Gaussian 09 GINC-KIMIK2035 CBGUSER 000288951 EM64L-G09RevD.01 9-Apr-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 236.1806999999999 0 1 AuxInfo=1/0/N:10,19,18,16,17,14,15,8,9,12,13,5,3,4,7,11,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s6;s4;s4;s3;s1;s8s11;s9s11;s7;s7;s14;s15;s16s17;s1;s5;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13406.inp" -scrdir="/scratch/" chk=000288951.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 000288951 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 12 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 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 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 3 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 11 19 6 5 6 10 5 8 9 20 7 14 15 12 21 13 22 23 24 25 12 13 26 27 16 28 17 29 18 30 18 31 32 33 34 35 1.3779 1.4475 1.213 1.3393 1.5082 1.4896 1.4709 1.4102 1.4014 1.0953 1.4944 1.4024 1.4046 1.3884 1.0912 1.3986 1.0899 1.1002 1.102 1.0991 1.4114 1.3996 1.0877 1.0842 1.3971 1.0916 1.3966 1.0943 1.3994 1.0886 1.3988 1.0889 1.0898 1.0937 1.0935 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 5 5 8 3 3 4 2 2 3 6 6 14 4 4 12 4 4 13 3 3 3 23 23 24 1 1 12 8 8 11 9 9 11 7 7 16 7 7 17 14 14 18 15 15 18 16 16 17 1 1 1 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 19 6 10 10 8 9 9 4 20 20 3 7 7 14 15 15 12 21 21 13 22 22 23 24 25 24 25 25 12 13 13 11 26 26 11 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 117.8788 120.2107 126.4234 113.3514 120.5747 119.7677 119.6447 125.0666 120.8336 114.0996 121.0916 121.8187 117.0855 121.9754 118.286 119.7386 120.5752 119.4272 119.996 120.8215 119.886 119.2919 112.2566 110.5981 112.0373 107.2536 107.202 107.223 112.5564 125.6576 121.786 118.7074 121.8163 119.476 118.4619 119.8892 121.6486 119.9773 120.2453 119.7774 120.1666 119.1405 120.6929 120.0952 119.9347 119.9701 119.8934 119.9793 120.1273 120.129 119.9213 119.9497 110.3703 110.3526 101.7513 111.9945 110.9495 110.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 6 6 10 10 5 5 10 10 5 5 5 6 6 6 8 8 9 9 5 5 9 9 5 5 8 8 2 2 3 3 6 6 15 15 6 6 14 14 4 4 21 21 4 4 22 22 1 1 13 13 1 1 12 12 7 7 28 28 7 7 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 19 19 19 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 13 33 34 35 4 20 4 20 2 7 2 7 23 24 25 23 24 25 3 20 3 20 12 21 12 21 13 22 13 22 14 15 14 15 16 28 16 28 17 29 17 29 11 26 11 26 11 27 11 27 8 26 8 26 9 27 9 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -179.1696 0.8755 61.7517 -62.5701 179.5785 178.0565 -1.7544 -0.4646 179.7244 -92.3522 88.3784 86.3517 -92.9177 -14.3568 105.3905 -135.0467 167.0352 -73.2175 46.3453 -58.3809 121.4412 122.9318 -57.246 -179.0822 0.445 -0.3933 179.1338 179.3963 -0.8784 0.6968 -179.578 -178.5748 1.3524 0.689 -179.3839 179.9456 -0.066 0.0194 -179.9922 -179.9855 -0.0088 -0.0567 179.92 -0.0752 179.7388 -179.5997 0.2143 -0.5158 179.66 179.7573 -0.0669 -179.7 0.4815 0.2569 -179.5616 179.9871 -0.1919 0.0361 179.8571 0.0226 -179.9676 -179.9659 0.0439 0.0517 -179.9644 -179.9247 0.0592 -0.0277 179.9814 179.9625 -0.0284 -0.0095 179.9813 -179.9934 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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= 9124 LenP2D= 29477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.76D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00464 0.00843 0.01032 0.01581 0.01693 0.01764 0.01807 0.01939 0.01991 0.02040 0.02056 0.02064 0.02067 0.02083 0.02088 0.02097 0.02101 0.02106 0.02115 0.02117 0.02122 0.02134 0.02154 0.02424 0.02655 0.03605 0.04187 0.06947 0.07492 0.09965 0.10626 0.14885 0.15474 0.15754 0.15953 0.15996 0.15999 0.16000 0.16002 0.16012 0.16028 0.16043 0.16065 0.16120 0.16199 0.16550 0.16701 0.21853 0.21995 0.22079 0.22336 0.22859 0.23485 0.23549 0.23749 0.24963 0.25219 0.25677 0.26808 0.28822 0.31174 0.31426 0.33128 0.33422 0.33801 0.33837 0.33922 0.34208 0.34319 0.34399 0.34405 0.34572 0.34733 0.34838 0.34909 0.34961 0.35049 0.35436 0.35827 0.36577 0.38510 0.39522 0.40632 0.41327 0.41553 0.42290 0.44372 0.44581 0.44885 0.45423 0.45991 0.46184 0.46834 0.48008 0.49063 0.50786 0.61771 0.84128 RFO step: Lambda=-2.16440817D-09. 1 2 0.00033161 0.00000005 0.00000004 0.00000000 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 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 2.64249 2.77207 2.41259 2.61337 2.83635 2.86563 2.77252 2.70641 2.69624 2.07732 2.85353 2.68567 2.68540 2.64966 2.06228 2.65976 2.07316 2.09348 2.08654 2.08340 2.68217 2.68106 2.06778 2.06729 2.66975 2.06924 2.66319 2.06926 2.67183 2.07063 2.67651 2.07049 2.07099 2.09177 2.09198 2.07769 2.05536 2.07734 2.19079 2.00911 2.19089 2.04989 2.04201 2.28296 2.02311 1.97591 2.09658 2.06986 2.11674 2.14303 2.05974 2.07725 2.11707 2.09766 2.06807 2.13653 2.07242 2.07420 1.94788 1.95457 1.89738 1.88469 1.88028 1.89704 2.01444 2.17775 2.09096 2.10035 2.11649 2.06633 2.07918 2.08771 2.11629 2.10097 2.09011 2.09158 2.10409 2.06563 2.11343 2.09716 2.09064 2.09536 2.09584 2.09314 2.09418 2.09063 2.09626 2.09623 1.94061 1.94119 1.83354 1.91532 1.91607 1.91560 -3.14030 0.01055 1.06130 -1.07889 3.13293 3.08855 0.00394 0.06999 -3.01462 -2.68804 0.45727 0.34301 -2.79486 -1.42791 0.68747 2.78381 1.83247 -2.33532 -0.23898 0.28442 -2.91294 -2.88843 0.19740 3.12517 0.01385 0.01471 -3.09661 -3.13757 0.01359 -0.02453 3.12663 -2.49850 0.55664 0.63943 -2.58862 3.06850 -0.03844 0.01419 -3.09275 -3.08901 0.04299 -0.03052 3.10147 0.00494 -3.13192 3.11676 -0.02010 0.01427 -3.13206 -3.13690 -0.00005 3.13450 -0.01169 -0.01585 3.12115 3.13837 0.00161 0.00641 -3.13036 0.00973 -3.12471 3.11664 -0.01780 0.02290 -3.12668 -3.10883 0.02477 -0.01762 3.13558 3.11680 -0.01319 0.00138 3.13136 -3.13222 -0.00224 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00002 0.00000 -0.00001 0.00000 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00003 0.00001 -0.00005 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00012 -0.00007 0.00011 0.00010 0.00011 0.00008 0.00004 0.00014 0.00010 -0.00004 -0.00004 -0.00010 -0.00010 -0.00020 -0.00014 -0.00013 -0.00014 -0.00009 -0.00007 0.00010 0.00013 0.00006 0.00009 -0.00003 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00004 0.00005 0.00004 0.00002 -0.00001 -0.00003 -0.00006 -0.00007 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00004 -0.00004 0.00003 0.00001 -0.00005 0.00002 0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00008 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00012 -0.00006 0.00011 0.00010 0.00011 0.00009 0.00008 0.00017 0.00016 -0.00001 -0.00001 -0.00008 -0.00008 -0.00049 -0.00043 -0.00039 -0.00041 -0.00036 -0.00032 0.00035 0.00036 0.00029 0.00030 -0.00005 0.00003 0.00001 0.00009 0.00002 0.00001 -0.00004 -0.00005 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00004 -0.00006 -0.00004 0.00003 0.00004 0.00004 0.00006 0.00003 0.00001 -0.00002 -0.00004 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 2.64250 2.77206 2.41260 2.61336 2.83636 2.86563 2.77254 2.70641 2.69623 2.07732 2.85351 2.68567 2.68540 2.64966 2.06230 2.65976 2.07316 2.09349 2.08653 2.08341 2.68216 2.68108 2.06779 2.06729 2.66974 2.06925 2.66319 2.06926 2.67184 2.07063 2.67651 2.07049 2.07099 2.09177 2.09198 2.07769 2.05539 2.07736 2.19079 2.00907 2.19085 2.04992 2.04201 2.28291 2.02313 1.97595 2.09661 2.06986 2.11671 2.14304 2.05973 2.07725 2.11707 2.09766 2.06807 2.13652 2.07243 2.07420 1.94790 1.95456 1.89736 1.88472 1.88020 1.89709 2.01442 2.17778 2.09095 2.10035 2.11649 2.06634 2.07918 2.08769 2.11630 2.10097 2.09010 2.09159 2.10409 2.06564 2.11342 2.09717 2.09064 2.09536 2.09584 2.09313 2.09420 2.09063 2.09625 2.09625 1.94062 1.94121 1.83354 1.91531 1.91607 1.91559 -3.14041 0.01049 1.06141 -1.07878 3.13304 3.08864 0.00402 0.07016 -3.01446 -2.68806 0.45726 0.34293 -2.79494 -1.42840 0.68704 2.78342 1.83206 -2.33569 -0.23930 0.28477 -2.91258 -2.88814 0.19770 3.12512 0.01388 0.01472 -3.09652 -3.13755 0.01359 -0.02456 3.12658 -2.49852 0.55665 0.63940 -2.58861 3.06853 -0.03841 0.01419 -3.09275 -3.08904 0.04295 -0.03052 3.10147 0.00496 -3.13189 3.11670 -0.02014 0.01430 -3.13202 -3.13685 0.00001 3.13453 -0.01168 -0.01588 3.12110 3.13831 0.00153 0.00641 -3.13037 0.00974 -3.12470 3.11665 -0.01779 0.02290 -3.12669 -3.10883 0.02477 -0.01763 3.13555 3.11679 -0.01321 0.00138 3.13138 -3.13221 -0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001475 0.000332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.992762e-09 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 3 3 3 4 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 19 11 19 6 5 6 10 5 8 9 20 7 14 15 12 21 13 22 23 24 25 12 13 26 27 16 28 17 29 18 30 18 31 32 33 34 35 1.3983 1.4669 1.2767 1.3829 1.5009 1.5164 1.4672 1.4322 1.4268 1.0993 1.51 1.4212 1.4211 1.4021 1.0913 1.4075 1.0971 1.1078 1.1042 1.1025 1.4193 1.4188 1.0942 1.094 1.4128 1.095 1.4093 1.095 1.4139 1.0957 1.4164 1.0957 1.0959 1.1069 1.107 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 5 5 8 3 3 4 2 2 3 6 6 14 4 4 12 4 4 13 3 3 3 23 23 24 1 1 12 8 8 11 9 9 11 7 7 16 7 7 17 14 14 18 15 15 18 16 16 17 1 1 1 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 19 6 10 10 8 9 9 4 20 20 3 7 7 14 15 15 12 21 21 13 22 22 23 24 25 24 25 25 12 13 13 11 26 26 11 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 117.7635 119.0227 125.5228 115.1136 125.5288 117.45 116.9985 130.8041 115.9156 113.2114 120.1251 118.5945 121.2801 122.7863 118.0142 119.0177 121.2992 120.1869 118.4918 122.4139 118.7409 118.843 111.6055 111.9884 108.7117 107.9849 107.7321 108.6925 115.4188 124.7761 119.803 120.3413 121.266 118.3922 119.128 119.617 121.2545 120.3769 119.7546 119.8388 120.5552 118.3519 121.0906 120.1586 119.7846 120.0555 120.0827 119.9279 119.9879 119.7843 120.107 120.1053 111.1889 111.2219 105.0543 109.7395 109.7826 109.7558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 11 6 6 10 10 5 5 10 10 5 5 5 6 6 6 8 8 9 9 5 5 9 9 5 5 8 8 2 2 3 3 6 6 15 15 6 6 14 14 4 4 21 21 4 4 22 22 1 1 13 13 1 1 12 12 7 7 28 28 7 7 29 29 14 14 30 30 15 15 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 19 19 19 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 13 33 34 35 4 20 4 20 2 7 2 7 23 24 25 23 24 25 3 20 3 20 12 21 12 21 13 22 13 22 14 15 14 15 16 28 16 28 17 29 17 29 11 26 11 26 11 27 11 27 8 26 8 26 9 27 9 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -179.9257 0.6043 60.8078 -61.8156 179.5035 176.961 0.2256 4.0104 -172.725 -154.0136 26.1997 19.6531 -160.1336 -81.8135 39.3893 159.5008 104.993 -133.8042 -13.6927 16.2959 -166.899 -165.495 11.3101 179.0591 0.7936 0.8427 -177.4228 -179.7696 0.7785 -1.4053 179.1428 -143.1534 31.8932 36.6365 -148.3169 175.8121 -2.2022 0.8129 -177.2014 -176.9872 2.463 -1.7488 177.7014 0.2832 -179.4459 178.5773 -1.1518 0.8178 -179.454 -179.7309 -0.0026 179.5934 -0.6698 -0.9083 178.8285 179.8156 0.092 0.3673 -179.3564 0.5576 -179.0326 178.5702 -1.02 1.312 -179.1458 -178.123 1.4191 -1.0098 179.6553 178.5793 -0.7556 0.0789 179.4138 -179.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:10,19,18,16,17,14,15,8,9,12,13,5,3,4,7,11,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s6;s4;s4;s3;s1;s8s11;s9s11;s7;s7;s14;s15;s16s17;s1;s5;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.602720 0.000000 6.484350 2.373851 0.000000 4.155528 4.583867 2.494167 0.000000 5.625843 3.225628 1.339324 1.470873 0.000000 7.952704 1.212951 1.508163 3.866148 2.470044 0.000000 8.758566 2.369815 2.561323 4.706996 3.349167 1.494443 0.000000 3.605166 5.070493 3.166732 1.410235 2.502487 4.580401 5.662987 0.000000 3.708329 5.705773 3.571046 1.401419 2.484805 4.846741 5.371914 2.430597 0.000000 6.422650 3.192793 1.489606 3.068851 2.526231 2.504881 3.398384 3.281550 4.140021 0.000000 1.377946 7.281175 5.151523 2.783778 4.254531 6.604205 7.400826 2.408791 2.404273 5.217915 0.000000 2.320132 6.456936 4.494832 2.430675 3.776994 5.943147 6.957601 1.388364 2.809725 4.435888 1.411447 0.000000 2.471013 6.981515 4.799614 2.434858 3.775217 6.162040 6.729222 2.815687 1.398596 5.115714 1.399555 2.456015 0.000000 8.384853 3.633709 2.927841 4.596869 3.494479 2.533739 1.402413 5.706685 4.940046 3.583007 7.065871 6.857457 6.234933 0.000000 10.124340 2.807283 3.841688 6.027218 4.612498 2.489141 1.404637 6.956361 6.695066 4.630971 8.758770 8.282957 8.071745 2.427769 0.000000 9.463147 4.792974 4.324822 5.846432 4.814552 3.808302 2.424204 7.018335 5.986397 4.892872 8.179382 8.105562 7.228045 1.397135 2.797278 0.000000 11.032370 4.203064 4.989265 7.026058 5.678071 3.780198 2.427975 8.066536 7.499251 5.705209 9.678054 9.341428 8.859874 2.802126 1.396595 2.424904 0.000000 10.734264 5.020205 5.182201 6.948456 5.760420 4.293487 2.799589 8.092616 7.192626 5.812544 9.420473 9.262632 8.487111 2.423056 2.419575 1.399428 1.398792 0.000000 1.447540 9.646793 7.459981 5.079034 6.523839 8.899626 9.541548 4.824502 4.270118 7.478994 2.420640 3.662248 2.874265 9.005349 10.906164 9.946498 11.693557 11.256996 0.000000 6.158556 3.314735 2.120680 2.163063 1.095311 2.684451 3.384109 3.268934 2.827698 3.511831 4.797754 4.460757 4.156380 3.619891 4.471402 4.818400 5.486805 5.630882 6.946086 0.000000 4.471898 4.575328 3.030942 2.165992 2.713002 4.307718 5.575558 1.091177 3.415943 3.006846 3.403990 2.152438 3.906777 5.854346 6.782078 7.226932 7.996512 8.188332 5.781621 3.506308 0.000000 4.611713 5.763288 3.753657 2.161963 2.695321 4.808106 5.049127 3.419345 1.089925 4.515824 3.392722 3.899639 2.153050 4.456882 6.309300 5.337661 6.958235 6.538168 4.938131 2.756939 4.316243 0.000000 5.505682 4.208900 2.161183 2.696386 2.714827 3.460085 4.254731 2.743460 3.617339 1.100167 4.376291 3.671973 4.373915 4.158105 5.568530 5.412517 6.558118 6.491598 6.546525 3.799743 2.701374 4.144631 0.000000 6.782759 3.153062 2.142023 3.657327 3.155603 2.877928 4.010349 3.503516 4.890240 1.101971 5.652422 4.640983 5.775850 4.468019 5.070914 5.776651 6.255006 6.553013 7.968543 4.087145 2.890285 5.391340 1.773099 0.000000 7.233760 3.466013 2.157688 3.962906 3.320912 2.693799 3.163052 4.307792 4.852805 1.099118 6.055596 5.389640 5.843705 3.206058 4.304007 4.359967 5.220984 5.243116 8.202995 4.209315 4.093192 5.065345 1.770214 1.771906 0.000000 2.496566 7.059466 5.249860 3.427898 4.668474 6.667349 7.780685 2.168602 3.897039 5.014960 2.164728 1.087679 3.430432 7.764169 9.080204 9.042847 10.194076 10.176838 3.943330 5.375540 2.507396 4.986943 4.250472 5.015044 5.975184 0.000000 2.778662 7.859213 5.676778 3.413730 4.638496 6.976526 7.383063 3.899841 2.154705 6.024517 2.174060 3.443878 1.084177 6.741271 8.702085 7.584051 9.368478 8.868589 2.598213 4.897843 4.990900 2.472147 5.273250 6.758701 6.658549 4.330323 0.000000 7.386435 3.969438 2.548183 3.796067 2.947289 2.762775 2.168046 4.918824 4.033389 3.072376 6.096397 5.969958 5.263513 1.091560 3.419663 2.158304 3.893676 3.410654 7.980478 3.279795 5.197563 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0.89253 0.16129 0.16926 0.08153 1.17438 0.81399 0.75477 0.54893 0.90813 0.78798 0.92165 0.07162 0.18441 0.19952 1.17438 0.81409 0.75487 0.51607 0.90902 0.80447 0.91124 -0.01785 0.20452 0.18011 1.17438 0.81411 0.75529 0.52231 0.93392 0.79879 0.89054 0.15708 0.16915 0.01707 1.17441 0.81410 0.75925 0.52116 0.92071 0.79424 0.89623 0.07400 0.20831 0.06822 1.17432 0.81428 0.75149 0.67982 0.91405 0.85180 0.88721 0.19313 0.13173 0.14306 0.51551 0.23534 0.51786 0.22846 0.51914 0.23885 0.50901 0.23578 0.50710 0.24684 0.51192 0.25132 0.51423 0.22786 0.51971 0.23481 0.51560 0.22788 0.51129 0.21260 0.51890 0.24717 0.51864 0.24436 0.51845 0.24546 0.51704 0.25988 0.51726 0.26098 0.51415 0.24095 0.7854 2.4714 -3.9396 4.7165 -92.4154 -107.0453 -114.6414 1.0399 -0.9762 -2.6538 12.2853 -2.3446 -9.9407 1.0399 -0.9762 -2.6538 -31.8392 -10.8778 -63.8014 4.6452 77.7803 -69.0063 4.6720 18.4886 -17.9846 -17.0646 -7595.1286 -818.6022 -876.9919 259.6564 -90.2157 170.1396 191.5821 265.3156 225.7963 -1558.9743 -1534.6472 -273.3968 -51.0009 114.3501 10.0459 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 0 236.1806999999999 AuxInfo=1/0/N:10,19,18,16,17,14,15,8,9,12,13,5,3,4,7,11,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s6;s4;s4;s3;s1;s8s11;s9s11;s7;s7;s14;s15;s16s17;s1;s5;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.098779 0.000000 6.740449 2.409606 0.000000 4.257989 4.948028 2.591687 0.000000 5.723937 3.604620 1.382937 1.467156 0.000000 8.146845 1.276688 1.500934 3.910377 2.485839 0.000000 8.664114 2.399051 2.624225 4.449489 3.010764 1.510023 0.000000 3.682004 5.573041 3.220578 1.432171 2.577935 4.702997 5.491086 0.000000 3.751478 6.016802 3.799686 1.426788 2.473501 4.914294 5.146459 2.437645 0.000000 6.832374 2.829615 1.516428 3.226183 2.578573 2.546436 3.931967 3.199194 4.605782 0.000000 1.398348 7.738253 5.375775 2.863149 4.327567 6.761750 7.269871 2.447680 2.436779 5.583870 0.000000 2.381958 6.959583 4.612332 2.470538 3.847196 6.087627 6.809834 1.402141 2.809320 4.521802 1.419341 0.000000 2.496275 7.329813 5.046754 2.483874 3.790328 6.262803 6.543829 2.832926 1.407483 5.620726 1.418758 2.455423 0.000000 8.351349 3.630907 3.157589 4.366831 3.136708 2.573742 1.421194 5.412752 4.918536 4.508087 6.998367 6.631154 6.244457 0.000000 9.833906 2.866747 3.834175 5.650114 4.222540 2.513027 1.421053 6.767955 6.196439 5.054875 8.441204 8.068747 7.601477 2.449185 0.000000 9.254801 4.791997 4.549972 5.498248 4.382355 3.860742 2.458937 6.618699 5.793684 5.920083 7.946985 7.743060 7.058854 1.412772 2.825092 0.000000 10.600061 4.243915 5.038542 6.554144 5.206572 3.819047 2.457990 7.758112 6.899042 6.343615 9.231419 8.995572 8.270497 2.827287 1.409297 2.448377 0.000000 10.337971 5.042748 5.331898 6.491933 5.275287 4.349339 2.841799 7.696427 6.723656 6.711649 9.011479 8.853945 8.028077 2.449898 2.448104 1.413871 1.416351 0.000000 1.466918 10.073302 7.742696 5.170358 6.589116 9.062678 9.417689 4.899200 4.300128 8.018284 2.453217 3.727901 2.893963 9.045210 10.495324 9.796881 11.136276 10.814812 0.000000 6.206774 3.822058 2.109435 2.152261 1.099269 2.611702 2.576186 3.484298 2.580527 3.528989 4.821636 4.614617 3.984884 2.578909 3.641123 3.627487 4.435428 4.432359 6.873027 0.000000 4.530394 5.189579 3.002640 2.194049 2.844596 4.479473 5.459512 1.091314 3.436823 2.539610 3.426011 2.148687 3.923674 5.477112 6.769587 6.776884 7.852584 7.859107 5.844827 3.892178 0.000000 4.649434 5.981564 4.011610 2.178215 2.652567 4.841847 4.799957 3.433900 1.097071 5.084212 3.426972 3.906364 2.162028 4.556577 5.683156 5.248269 6.237283 6.045126 4.953442 2.290701 4.350447 0.000000 6.805593 3.528763 2.182653 3.512955 3.072269 3.192604 4.423568 3.181677 4.938357 1.107823 5.627688 4.429822 5.839150 4.732830 5.661052 6.123830 6.865613 7.065445 8.075946 4.053426 2.290959 5.529261 0.000000 6.212055 3.643910 2.184613 3.053987 2.829339 3.377917 4.742824 2.796441 4.363832 1.104152 5.039385 3.966511 5.205773 5.326000 5.811262 6.724051 7.109502 7.505283 7.416529 3.849807 2.200347 4.967584 1.789355 0.000000 7.879502 2.292985 2.141893 4.250321 3.421602 2.542731 4.034329 4.282740 5.584414 1.102487 6.641783 5.580340 6.645585 4.855643 4.948487 6.234296 6.306103 6.857043 9.059926 4.222887 3.591742 5.962924 1.785138 1.793013 0.000000 2.557597 7.604441 5.331485 3.468083 4.752780 6.828744 7.656757 2.180806 3.903201 4.967982 2.165374 1.094224 3.436111 7.490401 8.947594 8.639009 9.920716 9.785816 4.021760 5.601990 2.490836 5.000163 4.720198 4.354636 5.977082 0.000000 2.792093 8.160259 5.956542 3.464987 4.641355 7.067605 7.196803 3.926759 2.167863 6.637722 2.195490 3.455528 1.093962 6.842638 8.150968 7.496229 8.692549 8.393856 2.595599 4.635102 5.017532 2.477378 6.898427 6.228827 7.637638 4.348493 0.000000 7.608589 3.947070 2.889541 3.780642 2.751006 2.800841 2.182534 4.668551 4.436135 4.114750 6.287852 5.846585 5.675897 1.094997 3.442556 2.175862 3.921942 3.440357 8.378662 2.457765 4.705094 4.277920 4.135308 4.914800 4.646696 6.650322 6.353048 0.000000 10.260351 2.576839 4.066706 6.068392 4.640402 2.676367 2.167101 7.123483 6.679032 5.093632 8.869651 8.442789 8.076193 3.433037 1.095006 3.919607 2.186078 3.447629 10.955764 4.194964 7.062362 6.208541 5.825952 5.782045 4.791759 9.288745 8.651236 4.335976 0.000000 9.266569 5.738660 5.228451 5.828266 4.908852 4.745316 3.449480 6.885292 6.012277 6.557971 8.030250 7.897491 7.157817 2.175884 3.920647 1.095729 3.442399 2.179788 9.749292 4.183028 7.091825 5.492742 6.622879 7.345859 6.977953 8.770699 7.533746 2.501951 5.014953 0.000000 11.540226 4.916602 5.971212 7.517411 6.172312 4.686574 3.449121 8.743873 7.808130 7.228556 10.176619 9.976768 9.170533 3.922942 2.174240 3.441567 1.095656 2.181232 12.028042 5.386813 8.844664 7.087682 7.811167 7.964377 7.094412 10.913969 9.539424 5.017565 2.521519 4.348501 0.000000 11.110697 6.110049 6.407160 7.421245 6.275165 5.445005 3.937717 8.646588 7.532360 7.795632 9.820943 9.749442 8.780578 3.442972 3.440962 2.180497 2.182711 1.095918 11.496367 5.382805 8.854678 6.786706 8.120584 8.584390 7.949324 10.695608 9.053165 4.345191 4.355771 2.512418 2.513680 0.000000 2.133286 9.976752 7.741081 5.215216 6.569815 9.002634 9.355775 5.125327 4.223596 8.075262 2.773590 4.094143 2.877643 9.102126 10.331773 9.845651 10.977801 10.753550 1.106917 6.782920 6.117239 4.745889 8.281240 7.415988 9.067089 4.520145 2.391319 8.546007 10.723483 9.885846 11.807237 11.435984 0.000000 2.133777 10.159660 7.817904 5.230936 6.582539 9.065827 9.253884 5.136903 4.231509 8.255153 2.781238 4.100055 2.884134 8.734841 10.324344 9.357673 10.843151 10.396121 1.107025 6.736755 6.120115 4.750785 8.274771 7.782444 9.322152 4.518045 2.390214 8.063967 10.879865 9.206038 11.741998 11.001856 1.810664 0.000000 2.049023 11.034170 8.692066 6.146344 7.589450 10.051574 10.457150 5.716025 5.364164 8.855697 3.326314 4.430572 3.964945 10.077001 11.559081 10.841206 12.217838 11.885663 1.099468 7.927883 6.579202 6.048958 8.853863 8.207612 9.893450 4.482695 3.689629 9.371389 12.009014 10.764726 13.117755 12.565122 1.804965 1.804757 0.000000 0.7720326 0.1546718 0.1348840 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= 213 213 213 213 213 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 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= 9140 LenP2D= 29427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.32D-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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.433136273980 -806.542250127192 -0.109113853212 -806.652187805936 -0.109937678745 -805.889369545741 0.762818260196 -806.658408098075 -0.769038552334 -806.739862445782 -0.081454347707 -806.742602219964 -0.002739774182 -806.742845799668 -0.000243579704 -806.742884233180 -0.000038433512 -806.742887945357 -0.000003712177 -806.742932161712 -0.000044216355 -806.742932355798 -0.000000194086 -806.742932336955 0.000000018843 -806.742932459287 -0.000000122332 -806.742932470167 -0.000000010879 -806.742932470472 -0.000000000305 -806.742932470522 -0.000000000051 -806.742932470531 -0.000000000009 -806.742932471 18 8.036542536609e+02 -4.408740863475e+03 1.533341296557e+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. 3.09014109e-01 9.72324645e-01 -1.54996454e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 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 0.010349621 -0.004709064 -0.000201409 -0.020446633 -0.031693848 0.069437279 -0.015175822 -0.006243197 0.002550875 -0.007200372 -0.000461510 0.002888595 0.010504803 0.015566355 0.004078592 0.019605380 0.029323749 -0.057680924 0.003405726 -0.003818823 0.005257961 -0.003007541 -0.006864859 0.002966580 -0.001390976 0.005436350 -0.000077718 0.008115228 -0.011080744 -0.008130994 0.003421882 -0.011937042 0.005561309 -0.000559599 0.000450770 -0.000136442 0.002004830 0.004040033 -0.002999503 0.008644557 0.000178184 -0.006587483 -0.007553810 -0.002694339 0.009020383 0.002726724 0.003458901 -0.008930608 -0.007953360 -0.000705187 0.006550156 -0.006901002 0.006149247 -0.007693100 0.008654339 -0.010147695 0.003337920 -0.006112688 0.002490086 0.000260439 -0.001394334 -0.001407102 0.002043761 -0.003103833 0.002915825 -0.000650044 0.002445317 0.000472337 -0.000179530 -0.001357016 -0.003363911 0.001558553 -0.005119831 -0.000732331 -0.001790918 0.003593075 -0.002034151 0.000262206 0.002999863 0.004756000 -0.003932132 0.002639952 -0.000382520 0.000309514 0.001380755 -0.000849921 0.000714627 0.001003084 0.001782252 -0.004271790 -0.004291624 0.000714896 0.001431461 -0.002830704 0.002128455 -0.002389975 0.001094467 0.009250505 0.000522416 -0.001670158 0.004098241 -0.008421829 0.003479696 0.005914056 -0.004678228 0.069437279 0.011371817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.766730765597 -806.766761860833 -0.000031095236 -806.766761730744 0.000000130090 -806.766761925727 -0.000000194983 -806.766761986217 -0.000000060490 -806.766761996787 -0.000000010570 -806.766761996999 -0.000000000212 -806.766761997027 -0.000000000028 -806.766761997058 -0.000000000031 -806.766761997 9 8.026403007787e+02 -4.381410445641e+03 1.520218053907e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806584 -18.740236 -9.978595 -9.977013 -9.961692 -9.924340 -9.920474 -9.919269 -9.918985 -9.918488 -9.917286 -9.917071 -9.914845 -9.913952 -9.913913 -9.912837 -9.911407 -9.909148 -9.883808 -0.982211 -0.932690 -0.791159 -0.781700 -0.740341 -0.701059 -0.691485 -0.684136 -0.679487 -0.654455 -0.618616 -0.583463 -0.564478 -0.553051 -0.544768 -0.522188 -0.491851 -0.482742 -0.458724 -0.438856 -0.431265 -0.424393 -0.418137 -0.407856 -0.405420 -0.393398 -0.388241 -0.379110 -0.377463 -0.372729 -0.362586 -0.351141 -0.349796 -0.338479 -0.332033 -0.323664 -0.316242 -0.309113 -0.305890 -0.301667 -0.297984 -0.289903 -0.244193 -0.239348 -0.231824 -0.231195 -0.194156 -0.191606 -0.098752 -0.056945 -0.049351 -0.042331 -0.010837 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13233 0.85935 0.94640 0.90026 1.02980 1.10514 1.29316 0.23574 0.28890 0.46729 1.13255 0.85915 0.97467 0.87634 1.24908 1.09431 1.01670 0.38533 0.35025 0.29942 1.17442 0.81387 0.74878 0.45805 0.88881 0.89435 0.78252 -0.04149 -0.12105 0.17965 1.17435 0.81393 0.75327 0.43197 0.90414 0.91117 0.79241 -0.12733 -0.31659 0.20975 1.17441 0.81379 0.75293 0.60612 0.90893 0.93587 0.75365 0.03311 0.16103 0.22606 1.17461 0.81373 0.78614 0.40601 0.90154 0.80104 0.76973 0.06600 0.13184 0.13861 1.17438 0.81387 0.75421 0.45421 0.85974 0.83744 0.90059 0.02472 0.07450 -0.18576 1.17439 0.81397 0.75353 0.56605 0.91335 0.94270 0.75193 0.03766 0.15808 0.23278 1.17441 0.81396 0.75244 0.57594 0.92105 0.92971 0.75086 0.12050 0.12560 0.24186 1.17417 0.81427 0.71999 0.74798 0.94459 0.87448 0.92001 0.25369 0.17761 0.21766 1.17449 0.81399 0.77776 0.32894 0.76225 0.96397 0.79623 -0.02104 -0.10844 0.19056 1.17434 0.81407 0.74848 0.55478 0.92807 0.91533 0.78585 0.10279 0.11118 0.24017 1.17431 0.81408 0.74339 0.55104 0.91333 0.92218 0.80502 0.05177 0.12524 0.27587 1.17440 0.81397 0.75416 0.55878 0.86358 0.83627 0.90566 0.21123 0.18416 0.07353 1.17441 0.81400 0.75505 0.56194 0.83453 0.83040 0.93748 0.12061 0.12833 0.21709 1.17441 0.81414 0.75461 0.52345 0.84799 0.83269 0.92530 0.07599 0.12402 0.16320 1.17441 0.81414 0.75472 0.53176 0.86260 0.84051 0.90240 0.19035 0.15903 0.00265 1.17444 0.81415 0.75735 0.53693 0.85135 0.83977 0.90429 0.13630 0.18836 0.03065 1.17435 0.81431 0.74882 0.68888 0.91737 0.75415 0.96363 0.19905 0.08998 0.18583 0.51545 0.23794 0.51840 0.22442 0.51574 0.25147 0.50738 0.27136 0.50878 0.25809 0.50338 0.21062 0.51124 0.23570 0.51525 0.24111 0.51535 0.21910 0.51167 0.21952 0.51575 0.25468 0.51564 0.25374 0.51571 0.25353 0.51143 0.26346 0.51151 0.26452 0.51264 0.23814 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 C 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 -0.258384 -0.237809 0.222092 0.452947 -0.365896 0.010753 0.292096 -0.344432 -0.406331 -0.844436 0.321292 -0.375046 -0.376224 -0.375734 -0.373837 -0.235812 -0.232577 -0.233585 -0.536377 0.246610 0.257182 0.232788 0.221262 0.233128 0.286009 0.253058 0.243644 0.265547 0.268810 0.229577 0.230621 0.230759 0.225109 0.223973 0.249223 0.00000 1.45237607e+00 1.54297389e+00 -1.04498286e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6916 3.9218 -2.6561 6.0053 -99.0170 -104.1092 -114.6212 -1.8029 3.5169 0.9047 6.8988 1.8066 -8.7054 -1.8029 3.5169 0.9047 78.5839 13.2623 -6.4156 26.9718 136.4961 -30.1455 -12.0644 21.9656 -12.2796 -20.2268 -7401.2432 -1312.4493 -705.5182 271.6215 118.2249 74.3283 269.2356 308.3697 267.5519 -1429.9028 -1505.8986 -352.7757 50.0122 118.2200 -9.3057 0 -806.766762 4.715E-9 4.347E-6 5.1290685,1.3431538,-6.4722223,-1.3403848,2.6147154,0.6726165 C01 [X(C17H16O2)] 1.4523761 1.5429739 -1.0449829 @ 0.000007406 0.000002248 0.000004201 -0.000010203 -0.000004945 0.000005301 0.000010223 0.000010068 -0.000011542 0.000007444 0.000001527 -0.000001567 -0.000009827 -0.000002295 0.000005117 0.000001384 0.000006022 -0.000006980 0.000006381 -0.000006840 -0.000000843 -0.000002156 0.000002612 0.000001237 -0.000002045 -0.000002853 0.000002779 0.000006430 0.000005210 0.000003786 0.000000149 -0.000005657 0.000001971 0.000000097 -0.000000708 -0.000000185 -0.000000961 -0.000001523 0.000000580 -0.000003208 0.000007282 -0.000005345 0.000001149 0.000001621 0.000000356 0.000007728 -0.000002118 -0.000000957 -0.000000038 0.000006029 -0.000006345 -0.000004086 0.000004482 0.000004494 -0.000000938 -0.000014537 0.000002616 -0.000001699 0.000000146 0.000001055 -0.000001737 -0.000004649 -0.000001034 0.000000969 0.000000394 -0.000000215 -0.000007747 -0.000003456 -0.000000765 -0.000006201 0.000001921 -0.000001221 -0.000006415 -0.000003693 -0.000004342 -0.000000830 -0.000003199 0.000000947 -0.000000374 -0.000000603 0.000004507 0.000001725 0.000000947 -0.000000102 -0.000001883 0.000002081 -0.000001559 0.000001235 0.000003087 -0.000001579 0.000000588 0.000002227 -0.000000201 0.000003853 0.000004196 -0.000002923 0.000001710 -0.000001773 0.000004141 0.000002028 0.000000260 0.000002072 -0.000000151 -0.000003510 0.000002542 236.1806999999999 AuxInfo=1/0/N:10,19,18,16,17,14,15,8,9,12,13,5,3,4,7,11,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s6;s4;s4;s3;s1;s8s11;s9s11;s7;s7;s14;s15;s16s17;s1;s5;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000288951 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:10,19,18,16,17,14,15,8,9,12,13,5,3,4,7,11,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s6;s4;s4;s3;s1;s8s11;s9s11;s7;s7;s14;s15;s16s17;s1;s5;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31556.inp" -scrdir="/scratch/" chk=000288951-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 000288951 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 12 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 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 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| 0.000173 0.000040 0.100064 0.029238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.743493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.7853366756 222 520 222 67 67 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 0 236.1806999999999 AuxInfo=1/0/N:10,19,18,16,17,14,15,8,9,12,13,5,3,4,7,11,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s6;s4;s4;s3;s1;s8s11;s9s11;s7;s7;s14;s15;s16s17;s1;s5;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.098779 0.000000 6.740449 2.409605 0.000000 4.257989 4.948027 2.591686 0.000000 5.723937 3.604620 1.382937 1.467155 0.000000 8.146845 1.276688 1.500935 3.910376 2.485839 0.000000 8.664114 2.399050 2.624225 4.449489 3.010765 1.510023 0.000000 3.682005 5.573040 3.220578 1.432171 2.577934 4.702996 5.491086 0.000000 3.751478 6.016802 3.799687 1.426789 2.473501 4.914294 5.146460 2.437645 0.000000 6.832374 2.829615 1.516428 3.226182 2.578573 2.546437 3.931967 3.199194 4.605783 0.000000 1.398348 7.738252 5.375775 2.863149 4.327566 6.761749 7.269871 2.447680 2.436779 5.583870 0.000000 2.381958 6.959583 4.612332 2.470539 3.847196 6.087627 6.809834 1.402141 2.809320 4.521803 1.419341 0.000000 2.496275 7.329813 5.046755 2.483875 3.790328 6.262803 6.543830 2.832927 1.407483 5.620727 1.418757 2.455423 0.000000 8.351350 3.630907 3.157590 4.366831 3.136709 2.573743 1.421195 5.412752 4.918536 4.508088 6.998368 6.631155 6.244458 0.000000 9.833906 2.866747 3.834176 5.650114 4.222541 2.513027 1.421053 6.767955 6.196440 5.054876 8.441204 8.068748 7.601478 2.449186 0.000000 9.254801 4.791996 4.549972 5.498248 4.382355 3.860742 2.458937 6.618698 5.793684 5.920083 7.946984 7.743060 7.058855 1.412771 2.825092 0.000000 10.600061 4.243915 5.038542 6.554143 5.206573 3.819046 2.457989 7.758111 6.899042 6.343615 9.231419 8.995572 8.270497 2.827286 1.409297 2.448376 0.000000 10.337971 5.042748 5.331899 6.491933 5.275288 4.349339 2.841799 7.696427 6.723656 6.711649 9.011479 8.853946 8.028077 2.449898 2.448104 1.413871 1.416351 0.000000 1.466918 10.073301 7.742696 5.170358 6.589115 9.062678 9.417689 4.899200 4.300128 8.018284 2.453217 3.727901 2.893962 9.045209 10.495324 9.796881 11.136276 10.814812 0.000000 6.206774 3.822057 2.109436 2.152261 1.099270 2.611702 2.576186 3.484298 2.580527 3.528989 4.821636 4.614618 3.984885 2.578909 3.641123 3.627486 4.435428 4.432359 6.873027 0.000000 4.530394 5.189578 3.002640 2.194049 2.844596 4.479474 5.459512 1.091314 3.436823 2.539610 3.426011 2.148687 3.923674 5.477112 6.769588 6.776884 7.852584 7.859108 5.844827 3.892179 0.000000 4.649434 5.981563 4.011610 2.178216 2.652566 4.841846 4.799956 3.433900 1.097070 5.084212 3.426972 3.906364 2.162028 4.556577 5.683156 5.248268 6.237283 6.045126 4.953442 2.290701 4.350447 0.000000 6.805592 3.528762 2.182652 3.512954 3.072268 3.192604 4.423568 3.181676 4.938357 1.107822 5.627687 4.429822 5.839150 4.732831 5.661052 6.123830 6.865613 7.065445 8.075946 4.053426 2.290959 5.529260 0.000000 6.212054 3.643910 2.184613 3.053986 2.829339 3.377918 4.742824 2.796440 4.363831 1.104152 5.039384 3.966510 5.205773 5.326001 5.811263 6.724051 7.109502 7.505283 7.416528 3.849807 2.200347 4.967583 1.789355 0.000000 7.879502 2.292985 2.141892 4.250319 3.421602 2.542732 4.034329 4.282739 5.584414 1.102486 6.641782 5.580339 6.645585 4.855643 4.948487 6.234296 6.306102 6.857043 9.059926 4.222887 3.591742 5.962924 1.785138 1.793014 0.000000 2.557597 7.604440 5.331484 3.468083 4.752779 6.828744 7.656757 2.180806 3.903200 4.967982 2.165374 1.094223 3.436110 7.490402 8.947594 8.639008 9.920715 9.785816 4.021760 5.601990 2.490835 5.000163 4.720198 4.354635 5.977082 0.000000 2.792093 8.160259 5.956542 3.464988 4.641355 7.067605 7.196803 3.926760 2.167863 6.637723 2.195490 3.455528 1.093962 6.842639 8.150969 7.496229 8.692549 8.393857 2.595599 4.635102 5.017532 2.477378 6.898427 6.228826 7.637638 4.348492 0.000000 7.608588 3.947069 2.889542 3.780642 2.751006 2.800841 2.182534 4.668551 4.436135 4.114750 6.287851 5.846585 5.675897 1.094997 3.442557 2.175863 3.921942 3.440356 8.378661 2.457764 4.705094 4.277919 4.135308 4.914800 4.646696 6.650321 6.353048 0.000000 10.260351 2.576839 4.066706 6.068391 4.640402 2.676366 2.167101 7.123483 6.679032 5.093632 8.869650 8.442789 8.076194 3.433036 1.095005 3.919607 2.186078 3.447629 10.955764 4.194964 7.062362 6.208541 5.825951 5.782045 4.791758 9.288744 8.651237 4.335976 0.000000 9.266569 5.738660 5.228451 5.828266 4.908852 4.745316 3.449480 6.885292 6.012277 6.557971 8.030250 7.897491 7.157817 2.175884 3.920648 1.095730 3.442399 2.179788 9.749291 4.183028 7.091825 5.492742 6.622880 7.345859 6.977953 8.770698 7.533746 2.501951 5.014953 0.000000 11.540226 4.916602 5.971212 7.517410 6.172313 4.686574 3.449121 8.743872 7.808130 7.228556 10.176618 9.976768 9.170533 3.922941 2.174239 3.441566 1.095656 2.181232 12.028041 5.386812 8.844665 7.087681 7.811167 7.964377 7.094412 10.913969 9.539424 5.017565 2.521520 4.348500 0.000000 11.110696 6.110049 6.407160 7.421245 6.275165 5.445004 3.937717 8.646588 7.532360 7.795632 9.820942 9.749442 8.780579 3.442972 3.440962 2.180497 2.182711 1.095918 11.496366 5.382805 8.854678 6.786705 8.120584 8.584390 7.949324 10.695608 9.053165 4.345191 4.355771 2.512418 2.513680 0.000000 2.133286 9.976751 7.741081 5.215216 6.569815 9.002634 9.355775 5.125327 4.223595 8.075262 2.773590 4.094143 2.877642 9.102126 10.331773 9.845651 10.977800 10.753550 1.106917 6.782920 6.117239 4.745889 8.281239 7.415987 9.067088 4.520144 2.391318 8.546006 10.723483 9.885846 11.807236 11.435984 0.000000 2.133778 10.159660 7.817905 5.230937 6.582539 9.065828 9.253885 5.136904 4.231510 8.255154 2.781239 4.100056 2.884134 8.734842 10.324345 9.357673 10.843151 10.396121 1.107025 6.736755 6.120116 4.750785 8.274771 7.782444 9.322152 4.518045 2.390214 8.063967 10.879865 9.206038 11.741999 11.001857 1.810664 0.000000 2.049023 11.034170 8.692066 6.146344 7.589449 10.051574 10.457150 5.716026 5.364164 8.855697 3.326314 4.430572 3.964945 10.077001 11.559081 10.841206 12.217838 11.885664 1.099468 7.927883 6.579202 6.048959 8.853863 8.207611 9.893449 4.482695 3.689629 9.371389 12.009014 10.764726 13.117755 12.565122 1.804966 1.804757 0.000000 C17H16O2 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 0 236.1806999999999 AuxInfo=1/0/N:10,19,18,16,17,14,15,8,9,12,13,5,3,4,7,11,6,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s6;s4;s4;s3;s1;s8s11;s9s11;s7;s7;s14;s15;s16s17;s1;s5;s8;s9;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7720326 0.1546718 0.1348840 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= 9140 LenP2D= 29427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.32D-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= 214 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.476365730029 -806.571216462185 -0.094850732156 -806.611631752836 -0.040415290651 -804.803953416993 1.807678335843 -806.561984996970 -1.758031579977 -806.751080772297 -0.189095775327 -806.763196979253 -0.012116206956 -806.766209596020 -0.003012616767 -806.766792396705 -0.000582800685 -806.766813773940 -0.000021377235 -806.766702825932 0.000110948008 -806.766701815502 0.000001010430 -806.766703662582 -0.000001847080 -806.766703721347 -0.000000058765 -806.766703867053 -0.000000145706 -806.766703886586 -0.000000019533 -806.766703886938 -0.000000000352 -806.766703886988 -0.000000000050 -806.766703887003 -0.000000000015 -806.766703887 19 8.026406236530e+02 -4.381410934192e+03 1.520218269977e+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=311923002. 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= 1.04D-14 1.00D-09 XBig12= 1.15D+03 2.32D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 3.17D+02 3.16D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.12D+00 9.89D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 5.77D-04 1.82D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.32D-08 1.76D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.10D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.46D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.574 -14.221 196.934 16.858 2.598 117.415 645.707 -89.222 431.982 62.185 -0.567 219.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2464.800S 2018-04-13T23:51:23.000+02:00 -18.80658 -18.74023 -9.97859 -9.97702 -9.96169 -9.92434 -9.92047 -9.91927 -9.91899 -9.91848 -9.91728 -9.91708 -9.91484 -9.91394 -9.91391 -9.91283 -9.91140 -9.90913 -9.88380 -0.98221 -0.93269 -0.79116 -0.78168 -0.74034 -0.70106 -0.69148 -0.68414 -0.67949 -0.65446 -0.61861 -0.58346 -0.56448 -0.55305 -0.54477 -0.52219 -0.49185 -0.48273 -0.45872 -0.43885 -0.43126 -0.42439 -0.41814 -0.40786 -0.40542 -0.39340 -0.38824 -0.37911 -0.37746 -0.37273 -0.36258 -0.35114 -0.34979 -0.33848 -0.33203 -0.32366 -0.31624 -0.30911 -0.30589 -0.30167 -0.29798 -0.28990 -0.24419 -0.23935 -0.23182 -0.23119 -0.19416 -0.19161 -0.09875 -0.05694 -0.04935 -0.04233 -0.01084 0.03056 0.03254 0.07851 0.08167 0.09238 0.09813 0.10215 0.10575 0.11667 0.12791 0.13230 0.13655 0.14311 0.14698 0.15211 0.15789 0.15850 0.16297 0.16616 0.17278 0.18133 0.18838 0.19935 0.20623 0.21076 0.21680 0.22036 0.22118 0.24108 0.24306 0.24906 0.25963 0.26852 0.27327 0.28119 0.28184 0.28419 0.28604 0.29358 0.30198 0.31880 0.32527 0.32976 0.33422 0.33605 0.34674 0.35067 0.35542 0.35944 0.36776 0.37135 0.37612 0.38027 0.38333 0.39289 0.39612 0.40004 0.40676 0.40809 0.41724 0.42181 0.42650 0.42930 0.43524 0.44792 0.45114 0.45324 0.46706 0.48398 0.49466 0.51184 0.51557 0.52277 0.52364 0.54000 0.56371 0.57679 0.59218 0.59377 0.60487 0.61594 0.62163 0.63433 0.65770 0.66712 0.68672 0.69775 0.72572 0.73109 0.74672 0.77211 0.77414 0.81338 0.82220 0.84255 0.85288 0.89325 0.89540 0.90811 0.91988 0.93289 0.93846 0.95754 0.97214 0.98652 0.99468 1.02209 1.03533 1.03807 1.04380 1.07010 1.07487 1.09701 1.10039 1.11257 1.12307 1.14093 1.15680 1.17108 1.18681 1.20462 1.24245 1.26730 1.32049 1.33602 1.39249 1.43838 1.47800 1.49515 1.67091 1.77290 22.26341 22.38651 22.48665 22.50115 22.52933 22.55087 22.55937 22.57166 22.59818 22.63387 22.65444 22.66774 22.68952 22.71837 22.76704 22.77060 22.77881 41.54391 41.55710 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 C 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 -0.258412 -0.237802 0.222126 0.453078 -0.365855 0.010740 0.292072 -0.344551 -0.406397 -0.844374 0.321288 -0.375075 -0.376169 -0.375767 -0.373795 -0.235806 -0.232588 -0.233593 -0.536374 0.246626 0.257181 0.232814 0.221254 0.233102 0.286019 0.253071 0.243620 0.265543 0.268787 0.229576 0.230608 0.230753 0.225118 0.223964 0.249215 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 C C C C C C C C C C C C C C C C C -0.258412 -0.237802 0.222126 0.453078 -0.119229 0.010740 0.292072 -0.087370 -0.173583 -0.103997 0.321288 -0.122005 -0.132549 -0.110224 -0.105008 -0.006230 -0.001980 -0.002839 0.161923 0.00000 1.50032266e+00 -1.82476463e+00 4.71530137e-02 3.44574500e+02 -1.42210288e+01 1.96933571e+02 1.68575757e+01 2.59828664e+00 1.17415111e+02 -13.7493 -3.7762 -0.0005 -0.0001 0.0007 4.2824 22.6514 37.5168 47.4567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6201 37.5111 47.4429 66.7374 79.0837 109.2755 123.1115 152.3181 197.1785 208.3446 217.8078 237.5830 248.1432 307.9055 334.9550 357.9376 367.6300 405.8023 407.5114 418.8660 448.4868 470.6672 523.4637 538.7041 571.4154 613.4490 624.0208 654.5416 696.7572 708.9963 730.5750 739.3622 755.6441 794.6489 813.2580 827.7467 840.8935 862.0292 915.5716 927.5691 944.9082 957.8821 968.4960 983.9313 987.8135 989.1222 998.5945 1002.3207 1014.6874 1032.4832 1036.6962 1082.6652 1111.7903 1118.3905 1150.5557 1157.8902 1173.0982 1183.4403 1188.4951 1232.8342 1245.3758 1267.2703 1312.6785 1317.3330 1358.8743 1380.0220 1383.5733 1406.5151 1429.9612 1431.6091 1436.2446 1465.7951 1467.5348 1471.4511 1475.3632 1490.4758 1499.3100 1520.2087 1565.4629 1584.5854 1606.0520 1610.4689 1620.3637 2964.6132 2971.1638 3054.8965 3056.8214 3094.4323 3097.3399 3124.2366 3125.4307 3130.3021 3136.0800 3148.5601 3157.7311 3160.0619 3164.3964 3167.7418 3195.6664 3.6568 4.7690 4.2606 3.7572 4.3022 3.6621 4.6812 4.4141 4.2568 2.0507 1.9307 1.4626 1.9611 3.6696 4.2355 5.3012 4.6700 4.4979 2.9909 2.9245 4.2763 3.5190 4.4035 2.2497 5.2377 6.4352 6.6969 5.4417 3.9265 1.6612 3.3938 4.3534 3.9484 2.3605 1.3520 3.3011 1.8613 1.2541 2.9286 1.5650 1.5484 1.4638 1.3558 8.4265 1.4118 5.4194 2.6737 1.3320 2.1251 1.7690 1.5071 1.5942 1.2595 1.4417 2.4297 1.3370 1.0563 1.2785 1.1221 2.1014 3.2839 3.9359 1.3783 1.3678 3.3531 6.3939 1.3557 1.8752 3.0278 2.5305 1.1713 1.0847 1.0499 1.0770 2.1812 1.0818 2.4682 7.6320 6.6512 6.0890 6.0038 6.4327 6.3079 1.0327 1.0395 1.1042 1.0940 1.0985 1.0876 1.0892 1.0849 1.0997 1.0883 1.0926 1.0960 1.0899 1.0938 1.1010 1.0939 0.0011 0.0040 0.0057 0.0099 0.0159 0.0258 0.0418 0.0603 0.0975 0.0524 0.0540 0.0486 0.0711 0.2050 0.2800 0.4002 0.3719 0.4364 0.2926 0.3023 0.5068 0.4593 0.7109 0.3847 1.0076 1.4268 1.5365 1.3736 1.1231 0.4920 1.0673 1.4021 1.3283 0.8782 0.5268 1.3326 0.7755 0.5491 1.4464 0.7933 0.8146 0.7913 0.7493 4.8065 0.8117 3.1239 1.5709 0.7884 1.2891 1.1111 0.9543 1.1010 0.9173 1.0625 1.8950 1.0561 0.8565 1.0550 0.9338 1.8818 3.0008 3.7242 1.3993 1.3985 3.6481 7.1744 1.5291 2.1857 3.6477 3.0556 1.4235 1.3731 1.3322 1.3739 2.7973 1.4160 3.2689 10.3919 9.6037 9.0080 9.1242 9.8299 9.7579 5.3478 5.4066 6.0714 6.0230 6.1973 6.1473 6.2639 6.2441 6.3490 6.3060 6.3815 6.4389 6.4125 6.4533 6.5095 6.5817 0.4820 0.1164 0.2586 4.1500 0.1974 5.8260 2.3998 1.0860 0.8950 1.5889 2.6748 4.4570 0.6178 1.2259 9.4732 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