Gaussian 09 GINC-KIMIK2028 CBGUSER 000243307 EM64L-G09RevD.01 21-Jan-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 367.1502095999998 0 1 AuxInfo=1/0/N:26,19,20,23,24,16,25,15,14,17,21,18,22,1,2,3,13,11,12,9,10,5,6,7,8,4/E:(14,15,16)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;;;;s5s6;s7s8;s9s10;;s4;s14s15;s11s14;s4;s15;s17s19;s12s18;s1s2s3s14;s18;s21;s13s24;s23s25;s16;s19;s20;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13263.inp" -scrdir="/scratch/" chk=000243307.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 000243307 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 19 19 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 16 17 18 18 19 19 20 21 23 23 24 24 25 26 22 22 22 15 18 11 11 12 12 13 13 17 21 25 16 17 22 16 19 27 20 21 23 20 28 29 24 26 30 25 31 26 32 1.3437 1.3392 1.3378 1.4037 1.3699 1.2161 1.2153 1.2171 1.2146 1.2179 1.2163 1.492 1.4783 1.4795 1.3954 1.4092 1.5207 1.4019 1.3996 1.0941 1.4052 1.4181 1.4067 1.3933 1.0945 1.1008 1.4028 1.3878 1.092 1.3981 1.1066 1.412 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 6 7 7 8 9 9 10 16 16 17 4 4 16 14 14 15 11 11 14 4 4 21 15 15 20 17 17 19 12 12 18 1 1 1 2 2 3 18 18 26 21 21 25 13 13 24 23 23 25 4 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 6 17 17 8 21 21 10 25 25 17 22 22 16 19 19 15 27 27 14 20 20 21 23 23 20 28 28 19 29 29 18 24 24 2 3 14 3 14 14 26 30 30 25 31 31 24 26 26 25 32 32 121.2152 126.3172 116.8949 116.7877 126.0175 116.578 117.4043 125.8498 116.9115 117.2387 119.3774 120.0094 120.6132 122.5472 113.8823 123.2318 118.2996 121.7666 119.9133 121.2036 117.6337 121.1621 113.9553 124.9292 121.059 117.9213 120.3287 121.7415 119.9981 119.4801 120.5213 121.646 119.1753 119.1785 103.8699 104.0505 114.8846 105.6255 113.4664 113.8419 119.3265 120.802 119.8562 119.3382 119.9268 120.7349 119.5799 119.1677 121.2517 119.8404 120.8995 119.2599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 5 5 6 6 7 7 8 8 9 9 10 10 17 17 22 22 16 16 22 22 16 16 16 17 17 17 4 4 19 19 4 4 16 16 11 11 14 14 4 4 23 23 4 4 21 21 15 15 28 28 12 12 18 18 18 18 30 30 21 21 31 31 13 13 24 24 4 4 4 4 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 15 15 18 18 17 17 17 17 21 21 21 21 25 25 25 25 16 16 16 16 17 17 17 17 22 22 22 22 22 22 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26 16 19 21 23 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 76030 LenC2= 11134 LenP2D= 35520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.32D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00284 0.00468 0.00641 0.01137 0.01462 0.01605 0.01644 0.01712 0.01912 0.02017 0.02052 0.02064 0.02081 0.02090 0.02096 0.02105 0.02111 0.02120 0.02138 0.02145 0.02246 0.03244 0.05247 0.09489 0.09757 0.09889 0.10408 0.11078 0.15270 0.15901 0.15942 0.16014 0.16059 0.16120 0.18944 0.21248 0.22337 0.22618 0.23678 0.24037 0.24497 0.24641 0.24803 0.24836 0.25004 0.25007 0.25021 0.25067 0.25155 0.25296 0.26064 0.27075 0.28245 0.29713 0.32198 0.32998 0.33213 0.33623 0.33733 0.34284 0.34326 0.34486 0.35074 0.35727 0.38443 0.39055 0.40554 0.42053 0.42551 0.43828 0.44419 0.45199 0.45286 0.45652 0.46336 0.46568 0.47631 0.49193 0.51360 0.52613 0.54947 0.57725 0.74443 0.79243 0.96345 0.96804 0.96914 0.97595 0.97882 RFO step: Lambda=-5.57187830D-08. 1 2 0.00063905 0.00000053 0.00000026 0.00000002 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 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 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 2.69034 2.66022 2.65612 2.67043 2.63849 2.43739 2.42993 2.44031 2.42920 2.43774 2.43495 2.81507 2.81008 2.80653 2.66629 2.68713 2.87754 2.66775 2.66287 2.06486 2.66785 2.69344 2.68025 2.65422 2.06494 2.06506 2.65845 2.65131 2.06630 2.65420 2.06596 2.66938 2.06540 2.13418 2.18136 2.04309 2.05797 2.18018 2.03437 2.06829 2.17781 2.04967 2.05570 2.06529 2.03953 2.17699 2.13867 2.01888 2.11999 2.09576 2.08178 2.10498 2.14720 2.02291 2.11266 2.06610 2.13818 2.07787 2.07093 2.08730 2.12493 2.10038 2.06781 2.11497 2.13590 2.03955 2.10771 1.83798 1.84484 1.92454 1.89293 1.98129 1.97256 2.10519 2.08722 2.09057 2.07172 2.10142 2.11004 2.07573 2.08112 2.12633 2.07715 2.12057 2.08545 -0.69033 2.56375 2.67020 -0.52066 -2.66675 0.50575 0.51489 -2.59579 -2.60480 0.52923 0.56337 -2.58579 -3.12498 0.01950 0.01748 -3.12123 0.01870 -3.08367 3.10651 0.00414 -3.08316 0.02598 0.11683 -3.05722 -0.26972 1.78772 -2.33020 2.81427 -1.41148 0.75378 -3.07204 0.02981 -0.04933 3.05251 3.06435 -0.06922 0.03393 -3.09964 3.06991 -0.06504 -0.04143 3.10680 -0.02848 3.12097 -3.12256 0.02690 -3.09774 0.02178 -0.00573 3.11380 0.01124 -3.13717 -3.13856 -0.00378 3.11955 -0.02467 -0.02948 3.10948 -0.01201 3.12532 -3.13149 0.00584 -3.12732 0.01132 0.01692 -3.12763 -3.13521 0.01055 0.00935 -3.12807 0.00008 0.00003 0.00004 -0.00001 0.00000 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0.00003 0.00000 -0.00002 -0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00007 -0.00002 -0.00009 -0.00001 0.00000 0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00006 -0.00019 0.00013 -0.00016 0.00018 -0.00001 0.00003 -0.00006 0.00003 -0.00010 0.00002 0.00008 -0.00010 -0.00004 0.00014 -0.00006 -0.00011 0.00000 -0.00001 0.00009 0.00008 -0.00005 0.00008 -0.00003 -0.00017 0.00022 -0.00005 -0.00008 -0.00002 0.00010 -0.00001 -0.00003 0.00004 -0.00104 -0.00102 0.00076 0.00111 -0.00019 -0.00009 -0.00020 -0.00010 0.00173 0.00171 0.00179 0.00177 -0.00012 -0.00017 -0.00006 -0.00011 0.00005 0.00003 0.00012 0.00009 0.00004 -0.00007 -0.00003 -0.00014 -0.00003 -0.00006 0.00005 0.00003 0.00001 0.00012 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00007 0.00007 0.00003 0.00032 0.00034 -0.00002 0.00000 -0.00025 -0.00019 0.00009 0.00015 -0.00004 0.00000 -0.00006 -0.00002 -0.00004 -0.00009 -0.00006 -0.00011 -0.00011 0.00000 -0.00017 -0.00006 -0.00001 0.00004 0.00004 0.00009 0.00009 -0.00001 0.00005 -0.00006 2.69066 2.66020 2.65614 2.67037 2.63847 2.43731 2.42990 2.44026 2.42920 2.43773 2.43495 2.81520 2.81021 2.80661 2.66635 2.68706 2.87735 2.66770 2.66290 2.06486 2.66783 2.69340 2.68018 2.65422 2.06495 2.06506 2.65839 2.65139 2.06630 2.65427 2.06593 2.66929 2.06539 2.13418 2.18140 2.04302 2.05799 2.18018 2.03435 2.06831 2.17777 2.04970 2.05571 2.06523 2.03957 2.17700 2.13864 2.01889 2.12001 2.09574 2.08176 2.10501 2.14725 2.02273 2.11278 2.06594 2.13837 2.07787 2.07096 2.08724 2.12496 2.10028 2.06784 2.11505 2.13580 2.03952 2.10785 1.83792 1.84473 1.92454 1.89291 1.98138 1.97264 2.10514 2.08729 2.09054 2.07154 2.10164 2.11000 2.07566 2.08110 2.12643 2.07714 2.12054 2.08549 -0.69137 2.56273 2.67096 -0.51955 -2.66694 0.50566 0.51469 -2.59589 -2.60306 0.53094 0.56516 -2.58402 -3.12509 0.01933 0.01742 -3.12134 0.01876 -3.08364 3.10663 0.00423 -3.08312 0.02591 0.11679 -3.05737 -0.26975 1.78767 -2.33015 2.81430 -1.41147 0.75390 -3.07204 0.02983 -0.04935 3.05251 3.06434 -0.06921 0.03395 -3.09960 3.06989 -0.06511 -0.04136 3.10683 -0.02817 3.12131 -3.12258 0.02690 -3.09799 0.02159 -0.00564 3.11395 0.01120 -3.13717 -3.13862 -0.00380 3.11951 -0.02476 -0.02955 3.10937 -0.01212 3.12532 -3.13166 0.00578 -3.12733 0.01136 0.01696 -3.12755 -3.13512 0.01054 0.00939 -3.12813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.002719 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.955778e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 16 17 18 18 19 19 20 21 23 23 24 24 25 26 22 22 22 15 18 11 11 12 12 13 13 17 21 25 16 17 22 16 19 27 20 21 23 20 28 29 24 26 30 25 31 26 32 1.4237 1.4077 1.4056 1.4131 1.3962 1.2898 1.2859 1.2914 1.2855 1.29 1.2885 1.4897 1.487 1.4851 1.4109 1.422 1.5227 1.4117 1.4091 1.0927 1.4118 1.4253 1.4183 1.4046 1.0927 1.0928 1.4068 1.403 1.0934 1.4045 1.0933 1.4126 1.093 -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 = -0.0001|-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 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 15 5 5 6 7 7 8 9 9 10 16 16 17 4 4 16 14 14 15 11 11 14 4 4 21 15 15 20 17 17 19 12 12 18 1 1 1 2 2 3 18 18 26 21 21 25 13 13 24 23 23 25 4 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 6 17 17 8 21 21 10 25 25 17 22 22 16 19 19 15 27 27 14 20 20 21 23 23 20 28 28 19 29 29 18 24 24 2 3 14 3 14 14 26 30 30 25 31 31 24 26 26 25 32 32 122.2798 124.9825 117.0602 117.9132 124.9153 116.5611 118.5043 124.7795 117.4375 117.783 118.3325 116.8562 124.7321 122.5367 115.6735 121.4667 120.078 119.277 120.6063 123.0252 115.9044 121.0463 118.3788 122.5089 119.0534 118.6554 119.5934 121.7495 120.3427 118.4771 121.1791 122.378 116.8577 120.7628 105.3087 105.7017 110.2681 108.4568 113.5198 113.0196 120.6187 119.5887 119.7806 118.7005 120.4027 120.8966 118.9306 119.2395 121.8297 119.012 121.4999 119.4876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 5 5 6 6 7 7 8 8 9 9 10 10 17 17 22 22 16 16 22 22 16 16 16 17 17 17 4 4 19 19 4 4 16 16 11 11 14 14 4 4 23 23 4 4 21 21 15 15 28 28 12 12 18 18 18 18 30 30 21 21 31 31 13 13 24 4 4 4 4 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 15 15 18 18 17 17 17 17 21 21 21 21 25 25 25 25 16 16 16 16 17 17 17 17 22 22 22 22 22 22 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 16 19 21 23 14 20 14 20 18 24 18 24 24 26 24 26 15 27 15 27 11 20 11 20 1 2 3 1 2 3 14 27 14 27 20 28 20 28 19 29 19 29 12 24 12 24 26 30 26 30 17 29 17 29 25 31 25 31 25 32 25 32 13 26 13 26 23 32 23 -39.5528 146.8918 152.991 -29.8313 -152.7936 28.9775 29.501 -148.7278 -149.2439 30.3224 32.279 -148.1547 -179.0479 1.1171 1.0017 -178.8333 1.0716 -176.6813 177.99 0.2372 -176.6518 1.4886 6.6937 -175.1659 -15.4537 102.4291 -133.5108 161.2456 -80.8716 43.1885 -176.0149 1.7077 -2.8265 174.8962 175.5745 -3.9657 1.9441 -177.5961 175.8931 -3.7267 -2.3736 178.0066 -1.6319 178.8184 -178.9093 1.541 -177.4874 1.2482 -0.328 178.4076 0.644 -179.7466 -179.8261 -0.2168 178.7369 -1.4138 -1.6894 178.16 -0.6882 179.0678 -179.4214 0.3346 -179.1821 0.6484 0.9693 -179.2002 -179.6343 0.6047 0.5356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.1502095999998 AuxInfo=1/0/N:26,19,20,23,24,16,25,15,14,17,21,18,22,1,2,3,13,11,12,9,10,5,6,7,8,4/E:(14,15,16)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;;;;s5s6;s7s8;s9s10;;s4;s14s15;s11s14;s4;s15;s17s19;s12s18;s1s2s3s14;s18;s21;s13s24;s23s25;s16;s19;s20;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.112313 0.000000 2.113815 2.132706 0.000000 5.097655 5.864343 5.828986 0.000000 5.506231 4.160540 4.162564 6.239254 0.000000 3.820944 2.334617 2.335979 6.322157 2.169456 0.000000 8.185579 9.487580 9.187724 3.962163 10.074137 10.125508 0.000000 7.024983 8.062577 7.651972 2.373164 8.074335 8.336639 2.166855 0.000000 7.829025 8.861548 9.742399 6.284691 11.248081 10.613647 6.204703 7.019987 0.000000 8.754664 10.022794 10.532715 6.259035 12.004969 11.541768 4.831142 6.219855 2.167453 0.000000 4.294760 3.019611 3.020920 5.638081 1.216100 1.215317 9.497580 7.600276 10.397200 11.203211 0.000000 7.193739 8.376045 8.126011 2.750220 8.874015 8.953960 1.217127 1.214602 6.030170 5.057538 8.302765 0.000000 7.801775 8.960625 9.617367 5.623601 11.065373 10.547051 5.040717 6.032224 1.217947 1.216271 10.244300 4.971450 0.000000 2.416168 2.393339 2.397302 3.707428 3.595616 2.772419 7.444455 5.812108 8.139413 8.863779 2.527915 6.287542 7.932239 0.000000 4.185622 4.637349 4.648244 1.403683 4.893159 4.932423 5.333676 3.610442 7.011807 7.322095 4.242790 4.125646 6.539062 2.401535 0.000000 2.784086 3.463926 3.469887 2.460264 4.733391 4.165231 6.100913 4.599937 7.006558 7.557917 3.798533 4.956737 6.683789 1.395448 1.401875 0.000000 3.711361 3.033358 3.035885 4.148357 2.312267 2.310317 8.023493 6.162237 9.115904 9.796897 1.492022 6.824940 8.878598 1.409153 2.751351 2.421211 0.000000 5.265479 6.211000 6.435339 1.369921 7.251216 7.099796 3.593895 2.786292 4.924197 4.942148 6.548676 2.529080 4.258727 4.383031 2.416639 3.027448 5.071875 0.000000 5.072363 5.034153 5.039889 2.349430 4.091788 4.730265 6.106139 4.146999 8.125713 8.422231 3.768144 4.900013 7.657685 2.831093 1.399562 2.464650 2.423603 3.523608 0.000000 4.867603 4.359215 4.358438 3.629286 2.698674 3.559808 7.443081 5.455368 9.116709 9.606765 2.479040 6.237400 8.764203 2.451458 2.392998 2.820896 1.405213 4.734148 1.393341 0.000000 6.389258 7.536118 7.600853 2.337827 8.533771 8.420608 2.297102 2.305069 4.719810 4.131135 7.859803 1.478265 3.771787 5.679672 3.647061 4.295500 6.371296 1.418148 4.650237 5.947158 0.000000 1.343720 1.339222 1.337823 4.984680 4.171058 2.518536 8.481639 7.028831 8.555116 9.461205 2.956732 7.390433 8.487648 1.520716 3.803203 2.526369 2.545743 5.438471 4.351767 3.844255 6.687246 0.000000 4.869456 5.678611 6.324413 2.462122 7.301273 6.928685 4.755614 4.190238 4.109802 4.726572 6.515003 3.819884 3.768404 4.314746 2.920485 3.102331 5.133279 1.406660 4.045856 5.031710 2.459310 5.151914 0.000000 7.044759 8.271316 8.513871 3.633084 9.681764 9.424994 2.712119 3.563401 3.563998 2.729627 8.950693 2.484968 2.487093 6.675298 4.835960 5.297173 7.482777 2.432881 5.897287 7.155783 1.402835 7.523081 2.827923 0.000000 6.733461 7.862074 8.410580 4.144401 9.702992 9.279446 4.108706 4.719921 2.302905 2.305504 8.908736 3.766308 1.479471 6.610158 5.083759 5.317270 7.505765 2.779321 6.204009 7.337828 2.417551 7.298914 2.422763 1.398097 0.000000 5.700423 6.621069 7.391119 3.698927 8.605308 8.113070 4.956954 4.978185 2.722888 3.574671 7.787687 4.296239 2.493783 5.552295 4.301208 4.376048 6.451491 2.411797 5.419446 6.402839 2.818049 6.193763 1.387752 2.448856 1.412033 0.000000 2.459628 3.730090 3.716580 2.714143 5.721627 4.871011 5.822040 4.651686 6.339022 6.894237 4.703108 4.778711 6.030600 2.179869 2.166108 1.094084 3.427253 2.852003 3.443313 3.913965 3.983538 2.759533 2.790611 4.804167 4.742989 3.865650 0.000000 6.134329 6.106845 6.106978 2.545044 4.769151 5.701979 5.843894 3.846920 8.360464 8.475053 4.656028 4.687022 7.804273 3.925171 2.168832 3.447266 3.427978 3.725269 1.094532 2.178079 4.638024 5.445875 4.430018 5.910927 6.360560 5.733870 4.330275 0.000000 5.839427 5.088118 5.082426 4.516174 2.360307 3.869608 8.191055 6.135476 10.047735 10.518924 2.663901 7.003873 9.692192 3.441625 3.402085 3.921438 2.169992 5.661910 2.170497 1.100800 6.819305 4.715168 5.991512 8.050208 8.268629 7.349400 5.014562 2.528311 0.000000 4.264389 4.764991 5.652569 2.756469 6.481973 6.053917 5.727425 4.871026 4.771586 5.688088 5.679476 4.704558 4.643384 3.603153 2.664721 2.621539 4.387059 2.178131 3.677939 4.427874 3.451005 4.402556 1.091983 3.919660 3.413820 2.151068 2.506252 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13095 0.86127 1.02823 0.89507 1.29926 1.32590 1.32336 0.40294 0.43574 0.43107 1.13096 0.86125 1.02925 0.89940 1.37444 1.25673 1.31534 0.45216 0.38229 0.41422 1.13096 0.86125 1.02944 0.89980 1.25446 1.41144 1.28042 0.37000 0.48255 0.39345 1.13227 0.85929 0.94651 0.90137 0.97956 1.20200 1.28039 0.14432 0.33761 0.44726 1.13260 0.85892 0.98306 0.90568 1.22804 1.10609 1.01669 0.34332 0.30421 0.29074 1.13262 0.85885 0.98546 0.92144 1.32125 0.97142 1.05663 0.39472 0.20310 0.29844 1.13260 0.85891 0.98315 0.90739 1.00996 1.29169 1.04784 0.21696 0.38927 0.32779 1.13262 0.85886 0.98680 0.90532 1.02995 1.21575 1.10006 0.21485 0.33482 0.35898 1.13260 0.85892 0.98333 0.90540 1.36806 0.94801 1.03327 0.42543 0.19092 0.32511 1.13260 0.85891 0.98395 0.90630 1.05938 1.24363 1.04541 0.24080 0.36372 0.33008 1.15947 0.83053 0.89941 0.55149 1.02085 0.98242 0.98788 0.20530 0.12101 0.19897 1.15947 0.83053 0.90004 0.55060 0.97654 1.01733 0.99869 0.06246 0.20703 0.26485 1.15948 0.83052 0.90093 0.55167 1.01415 0.98962 0.98613 0.15838 0.12054 0.25232 1.17427 0.81388 0.75578 0.41706 0.92822 0.86327 0.84355 -0.08297 0.01411 0.09508 1.17442 0.81392 0.77832 0.30353 0.77136 0.90722 0.86973 -0.04888 0.00427 0.03558 1.17427 0.81397 0.74592 0.58552 0.92562 0.88705 0.84302 0.13099 0.17307 0.20927 1.17434 0.81379 0.76251 0.40927 0.79593 0.91099 0.88199 -0.00326 -0.05464 0.06475 1.17441 0.81387 0.78142 0.28753 0.81998 0.89852 0.83429 -0.07518 0.08349 0.12990 1.17435 0.81403 0.75354 0.57681 0.91579 0.89852 0.81880 0.05199 0.18340 0.18234 1.17437 0.81400 0.75748 0.56157 0.93856 0.86828 0.81285 0.10871 0.11328 0.17416 1.17427 0.81383 0.75532 0.41667 0.93933 0.80897 0.85989 -0.16098 0.00477 0.18397 1.17459 0.81375 0.81761 0.25589 0.75466 0.85824 0.77460 0.09446 0.10188 0.09058 1.17427 0.81409 0.74944 0.52131 0.95483 0.88727 0.81725 0.11872 0.02302 0.20915 1.17436 0.81395 0.75463 0.61007 0.95997 0.89855 0.76190 0.18314 0.16416 0.17613 1.17433 0.81394 0.76532 0.36854 0.83153 0.89372 0.87224 -0.10715 -0.16021 0.13866 1.17440 0.81398 0.75710 0.58731 0.90501 0.94292 0.76294 0.09351 0.16153 0.18454 0.50609 0.17893 0.50580 0.20487 0.50055 0.19949 0.50999 0.20074 0.49073 0.17396 0.50126 0.20225 0.2709 1.0518 2.7116 2.9210 -205.0776 -162.2838 -143.2218 -9.1864 1.0397 5.9671 -34.8832 7.9106 26.9726 -9.1864 1.0397 5.9671 -13.1296 -27.0477 -46.0990 -55.0072 78.3655 -27.9571 4.0834 -0.2024 12.8600 27.8844 -13877.1205 -2703.6643 -751.2310 -58.7837 194.2200 -353.5163 92.1206 28.7970 -14.2579 -2613.8571 -2029.6808 -534.1833 72.6263 4.2127 -107.9368 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 0 367.1502095999998 AuxInfo=1/0/N:26,19,20,23,24,16,25,15,14,17,21,18,22,1,2,3,13,11,12,9,10,5,6,7,8,4/E:(14,15,16)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;;;;s5s6;s7s8;s9s10;;s4;s14s15;s11s14;s4;s15;s17s19;s12s18;s1s2s3s14;s18;s21;s13s24;s23s25;s16;s19;s20;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250950 0.000000 2.255107 2.282570 0.000000 4.926677 5.767641 5.978564 0.000000 5.606239 4.766547 3.977151 6.330071 0.000000 4.308890 2.814927 2.737091 6.434164 2.284469 0.000000 7.274746 8.898996 8.843692 4.081027 10.024315 10.105585 0.000000 7.031561 8.285269 8.170348 2.689901 8.477510 8.920263 2.284803 0.000000 7.660842 8.306896 9.718904 6.397200 11.505140 10.466015 6.317444 7.103809 0.000000 8.367059 9.473780 10.463150 6.384949 12.224763 11.496099 4.887741 6.195019 2.284878 0.000000 4.469273 3.493534 3.004905 5.687671 1.289809 1.285864 9.410712 8.044402 10.424405 11.250797 0.000000 6.691683 8.096702 8.140586 2.885590 8.996000 9.133017 1.291357 1.285479 6.089813 5.048917 8.399631 0.000000 7.477221 8.388228 9.541324 5.690651 11.256567 10.424516 5.087395 6.026972 1.289996 1.288521 10.242220 4.953537 0.000000 2.418156 2.451787 2.442991 3.755001 3.647890 2.927773 7.206883 6.213748 8.124760 8.829230 2.559306 6.282980 7.865684 0.000000 4.074478 4.623185 4.767935 1.413128 4.976146 5.030721 5.332050 3.963902 7.114594 7.427076 4.279140 4.213103 6.592620 2.445450 0.000000 2.677210 3.370270 3.583717 2.477050 4.783023 4.299637 5.859571 4.947197 7.014651 7.533634 3.824840 4.918927 6.627542 1.410938 1.411715 0.000000 3.753867 3.306385 3.023841 4.203186 2.372951 2.380334 7.948241 6.595167 9.176803 9.867064 1.489669 6.919783 8.901066 1.421969 2.793565 2.432505 0.000000 5.055329 5.980836 6.537691 1.396230 7.409576 7.163978 3.628879 2.937148 5.021517 5.028113 6.610039 2.552007 4.295714 4.410914 2.460452 3.026308 5.140855 0.000000 4.989830 5.147256 5.095683 2.389142 4.157964 4.758103 6.293861 4.542628 8.312533 8.644093 3.766915 5.116772 7.812338 2.855107 1.409131 2.460777 2.443206 3.631376 0.000000 4.848742 4.598980 4.360969 3.678842 2.762829 3.564513 7.548566 5.877509 9.268729 9.789836 2.459618 6.422911 8.884287 2.466924 2.420048 2.820037 1.411764 4.834245 1.404553 0.000000 5.967129 7.183237 7.601953 2.423366 8.661148 8.484226 2.365626 2.384993 4.792027 4.172722 7.904066 1.487032 3.775135 5.645889 3.697190 4.235380 6.421899 1.425309 4.810050 6.076674 0.000000 1.423666 1.407726 1.405560 4.974934 4.294873 2.891592 7.981375 7.337000 8.380779 9.222768 3.104845 7.216003 8.245767 1.522729 3.811899 2.500122 2.609212 5.371974 4.374511 3.892495 6.501276 0.000000 4.866538 5.434321 6.473542 2.467726 7.537419 6.918723 4.780608 4.321791 4.173360 4.802537 6.587005 3.833843 3.782670 4.382267 2.977459 3.155651 5.220318 1.418327 4.141125 5.131943 2.450834 5.153690 0.000000 6.588053 7.799172 8.453253 3.718511 9.822888 9.417873 2.774299 3.570146 3.639823 2.766726 8.970353 2.465869 2.489291 6.610065 4.888448 5.221348 7.515761 2.462061 6.066973 7.287824 1.406793 7.277856 2.833997 0.000000 6.422608 7.364949 8.377156 4.205631 9.885363 9.202377 4.159777 4.750507 2.373883 2.376962 8.920644 3.758360 1.485149 6.560453 5.134007 5.266490 7.537136 2.810566 6.349791 7.453405 2.418591 7.092183 2.426146 1.404542 0.000000 5.621092 6.228255 7.461509 3.741409 8.843640 8.033779 5.003033 5.071325 2.771027 3.651477 7.831166 4.311328 2.500100 5.569997 4.364209 4.391558 6.515429 2.450945 5.543039 6.513725 2.825349 6.109213 1.403013 2.461875 1.412574 0.000000 2.252936 3.469306 3.824901 2.739765 5.745970 5.013095 5.433545 4.959065 6.302905 6.790934 4.718145 4.652855 5.911673 2.166234 2.181196 1.092676 3.423738 2.824396 3.448222 3.911205 3.850046 2.664217 2.847688 4.644597 4.631865 3.860425 0.000000 6.033363 6.219744 6.159731 2.582457 4.828796 5.701755 6.229118 4.218452 8.618910 8.796061 4.645031 5.008463 8.042468 3.947464 2.168067 3.442651 3.444257 3.861576 1.092721 2.186787 4.881259 5.465736 4.530327 6.177102 6.580381 5.892530 4.339153 0.000000 5.825152 5.387984 5.038857 4.566420 2.410450 3.809703 8.384764 6.557847 10.235975 10.755303 2.612358 7.239745 9.856025 3.443013 3.422980 3.912239 2.158341 5.776914 2.180869 1.092782 6.987831 4.762878 6.097598 8.229411 8.421784 7.479502 5.003006 2.545308 0.000000 4.525774 4.674119 5.909002 2.718171 6.769721 6.039480 5.744748 5.022918 4.830395 5.771636 5.781061 4.723038 4.662758 3.755676 2.713779 2.759829 4.505419 2.176875 3.720340 4.505268 3.442331 4.556418 1.093437 3.927370 3.419713 2.165172 2.695831 4.239155 5.447199 0.000000 7.427315 8.779193 9.328201 4.596751 10.773702 10.424505 2.479478 3.848039 3.987318 2.445709 9.951186 2.659835 2.708682 7.574615 5.830582 6.179762 8.487190 3.453813 6.980279 8.231476 2.175074 8.205833 3.927145 1.093256 2.178279 3.452676 5.567046 7.023379 9.156684 5.020553 0.000000 5.891542 6.210371 7.724687 4.644662 9.182724 8.156105 6.064367 6.146148 2.428042 3.976183 8.106210 5.403238 2.698120 5.947350 5.065063 4.937968 6.902431 3.450194 6.183770 7.016705 3.917874 6.335045 2.182992 3.441333 2.170219 1.092964 4.412772 6.593638 7.963226 2.517236 4.341148 0.000000 0.3424250 0.0959541 0.0836593 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 76030 LenC2= 11113 LenP2D= 35262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.60D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 257 257 257 257 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1486.59070538708 -1486.84652970921 -0.255824322130 -1487.26078989465 -0.414260185445 -1487.28370120688 -0.022911312228 -1487.29223038071 -0.008529173830 -1487.31432996442 -0.022099583715 -1487.31543208111 -0.001102116690 -1487.31553281642 -0.000100735306 -1487.31553727710 -0.000004460677 -1487.31555170006 -0.000014422960 -1487.31566480389 -0.000113103836 -1487.31566479466 0.000000009231 -1487.31566499327 -0.000000198603 -1487.31566512063 -0.000000127364 -1487.31566526452 -0.000000143889 -1487.31566526819 -0.000000003668 -1487.31566526833 -0.000000000148 -1487.31566526839 -0.000000000052 -1487.31566526846 -0.000000000070 -1487.31566527 19 1.483651286242e+03 -8.140816206018e+03 2.845841766124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06587408e-01 4.13810036e-01 1.06682581e+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 9 9 9 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.061815212 -0.019770595 -0.031016470 -0.009336692 -0.050173821 0.052301098 -0.038959612 0.025300918 -0.055612529 -0.018607596 -0.007599286 0.006735956 -0.053779849 0.062119758 0.058294963 -0.047120789 -0.063347936 -0.031366131 0.088474613 0.031281858 -0.037960371 -0.076949171 0.062369444 -0.000781407 -0.006097655 -0.091149805 0.037529493 0.082563744 0.044373671 -0.033483879 0.067459530 0.015235801 -0.007926032 -0.001047228 -0.067626658 0.026583694 -0.061286593 0.038186262 -0.003478493 -0.006587670 -0.008670957 -0.003646938 0.005866480 0.007964034 0.001740614 0.005462026 -0.001409933 -0.003943337 0.007382033 0.007332744 0.002688479 0.007153236 0.009290641 -0.005684361 -0.000753278 0.003947154 0.002120653 -0.012034822 0.005554387 0.007727501 0.006519293 -0.022037774 0.007246722 0.005771702 0.025790708 0.015628946 -0.006715198 -0.000387329 0.002164954 0.013213674 0.008897068 -0.006104251 -0.015154071 0.004535446 0.000969178 0.010138893 -0.013858929 0.003772574 -0.002961206 -0.001606832 -0.000699031 0.000605245 -0.001629550 -0.001470876 0.001512169 -0.004507380 -0.003338328 -0.000247816 0.000513394 0.000022257 -0.006970107 -0.003322484 0.002676521 0.000671505 0.004405981 -0.001691170 0.091149805 0.030963784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1487.38701091327 -1487.38703442370 -0.000023510427 -1487.38703372111 0.000000702591 -1487.38703429915 -0.000000578043 -1487.38703466193 -0.000000362784 -1487.38703473710 -0.000000075166 -1487.38703473896 -0.000000001859 -1487.38703473916 -0.000000000206 -1487.38703473921 -0.000000000046 -1487.38703473925 -0.000000000037 -1487.38703474 10 1.481241721012e+03 -8.050813327009e+03 2.802430234871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -24.332964 -24.332207 -24.328993 -18.884029 -18.834522 -18.833598 -18.832733 -18.832421 -18.831798 -18.831703 -14.246708 -14.244922 -14.243512 -10.190550 -10.062057 -10.049420 -10.028960 -10.028327 -10.020025 -10.014971 -9.992042 -9.990785 -9.990260 -9.987748 -9.986764 -9.983370 -1.219571 -1.145297 -1.144713 -1.142315 -1.142252 -1.139035 -1.071260 -0.989632 -0.989025 -0.987652 -0.881147 -0.871336 -0.810019 -0.790946 -0.782643 -0.775365 -0.714921 -0.698165 -0.696599 -0.663618 -0.630549 -0.628763 -0.602734 -0.587363 -0.565300 -0.552217 -0.546033 -0.531418 -0.525104 -0.522755 -0.517125 -0.513638 -0.505384 -0.501948 -0.496502 -0.492419 -0.472732 -0.468654 -0.467225 -0.465560 -0.464515 -0.450578 -0.437095 -0.432314 -0.421699 -0.417855 -0.412716 -0.406557 -0.401869 -0.389810 -0.386352 -0.384044 -0.369987 -0.369554 -0.366592 -0.316246 -0.310763 -0.309972 -0.298376 -0.297972 -0.297651 -0.289526 -0.286544 -0.284669 -0.279514 -0.269501 -0.267790 -0.263141 -0.175005 -0.168084 -0.167376 -0.125930 -0.109329 -0.098990 -0.083594 -0.019487 -0.008488 0.000849 0.006564 0.020627 0.028158 0.031019 0.047025 0.067365 0.069802 0.077659 0.091338 0.099533 0.102187 0.107299 0.109507 0.119559 0.122715 0.125590 0.145315 0.153806 0.164077 0.165594 0.171074 0.185131 0.186796 0.198471 0.202582 0.207634 0.218708 0.228778 0.234539 0.240145 0.250913 0.256652 0.262107 0.271921 0.276232 0.283202 0.285330 0.292799 0.300483 0.305239 0.310031 0.315067 0.324239 0.327152 0.329470 0.332667 0.334295 0.342872 0.344322 0.349302 0.353968 0.368158 0.379614 0.391190 0.397170 0.406537 0.409366 0.425602 0.432633 0.447814 0.460346 0.465791 0.478817 0.486348 0.499635 0.506900 0.516147 0.520595 0.527467 0.530035 0.536699 0.545590 0.553208 0.566303 0.570774 0.584578 0.591515 0.594372 0.601744 0.618223 0.625624 0.643482 0.646680 0.652015 0.661918 0.677555 0.688873 0.691664 0.694960 0.709568 0.731420 0.732638 0.744753 0.757398 0.779271 0.784519 0.797220 0.801224 0.815659 0.838970 0.842083 0.862879 0.872792 0.881237 0.894274 0.906979 0.911628 0.914277 0.943630 0.944957 0.974065 0.991137 0.995571 1.012091 1.026052 1.035971 1.037084 1.071460 1.076927 1.093751 1.124690 1.146203 1.157094 1.168124 1.211329 1.244384 1.288876 1.309284 1.329773 1.362469 1.391005 1.402994 1.517039 1.527700 1.539988 1.675908 1.682248 1.731188 1.768809 1.803745 1.863036 2.168609 22.155202 22.204611 22.358780 22.463561 22.472845 22.512222 22.515484 22.581557 22.588870 22.616492 22.652559 22.700002 22.707960 31.289512 31.303682 31.320359 41.416103 41.419825 41.420883 41.497713 41.512354 41.516738 41.530620 52.888830 52.918306 53.036468 37.166591 37.166360 37.166470 29.114380 29.116508 29.116318 29.116704 29.116699 29.116527 29.116741 22.047024 22.046775 22.046706 15.965350 15.956231 15.956162 15.953304 15.953890 15.954000 15.953379 15.952796 15.952729 15.954131 15.953842 15.953889 15.953815 3.285120 2.847259 2.496331 3.561525 2.499100 3.831718 2.562447 2.819310 2.821740 2.816521 1.611866 1.643019 1.879123 1.874360 1.797451 1.819715 2.036120 2.122942 2.042242 2.184097 1.700280 2.024117 2.008896 1.894012 2.150154 2.304287 2.733821 2.400934 1.635180 2.505703 1.939868 1.795325 2.099723 1.697153 1.788440 1.883278 2.372637 1.858249 1.593506 1.726204 2.176907 1.872669 1.675206 1.647281 1.604348 2.972400 3.108595 1.593124 1.830881 2.830960 3.218361 2.349439 3.454729 2.067775 2.168212 1.328925 1.436227 1.557174 2.462339 2.501376 2.442397 2.372525 2.405981 2.388780 2.039486 2.590476 2.559627 2.433570 2.394909 2.556788 2.551068 1.631188 1.794148 1.967119 2.123357 2.715449 2.956285 2.613682 2.878219 3.052418 3.608374 2.356340 3.326657 2.164715 2.656730 2.057677 1.594954 1.690539 2.185316 2.063794 1.985065 2.767848 2.035705 2.365349 2.073291 1.691933 2.621062 2.793395 2.326123 1.904155 2.378001 1.928544 2.114148 2.291489 1.617349 1.622011 1.505513 1.520849 1.491749 1.789572 1.718500 1.728012 1.940613 1.457349 2.111808 1.697553 1.838786 1.756813 1.983045 2.283636 1.973295 1.959284 2.331437 1.887916 2.151215 1.722484 2.006965 2.421995 1.822971 1.880134 1.884674 1.910087 1.859686 1.712580 2.356714 1.956717 2.153175 2.238175 2.144059 2.365926 2.139582 2.059274 2.442512 2.401535 2.638617 2.627494 2.478077 2.234826 3.081777 2.767560 2.782129 2.441158 2.328309 2.171822 2.043604 2.311675 2.616717 2.430980 2.432795 2.434132 2.582393 2.598536 2.412536 2.457507 2.448984 2.410895 2.471530 2.308724 2.703918 2.522108 2.422824 2.458445 2.362318 2.315916 2.287966 3.026494 2.489145 2.811967 2.724862 2.477788 2.778787 2.912453 2.939869 2.879424 2.832729 2.914280 2.954455 2.904026 2.992951 3.101336 3.135337 3.201778 3.017697 3.200959 2.987418 3.049477 3.252749 3.123336 3.482199 3.130624 2.853779 2.811309 3.249211 2.688569 3.603780 3.545205 3.539778 3.818554 3.073708 3.128151 4.848261 4.910705 4.933540 5.415552 5.329101 5.362767 5.527863 6.252560 6.364608 6.481474 57.407676 57.408009 57.391466 57.404613 57.410824 57.406383 57.404710 57.398991 57.399816 57.397864 57.401368 57.385328 57.385766 80.066918 80.067154 80.066792 105.851857 105.851097 105.851565 105.840381 105.839500 105.839372 105.837839 135.440261 135.435545 135.431993 1.481241721012D+03 PT11780.200S 2018-01-21T03:19:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F O O O O O O O N N N C C C C C C C C C C C C C H H H H H H -0.133786 -0.116046 -0.113769 -0.230582 -0.169343 -0.143924 -0.165583 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13103 0.86123 1.03068 0.91268 1.24348 1.40218 1.26398 0.40921 0.49052 0.42078 1.13105 0.86120 1.03338 0.91388 1.40517 1.16970 1.32985 0.49052 0.35380 0.44656 1.13104 0.86121 1.03279 0.91385 1.18711 1.41041 1.30960 0.36391 0.49112 0.43824 1.13226 0.85936 0.94251 0.90698 0.96662 1.19465 1.29156 0.15110 0.34295 0.45250 1.13278 0.85879 0.99413 0.93179 1.15486 1.09119 1.03361 0.33099 0.29595 0.35729 1.13279 0.85876 0.99571 0.93677 1.34736 0.89438 1.03537 0.42907 0.17822 0.35345 1.13279 0.85879 0.99457 0.93265 0.98825 1.35465 0.93477 0.29185 0.43971 0.25000 1.13280 0.85876 0.99702 0.92899 1.02677 1.08345 1.16476 0.30707 0.28864 0.37099 1.13277 0.85880 0.99354 0.92985 1.34633 0.91256 1.02310 0.44100 0.21602 0.33579 1.13278 0.85879 0.99409 0.93058 1.02245 1.24270 1.01613 0.26504 0.39206 0.32982 1.15965 0.83049 0.89256 0.64851 0.99152 0.94869 0.97246 0.17656 0.05352 0.31325 1.15965 0.83050 0.89266 0.64947 0.96394 0.98410 0.96379 0.20700 0.16726 0.17028 1.15965 0.83047 0.89460 0.64213 0.98507 0.96566 0.96094 0.15882 0.13059 0.24822 1.17429 0.81392 0.75434 0.43562 0.92007 0.85200 0.84646 -0.07506 -0.01917 0.10127 1.17445 0.81397 0.77686 0.31153 0.76452 0.90144 0.86772 -0.06201 0.02694 0.05236 1.17430 0.81398 0.74772 0.58824 0.92255 0.87816 0.83927 0.12120 0.15831 0.20365 1.17437 0.81386 0.76274 0.40926 0.78618 0.90834 0.87805 -0.04789 -0.06219 0.08008 1.17444 0.81391 0.77725 0.31272 0.81044 0.87954 0.84240 -0.04845 0.09853 0.09960 1.17436 0.81405 0.75384 0.58215 0.90908 0.89939 0.81558 0.04444 0.18435 0.18830 1.17439 0.81402 0.75851 0.56408 0.94321 0.85994 0.81066 0.11190 0.09580 0.18331 1.17432 0.81387 0.75773 0.41641 0.93198 0.80293 0.85304 -0.14120 -0.02361 0.13790 1.17485 0.81375 0.81099 0.35135 0.70255 0.82316 0.76232 0.09018 0.09021 0.08691 1.17432 0.81409 0.75059 0.53892 0.94152 0.87952 0.81744 0.12859 0.02959 0.20245 1.17436 0.81394 0.75691 0.60803 0.94380 0.88351 0.79228 0.17823 0.15062 0.17292 1.17437 0.81397 0.76646 0.37109 0.82590 0.87915 0.87773 -0.10471 -0.12915 0.09060 1.17440 0.81400 0.75827 0.58274 0.88758 0.93482 0.78447 0.09914 0.16292 0.17574 0.50571 0.17905 0.50623 0.20316 0.50387 0.19806 0.50915 0.20257 0.49565 0.16737 0.50308 0.19443 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 F F F O O O O O O O N N N C C C C C C C C C C C C C H H H H H H -0.165762 -0.135105 -0.139287 -0.240501 -0.181401 -0.161889 -0.178034 -0.159250 -0.189763 -0.184439 0.012792 0.011348 0.023849 0.196257 0.372221 -0.447375 0.297198 0.239623 -0.365547 -0.315802 0.276625 0.293716 -0.277025 -0.474610 0.434602 -0.374098 0.315243 0.290603 0.298067 0.288283 0.336975 0.302486 0.00000 2.95447595e-02 5.49890630e-01 1.41159467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0751 1.3977 3.5879 3.8513 -203.5472 -165.2123 -144.4355 -7.9008 2.2754 6.3962 -32.4822 5.8527 26.6295 -7.9008 2.2754 6.3962 5.3566 -22.2828 -25.0721 -55.2752 94.0016 -7.5315 -15.7015 -1.9037 10.2351 15.4781 -13776.3256 -2786.2910 -886.2457 170.0055 270.5429 -258.9458 71.7508 76.1265 -4.7405 -2636.4973 -2019.4541 -572.1454 113.5832 23.5951 -122.3831 0 -1487.3870347 6.813E-9 2.709E-5 -24.1497291,4.3513397,19.7983894,-5.8740787,1.6916717,4.7554251 C01 [X(C13H6F3N3O7)] 0.0295448 0.5498906 1.4115947 @ 0.000052540 -0.000027994 -0.000060265 -0.000003645 -0.000032392 0.000004984 -0.000027516 -0.000005183 -0.000029502 -0.000015634 -0.000001126 -0.000015155 0.000036413 -0.000024812 -0.000009807 0.000012861 0.000056384 -0.000000455 -0.000024664 -0.000002117 0.000018902 0.000024774 -0.000008870 -0.000016812 0.000006740 0.000002060 0.000004108 0.000015484 0.000000323 0.000001317 -0.000064832 -0.000026373 0.000000976 0.000004050 0.000040589 -0.000015891 -0.000018922 -0.000001512 0.000012012 -0.000051798 -0.000048177 -0.000030120 0.000020658 -0.000017020 -0.000011107 0.000035768 0.000038812 0.000005692 0.000053724 0.000001727 -0.000016178 -0.000003657 -0.000009318 0.000017767 -0.000023343 -0.000008281 -0.000000804 -0.000015244 0.000014553 0.000013773 -0.000000861 -0.000056966 0.000028303 -0.000005581 0.000082331 0.000105633 -0.000017453 0.000028227 -0.000009769 0.000016392 0.000051283 -0.000020316 -0.000035542 -0.000018210 0.000023570 0.000038012 -0.000010055 -0.000001114 -0.000005527 -0.000002057 0.000002089 0.000005633 0.000001563 -0.000006175 -0.000005170 -0.000003083 -0.000005894 0.000000873 -0.000004928 0.000000251 -0.000000020 -0.000013492 0.000006924 -0.000004511 0.000004113 0.000003063 367.1502095999998 AuxInfo=1/0/N:26,19,20,23,24,16,25,15,14,17,21,18,22,1,2,3,13,11,12,9,10,5,6,7,8,4/E:(14,15,16)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;;;;s5s6;s7s8;s9s10;;s4;s14s15;s11s14;s4;s15;s17s19;s12s18;s1s2s3s14;s18;s21;s13s24;s23s25;s16;s19;s20;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243307 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H6F3N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.1502095999998 0 1 AuxInfo=1/0/N:26,19,20,23,24,16,25,15,14,17,21,18,22,1,2,3,13,11,12,9,10,5,6,7,8,4/E:(14,15,16)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;;;;s5s6;s7s8;s9s10;;s4;s14s15;s11s14;s4;s15;s17s19;s12s18;s1s2s3s14;s18;s21;s13s24;s23s25;s16;s19;s20;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31398.inp" -scrdir="/scratch/" chk=000243307-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 000243307 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 19 19 19 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000046 0.058521 0.017982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.421786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.7543517574 272 648 272 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.1502095999998 AuxInfo=1/0/N:26,19,20,23,24,16,25,15,14,17,21,18,22,1,2,3,13,11,12,9,10,5,6,7,8,4/E:(14,15,16)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;;;;s5s6;s7s8;s9s10;;s4;s14s15;s11s14;s4;s15;s17s19;s12s18;s1s2s3s14;s18;s21;s13s24;s23s25;s16;s19;s20;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250950 0.000000 2.255108 2.282569 0.000000 4.926677 5.767641 5.978564 0.000000 5.606239 4.766547 3.977151 6.330071 0.000000 4.308889 2.814927 2.737090 6.434163 2.284469 0.000000 7.274746 8.898997 8.843693 4.081028 10.024316 10.105585 0.000000 7.031560 8.285270 8.170348 2.689901 8.477510 8.920262 2.284803 0.000000 7.660842 8.306896 9.718904 6.397201 11.505140 10.466015 6.317444 7.103809 0.000000 8.367059 9.473781 10.463151 6.384949 12.224764 11.496099 4.887741 6.195019 2.284877 0.000000 4.469272 3.493534 3.004904 5.687670 1.289809 1.285864 9.410712 8.044401 10.424405 11.250797 0.000000 6.691683 8.096703 8.140586 2.885591 8.996001 9.133016 1.291357 1.285480 6.089813 5.048917 8.399631 0.000000 7.477221 8.388228 9.541324 5.690651 11.256567 10.424516 5.087395 6.026972 1.289996 1.288521 10.242220 4.953537 0.000000 2.418155 2.451787 2.442990 3.755001 3.647890 2.927773 7.206884 6.213748 8.124760 8.829231 2.559306 6.282981 7.865684 0.000000 4.074477 4.623185 4.767935 1.413129 4.976146 5.030720 5.332051 3.963902 7.114594 7.427077 4.279139 4.213104 6.592620 2.445449 0.000000 2.677209 3.370270 3.583717 2.477050 4.783023 4.299637 5.859572 4.947196 7.014651 7.533635 3.824840 4.918927 6.627543 1.410938 1.411715 0.000000 3.753867 3.306386 3.023840 4.203186 2.372951 2.380334 7.948241 6.595167 9.176803 9.867064 1.489668 6.919783 8.901066 1.421969 2.793564 2.432505 0.000000 5.055330 5.980837 6.537692 1.396230 7.409577 7.163978 3.628879 2.937147 5.021517 5.028113 6.610039 2.552007 4.295714 4.410915 2.460452 3.026308 5.140855 0.000000 4.989829 5.147257 5.095683 2.389142 4.157964 4.758102 6.293861 4.542627 8.312532 8.644093 3.766914 5.116773 7.812337 2.855107 1.409131 2.460777 2.443205 3.631376 0.000000 4.848742 4.598980 4.360969 3.678842 2.762829 3.564512 7.548566 5.877509 9.268730 9.789837 2.459618 6.422912 8.884287 2.466925 2.420048 2.820038 1.411764 4.834245 1.404553 0.000000 5.967129 7.183238 7.601953 2.423366 8.661148 8.484225 2.365627 2.384993 4.792028 4.172723 7.904066 1.487031 3.775136 5.645889 3.697191 4.235380 6.421899 1.425308 4.810049 6.076673 0.000000 1.423666 1.407726 1.405560 4.974934 4.294873 2.891591 7.981376 7.337000 8.380780 9.222769 3.104844 7.216003 8.245767 1.522729 3.811898 2.500122 2.609212 5.371975 4.374511 3.892495 6.501277 0.000000 4.866538 5.434322 6.473543 2.467726 7.537419 6.918722 4.780608 4.321792 4.173360 4.802537 6.587005 3.833844 3.782670 4.382267 2.977459 3.155652 5.220318 1.418328 4.141125 5.131944 2.450834 5.153690 0.000000 6.588053 7.799172 8.453253 3.718511 9.822888 9.417872 2.774299 3.570146 3.639822 2.766726 8.970353 2.465869 2.489291 6.610065 4.888448 5.221348 7.515760 2.462060 6.066973 7.287824 1.406793 7.277856 2.833998 0.000000 6.422608 7.364949 8.377156 4.205631 9.885363 9.202376 4.159777 4.750507 2.373883 2.376963 8.920643 3.758359 1.485150 6.560453 5.134007 5.266490 7.537135 2.810565 6.349790 7.453404 2.418591 7.092183 2.426146 1.404542 0.000000 5.621092 6.228256 7.461509 3.741409 8.843641 8.033780 5.003033 5.071325 2.771027 3.651477 7.831166 4.311328 2.500100 5.569997 4.364209 4.391558 6.515429 2.450945 5.543038 6.513726 2.825350 6.109214 1.403013 2.461875 1.412573 0.000000 2.252936 3.469306 3.824901 2.739765 5.745970 5.013094 5.433545 4.959065 6.302906 6.790934 4.718144 4.652855 5.911673 2.166234 2.181195 1.092676 3.423738 2.824397 3.448222 3.911204 3.850046 2.664217 2.847688 4.644597 4.631865 3.860426 0.000000 6.033362 6.219744 6.159730 2.582457 4.828796 5.701754 6.229118 4.218451 8.618910 8.796061 4.645030 5.008464 8.042468 3.947464 2.168067 3.442651 3.444257 3.861576 1.092721 2.186786 4.881259 5.465736 4.530328 6.177102 6.580381 5.892530 4.339153 0.000000 5.825152 5.387984 5.038857 4.566419 2.410450 3.809703 8.384764 6.557846 10.235975 10.755303 2.612358 7.239745 9.856025 3.443013 3.422979 3.912240 2.158341 5.776914 2.180869 1.092781 6.987831 4.762878 6.097598 8.229411 8.421784 7.479502 5.003006 2.545308 0.000000 4.525773 4.674119 5.909002 2.718170 6.769721 6.039480 5.744748 5.022917 4.830395 5.771637 5.781060 4.723038 4.662758 3.755675 2.713778 2.759828 4.505418 2.176875 3.720339 4.505268 3.442331 4.556418 1.093437 3.927370 3.419713 2.165173 2.695831 4.239154 5.447198 0.000000 7.427315 8.779193 9.328201 4.596751 10.773703 10.424504 2.479478 3.848039 3.987318 2.445710 9.951186 2.659834 2.708682 7.574616 5.830582 6.179762 8.487189 3.453813 6.980279 8.231476 2.175074 8.205833 3.927145 1.093257 2.178280 3.452676 5.567047 7.023379 9.156683 5.020554 0.000000 5.891541 6.210371 7.724687 4.644662 9.182724 8.156105 6.064367 6.146147 2.428042 3.976183 8.106210 5.403237 2.698120 5.947350 5.065062 4.937968 6.902431 3.450193 6.183769 7.016705 3.917874 6.335045 2.182991 3.441332 2.170218 1.092964 4.412772 6.593638 7.963226 2.517237 4.341148 0.000000 C13H6F3N3O7 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 0 367.1502095999998 AuxInfo=1/0/N:26,19,20,23,24,16,25,15,14,17,21,18,22,1,2,3,13,11,12,9,10,5,6,7,8,4/E:(14,15,16)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32FFFOO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;;;;s5s6;s7s8;s9s10;;s4;s14s15;s11s14;s4;s15;s17s19;s12s18;s1s2s3s14;s18;s21;s13s24;s23s25;s16;s19;s20;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3424250 0.0959541 0.0836592 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= 14196 NPrTT= 76030 LenC2= 11113 LenP2D= 35262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.60D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 257 257 257 257 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1486.57777915717 -1486.84095614871 -0.263176991539 -1487.26604424085 -0.425088092148 -1484.13448593178 3.131558309070 -1486.93228937014 -2.797803438356 -1487.34210373274 -0.409814362602 -1487.35159812429 -0.009494391550 -1487.38303626010 -0.031438135810 -1487.38647795162 -0.003441691521 -1487.38677719733 -0.000299245704 -1487.38690343329 -0.000126235962 -1487.38693455958 -0.000031126295 -1487.38703258132 -0.000098021740 -1487.38703082195 0.000001759373 -1487.38703277725 -0.000001955304 -1487.38703298945 -0.000000212201 -1487.38703333572 -0.000000346267 -1487.38703336664 -0.000000030915 -1487.38703336911 -0.000000002471 -1487.38703336968 -0.000000000574 -1487.38703336987 -0.000000000185 -1487.38703336987 -0.000000000003 -1487.38703337 22 1.481241715633e+03 -8.050813450871e+03 2.802430350111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680098. IVT= 244270 IEndB= 244270 NGot= 939524096 MDV= 250017071 LenX= 250017071 LenY= 249942646 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699445721. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.69D-14 1.01D-09 XBig12= 1.00D+03 1.61D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.69D-14 1.01D-09 XBig12= 1.27D+03 7.50D+00. 96 vectors produced by pass 2 Test12= 1.69D-14 1.01D-09 XBig12= 2.16D+00 1.13D-01. 96 vectors produced by pass 3 Test12= 1.69D-14 1.01D-09 XBig12= 4.14D-03 6.64D-03. 95 vectors produced by pass 4 Test12= 1.69D-14 1.01D-09 XBig12= 1.32D-06 9.34D-05. 38 vectors produced by pass 5 Test12= 1.69D-14 1.01D-09 XBig12= 1.74D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.01D-09 XBig12= 4.58D-14 3.55D-08. 1 vectors produced by pass 7 Test12= 1.69D-14 1.01D-09 XBig12= 1.69D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 521 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.168 25.103 207.849 -30.611 7.787 119.429 631.795 52.777 544.210 -121.640 19.412 263.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3197.600S 2018-01-21T03:32:37.000+01:00 -24.33296 -24.33220 -24.32899 -18.88403 -18.83453 -18.83358 -18.83274 -18.83242 -18.83179 -18.83170 -14.24671 -14.24492 -14.24351 -10.19055 -10.06206 -10.04942 -10.02896 -10.02833 -10.02003 -10.01497 -9.99205 -9.99079 -9.99026 -9.98775 -9.98677 -9.98337 -1.21957 -1.14529 -1.14472 -1.14231 -1.14225 -1.13903 -1.07126 -0.98963 -0.98903 -0.98765 -0.88115 -0.87134 -0.81002 -0.79095 -0.78264 -0.77537 -0.71492 -0.69817 -0.69660 -0.66362 -0.63055 -0.62876 -0.60273 -0.58736 -0.56530 -0.55221 -0.54603 -0.53142 -0.52510 -0.52275 -0.51712 -0.51364 -0.50538 -0.50195 -0.49650 -0.49242 -0.47273 -0.46865 -0.46723 -0.46556 -0.46451 -0.45058 -0.43710 -0.43231 -0.42170 -0.41785 -0.41271 -0.40656 -0.40187 -0.38981 -0.38635 -0.38404 -0.36998 -0.36955 -0.36659 -0.31625 -0.31076 -0.30997 -0.29838 -0.29797 -0.29765 -0.28953 -0.28654 -0.28467 -0.27951 -0.26950 -0.26779 -0.26314 -0.17500 -0.16808 -0.16738 -0.12593 -0.10933 -0.09899 -0.08359 -0.01949 -0.00848 0.00085 0.00656 0.02063 0.02816 0.03102 0.04703 0.06736 0.06980 0.07766 0.09134 0.09954 0.10219 0.10730 0.10951 0.11956 0.12271 0.12559 0.14531 0.15381 0.16408 0.16560 0.17107 0.18514 0.18681 0.19847 0.20259 0.20764 0.21873 0.22879 0.23454 0.24015 0.25092 0.25666 0.26212 0.27191 0.27624 0.28322 0.28534 0.29280 0.30050 0.30523 0.31005 0.31505 0.32424 0.32714 0.32945 0.33266 0.33428 0.34287 0.34431 0.34932 0.35398 0.36820 0.37961 0.39119 0.39717 0.40654 0.40937 0.42560 0.43264 0.44783 0.46036 0.46577 0.47883 0.48634 0.49964 0.50690 0.51615 0.52060 0.52748 0.53004 0.53670 0.54559 0.55321 0.56631 0.57077 0.58459 0.59151 0.59436 0.60175 0.61823 0.62563 0.64347 0.64669 0.65201 0.66193 0.67755 0.68888 0.69167 0.69496 0.70957 0.73142 0.73264 0.74476 0.75740 0.77928 0.78451 0.79722 0.80122 0.81567 0.83896 0.84208 0.86289 0.87279 0.88124 0.89427 0.90698 0.91164 0.91427 0.94364 0.94496 0.97407 0.99116 0.99558 1.01208 1.02606 1.03599 1.03711 1.07147 1.07695 1.09380 1.12469 1.14619 1.15710 1.16814 1.21133 1.24439 1.28888 1.30929 1.32979 1.36246 1.39099 1.40300 1.51704 1.52771 1.53998 1.67593 1.68225 1.73119 1.76881 1.80375 1.86304 2.16860 22.15520 22.20461 22.35878 22.46356 22.47284 22.51222 22.51548 22.58156 22.58887 22.61649 22.65256 22.70000 22.70796 31.28951 31.30368 31.32036 41.41610 41.41982 41.42089 41.49771 41.51236 41.51674 41.53062 52.88884 52.91831 53.03647 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 F F F O O O O O O O N N N C C C C C C C C C C C C C H H H H H H -0.165768 -0.135135 -0.139292 -0.240536 -0.181409 -0.161907 -0.178027 -0.159251 -0.189760 -0.184441 0.012781 0.011335 0.023827 0.196345 0.372348 -0.447425 0.297140 0.239638 -0.365524 -0.315815 0.276710 0.293732 -0.277132 -0.474780 0.434749 -0.374116 0.315263 0.290562 0.298058 0.288309 0.337011 0.302510 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 24 25 26 F F F O O O O O O O N N N C C C C C C C C C C C C C -0.165768 -0.135135 -0.139292 -0.240536 -0.181409 -0.161907 -0.178027 -0.159251 -0.189760 -0.184441 0.012781 0.011335 0.023827 0.196345 0.372348 -0.132162 0.297140 0.239638 -0.074962 -0.017757 0.276710 0.293732 0.011177 -0.137769 0.434749 -0.071606 0.00000 -4.77204559e-02 6.10500474e-01 -1.38607630e+00 3.29168476e+02 2.51031249e+01 2.07848584e+02 -3.06112658e+01 7.78733548e+00 1.19428715e+02 -4.2385 -0.0008 -0.0007 -0.0001 1.4689 6.9089 17.5774 21.1587 31.3932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4840 21.1455 31.3737 39.0185 43.0681 54.7789 80.8572 90.7890 100.0793 135.0747 139.9267 154.2117 166.1203 185.5943 195.2915 238.5088 272.7201 295.2063 299.7612 309.1707 333.2804 338.4391 357.9950 402.7788 414.2716 431.3119 445.6621 470.3977 488.4108 492.1817 514.8165 555.3640 578.5611 596.2340 619.2607 626.7318 639.1723 653.6989 670.1746 678.2174 694.4145 712.1289 735.6270 743.3163 753.9813 759.9842 790.2135 845.5686 857.4687 867.3244 898.9325 914.2207 954.4333 979.4108 983.6652 992.7505 1022.6118 1044.3273 1055.0251 1090.3048 1111.7078 1143.0226 1145.8017 1165.6088 1201.2192 1206.0884 1214.3092 1234.9569 1246.1876 1253.9139 1279.7620 1363.5482 1375.4648 1379.3322 1397.9184 1405.1185 1410.3356 1423.1690 1464.8970 1475.2562 1585.0183 1596.4929 1602.3760 1611.6358 3167.4270 3178.5383 3181.1931 3186.8774 3189.7198 3194.1801 13.0793 10.3422 12.7401 15.8857 14.9269 15.5416 12.9367 6.6278 9.1355 9.2783 12.1127 6.0658 14.2391 11.9405 12.1553 10.5560 10.3981 8.4327 9.0156 10.0181 9.5680 12.1105 9.9733 7.0037 6.2762 4.5418 6.9770 7.7359 6.1181 9.6738 5.5486 6.7386 6.2088 6.5731 7.7903 8.7152 8.9791 9.0384 7.4199 6.5293 8.2470 6.7122 5.1868 5.9893 10.5380 8.1724 8.2365 1.4971 1.5934 4.9999 7.1924 1.4266 1.4776 3.5288 1.6652 1.3437 8.0973 9.0553 2.3203 3.3361 4.1768 1.6151 1.3387 2.3577 10.2052 9.7539 8.6885 3.9030 2.7835 1.6224 1.6169 6.1433 8.9265 10.9591 11.6680 8.9228 4.9137 6.0725 2.8266 2.9398 8.2641 7.7419 8.1329 6.9693 1.0898 1.0898 1.0920 1.0926 1.0965 1.0979 0.0024 0.0027 0.0074 0.0142 0.0163 0.0275 0.0498 0.0322 0.0539 0.0997 0.1397 0.0850 0.2315 0.2423 0.2731 0.3538 0.4557 0.4330 0.4773 0.5642 0.6262 0.8173 0.7531 0.6694 0.6346 0.4978 0.8164 1.0085 0.8599 1.3807 0.8664 1.2245 1.2245 1.3768 1.7601 2.0169 2.1613 2.2756 1.9635 1.7695 2.3431 2.0055 1.6537 1.9497 3.5296 2.7811 3.0303 0.6306 0.6903 2.2160 3.4243 0.7025 0.7931 1.9944 0.9493 0.7802 4.9890 5.8187 1.5217 2.3366 3.0414 1.2433 1.0355 1.8873 8.6759 8.3596 7.5484 3.5072 2.5469 1.5029 1.5603 6.7296 9.9502 12.2847 13.4342 10.3796 5.7585 7.2465 3.5738 3.7697 12.2325 11.6261 12.3033 10.6653 6.4419 6.4871 6.5110 6.5382 6.5731 6.5995 0.5995 2.4071 1.6146 0.1073 1.1329 0.1910 1.3706 2.0856 2.4353 0.5351 2.4714 1.4437 2.9653 1.1328 7.4863 2.4624 1.1561 2.8558 0.3806 3.5498 3.1686 0.3723 3.9454 0.9570 2.8129 2.5133 3.1868 5.6966 13.0740 1.9598 4.7343 4.2794 1.7838 11.8557 12.3957 15.3064 6.3933 19.6403 12.0928 1.4079 20.7729 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