Gaussian 09 GINC-KIMIK2030 CBGUSER 000261834 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.1815999999998 0 1 AuxInfo=1/0/N:20,16,17,13,14,18,19,23,11,9,10,15,22,21,8,12,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)(20,21,22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:37O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;;s1s8;s9s11;s10s11;s12;s9;s10;s15;s15;s11;s6s19;s7s18;s21s22;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15268.inp" -scrdir="/scratch/" chk=000261834.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 000261834 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 12 6 7 6 7 21 22 9 10 12 13 16 14 17 13 14 20 15 24 25 18 19 26 27 28 29 30 31 22 32 21 33 34 35 36 23 23 37 1.2092 1.2166 1.2178 1.2173 1.2168 1.4843 1.4833 1.4094 1.4094 1.4848 1.3988 1.4929 1.3988 1.4929 1.4035 1.4035 1.4923 1.5123 1.0878 1.0878 1.3977 1.4025 1.0987 1.0991 1.1031 1.1031 1.0991 1.0987 1.4066 1.1028 1.4038 1.1047 1.0989 1.1016 1.0989 1.4016 1.4004 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 3 3 5 9 9 10 8 8 13 8 8 14 13 13 14 1 1 8 9 9 11 10 10 11 12 12 18 9 9 9 26 26 27 10 10 10 29 29 30 15 15 22 15 15 21 11 11 11 34 34 35 6 6 19 7 7 18 21 21 22 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 4 21 21 5 22 22 10 12 12 13 16 16 14 17 17 14 20 20 8 15 15 11 24 24 11 25 25 18 19 19 26 27 28 27 28 28 29 30 31 30 31 31 22 32 32 21 33 33 34 35 36 35 36 36 19 23 23 18 23 23 22 37 37 125.8129 117.1472 117.0399 125.7116 117.0662 117.2221 120.2561 119.8476 119.8482 119.5433 120.0035 120.4531 119.5435 120.0035 120.453 119.8319 120.08 120.0829 124.1861 119.6584 116.1555 120.3992 119.8525 119.7468 120.3992 119.8521 119.7472 121.648 118.1889 120.1631 112.0531 112.846 111.039 106.7848 107.2924 106.4733 111.0389 112.8459 112.0534 106.4732 107.2924 106.7848 119.3839 121.0418 119.5744 119.5178 120.0565 120.4257 112.5509 110.5752 112.547 106.9746 106.8827 106.9745 119.4882 119.2096 121.3022 119.2658 119.2827 121.4516 118.1815 120.8653 120.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 3 3 5 5 10 10 12 12 9 9 12 12 9 9 10 10 8 8 16 16 8 8 8 13 13 13 8 8 17 17 8 8 8 14 14 14 14 14 20 20 13 13 20 20 13 13 13 14 14 14 1 1 8 8 12 12 19 19 12 12 18 18 15 15 32 32 15 15 33 33 6 6 19 19 7 7 18 18 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 20 20 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 19 23 19 23 18 23 18 23 13 16 13 16 14 17 14 17 1 15 1 15 11 24 11 24 26 27 28 26 27 28 11 25 11 25 29 30 31 29 30 31 9 24 9 24 10 25 10 25 34 35 36 34 35 36 18 19 18 19 22 32 22 32 21 33 21 33 7 23 7 23 6 23 6 23 22 37 22 37 21 37 21 37 0.0074 -179.9925 -179.9942 0.0058 0.0048 -179.995 -179.9934 0.0067 -1.8641 178.1571 -179.3355 0.6857 1.8642 -178.1569 179.3355 -0.6855 88.7409 -91.2569 -88.7409 91.2613 0.7939 -179.6565 -179.2274 0.3222 59.9707 -179.4473 -59.9923 -120.0079 0.5741 120.0291 -0.794 179.6563 179.2271 -0.3226 59.9922 179.4469 -59.9709 -120.029 -0.5743 120.0078 0.2682 -179.282 179.4358 -0.1143 -0.2681 179.282 -179.4358 0.1144 150.903 -89.5238 30.0468 -29.9315 89.6418 -150.7877 179.9883 -0.0114 -0.0138 179.9865 -179.9991 0.0013 0.0006 -179.999 179.9999 0.0002 0.0002 -179.9994 179.9993 -0.0008 -0.0011 179.9988 179.9993 -0.0008 -0.0011 179.9988 -179.9995 0.0005 0.0006 -179.9995 -179.9999 0.0001 0.0003 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11899 LenP2D= 37936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.83D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00577 0.00584 0.00590 0.00603 0.00790 0.00857 0.00859 0.00867 0.00966 0.01524 0.01564 0.01571 0.01588 0.01641 0.01642 0.01691 0.01985 0.02035 0.02046 0.02053 0.02055 0.02055 0.02061 0.02076 0.02077 0.02079 0.02089 0.07170 0.07176 0.07180 0.07232 0.07249 0.07297 0.09741 0.15504 0.15926 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16069 0.17756 0.22722 0.23446 0.23503 0.23542 0.23980 0.24903 0.24988 0.24994 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25031 0.25827 0.29471 0.31650 0.33130 0.33155 0.33179 0.33243 0.33339 0.33352 0.33368 0.33515 0.33745 0.33786 0.33796 0.33799 0.33815 0.33831 0.33959 0.34133 0.34943 0.35073 0.35073 0.41126 0.41153 0.41527 0.41646 0.44414 0.44558 0.45121 0.45262 0.45265 0.45537 0.45776 0.48090 0.66325 0.96465 0.96695 0.96863 0.99964 RFO step: Lambda=-3.95462649D-05 EMin= 5.76597432D-03 1 2 3 0.00268631 0.00000542 0.00000000 0.00000221 0.00000056 0.00000056 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 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 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 2.38718 2.43200 2.43447 2.43413 2.43319 2.83105 2.82792 2.69163 2.69161 2.85530 2.67340 2.87348 2.67342 2.87348 2.67652 2.67650 2.86892 2.86638 2.07356 2.07356 2.67456 2.68044 2.09283 2.08356 2.08923 2.08923 2.08356 2.09283 2.66247 2.06793 2.65448 2.06820 2.08628 2.09259 2.08629 2.66213 2.65695 2.06533 2.18114 2.05168 2.05036 2.17966 2.05075 2.05277 2.11266 2.08505 2.08507 2.06776 2.11316 2.10223 2.06776 2.11316 2.10223 2.06289 2.11004 2.11006 2.13527 2.08599 2.06193 2.12759 2.07283 2.08277 2.12759 2.07282 2.08277 2.12016 2.07201 2.09102 1.95463 1.93676 1.94125 1.87591 1.86804 1.88376 1.94125 1.93676 1.95463 1.88376 1.86804 1.87592 2.07561 2.11557 2.09201 2.07706 2.09148 2.11465 1.94643 1.93531 1.94643 1.87239 1.88753 1.87237 2.07800 2.06249 2.14269 2.07479 2.06524 2.14315 2.03684 2.12270 2.12365 0.00137 -3.14021 3.14012 -0.00147 -0.00129 3.14030 -3.14036 0.00123 -0.01626 3.11666 -3.12671 0.00622 0.01627 -3.11665 3.12671 -0.00621 1.55531 -1.58609 -1.55563 1.58616 0.00914 -3.13444 -3.12384 0.01577 1.04796 -3.13884 -1.04150 -2.10248 -0.00608 2.09125 -0.00915 3.13444 3.12383 -0.01578 1.04150 3.13883 -1.04796 -2.09125 0.00609 2.10248 -0.00221 3.14137 3.11882 -0.02078 0.00222 -3.14138 -3.11882 0.02078 2.63846 -1.55927 0.52616 -0.52425 1.56121 -2.63655 3.14155 -0.00003 -0.00023 3.14138 -3.14157 0.00002 0.00000 -3.14159 3.14159 -0.00001 0.00001 -3.14159 3.14158 0.00000 -0.00001 3.14159 3.14157 -0.00003 -0.00002 3.14157 -3.14157 0.00000 0.00003 -3.14158 3.14159 0.00002 -0.00002 -3.14159 0.00001 -0.00018 -0.00012 -0.00011 -0.00013 -0.00125 -0.00130 -0.00004 -0.00004 -0.00036 -0.00004 -0.00013 -0.00004 -0.00013 -0.00007 -0.00007 -0.00004 -0.00040 -0.00012 -0.00012 -0.00019 -0.00016 -0.00008 -0.00004 0.00004 0.00004 -0.00004 -0.00008 0.00030 0.00002 0.00031 0.00000 -0.00005 0.00002 -0.00005 0.00017 0.00021 -0.00003 -0.00062 0.00033 0.00029 -0.00058 0.00030 0.00028 -0.00013 0.00006 0.00007 0.00011 -0.00012 0.00001 0.00012 -0.00012 0.00001 0.00012 -0.00006 -0.00006 -0.00028 -0.00001 0.00029 -0.00011 0.00009 0.00002 -0.00011 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0.00186 0.00143 -0.00166 -0.00209 -0.00114 -0.00272 0.00234 0.00076 0.00081 -0.00075 0.00040 -0.00116 -0.00173 -0.00126 -0.00211 -0.00130 -0.00083 -0.00169 -0.00081 0.00075 -0.00038 0.00118 0.00213 0.00127 0.00175 0.00169 0.00083 0.00130 0.00022 0.00179 0.00038 0.00195 -0.00022 -0.00179 -0.00039 -0.00195 -0.00033 -0.00013 0.00008 -0.00015 0.00006 0.00027 -0.00084 -0.00085 0.00070 0.00069 -0.00004 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 2.38758 2.43228 2.43485 2.43453 2.43355 2.82447 2.82111 2.69130 2.69129 2.85337 2.67320 2.87278 2.67321 2.87278 2.67614 2.67612 2.86859 2.86371 2.07298 2.07298 2.67394 2.67984 2.09233 2.08324 2.08924 2.08924 2.08324 2.09234 2.66343 2.06806 2.65542 2.06825 2.08594 2.09248 2.08595 2.66282 2.65771 2.06525 2.17742 2.05368 2.05209 2.17612 2.05259 2.05447 2.11197 2.08533 2.08537 2.06845 2.11254 2.10217 2.06845 2.11253 2.10217 2.06371 2.10964 2.10966 2.13312 2.08597 2.06409 2.12683 2.07352 2.08283 2.12682 2.07353 2.08283 2.11929 2.07326 2.09064 1.95499 1.93786 1.94096 1.87550 1.86831 1.88265 1.94096 1.93786 1.95498 1.88265 1.86831 1.87550 2.07714 2.11493 2.09112 2.07845 2.09098 2.11375 1.94713 1.93538 1.94712 1.87216 1.88646 1.87213 2.07912 2.06397 2.14009 2.07599 2.06681 2.14039 2.03966 2.12111 2.12241 -0.00096 3.14064 -3.14071 0.00089 -0.00090 3.14068 -3.14071 0.00087 -0.01813 3.11521 -3.12505 0.00829 0.01813 -3.11522 3.12505 -0.00829 1.55417 -1.58881 -1.55329 1.58692 0.00995 -3.13519 -3.12344 0.01461 1.04623 -3.14010 -1.04362 -2.10378 -0.00691 2.08956 -0.00995 3.13519 3.12345 -0.01460 1.04363 3.14011 -1.04621 -2.08956 0.00691 2.10378 -0.00199 -3.14003 3.11920 -0.01883 0.00200 3.14002 -3.11920 0.01883 2.63813 -1.55939 0.52624 -0.52440 1.56127 -2.63629 3.14071 -0.00088 0.00047 -3.14112 3.14157 -0.00001 -0.00002 3.14158 -3.14157 0.00001 0.00002 -3.14158 3.14159 0.00001 -0.00002 3.14159 3.14159 -0.00001 0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001303 0.000195 0.008833 0.002684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.978027e-05 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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 12 6 7 6 7 21 22 9 10 12 13 16 14 17 13 14 20 15 24 25 18 19 26 27 28 29 30 31 22 32 21 33 34 35 36 23 23 37 1.2632 1.287 1.2883 1.2881 1.2876 1.4981 1.4965 1.4243 1.4243 1.511 1.4147 1.5206 1.4147 1.5206 1.4164 1.4163 1.5182 1.5168 1.0973 1.0973 1.4153 1.4184 1.1075 1.1026 1.1056 1.1056 1.1026 1.1075 1.4089 1.0943 1.4047 1.0944 1.104 1.1073 1.104 1.4087 1.406 1.0929 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 2 2 4 3 3 5 9 9 10 8 8 13 8 8 14 13 13 14 1 1 8 9 9 11 10 10 11 12 12 18 9 9 9 26 26 27 10 10 10 29 29 30 15 15 22 15 15 21 11 11 11 34 34 35 6 6 19 7 7 18 21 21 22 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 4 21 21 5 22 22 10 12 12 13 16 16 14 17 17 14 20 20 8 15 15 11 24 24 11 25 25 18 19 19 26 27 28 27 28 28 29 30 31 30 31 31 22 32 32 21 33 33 34 35 36 35 36 36 19 23 23 18 23 23 22 37 37 124.9701 117.5528 117.4768 124.8854 117.4995 117.6149 121.0462 119.4644 119.4655 118.4741 121.075 120.4491 118.4739 121.0752 120.449 118.1952 120.8965 120.8976 122.3417 119.5183 118.1399 121.9019 118.7642 119.3338 121.9021 118.7641 119.3337 121.4761 118.7173 119.8066 111.9923 110.968 111.2254 107.482 107.031 107.9313 111.2253 110.968 111.9923 107.9315 107.0309 107.482 118.9234 121.213 119.8636 119.0067 119.8327 121.1606 111.5223 110.8853 111.5221 107.2802 108.1477 107.2789 119.0607 118.1722 122.7672 118.8767 118.3298 122.7935 116.7025 121.6215 121.6759 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002 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 2 2 4 4 3 3 5 5 10 10 12 12 9 9 12 12 9 9 10 10 8 8 16 16 8 8 8 13 13 13 8 8 17 17 8 8 8 14 14 14 14 14 20 20 13 13 20 20 13 13 13 14 14 14 1 1 8 8 12 12 19 19 12 12 18 18 15 15 32 32 15 15 33 33 6 6 19 19 7 7 18 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 21 21 21 21 22 22 22 22 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 20 20 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 19 23 19 23 18 23 18 23 13 16 13 16 14 17 14 17 1 15 1 15 11 24 11 24 26 27 28 26 27 28 11 25 11 25 29 30 31 29 30 31 9 24 9 24 10 25 10 25 34 35 36 34 35 36 18 19 18 19 22 32 22 32 21 33 21 33 7 23 7 23 6 23 6 23 22 37 22 37 21 37 21 0.0788 180.079 -180.0847 -0.0844 -0.0737 179.9257 -179.9292 0.0702 -0.9318 178.5715 -179.1471 0.3562 0.9321 -178.5709 179.1473 -0.3557 89.1126 -90.8762 -89.1312 90.8801 0.5236 -179.5899 -178.983 0.9035 60.0434 -179.8421 -59.6737 -120.463 -0.3486 119.8198 -0.5241 179.5899 178.9822 -0.9039 59.6734 179.8419 -60.0435 -119.8198 0.3487 120.4633 -0.1267 -180.0126 178.6952 -1.1906 0.127 180.0124 -178.695 1.1905 151.1726 -89.3395 30.1466 -30.0374 89.4506 -151.0633 179.9977 -0.0015 -0.0132 -180.0124 180.0011 0.0012 0.0002 180.0003 -180.0002 -0.0005 0.0006 -179.9997 179.9994 -0.0001 -0.0007 179.9998 179.9986 -0.0017 -0.0012 179.9986 180.0015 0.0002 0.0018 -179.9995 -180.0004 0.001 -0.0009 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 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1.03095 0.98686 0.04952 0.19041 0.29107 1.17421 0.81373 0.74559 0.42837 0.88216 0.84956 0.92793 0.00825 0.15194 -0.04405 1.17436 0.81381 0.75740 0.37878 0.89388 0.79606 0.90811 -0.06918 0.14385 -0.16592 1.17436 0.81381 0.75740 0.37877 0.89388 0.79606 0.90811 -0.06914 0.14388 -0.16603 1.17439 0.81397 0.76177 0.35744 0.87723 0.78278 0.93021 -0.04741 0.11033 -0.27770 1.17451 0.81353 0.78914 0.40087 0.95271 0.88477 0.67567 0.08773 0.08098 0.16600 1.17433 0.81392 0.74799 0.56852 0.89155 0.81681 0.93318 0.20583 0.25220 0.24305 1.17433 0.81392 0.74799 0.56849 0.89155 0.81681 0.93319 0.20595 0.25223 0.24317 1.17436 0.81374 0.75729 0.44666 0.92046 0.92384 0.77383 -0.14695 -0.31268 0.25227 1.17414 0.81424 0.72079 0.74439 0.92800 0.93390 0.89500 0.24174 0.23134 0.17863 1.17414 0.81424 0.72079 0.74440 0.92799 0.93389 0.89502 0.24172 0.23132 0.17866 1.17437 0.81376 0.75499 0.62912 0.96329 0.94152 0.71174 0.16814 0.14898 0.18151 1.17438 0.81386 0.75449 0.62186 0.91825 0.99123 0.70153 0.17711 0.21185 0.17170 1.17415 0.81429 0.72398 0.72618 0.89490 0.91772 0.94056 0.16748 0.21525 0.25587 1.17436 0.81384 0.76518 0.38434 0.82742 0.92262 0.83941 -0.08483 -0.27733 0.23311 1.17435 0.81384 0.76524 0.37495 0.95769 0.79097 0.84140 -0.29233 -0.04569 0.23516 1.17435 0.81389 0.75292 0.63728 0.96598 0.93517 0.71992 0.17659 0.18216 0.18134 0.51967 0.22657 0.51967 0.22656 0.51214 0.25457 0.51304 0.24365 0.50788 0.23616 0.50788 0.23616 0.51304 0.24365 0.51214 0.25457 0.49792 0.18057 0.49498 0.17489 0.51221 0.25846 0.50857 0.25147 0.51220 0.25847 0.49242 0.17352 -4.7420 -0.4137 0.0005 4.7600 -142.0958 -159.8214 -121.3493 1.6889 0.0068 0.0099 -1.0069 -18.7326 19.7395 1.6889 0.0068 0.0099 -167.4146 31.2646 0.0059 -18.4576 -46.1285 0.0509 -0.7263 2.7770 -0.0141 0.0213 -7933.2133 -2636.0653 -900.2973 -87.3588 0.9460 28.0858 0.4035 0.5755 0.2454 -1796.2888 -1296.8466 -504.6395 0.1833 0.2364 -12.4430 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 0 300.1815999999998 AuxInfo=1/0/N:20,16,17,13,14,18,19,23,11,9,10,15,22,21,8,12,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)(20,21,22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:37O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;;s1s8;s9s11;s10s11;s12;s9;s10;s15;s15;s11;s6s19;s7s18;s21s22;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.934420 0.000000 6.383670 7.161871 0.000000 6.397481 2.283786 6.330983 0.000000 7.220170 6.335303 2.283618 4.872108 0.000000 5.158880 1.286961 6.113271 1.288088 5.097080 0.000000 6.169195 6.113502 1.288264 5.092179 1.287588 4.986902 0.000000 2.433303 6.585303 4.997889 7.413268 6.518674 6.368045 5.269996 0.000000 3.312532 7.378848 5.240438 8.129493 6.912107 7.128901 5.661906 1.424348 0.000000 3.312672 7.378638 5.239422 8.129206 6.911466 7.129150 5.661723 1.424341 2.479939 0.000000 5.131365 9.385063 5.881329 9.986967 7.962575 9.050875 6.686108 2.842729 2.474923 2.474925 0.000000 1.263239 5.123532 5.167449 6.157918 6.186237 5.027246 5.060489 1.510960 2.535540 2.535548 4.353549 0.000000 4.587233 8.751115 5.664770 9.393195 7.616675 8.442609 6.350314 2.439577 1.414705 2.833566 1.416353 3.824376 0.000000 4.587339 8.750949 5.663846 9.392956 7.616104 8.442820 6.350153 2.439576 2.833562 1.414714 1.416344 3.824387 2.430577 0.000000 2.405133 4.195043 4.188049 4.816255 4.815841 3.802126 3.798524 2.597220 3.456102 3.456145 5.254574 1.516822 4.713137 4.713172 0.000000 3.496242 7.030775 5.644539 7.821043 7.018523 6.836584 5.876101 2.564522 1.520582 3.876695 3.863056 2.952466 2.548308 4.354006 3.632529 0.000000 3.496524 7.030335 5.642603 7.820443 7.017234 6.837136 5.875752 2.564519 3.876699 1.520582 3.863056 2.952491 4.354009 2.548314 3.632628 5.127792 0.000000 3.688267 5.028218 2.773214 5.026643 3.651354 4.301225 2.502177 2.971072 3.615285 3.615158 5.073428 2.558461 4.621537 4.621441 1.415315 3.927086 3.926861 0.000000 2.824469 2.777100 5.023700 3.649539 5.027355 2.502382 4.298261 3.887313 4.722034 4.722214 6.636297 2.525913 6.048085 6.048228 1.418430 4.628873 4.629266 2.451701 0.000000 6.617975 10.892193 6.824764 11.421243 9.026414 10.523571 7.784749 4.360775 3.864243 3.864256 1.518165 5.871458 2.553262 2.553269 6.740436 5.098878 5.098892 6.442829 8.134441 0.000000 4.228159 2.384186 4.778953 2.384170 4.169068 1.498129 3.767275 5.029795 5.785253 5.785418 7.625469 3.814053 7.048927 7.049065 2.432576 5.623861 5.624229 2.803097 1.404690 9.078943 0.000000 4.837482 4.779839 2.383145 4.163549 2.384028 3.766959 1.496471 4.379989 4.947827 4.947754 6.348289 3.837906 5.903184 5.903125 2.432487 5.078045 5.077915 1.408920 2.801792 7.640194 2.396132 0.000000 5.098749 3.645196 3.643535 2.759315 2.762206 2.494340 2.492624 5.274020 5.923014 5.923067 7.544795 4.372019 7.030298 7.030345 2.855497 5.855485 5.855613 2.471375 2.469757 8.903075 1.408738 1.405998 0.000000 5.406617 9.456349 6.180370 10.053873 8.141393 9.136256 6.916146 3.431511 2.167810 3.930844 2.175504 4.700584 1.097282 3.426676 5.521171 2.735720 5.451277 5.372893 6.811295 2.755395 7.762051 6.569564 7.698541 0.000000 5.406774 9.456072 6.178860 10.053474 8.140441 9.136603 6.915883 3.431507 3.930839 2.167816 2.175495 4.700597 3.426676 1.097281 5.521223 5.451272 2.735725 5.372746 6.811519 2.755409 7.762272 6.569470 7.698616 4.335631 0.000000 3.626313 6.353665 4.955867 6.933015 6.111640 6.036340 5.044718 2.902283 2.190876 4.255711 4.530461 2.934712 3.293354 4.887983 3.127521 1.107477 5.361914 3.279458 4.019403 5.800626 4.825988 4.246155 4.962232 3.510742 5.966317 0.000000 4.557023 8.000506 6.148385 8.705558 7.616098 7.778031 6.502076 3.476273 2.174334 4.653915 4.054202 4.043171 2.638927 4.853671 4.677169 1.102571 6.018676 4.810316 5.665644 5.037728 6.578933 5.878367 6.710467 2.360097 5.930476 1.782078 0.000000 3.037284 6.737296 6.499101 7.823936 7.688638 6.745854 6.583154 2.887079 2.179842 4.227717 4.507632 2.914952 3.279840 4.859844 3.796237 1.105571 5.324897 4.443166 4.561865 5.770091 5.685762 5.595897 6.169745 3.505904 5.935666 1.779330 1.785648 0.000000 3.037618 6.736826 6.497368 7.823321 7.687427 6.746437 6.582835 2.887074 4.227716 2.179840 4.507627 2.914978 4.859840 3.279845 3.796336 5.324895 1.105571 4.442963 4.562280 5.770099 5.686142 5.595778 6.169874 5.935664 3.505909 5.618433 6.270009 5.291211 0.000000 4.557311 7.999991 6.146015 8.704840 7.614514 7.778678 6.501653 3.476268 4.653915 2.174334 4.054198 4.043194 4.853673 2.638931 4.677271 6.018674 1.102571 4.810070 5.666072 5.037744 6.579351 5.878214 6.710615 5.930479 2.360101 6.310419 6.827263 6.270011 1.785649 0.000000 3.626595 6.353151 4.953564 6.932305 6.110095 6.036993 5.044297 2.902283 4.255719 2.190875 4.530466 2.934738 4.887992 3.293362 3.127642 5.361917 1.107476 3.279180 4.019875 5.800644 4.826436 4.245995 4.962392 5.966328 3.510747 5.367541 6.310424 5.618436 1.779329 1.782078 0.000000 4.049143 6.103878 2.431184 6.091956 3.977741 5.395256 2.700789 2.607736 3.084025 3.083704 4.182598 2.797371 3.834698 3.834445 2.192222 3.674290 3.673748 1.094302 3.452102 5.472246 3.897160 2.172090 3.451632 4.585087 4.584709 3.196546 4.436374 4.391021 4.390554 4.435773 3.195900 0.000000 2.494824 2.461208 6.094663 4.000539 6.098180 2.724345 5.392705 4.218454 5.071657 5.071914 7.055746 2.718506 6.444867 6.445071 2.180432 4.898824 4.899386 3.442549 1.094443 8.573259 2.182186 3.896235 3.459890 7.206880 7.207203 4.437990 5.951237 4.580672 4.581295 5.951853 4.438636 4.358846 0.000000 7.175250 11.287052 6.827691 11.701960 9.057380 10.857207 7.852661 4.879756 4.623294 4.115634 2.180242 6.367288 3.426950 2.719526 7.126720 5.954102 5.126216 6.712940 8.526834 1.104014 9.397578 7.832072 9.130544 3.750997 2.512727 6.556061 5.981371 6.657032 5.903425 4.854203 5.777532 5.706263 9.024023 0.000000 6.907980 11.442457 7.857826 12.144832 10.024503 11.179063 8.765696 4.857379 4.354522 4.355106 2.174786 6.335852 3.080461 3.081261 7.376953 5.526296 5.527238 7.248115 8.729797 1.107349 9.774285 8.511969 9.719490 3.186015 3.187395 6.365673 5.419908 6.037449 6.038334 5.421185 6.366534 6.341413 9.053451 1.780832 0.000000 7.175470 11.286949 6.827011 11.701577 9.056585 10.856700 7.851668 4.879762 4.115915 4.623057 2.180244 6.367297 2.719947 3.426620 7.126398 5.126691 5.953720 6.712351 8.526509 1.104020 9.397053 7.831298 9.129822 2.513530 3.750458 5.777708 4.854870 5.904114 6.656905 5.980857 6.555476 5.705626 9.023860 1.788009 1.780821 0.000000 6.168291 3.993697 3.995208 2.441901 2.447612 2.717198 2.717765 6.340039 6.946569 6.946625 8.512469 5.464911 8.009882 8.009932 3.948424 6.831964 6.832100 3.463398 3.460999 9.825136 2.189412 2.187500 1.092927 8.637304 8.637387 5.883950 7.629517 7.171807 7.171945 7.629678 5.884117 4.353340 4.364211 10.007785 10.682540 10.006960 0.000000 0.4050119 0.1512021 0.1262311 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11816 LenP2D= 37557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.40D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1101.52140152938 -1101.54456959696 -0.023168067584 -1091.61334260057 9.931226996393 -1101.45587961417 -9.842537013597 -1099.90176356776 1.554116046407 -1102.14047447937 -2.238710911611 -1102.14570192397 -0.005227444596 -1102.15470216532 -0.009000241351 -1102.16276699939 -0.008064834075 -1102.16349061181 -0.000723612414 -1102.16354018827 -0.000049576464 -1102.16354223898 -0.000002050704 -1102.16355112781 -0.000008888837 -1102.16379900642 -0.000247878609 -1102.16379916056 -0.000000154143 -1102.16379924572 -0.000000085157 -1102.16379937693 -0.000000131211 -1102.16379971404 -0.000000337104 -1102.16379973075 -0.000000016715 -1102.16379973157 -0.000000000823 -1102.16379973166 -0.000000000082 -1102.16379973169 -0.000000000031 -1102.16379973175 -0.000000000065 -1102.16379973 23 1.098847415060e+03 -6.291341218839e+03 2.231348764421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86564499e+00 -1.62781029e-01 2.04424072e-04 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 8 8 8 8 8 7 7 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 0.004727760 0.079191876 -0.000012912 0.000101754 0.097909932 -0.000023701 -0.089830417 -0.037917902 0.000030002 0.078729656 -0.058808197 -0.000013895 0.084790031 -0.049731730 0.000000303 -0.062451092 -0.031893673 0.000031748 0.004666486 0.069967029 -0.000022474 -0.011256375 -0.001313222 0.000005358 0.001948841 0.000139144 -0.004566640 0.001954617 0.000143610 0.004564919 -0.005234502 -0.005079777 0.000005879 0.002941165 -0.067806481 0.000008238 -0.000836971 -0.000044845 0.002939079 -0.000842029 -0.000048568 -0.002938892 -0.002443451 0.004728527 -0.000000455 0.003275891 0.006564524 -0.013151191 0.003278521 0.006569622 0.013148993 -0.007468296 -0.015991403 0.000006066 0.011988486 0.012847969 -0.000006481 -0.012337559 -0.006128370 0.000002424 -0.018010692 -0.003692103 0.000005126 -0.001900760 0.017016999 -0.000006369 0.013963545 -0.010140975 -0.000000789 -0.001959383 -0.001432941 -0.004934962 -0.001958300 -0.001431408 0.004934324 0.005587056 -0.001479253 -0.000790681 -0.002737427 -0.002117982 -0.000627064 0.001849381 0.001995754 -0.000175488 0.001849568 0.001995178 0.000173820 -0.002736978 -0.002118086 0.000628225 0.005587630 -0.001479205 0.000789514 0.004899198 0.002363476 -0.000001995 -0.001094386 -0.006273384 0.000002537 0.000197720 -0.001050881 0.003638491 -0.003904472 0.002046952 -0.000004622 0.000195488 -0.001059208 -0.003636504 -0.005529703 0.003558999 0.000000066 0.097909932 0.023623930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1102.19667892403 -1102.19667946899 -0.000000544964 -1102.19695935649 -0.000279887505 -1102.19695131154 0.000008044956 -1102.19695998415 -0.000008672613 -1102.19696019588 -0.000000211728 -1102.19696034375 -0.000000147867 -1102.19696035934 -0.000000015595 -1102.19696035943 -0.000000000090 -1102.19696036019 -0.000000000755 -1102.19696036024 -0.000000000058 -1102.19696036027 -0.000000000031 -1102.19696036 12 1.097181837070e+03 -6.228371395466e+03 2.201032775420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.829610 -18.829597 -18.828206 -18.828046 -18.792561 -14.240260 -14.238650 -10.026826 -10.015847 -10.015352 -9.984155 -9.979037 -9.978408 -9.976638 -9.937641 -9.937634 -9.931039 -9.929683 -9.914424 -9.914412 -9.908102 -9.908097 -9.903534 -1.139868 -1.138450 -0.987103 -0.985638 -0.984324 -0.866761 -0.805337 -0.792928 -0.772333 -0.730962 -0.727700 -0.689250 -0.678487 -0.659882 -0.649388 -0.630484 -0.619825 -0.561697 -0.552658 -0.538640 -0.534947 -0.507716 -0.499700 -0.499299 -0.496774 -0.494656 -0.487627 -0.466346 -0.465938 -0.455866 -0.450693 -0.421931 -0.403775 -0.402602 -0.397576 -0.393769 -0.386037 -0.383910 -0.380460 -0.377900 -0.376353 -0.370506 -0.369841 -0.356101 -0.337365 -0.320071 -0.311689 -0.311592 -0.303182 -0.299280 -0.294555 -0.290203 -0.287151 -0.280909 -0.266965 -0.265203 -0.240869 -0.230941 -0.225875 -0.169258 -0.165185 -0.138346 -0.075916 -0.056608 -0.048742 -0.048687 0.013578 0.047239 0.053209 0.068089 0.072271 0.079514 0.085935 0.093843 0.099606 0.105143 0.111323 0.117026 0.121236 0.123737 0.132978 0.140055 0.144419 0.145896 0.147613 0.150248 0.154030 0.155888 0.164540 0.170345 0.178675 0.188414 0.194614 0.205743 0.206875 0.207151 0.220164 0.224029 0.235382 0.241293 0.243712 0.246832 0.257129 0.262280 0.262928 0.265839 0.274483 0.277851 0.282355 0.289092 0.292337 0.297563 0.317195 0.321571 0.323248 0.328829 0.338341 0.340969 0.343802 0.363106 0.364284 0.370857 0.378603 0.386274 0.398665 0.398995 0.402514 0.404232 0.410097 0.415596 0.421919 0.430770 0.437381 0.448791 0.468886 0.477863 0.488596 0.489263 0.502558 0.504286 0.508036 0.513161 0.518549 0.533075 0.534302 0.543955 0.549061 0.554570 0.566282 0.587832 0.596495 0.601430 0.619476 0.625007 0.631170 0.641873 0.650960 0.658467 0.665379 0.668034 0.678775 0.709468 0.723137 0.730335 0.754278 0.754412 0.770892 0.776954 0.785240 0.807039 0.813536 0.831852 0.845537 0.853736 0.880804 0.911217 0.929744 0.938797 0.943716 0.973455 0.982474 0.998759 1.003094 1.007525 1.030852 1.056731 1.061837 1.072434 1.083025 1.091951 1.102893 1.103100 1.107290 1.129900 1.163326 1.173913 1.191221 1.249474 1.268694 1.271226 1.293328 1.303361 1.316977 1.325371 1.376152 1.411871 1.422619 1.524639 1.539815 1.708359 1.720197 1.753910 22.227699 22.385792 22.507527 22.513530 22.537501 22.588476 22.594822 22.619521 22.626384 22.635021 22.652867 22.654556 22.691345 22.696280 22.724707 22.806120 31.300619 31.330276 41.418976 41.424452 41.519570 41.530331 41.542000 29.115931 29.117251 29.116491 29.116639 29.116416 22.046710 22.046749 15.954256 15.953629 15.953670 15.952495 15.951915 15.953163 15.952708 15.954541 15.955730 15.956032 15.951912 15.953189 15.954209 15.955316 15.955569 15.955885 2.503461 2.504936 2.626330 2.819143 2.820390 1.606441 1.504832 1.896111 1.749524 1.548307 1.491742 2.076613 1.878033 1.646915 1.360305 1.502949 1.634929 2.214547 1.959270 1.436933 1.931082 1.509799 1.661445 1.846233 1.949495 1.751067 1.809526 1.879680 2.143591 1.167720 2.195297 1.684540 1.565565 1.196246 1.132719 1.369902 1.462105 0.978819 1.208683 1.526330 1.247113 1.088357 1.348243 1.326626 1.224171 1.537577 1.453296 1.070888 1.490452 1.987685 2.376727 1.951898 2.388881 2.408628 2.589344 2.590561 2.036279 1.179892 1.602339 2.341124 2.442224 2.010809 2.037235 1.488171 1.508332 1.925758 3.021702 3.297317 1.898493 1.550156 1.180757 1.257583 1.122448 1.178882 1.547479 1.876055 1.543104 2.505771 1.867725 1.121322 1.493153 2.013318 1.059374 1.576710 1.351195 1.086616 1.181170 1.066091 1.204887 1.430515 2.538265 2.076035 1.159684 1.689665 2.676242 1.076967 2.052112 1.193952 1.029533 2.138563 1.523561 1.232307 1.626508 1.196127 1.394249 2.027075 1.513467 1.909340 2.001828 1.841956 1.381586 1.299603 1.586060 1.535657 2.112519 1.865805 2.461359 1.479020 1.618968 2.184115 2.230803 2.654649 2.135913 1.668569 1.573251 2.068071 2.120364 1.805894 1.724870 2.372613 2.402792 1.830975 2.501168 2.341678 2.379518 1.789570 2.232633 1.833559 1.773687 2.434502 2.292497 2.480204 2.292793 2.037804 2.840603 1.908718 2.338807 2.988380 2.085252 3.144416 2.176908 2.190941 2.143228 2.483061 3.058165 2.404191 2.541786 2.463971 2.526025 2.233546 2.289090 2.361860 2.257582 2.447328 2.544131 2.232656 2.458843 2.564553 2.435573 2.328643 2.229661 2.433039 2.475199 2.568991 3.128509 2.898067 3.018340 2.645055 2.666559 2.924229 2.867166 2.960021 3.155737 2.865799 2.819122 2.602234 2.815417 2.932349 2.851654 2.821107 2.714595 2.575399 2.706399 2.875737 2.971842 2.920619 2.960086 2.742783 2.665740 2.790930 2.664382 2.862591 2.665151 3.782553 4.007021 2.974135 3.041104 4.814487 4.848930 5.281279 5.250813 5.374966 57.410521 57.408383 57.408806 57.414752 57.415844 57.415979 57.401543 57.395908 57.394486 57.389666 57.397308 57.396972 57.394302 57.394127 57.384931 57.388507 80.067059 80.066951 105.851828 105.850944 105.839351 105.841110 105.836911 1.097181837070D+03 PT2703.100S Thu Mar 8 06:54:23 2018 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 O O O O O N N 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 -0.136009 -0.158754 -0.164277 -0.163084 -0.162355 0.034499 0.031368 0.062320 0.368857 0.368894 0.516994 -0.025910 -0.647383 -0.647613 0.397167 -0.862162 -0.862162 -0.487427 -0.536268 -0.830383 0.401888 0.384422 -0.539593 0.253760 0.253769 0.233294 0.243309 0.255960 0.255960 0.243312 0.233298 0.321511 0.330128 0.229322 0.239963 0.229328 0.334061 0.00000 -14.24026 -14.23865 -10.02683 -10.01585 -10.01535 -9.98416 -9.97904 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22.80612 31.30062 31.33028 41.41898 41.42445 41.51957 41.53033 41.54200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13257 0.85907 0.98133 0.87198 1.35532 1.06514 0.93323 0.43277 0.20066 0.33796 1.13278 0.85879 0.99467 0.92925 1.37773 0.87379 1.02959 0.44410 0.17576 0.36135 1.13278 0.85879 0.99404 0.92966 0.95529 1.29462 1.03193 0.22114 0.40181 0.36354 1.13278 0.85879 0.99404 0.93064 1.05079 1.19940 1.03135 0.27043 0.35072 0.36310 1.13278 0.85879 0.99411 0.93071 0.99569 1.25457 1.03117 0.24160 0.37922 0.36241 1.15967 0.83046 0.89530 0.64516 0.98950 0.95569 0.96230 0.15368 0.07505 0.30923 1.15967 0.83046 0.89451 0.64974 0.94373 1.00179 0.96223 0.04805 0.18037 0.30987 1.17427 0.81378 0.74362 0.46925 0.86904 0.84012 0.92073 0.00502 0.15435 -0.06044 1.17441 0.81385 0.75560 0.41181 0.88612 0.78886 0.89694 -0.06194 0.14981 -0.15845 1.17441 0.81385 0.75560 0.41181 0.88612 0.78885 0.89695 -0.06188 0.14983 -0.15855 1.17444 0.81400 0.76011 0.38454 0.87252 0.77472 0.92048 -0.05347 0.12295 -0.25454 1.17461 0.81358 0.78669 0.45969 0.93885 0.86500 0.65844 0.08415 0.06844 0.18167 1.17437 0.81395 0.74803 0.57963 0.88552 0.80782 0.92775 0.19349 0.25031 0.23222 1.17437 0.81395 0.74803 0.57959 0.88552 0.80781 0.92776 0.19359 0.25033 0.23232 1.17439 0.81379 0.75600 0.46994 0.91199 0.91489 0.77004 -0.14896 -0.29908 0.25298 1.17417 0.81427 0.72053 0.74756 0.92295 0.93225 0.88184 0.23760 0.23165 0.17599 1.17417 0.81427 0.72053 0.74756 0.92294 0.93224 0.88187 0.23757 0.23163 0.17602 1.17438 0.81377 0.75634 0.63225 0.96264 0.93648 0.70933 0.16049 0.15397 0.18305 1.17439 0.81386 0.75677 0.61852 0.91107 0.99469 0.69899 0.16530 0.20672 0.17083 1.17419 0.81432 0.72321 0.73298 0.88201 0.91432 0.93791 0.16520 0.21634 0.25186 1.17439 0.81387 0.76529 0.39376 0.81782 0.91713 0.83794 -0.10916 -0.26618 0.23158 1.17439 0.81387 0.76566 0.38229 0.95748 0.77664 0.83961 -0.28512 -0.07669 0.23296 1.17437 0.81389 0.75555 0.63597 0.96772 0.93072 0.71788 0.16812 0.16938 0.17938 0.51585 0.24072 0.51585 0.24071 0.50858 0.26174 0.51147 0.24934 0.50654 0.23676 0.50654 0.23677 0.51147 0.24933 0.50858 0.26173 0.50028 0.17416 0.49772 0.16493 0.50983 0.26243 0.50618 0.25390 0.50982 0.26243 0.49506 0.16304 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 O O O O O N N 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 -0.170042 -0.177789 -0.183595 -0.182036 -0.181042 0.023959 0.019600 0.070254 0.342981 0.343006 0.484253 -0.031117 -0.613087 -0.613277 0.384004 -0.838815 -0.838808 -0.482710 -0.511142 -0.812321 0.423560 0.418921 -0.512966 0.243432 0.243439 0.229672 0.239193 0.256693 0.256685 0.239197 0.229687 0.325552 0.337350 0.227738 0.239920 0.227744 0.341903 0.00000 -1.97513910e+00 -1.86905005e-01 -1.85680062e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0203 -0.4751 -0.0047 5.0427 -142.9595 -162.1195 -121.7760 1.9175 -0.0138 0.0166 -0.6745 -19.8345 20.5090 1.9175 -0.0138 0.0166 -193.7372 34.0225 -0.0019 -23.6372 -51.3244 -0.0475 -4.9486 2.9445 -0.0652 0.0168 -8245.8494 -2713.0913 -927.5242 -97.9204 0.3273 48.6825 0.6258 0.4497 0.3199 -1874.0592 -1350.0519 -519.4100 0.1292 0.0860 -8.8629 0 -1102.1969604 7.262E-9 4.445E-4 -0.5015098,-14.7464589,15.2479686,1.4256482,-0.0102311,0.0123407 C01 [X(C16H14N2O5)] -1.9751391 -0.186905 -0.0018568 @ -0.000111936 0.000019418 0.000005379 0.000387158 -0.000183632 -0.000128115 0.000258852 -0.000279776 -0.000113261 0.000130055 0.000364877 -0.000128616 -0.000288812 -0.000244273 -0.000112913 -0.001638778 -0.000725064 0.000366259 0.000067643 0.001825551 0.000322114 0.000514652 0.000299025 0.000007297 -0.000134712 0.000048371 0.000103421 -0.000136366 0.000045774 -0.000104606 0.000172190 0.000148269 -0.000000196 0.000083962 -0.000718745 -0.000017315 -0.000084894 -0.000117641 -0.000238143 -0.000085062 -0.000116825 0.000239059 -0.000270808 0.000468661 0.000019821 0.000007626 -0.000206710 0.000256099 0.000008184 -0.000207093 -0.000257129 0.000083989 0.000716411 -0.000012978 -0.000575389 -0.000416724 -0.000013656 0.000206320 0.000045616 -0.000000006 0.002155378 0.000872701 -0.000089514 0.000039470 -0.002388941 -0.000075671 -0.000568566 0.000378117 -0.000026559 0.000004743 0.000060075 0.000124523 0.000004618 0.000059940 -0.000124657 -0.000075000 0.000034633 -0.000032832 0.000080654 0.000077081 -0.000038864 -0.000047296 0.000042685 -0.000062258 -0.000047366 0.000042956 0.000062460 0.000080942 0.000077106 0.000038898 -0.000075121 0.000034297 0.000032661 -0.000013227 -0.000022246 0.000000079 0.000030112 -0.000006418 -0.000000748 -0.000053496 -0.000020175 -0.000081722 -0.000043712 -0.000016448 0.000000212 -0.000053583 -0.000019776 0.000081461 -0.000012425 0.000028923 0.000000020 300.1815999999998 AuxInfo=1/0/N:20,16,17,13,14,18,19,23,11,9,10,15,22,21,8,12,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)(20,21,22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:37O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;;s1s8;s9s11;s10s11;s12;s9;s10;s15;s15;s11;s6s19;s7s18;s21s22;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000261834 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1815999999998 0 1 AuxInfo=1/0/N:20,16,17,13,14,18,19,23,11,9,10,15,22,21,8,12,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)(20,21,22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:37O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;;s1s8;s9s11;s10s11;s12;s9;s10;s15;s15;s11;s6s19;s7s18;s21s22;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15815.inp" -scrdir="/scratch/" chk=000261834-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 000261834 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 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| 0.002397 0.000445 0.022582 0.005821 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.062762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1827.9598468922 258 608 258 82 82 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 37 37 37 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 0 300.1815999999998 AuxInfo=1/0/N:20,16,17,13,14,18,19,23,11,9,10,15,22,21,8,12,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)(20,21,22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:37O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;;s1s8;s9s11;s10s11;s12;s9;s10;s15;s15;s11;s6s19;s7s18;s21s22;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.934419 0.000000 6.383669 7.161870 0.000000 6.397481 2.283786 6.330983 0.000000 7.220170 6.335302 2.283618 4.872108 0.000000 5.158880 1.286961 6.113270 1.288088 5.097079 0.000000 6.169195 6.113501 1.288265 5.092178 1.287587 4.986902 0.000000 2.433303 6.585302 4.997888 7.413268 6.518673 6.368044 5.269996 0.000000 3.312532 7.378847 5.240438 8.129493 6.912107 7.128901 5.661906 1.424348 0.000000 3.312672 7.378638 5.239422 8.129206 6.911466 7.129150 5.661723 1.424342 2.479939 0.000000 5.131365 9.385064 5.881329 9.986967 7.962575 9.050876 6.686109 2.842730 2.474923 2.474927 0.000000 1.263240 5.123532 5.167448 6.157918 6.186236 5.027247 5.060489 1.510959 2.535539 2.535548 4.353549 0.000000 4.587232 8.751115 5.664769 9.393195 7.616674 8.442609 6.350314 2.439577 1.414705 2.833566 1.416352 3.824376 0.000000 4.587339 8.750948 5.663845 9.392956 7.616103 8.442820 6.350153 2.439576 2.833562 1.414714 1.416345 3.824386 2.430576 0.000000 2.405133 4.195042 4.188048 4.816255 4.815841 3.802126 3.798524 2.597220 3.456103 3.456145 5.254575 1.516822 4.713137 4.713172 0.000000 3.496242 7.030774 5.644539 7.821043 7.018523 6.836584 5.876102 2.564521 1.520582 3.876695 3.863057 2.952466 2.548308 4.354005 3.632529 0.000000 3.496524 7.030334 5.642602 7.820443 7.017234 6.837136 5.875752 2.564520 3.876699 1.520581 3.863056 2.952491 4.354009 2.548314 3.632629 5.127792 0.000000 3.688267 5.028218 2.773213 5.026643 3.651354 4.301225 2.502177 2.971072 3.615285 3.615158 5.073429 2.558461 4.621537 4.621441 1.415315 3.927086 3.926861 0.000000 2.824470 2.777099 5.023699 3.649539 5.027354 2.502381 4.298261 3.887313 4.722035 4.722214 6.636298 2.525914 6.048085 6.048228 1.418430 4.628873 4.629266 2.451701 0.000000 6.617975 10.892193 6.824763 11.421243 9.026414 10.523570 7.784749 4.360775 3.864243 3.864256 1.518164 5.871457 2.553262 2.553269 6.740436 5.098878 5.098892 6.442828 8.134441 0.000000 4.228158 2.384185 4.778953 2.384171 4.169068 1.498128 3.767275 5.029795 5.785253 5.785418 7.625470 3.814053 7.048927 7.049064 2.432576 5.623861 5.624229 2.803097 1.404690 9.078942 0.000000 4.837482 4.779838 2.383145 4.163549 2.384028 3.766959 1.496471 4.379989 4.947827 4.947754 6.348289 3.837905 5.903183 5.903124 2.432487 5.078045 5.077915 1.408920 2.801792 7.640193 2.396132 0.000000 5.098749 3.645195 3.643535 2.759315 2.762206 2.494339 2.492625 5.274020 5.923014 5.923067 7.544796 4.372019 7.030298 7.030345 2.855497 5.855485 5.855613 2.471375 2.469757 8.903075 1.408738 1.405998 0.000000 5.406617 9.456349 6.180370 10.053873 8.141393 9.136256 6.916147 3.431511 2.167810 3.930845 2.175504 4.700583 1.097283 3.426677 5.521172 2.735721 5.451277 5.372894 6.811296 2.755396 7.762051 6.569565 7.698542 0.000000 5.406774 9.456072 6.178860 10.053474 8.140441 9.136603 6.915883 3.431508 3.930838 2.167816 2.175495 4.700596 3.426676 1.097281 5.521223 5.451272 2.735725 5.372747 6.811519 2.755409 7.762272 6.569470 7.698616 4.335631 0.000000 3.626314 6.353665 4.955867 6.933016 6.111640 6.036340 5.044719 2.902283 2.190876 4.255711 4.530462 2.934712 3.293354 4.887983 3.127521 1.107477 5.361915 3.279458 4.019403 5.800626 4.825988 4.246155 4.962233 3.510742 5.966317 0.000000 4.557023 8.000506 6.148385 8.705559 7.616098 7.778031 6.502076 3.476273 2.174334 4.653915 4.054202 4.043170 2.638927 4.853671 4.677169 1.102572 6.018676 4.810317 5.665645 5.037728 6.578933 5.878367 6.710468 2.360097 5.930476 1.782079 0.000000 3.037284 6.737296 6.499101 7.823936 7.688638 6.745854 6.583154 2.887079 2.179842 4.227717 4.507632 2.914952 3.279841 4.859843 3.796236 1.105571 5.324897 4.443167 4.561865 5.770091 5.685762 5.595897 6.169745 3.505905 5.935666 1.779330 1.785648 0.000000 3.037619 6.736826 6.497367 7.823321 7.687427 6.746437 6.582835 2.887075 4.227716 2.179839 4.507627 2.914979 4.859840 3.279845 3.796337 5.324895 1.105571 4.442964 4.562281 5.770099 5.686142 5.595778 6.169874 5.935664 3.505909 5.618434 6.270010 5.291211 0.000000 4.557311 7.999991 6.146014 8.704840 7.614514 7.778677 6.501653 3.476269 4.653915 2.174334 4.054199 4.043194 4.853672 2.638931 4.677271 6.018674 1.102571 4.810070 5.666072 5.037743 6.579351 5.878214 6.710614 5.930479 2.360102 6.310419 6.827263 6.270011 1.785649 0.000000 3.626595 6.353151 4.953564 6.932305 6.110095 6.036993 5.044298 2.902283 4.255719 2.190875 4.530466 2.934738 4.887992 3.293361 3.127643 5.361917 1.107476 3.279180 4.019876 5.800644 4.826437 4.245995 4.962392 5.966328 3.510747 5.367541 6.310424 5.618435 1.779328 1.782078 0.000000 4.049143 6.103878 2.431183 6.091957 3.977742 5.395256 2.700789 2.607735 3.084024 3.083704 4.182598 2.797371 3.834698 3.834444 2.192222 3.674290 3.673748 1.094303 3.452102 5.472245 3.897160 2.172091 3.451633 4.585087 4.584709 3.196546 4.436374 4.391021 4.390554 4.435773 3.195900 0.000000 2.494824 2.461207 6.094662 4.000539 6.098180 2.724345 5.392704 4.218454 5.071657 5.071913 7.055746 2.718507 6.444867 6.445071 2.180432 4.898824 4.899386 3.442549 1.094443 8.573259 2.182185 3.896234 3.459889 7.206880 7.207203 4.437990 5.951238 4.580672 4.581295 5.951853 4.438635 4.358846 0.000000 7.175251 11.287052 6.827691 11.701960 9.057380 10.857208 7.852662 4.879757 4.623294 4.115635 2.180242 6.367288 3.426951 2.719527 7.126721 5.954102 5.126216 6.712941 8.526835 1.104014 9.397578 7.832073 9.130545 3.750998 2.512727 6.556062 5.981371 6.657033 5.903426 4.854204 5.777532 5.706264 9.024023 0.000000 6.907980 11.442457 7.857825 12.144832 10.024504 11.179063 8.765697 4.857380 4.354522 4.355107 2.174786 6.335852 3.080461 3.081261 7.376953 5.526296 5.527239 7.248116 8.729797 1.107350 9.774285 8.511970 9.719490 3.186015 3.187396 6.365673 5.419908 6.037450 6.038335 5.421185 6.366534 6.341413 9.053451 1.780832 0.000000 7.175470 11.286949 6.827010 11.701577 9.056585 10.856700 7.851668 4.879762 4.115915 4.623058 2.180244 6.367296 2.719947 3.426620 7.126398 5.126691 5.953720 6.712351 8.526509 1.104020 9.397053 7.831298 9.129822 2.513531 3.750458 5.777708 4.854870 5.904114 6.656905 5.980857 6.555476 5.705625 9.023859 1.788009 1.780821 0.000000 6.168291 3.993697 3.995208 2.441901 2.447612 2.717198 2.717765 6.340039 6.946569 6.946625 8.512469 5.464911 8.009882 8.009932 3.948424 6.831964 6.832100 3.463398 3.460999 9.825136 2.189412 2.187500 1.092927 8.637304 8.637387 5.883950 7.629518 7.171807 7.171945 7.629678 5.884117 4.353340 4.364211 10.007786 10.682540 10.006960 0.000000 C16H14N2O5 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 0 300.1815999999998 AuxInfo=1/0/N:20,16,17,13,14,18,19,23,11,9,10,15,22,21,8,12,7,6,1,3,5,2,4/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)(20,21,22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:37O1O1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;;s8;s8;;s1s8;s9s11;s10s11;s12;s9;s10;s15;s15;s11;s6s19;s7s18;s21s22;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4050119 0.1512021 0.1262312 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= 13861 NPrTT= 72156 LenC2= 11816 LenP2D= 37557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.40D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1101.51378630047 -1101.55044538784 -0.036659087365 -1091.65446318780 9.895982200032 -1101.37711011992 -9.722646932115 -1099.65688524909 1.720224870831 -1102.14871180228 -2.491826553189 -1102.00174570751 0.146966094767 -1102.17879340903 -0.177047701518 -1102.19521584422 -0.016422435189 -1102.19639497604 -0.001179131821 -1102.19661562017 -0.000220644133 -1102.19661593662 -0.000000316449 -1102.19665532982 -0.000039393197 -1102.19666047195 -0.000005142128 -1102.19695932162 -0.000298849673 -1102.19695899203 0.000000329590 -1102.19695916390 -0.000000171870 -1102.19695914103 0.000000022866 -1102.19695998358 -0.000000842542 -1102.19696000843 -0.000000024859 -1102.19696000993 -0.000000001493 -1102.19696001004 -0.000000000108 -1102.19696001031 -0.000000000269 -1102.19696001036 -0.000000000052 -1102.19696001 24 1.097181846472e+03 -6.228371537319e+03 2.201032883944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862115. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.83D+02 1.09D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.26D+03 9.09D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.08D+00 1.48D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.50D-03 5.37D-03. 89 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.26D-07 8.22D-05. 24 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.28D-11 5.52D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.51D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.323 19.189 204.216 -0.008 0.003 147.722 562.150 15.674 493.052 0.003 -0.016 266.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3801.100S Thu Mar 8 07:10:23 2018 -18.82961 -18.82959 -18.82821 -18.82805 -18.79256 -14.24026 -14.23865 -10.02683 -10.01585 -10.01535 -9.98415 -9.97904 -9.97841 -9.97664 -9.93764 -9.93763 -9.93104 -9.92968 -9.91442 -9.91441 -9.90810 -9.90810 -9.90353 -1.13987 -1.13845 -0.98710 -0.98564 -0.98432 -0.86676 -0.80534 -0.79293 -0.77233 -0.73096 -0.72770 -0.68925 -0.67849 -0.65988 -0.64939 -0.63048 -0.61982 -0.56170 -0.55266 -0.53864 -0.53495 -0.50772 -0.49970 -0.49930 -0.49677 -0.49466 -0.48763 -0.46635 -0.46594 -0.45586 -0.45069 -0.42193 -0.40377 -0.40260 -0.39758 -0.39377 -0.38604 -0.38391 -0.38046 -0.37790 -0.37635 -0.37051 -0.36984 -0.35610 -0.33736 -0.32007 -0.31169 -0.31159 -0.30318 -0.29928 -0.29455 -0.29020 -0.28715 -0.28091 -0.26696 -0.26520 -0.24087 -0.23094 -0.22587 -0.16926 -0.16518 -0.13835 -0.07592 -0.05660 -0.04874 -0.04869 0.01358 0.04724 0.05321 0.06809 0.07227 0.07951 0.08594 0.09384 0.09960 0.10514 0.11132 0.11703 0.12124 0.12374 0.13298 0.14005 0.14442 0.14590 0.14762 0.15025 0.15403 0.15589 0.16454 0.17034 0.17868 0.18842 0.19462 0.20574 0.20688 0.20715 0.22016 0.22404 0.23539 0.24129 0.24371 0.24684 0.25713 0.26229 0.26293 0.26584 0.27449 0.27785 0.28235 0.28909 0.29234 0.29757 0.31719 0.32157 0.32325 0.32883 0.33835 0.34097 0.34380 0.36311 0.36428 0.37086 0.37860 0.38628 0.39868 0.39899 0.40251 0.40424 0.41010 0.41560 0.42192 0.43078 0.43738 0.44880 0.46888 0.47788 0.48860 0.48926 0.50256 0.50429 0.50804 0.51316 0.51855 0.53308 0.53430 0.54396 0.54906 0.55457 0.56628 0.58783 0.59649 0.60143 0.61947 0.62501 0.63117 0.64187 0.65096 0.65847 0.66538 0.66804 0.67877 0.70947 0.72314 0.73033 0.75428 0.75442 0.77089 0.77695 0.78524 0.80704 0.81353 0.83186 0.84554 0.85374 0.88080 0.91122 0.92974 0.93880 0.94371 0.97345 0.98247 0.99875 1.00310 1.00752 1.03085 1.05673 1.06183 1.07243 1.08301 1.09195 1.10289 1.10310 1.10729 1.12990 1.16332 1.17392 1.19122 1.24947 1.26869 1.27122 1.29333 1.30336 1.31698 1.32537 1.37615 1.41187 1.42261 1.52464 1.53982 1.70836 1.72020 1.75391 22.22770 22.38579 22.50753 22.51353 22.53750 22.58848 22.59482 22.61952 22.62639 22.63502 22.65287 22.65456 22.69135 22.69628 22.72471 22.80612 31.30062 31.33028 41.41898 41.42445 41.51957 41.53033 41.54200 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 O O O O O N N 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 -0.170049 -0.177788 -0.183600 -0.182031 -0.181047 0.023959 0.019606 0.070199 0.343010 0.343035 0.484226 -0.031074 -0.613070 -0.613259 0.383988 -0.838819 -0.838813 -0.482709 -0.511119 -0.812318 0.423523 0.418933 -0.512973 0.243424 0.243429 0.229674 0.239192 0.256693 0.256685 0.239197 0.229690 0.325558 0.337336 0.227739 0.239924 0.227746 0.341904 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 21 22 23 O O O O O N N C C C C C C C C C C C C C C C C -0.170049 -0.177788 -0.183600 -0.182031 -0.181047 0.023959 0.019606 0.070199 0.343010 0.343035 0.484226 -0.031074 -0.369647 -0.369830 0.383988 -0.113261 -0.113242 -0.157151 -0.173783 -0.116910 0.423523 0.418933 -0.171069 0.00000 1.97771219e+00 1.57276871e-01 -2.20970370e-03 2.85323039e+02 1.91889904e+01 2.04216422e+02 -8.25708571e-03 3.13162453e-03 1.47722296e+02 -28.7988 -0.0005 -0.0002 0.0005 4.0572 7.5889 7.9637 20.8437 37.8584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.7421 19.8903 37.8529 50.8400 52.3096 55.4514 83.4836 88.1443 90.3379 101.6616 132.9067 136.4382 161.9489 185.1112 193.8488 198.7539 227.2178 249.6292 266.7128 299.1027 313.4395 328.0256 351.1294 396.6759 443.7260 462.9071 479.9229 489.7397 506.4775 514.0702 521.8804 545.1797 564.0172 584.8648 615.6522 643.7720 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