 5.613683 5.208802 6.947741 7.514800 6.296389 7.787705 8.680004 6.678843 5.862926 4.699078 4.837929 5.571056 6.410824 2.380633 2.616938 1.808774 0.000000 5.026398 7.372539 8.668166 6.516275 4.365243 2.848252 4.269167 2.200447 6.409298 7.315269 1.107313 8.546742 8.866188 7.553647 6.287520 7.973645 5.913988 5.350607 7.251736 5.401398 2.632872 3.193105 4.950198 4.473425 3.110575 2.549463 6.900126 6.608658 7.184440 8.354019 0.000000 5.042229 6.763265 7.412965 4.743480 2.658304 3.534070 4.757378 2.194251 6.408238 6.994125 1.104869 7.742065 7.840821 6.179115 5.027266 6.402553 4.226609 3.897715 5.557150 3.631610 3.826617 3.833514 5.675450 4.929440 2.527233 2.516748 7.123644 6.613202 6.811241 8.095914 1.790968 0.000000 4.579458 6.795230 7.871351 5.991197 4.224828 2.847775 4.279591 2.196972 6.038987 6.664006 1.106907 7.799382 8.220970 6.796878 5.704133 7.132180 5.310533 4.862868 6.473573 4.962919 3.177498 2.644342 4.974160 4.825599 2.545085 3.107258 6.542737 6.499663 6.285722 7.728234 1.787042 1.789510 0.000000 4.959355 2.112220 3.380575 9.260183 8.765171 7.309589 6.284389 7.254887 4.062452 2.706690 8.573573 1.113661 2.175702 4.364828 4.533384 5.636166 6.899956 5.897684 6.777662 8.283795 8.290992 7.463588 6.715840 6.364314 6.390380 7.318728 4.672476 4.172548 3.150868 2.445381 9.444964 8.746861 8.739618 0.000000 4.528743 2.138849 2.576550 8.006664 7.682812 6.678592 5.975536 6.466371 4.128367 2.702014 7.593152 1.111141 2.175730 3.346672 3.649811 4.467681 5.751438 4.920204 5.550960 7.118210 7.751603 6.663014 6.532461 6.269833 5.466706 6.731203 4.849961 4.559830 2.536753 2.993334 8.568616 7.705368 7.607246 1.801383 0.000000 6.300114 3.324472 2.027284 8.294209 8.239130 8.355579 7.555528 7.876091 5.723960 4.541939 9.037912 2.170433 1.102467 3.297462 3.993663 4.331120 6.066193 5.366594 5.623752 7.527836 9.343972 8.629735 8.232410 7.467341 6.941429 7.784926 6.572448 5.628934 4.907758 4.624326 9.966908 8.924253 9.312837 2.326053 2.730645 0.000000 5.149548 2.466348 2.138118 7.380468 6.946446 7.003401 6.226454 6.441432 4.719263 3.917182 7.653945 2.172721 1.106992 2.692091 2.779664 3.987919 5.046943 4.094945 4.994456 6.419300 7.920188 7.444638 7.006109 5.982810 5.609839 6.198378 5.709202 4.429398 4.477012 4.292074 8.507566 7.535583 8.079553 2.742628 3.037054 1.801188 0.000000 3.496127 2.218764 2.783531 5.842091 4.978638 4.915518 4.480522 4.170952 3.735798 3.374441 5.313174 2.870097 2.698281 2.190512 1.094328 3.461674 3.452355 2.176522 3.937755 4.663937 5.866563 5.344044 5.438725 4.383821 3.287154 4.053082 4.842579 3.686467 3.656215 4.276519 6.208213 5.216154 5.727535 3.872203 3.265055 3.784468 2.359787 0.000000 7.418439 5.636861 2.547159 4.852779 5.862685 8.567899 8.533869 7.505669 7.712030 6.787942 7.987530 4.985411 4.002957 2.169070 3.447295 1.093990 3.450970 3.915805 2.183864 4.718828 9.558025 8.692654 9.486660 8.619250 6.497813 7.591106 8.723559 7.873412 6.608335 7.448947 9.027312 7.442927 8.111293 5.872987 4.724841 4.340316 4.425039 4.349426 0.000000 4.267901 4.551484 4.660029 4.053859 2.577290 4.319879 4.637957 2.949900 5.175665 5.339319 3.533514 5.328375 5.058941 3.429701 2.174259 3.916088 2.166930 1.094070 3.436712 2.667402 5.058452 4.850729 5.748643 4.511552 2.349735 2.722258 6.199305 5.147303 5.409986 6.389412 4.390025 3.060355 4.154953 6.362481 5.503732 6.098805 4.646059 2.513069 5.009772 0.000000 7.791369 6.897270 4.546799 2.423620 4.019799 8.211905 8.596334 6.877002 8.490151 7.938739 6.899524 6.714238 5.881465 3.439603 3.938178 2.173185 2.177714 3.440602 1.093333 2.761817 9.055975 8.362021 9.643905 8.671850 6.052449 6.956993 9.526625 8.649153 7.698826 8.824651 7.856762 6.098890 7.047163 7.751723 6.473902 6.486010 5.994131 5.030857 2.530775 4.332999 0.000000 8.507873 8.715874 7.343586 0.994412 2.366167 7.921819 8.789536 6.420113 9.584707 9.540078 5.771642 9.035252 8.420767 5.986175 5.691794 5.177537 3.252626 4.439163 3.775400 1.961750 8.434367 8.142361 9.847032 8.815123 6.067147 6.438763 10.555505 9.699036 9.311597 10.590145 6.408881 4.706384 6.014055 10.136254 8.885209 9.237257 8.250326 6.608571 5.844613 4.585340 3.389588 0.000000 C15H22O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:11,8,6,18,19,15,16,7,9,10,12,13,17,14,20,4,5,1,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,17.1/rA:42OOOOO1CCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s1;s2s9;s8;s2;s3s12;s3;s14;s14;;s15s17;s16s17;s4s5s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3089437 0.2338391 0.1367207 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= 13530 NPrTT= 68382 LenC2= 11769 LenP2D= 36488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.58D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.300693416959 -959.302474375193 -0.001780958234 -959.539868593677 -0.237394218484 -959.312922207059 0.226946386618 -959.646494628437 -0.333572421378 -959.674001281945 -0.027506653508 -959.675972772327 -0.001971490382 -959.676157357621 -0.000184585293 -959.676172690882 -0.000015333261 -959.676176369940 -0.000003679058 -959.676288129822 -0.000111759882 -959.676290344925 -0.000002215103 -959.676290133928 0.000000210997 -959.676290411031 -0.000000277103 -959.676290415965 -0.000000004934 -959.676290416321 -0.000000000356 -959.676290416460 -0.000000000139 -959.676290416463 -0.000000000003 -959.676290416 18 9.550509115147e+02 -5.368107091165e+03 1.890854140118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.82D+02 8.09D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.99D+02 3.02D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 9.60D-01 8.48D-02. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.71D-04 2.23D-03. 68 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.26D-08 1.94D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.63D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.40D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 579 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.770 29.124 223.558 11.690 -10.727 114.628 356.188 54.150 406.357 31.804 -42.791 200.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4570.100S 2018-03-29T04:12:59.000+02:00 -18.79791 -18.79711 -18.77531 -18.75798 -18.75155 -10.02480 -9.97099 -9.96590 -9.96001 -9.95440 -9.94882 -9.93720 -9.91586 -9.91139 -9.90939 -9.90572 -9.90079 -9.88453 -9.87340 -9.86015 -1.00148 -0.97287 -0.94661 -0.92660 -0.91982 -0.78113 -0.72573 -0.70918 -0.68977 -0.68067 -0.66533 -0.63154 -0.59993 -0.57393 -0.55703 -0.54846 -0.54499 -0.52043 -0.50348 -0.48547 -0.46589 -0.46268 -0.45090 -0.43178 -0.42180 -0.41165 -0.40557 -0.40034 -0.39099 -0.38948 -0.38583 -0.38209 -0.37872 -0.37344 -0.35946 -0.35575 -0.34948 -0.34681 -0.33503 -0.32535 -0.32139 -0.31148 -0.31040 -0.29041 -0.28541 -0.27817 -0.27531 -0.27373 -0.26783 -0.26196 -0.25642 -0.22959 -0.22233 -0.22027 -0.20133 -0.19924 -0.07482 -0.03845 0.01632 0.03689 0.04821 0.04982 0.06017 0.07916 0.08738 0.08954 0.09500 0.10713 0.11064 0.11620 0.12206 0.12379 0.13257 0.14002 0.14381 0.14834 0.15663 0.15712 0.16236 0.16635 0.17047 0.17237 0.17408 0.18946 0.19027 0.19662 0.20010 0.20082 0.20373 0.21105 0.21509 0.22013 0.22209 0.23009 0.23524 0.23784 0.25224 0.26537 0.27110 0.27594 0.28021 0.28577 0.28743 0.29554 0.29968 0.30651 0.31256 0.31727 0.32367 0.32686 0.33365 0.34013 0.34072 0.35386 0.36026 0.36869 0.36920 0.37354 0.37642 0.38405 0.39378 0.39651 0.40468 0.41153 0.41516 0.43022 0.43379 0.43577 0.43960 0.44426 0.45275 0.46600 0.47792 0.48603 0.49625 0.50447 0.50964 0.52357 0.53685 0.56066 0.57854 0.59252 0.61525 0.62779 0.63751 0.65653 0.67167 0.68238 0.70028 0.72162 0.74698 0.75850 0.78757 0.80660 0.81526 0.82525 0.83601 0.84242 0.84991 0.87019 0.89205 0.90057 0.90348 0.91081 0.93750 0.94329 0.95012 0.96102 0.97516 0.97980 0.98823 1.00836 1.01811 1.02992 1.03470 1.04072 1.06347 1.06867 1.08210 1.08452 1.09349 1.11718 1.12570 1.13350 1.14486 1.14738 1.17359 1.17746 1.21161 1.23462 1.27522 1.28082 1.29234 1.30932 1.34519 1.39355 1.41731 1.43507 1.51357 1.60088 1.74548 1.75234 1.77666 1.81068 22.26017 22.45727 22.48033 22.48865 22.51821 22.56382 22.57088 22.58414 22.58945 22.61430 22.65479 22.66459 22.68962 22.72775 22.79438 41.47286 41.51843 41.53781 41.55760 41.56564 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.276998 -0.297241 -0.271934 -0.445617 -0.270667 -0.383055 -0.257371 -0.329316 -0.239588 -0.246812 -0.707369 -0.227023 -0.349738 0.347081 -0.354003 -0.371512 0.241847 -0.343776 -0.307197 0.107197 0.184444 0.205379 0.187148 0.184559 0.234117 0.175920 0.178761 0.199434 0.219381 0.177379 0.194532 0.264059 0.201109 0.196117 0.223672 0.230249 0.231212 0.317955 0.253381 0.271810 0.273236 0.379239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.276998 -0.297241 -0.271934 -0.066377 -0.270667 0.006768 0.114335 0.080721 0.138606 0.149948 -0.047669 0.192766 0.111723 0.347081 -0.036049 -0.118131 0.241847 -0.071966 -0.033961 0.107197 0.00000 -1.73493014e+00 -9.34463337e-01 -2.47993540e-02 2.21769516e+02 2.91242915e+01 2.23558314e+02 1.16900783e+01 -1.07265553e+01 1.14628452e+02 0.0004 0.0005 0.0006 1.9824 6.7576 7.6687 18.5791 31.4609 33.2321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1188 31.4430 33.1571 52.6903 57.5924 63.7735 78.5708 89.2634 98.2447 99.9222 125.7756 133.5198 146.1263 194.1277 204.8854 236.5771 240.4192 254.3897 265.8171 289.9109 306.9142 338.6615 359.8017 418.7106 429.0548 473.9884 494.6217 499.6949 520.1012 534.3725 553.9404 583.1865 627.4852 669.3708 686.6894 738.2373 756.0234 771.8413 798.0970 801.0215 839.0703 842.5209 870.1608 876.0482 890.7346 937.6227 960.5714 970.9917 981.4542 990.3279 997.2540 1017.4789 1023.9147 1033.2653 1044.3878 1057.1833 1071.0553 1080.1274 1089.0127 1110.7344 1121.6736 1130.9559 1146.9007 1151.1731 1189.2787 1195.1450 1205.4334 1216.8685 1220.5273 1242.3255 1259.7171 1279.0588 1289.1793 1307.8804 1308.7751 1321.3543 1336.0228 1345.0345 1361.9467 1363.0493 1381.7309 1392.7576 1394.9979 1413.6865 1431.5615 1451.0830 1451.9813 1456.5744 1457.8116 1473.3557 1477.5843 1482.9202 1488.1423 1489.3835 1498.2782 1573.7442 1617.5568 1635.3304 2905.1410 2914.3896 2922.0687 2936.1303 2954.6311 2965.7464 2968.3137 2971.2256 2979.4964 2985.9041 3000.8115 3009.1815 3027.7108 3044.8840 3070.1623 3078.0176 3091.2720 3147.0200 3159.1069 3173.1795 3181.7724 3532.6995 4.5488 5.6594 3.7414 3.4607 3.6082 4.1420 2.1378 4.4088 4.2676 4.2940 3.1744 5.5489 4.4557 3.9458 2.1474 2.3007 1.3025 4.1484 2.1538 4.3122 4.7835 3.2430 3.2424 3.0351 4.3454 3.2727 2.8846 2.7295 3.7926 2.8889 4.5548 1.2276 6.8885 4.3908 3.8462 1.2394 4.5668 4.0647 1.7246 2.9532 2.0293 1.3199 1.5683 2.1405 2.0805 2.5775 1.6904 1.5099 1.3487 1.7840 2.4400 2.9982 2.6290 3.0628 2.4439 3.3167 2.4950 2.7903 2.8975 2.4066 1.3508 1.9664 1.7839 1.6772 1.3242 1.1087 1.1344 1.2601 2.3953 1.2646 1.1230 1.1794 1.1399 1.2589 1.2821 2.9019 1.2273 1.2724 1.5952 1.3045 4.8024 1.3699 1.2122 1.5582 3.8216 1.0847 1.0837 1.1049 1.0859 1.0872 1.0424 1.0816 1.0542 1.0872 2.4951 7.4435 6.1293 8.2234 1.0553 1.0572 1.0601 1.0596 1.1006 1.0654 1.0373 1.1018 1.0665 1.0964 1.1014 1.0662 1.0939 1.0994 1.1007 1.0994 1.1026 1.0914 1.0885 1.0943 1.0972 1.0641 0.0009 0.0033 0.0024 0.0057 0.0071 0.0099 0.0078 0.0207 0.0243 0.0253 0.0296 0.0583 0.0561 0.0876 0.0531 0.0759 0.0444 0.1582 0.0897 0.2135 0.2655 0.2191 0.2473 0.3135 0.4713 0.4332 0.4158 0.4016 0.6045 0.4860 0.8235 0.2460 1.5980 1.1591 1.0686 0.3980 1.5379 1.4267 0.6472 1.1164 0.8418 0.5520 0.6997 0.9679 0.9726 1.3351 0.9190 0.8388 0.7654 1.0308 1.4297 1.8288 1.6239 1.9266 1.5706 2.1840 1.6863 1.9180 2.0246 1.7493 1.0013 1.4819 1.3825 1.3095 1.1035 0.9331 0.9712 1.0994 2.1023 1.1499 1.0499 1.1368 1.1162 1.2688 1.2939 2.9852 1.2907 1.3562 1.7434 1.4280 5.4020 1.5656 1.3899 1.8348 4.6144 1.3456 1.3461 1.3812 1.3597 1.3906 1.3408 1.4014 1.3755 1.4210 3.3001 10.8616 9.4489 12.9572 5.2475 5.2908 5.3333 5.3820 5.6608 5.5213 5.3849 5.7310 5.5783 5.7594 5.8434 5.6883 5.9080 6.0055 6.1126 6.1367 6.2081 6.3686 6.4002 6.4920 6.5444 7.8242 0.0872 0.8783 0.2809 0.3330 1.5849 0.6993 0.1327 2.8505 2.7359 5.4035 4.8681 8.9152 1.2688 2.6612 3.0500 2.5970 0.3654 0.4621 1.4916 5.3116 5.8079 0.2713 2.9970 1.1414 2.5785 21.5071 20.4158 13.3774 8.6454 2.8879 61.9707 78.0188 8.1545 4.0941 64.5699 6.1489 20.3511 4.8656 13.5382 14.2885 1.4103 11.2456 61.7321 5.3741 23.6276 51.7448 27.1310 13.9815 1.5410 55.6333 117.7393 178.8468 22.7420 3.3184 24.0265 78.0305 18.7783 59.7920 25.5669 16.7024 22.9828 7.7362 5.1743 220.8796 29.2502 12.3265 13.1026 5.1342 165.2343 0.8525 4.1188 70.0175 0.4263 0.8059 6.8160 157.9798 32.6394 10.6174 0.5707 5.2895 34.6982 4.3148 15.2220 2.3615 3.0849 9.0514 6.4467 13.6351 8.0782 8.0289 11.0101 6.0579 12.6854 13.1443 78.6404 0.7065 282.4343 283.5681 30.7518 69.7264 51.8111 164.6984 47.7097 22.7816 28.5275 56.5919 98.4143 26.1769 57.5704 56.6665 25.2233 1.3033 102.2117 23.4876 24.9464 19.2484 2.6270 1.4512 4.8388 46.7839 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 0.01 0.00 0.02 0.05 0.03 -0.05 -0.14 0.03 -0.05 0.04 0.00 0.01 0.22 -0.06 0.04 -0.12 -0.05 -0.01 -0.05 -0.05 0.04 -0.10 -0.02 0.00 0.12 0.05 0.02 0.13 -0.07 0.10 -0.18 0.05 0.03 0.05 -0.02 0.03 -0.06 0.02 -0.04 -0.08 0.00 0.00 0.05 0.04 -0.08 -0.15 0.02 -0.03 0.04 0.00 0.01 0.11 0.04 -0.07 -0.09 0.01 -0.02 0.11 -0.07 0.01 -0.19 -0.05 0.12 -0.13 -0.05 -0.02 -0.05 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