Gaussian 09 GINC-KIMIK2077 CBGUSER 000258475 EM64L-G09RevD.01 22-Feb-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 396.1812999999998 0 1 AuxInfo=1/0/N:28,29,15,18,20,19,21,16,17,24,22,25,23,26,27,13,11,14,12,5,9,3,7,6,10,4,8,1,2/E:(1,2)(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:41OOO1O1O1O1O1O1O1O1NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;;s15;s15;s16;s17;s16;s17;s11s20;s12s21;s13s18;s14s19;s1s22s24;s2s23s25;s1;s2;s15;s15;s18;s19;s20;s21;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8145.inp" -scrdir="/scratch/" chk=000258475.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258475 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 28 28 28 29 29 29 26 28 27 29 11 12 13 14 11 12 13 14 22 23 24 25 16 17 30 31 18 20 19 21 24 32 25 33 22 34 23 35 26 27 26 27 36 37 38 39 40 41 1.3666 1.4634 1.3666 1.4634 1.2154 1.2154 1.2154 1.2154 1.215 1.215 1.215 1.215 1.4864 1.4864 1.4864 1.4864 1.5051 1.5051 1.1147 1.1147 1.4015 1.4015 1.4015 1.4015 1.4009 1.0975 1.4009 1.0975 1.4009 1.0975 1.4009 1.0975 1.4119 1.4119 1.4119 1.4119 1.0985 1.0965 1.0965 1.0965 1.0985 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 26 27 3 3 7 4 4 8 5 5 9 6 6 10 16 16 16 17 17 30 15 15 18 15 15 19 16 16 24 17 17 25 16 16 22 17 17 23 11 11 20 12 12 21 13 13 18 14 14 19 1 1 22 2 2 23 1 1 1 36 36 37 2 2 2 39 39 40 1 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 7 22 22 8 23 23 9 24 24 10 25 25 17 30 31 30 31 31 18 20 20 19 21 21 24 32 32 25 33 33 22 34 34 23 35 35 20 26 26 21 27 27 18 26 26 19 27 27 22 24 24 23 25 25 36 37 38 37 38 38 39 40 41 40 41 41 116.6859 116.6858 125.9717 116.394 117.5888 125.9717 116.3941 117.589 125.9718 116.3942 117.5889 125.9718 116.3941 117.5889 111.1528 110.5111 110.5108 110.5109 110.5112 103.3943 120.2613 120.2608 119.4769 120.2612 120.2609 119.477 120.3581 120.4732 119.1648 120.3581 120.4732 119.1648 120.358 120.4732 119.1649 120.3583 120.4731 119.1647 117.7684 121.572 120.6507 117.7683 121.5723 120.6504 117.7678 121.5727 120.6505 117.7686 121.572 120.6504 120.4342 120.4358 118.4233 120.4357 120.4344 118.4233 100.8373 109.5066 109.5057 111.4746 111.4743 113.308 109.5061 100.8374 109.5061 111.4747 113.3079 111.4744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 28 28 26 26 26 29 29 27 27 27 3 3 7 7 4 4 8 8 5 5 9 9 6 6 10 10 17 17 30 30 31 31 16 16 30 30 31 31 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 16 16 32 32 17 17 33 33 16 16 34 34 17 17 35 35 11 11 20 20 12 12 21 21 13 13 18 18 14 14 19 19 1 1 1 1 1 2 2 2 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 28 28 28 27 27 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 22 24 36 37 38 23 25 39 40 41 20 26 20 26 21 27 21 27 18 26 18 26 19 27 19 27 18 20 18 20 18 20 19 21 19 21 19 21 24 32 24 32 22 34 22 34 25 33 25 33 23 35 23 35 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 1 24 1 24 2 25 2 25 1 22 1 22 2 23 2 23 -94.8905 94.8924 -179.9982 -62.4012 62.4056 -94.8875 94.895 62.4046 -179.9985 -62.402 40.6558 -138.2598 -137.0402 44.0442 40.6573 -138.2579 -137.0454 44.0394 -40.6667 138.2476 137.0368 -44.0489 -40.657 138.2589 137.0434 -44.0408 -90.1829 90.1737 32.902 -146.7413 146.732 -32.9114 -90.1839 90.1722 146.731 -32.9129 32.9009 -146.743 -179.7278 -0.449 -0.0816 179.1971 179.7279 0.4492 0.0817 -179.197 -179.7282 -0.4494 -0.0816 179.1973 179.728 0.4496 0.0813 -179.1971 -179.3584 1.7168 1.3535 -177.5713 -179.3563 1.7173 1.3554 -177.5709 179.3569 -1.7171 -1.355 177.5711 179.3575 -1.7168 -1.3547 177.571 11.7489 -177.8401 -167.1357 3.2752 11.7486 -177.8402 -167.1356 3.2756 -11.7477 177.8416 167.1357 -3.2751 -11.7495 177.8393 167.1354 -3.2758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 246 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 41 41 41 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= 19701 NPrTT= 103930 LenC2= 15465 LenP2D= 47704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.63D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00526 0.00548 0.00548 0.00554 0.00565 0.00698 0.00698 0.00853 0.00856 0.01494 0.01533 0.01571 0.01602 0.01632 0.01648 0.01874 0.01954 0.02037 0.02039 0.02056 0.02071 0.02073 0.02073 0.02075 0.02103 0.02105 0.02140 0.02938 0.04488 0.04942 0.06416 0.09016 0.09206 0.09505 0.10005 0.10177 0.10226 0.10827 0.10883 0.13295 0.13939 0.15943 0.15995 0.15995 0.15996 0.16000 0.16000 0.16008 0.16059 0.16619 0.17219 0.21619 0.22971 0.23480 0.23496 0.23509 0.23992 0.24463 0.24676 0.24688 0.24908 0.24992 0.24996 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25009 0.25200 0.25554 0.25987 0.30445 0.31847 0.32058 0.32106 0.32355 0.33415 0.33794 0.33844 0.33844 0.33861 0.33864 0.33957 0.33959 0.33959 0.33992 0.34041 0.34074 0.34075 0.34919 0.36540 0.37494 0.39466 0.41071 0.41149 0.43348 0.43687 0.44179 0.44698 0.45310 0.45393 0.45393 0.45472 0.48132 0.51633 0.52866 0.63955 0.66676 0.91672 0.97447 0.97451 0.97493 0.97644 0.97696 0.97880 RFO step: Lambda=-7.70646165D-07. 1 2 3 0.00153682 0.00000185 0.00000000 0.00000194 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.60401 2.82484 2.60402 2.82485 2.43922 2.43922 2.43922 2.43922 2.43233 2.43233 2.43233 2.43233 2.80612 2.80613 2.80612 2.80613 2.88831 2.88831 2.08761 2.08761 2.66689 2.66689 2.66689 2.66689 2.66231 2.06892 2.66231 2.06892 2.66230 2.06892 2.66230 2.06892 2.70224 2.70224 2.70223 2.70224 2.07630 2.07979 2.07979 2.07979 2.07630 2.07979 2.10956 2.10958 2.17042 2.04336 2.06901 2.17042 2.04339 2.06903 2.17043 2.04340 2.06901 2.17042 2.04340 2.06903 1.96591 1.90687 1.90688 1.90689 1.90688 1.86784 2.11201 2.11200 2.05917 2.11201 2.11200 2.05917 2.10841 2.11510 2.05943 2.10841 2.11510 2.05943 2.10841 2.11510 2.05944 2.10841 2.11510 2.05944 2.02772 2.11195 2.14295 2.02772 2.11194 2.14295 2.02774 2.11193 2.14295 2.02772 2.11195 2.14295 2.12968 2.12966 2.00401 2.12966 2.12968 2.00401 1.81296 1.90687 1.90687 1.93025 1.93026 1.96987 1.90687 1.81296 1.90688 1.93026 1.96987 1.93025 -1.68285 1.68250 -3.14152 -1.08132 1.08146 -1.68272 1.68267 1.08147 -3.14151 -1.08131 0.53138 -2.57497 -2.58118 0.59565 0.53228 -2.57408 -2.58213 0.59470 -0.53231 2.57410 2.58219 -0.59459 -0.53267 2.57369 2.58253 -0.59429 -1.57281 1.57238 0.54976 -2.58824 2.58782 -0.55018 -1.57281 1.57237 2.58782 -0.55019 0.54975 -2.58826 3.11282 -0.05296 -0.03226 3.08514 -3.11282 0.05297 0.03226 -3.08514 3.11282 -0.05297 -0.03226 3.08514 -3.11282 0.05297 0.03225 -3.08514 3.11898 0.01326 0.00082 -3.10490 3.11894 0.01327 0.00079 -3.10488 -3.11893 -0.01326 -0.00078 3.10489 -3.11894 -0.01326 -0.00078 3.10489 0.16495 3.09775 -2.93902 -0.00623 0.16500 3.09776 -2.93898 -0.00622 -0.16501 -3.09780 2.93903 0.00623 -0.16501 -3.09777 2.93897 0.00622 -0.00021 -0.00009 -0.00021 -0.00009 0.00003 0.00003 0.00003 0.00003 -0.00014 -0.00015 -0.00015 -0.00016 -0.00005 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00005 -0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00005 -0.00001 0.00003 0.00005 0.00006 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 -0.00007 0.00007 0.00000 -0.00007 0.00005 0.00002 -0.00008 0.00005 0.00003 -0.00007 0.00004 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00008 -0.00004 -0.00004 0.00005 -0.00001 -0.00004 0.00004 0.00002 -0.00005 0.00005 0.00000 -0.00004 -0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00007 -0.00009 -0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00034 0.00003 -0.00034 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00012 -0.00012 -0.00012 -0.00012 -0.00031 -0.00031 -0.00031 -0.00032 0.00009 0.00009 -0.00003 -0.00003 -0.00010 -0.00010 -0.00010 -0.00010 0.00023 -0.00002 0.00023 -0.00002 0.00024 -0.00002 0.00024 -0.00002 0.00029 0.00029 0.00030 0.00029 0.00000 0.00003 0.00003 0.00003 0.00000 0.00003 0.00026 0.00025 -0.00041 0.00027 0.00018 -0.00042 0.00024 0.00016 -0.00042 0.00025 0.00018 -0.00042 0.00024 0.00016 -0.00012 0.00007 0.00007 0.00007 0.00007 -0.00015 0.00003 0.00003 -0.00007 0.00003 0.00003 -0.00007 0.00024 0.00010 -0.00033 0.00023 0.00010 -0.00032 0.00024 0.00010 -0.00033 0.00024 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0.00004 -0.00037 -0.00035 -0.00037 -0.00035 0.00015 0.00015 0.00015 0.00015 -0.00011 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00002 -0.00005 0.00002 -0.00006 0.00002 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00104 0.00104 0.00012 -0.00011 0.00000 0.00010 -0.00012 0.00001 0.00011 -0.00011 0.00001 0.00010 -0.00012 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00007 -0.00002 0.00008 -0.00006 -0.00003 0.00008 -0.00006 -0.00002 0.00008 -0.00006 0.00002 -0.00008 0.00007 0.00000 -0.00006 0.00006 0.00001 -0.00006 0.00005 0.00002 -0.00008 0.00006 0.00002 0.00006 -0.00008 0.00005 0.00003 -0.00008 -0.00012 0.00012 0.00010 0.00000 0.00000 -0.00010 0.00011 -0.00012 0.00011 0.00001 -0.00011 0.00000 0.00017 0.00019 0.00003 0.00003 0.00004 -0.00009 -0.00007 0.00001 0.00000 -0.00001 -0.00081 -0.00096 -0.00090 -0.00105 -0.00112 -0.00121 -0.00063 -0.00073 0.00060 0.00069 0.00103 0.00112 0.00152 0.00164 0.00019 0.00032 -0.00007 -0.00001 -0.00013 -0.00007 -0.00001 0.00005 -0.00008 -0.00001 -0.00002 0.00005 -0.00014 -0.00007 0.00015 0.00007 0.00009 0.00001 -0.00016 -0.00008 -0.00010 -0.00002 0.00015 0.00008 0.00009 0.00001 -0.00015 -0.00007 -0.00009 0.00000 0.00023 0.00014 0.00030 0.00021 0.00025 0.00012 0.00032 0.00020 -0.00027 -0.00012 -0.00035 -0.00019 -0.00022 -0.00012 -0.00030 -0.00021 0.00049 0.00048 0.00033 0.00032 0.00042 0.00041 0.00033 0.00032 -0.00044 -0.00043 -0.00034 -0.00033 -0.00046 -0.00045 -0.00032 -0.00031 -0.00071 -0.00032 -0.00071 -0.00032 0.00018 0.00018 0.00018 0.00018 -0.00023 -0.00023 -0.00023 -0.00023 -0.00043 -0.00043 -0.00043 -0.00043 0.00004 0.00004 -0.00002 -0.00002 -0.00012 -0.00012 -0.00012 -0.00012 0.00018 0.00000 0.00018 0.00000 0.00018 0.00000 0.00018 0.00000 0.00028 0.00029 0.00029 0.00028 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00130 0.00129 -0.00029 0.00016 0.00018 -0.00031 0.00014 0.00018 -0.00031 0.00014 0.00019 -0.00031 0.00013 0.00015 -0.00020 0.00006 0.00006 0.00006 0.00006 -0.00005 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00022 0.00018 -0.00039 0.00022 0.00018 -0.00039 0.00021 0.00018 -0.00039 0.00022 0.00018 -0.00039 0.00014 0.00011 -0.00024 0.00012 0.00014 -0.00025 0.00012 0.00015 -0.00025 0.00014 0.00012 -0.00024 -0.00011 -0.00004 0.00013 -0.00005 -0.00009 0.00013 0.00016 -0.00012 -0.00014 -0.00004 -0.00004 0.00018 -0.00013 0.00016 -0.00013 -0.00004 0.00018 -0.00004 0.00017 0.00026 0.00003 0.00001 0.00007 -0.00016 -0.00009 0.00002 0.00000 -0.00003 -0.00146 -0.00206 -0.00334 -0.00393 -0.00235 -0.00289 -0.00247 -0.00301 0.00191 0.00241 0.00294 0.00345 0.00303 0.00361 0.00191 0.00249 0.00026 -0.00032 0.00025 -0.00033 0.00026 -0.00031 0.00026 -0.00033 0.00026 -0.00032 0.00025 -0.00033 -0.00030 0.00005 0.00026 0.00061 0.00030 -0.00007 -0.00027 -0.00063 -0.00030 0.00006 0.00027 0.00063 0.00030 -0.00006 -0.00026 -0.00062 0.00055 0.00003 0.00020 -0.00032 0.00060 0.00001 0.00025 -0.00034 -0.00063 -0.00001 -0.00027 0.00035 -0.00058 -0.00002 -0.00023 0.00033 0.00103 0.00093 0.00038 0.00028 0.00096 0.00087 0.00037 0.00028 -0.00094 -0.00084 -0.00040 -0.00029 -0.00099 -0.00090 -0.00036 -0.00028 2.60330 2.82452 2.60330 2.82453 2.43940 2.43940 2.43940 2.43940 2.43209 2.43209 2.43209 2.43209 2.80569 2.80570 2.80570 2.80569 2.88835 2.88835 2.08759 2.08759 2.66676 2.66676 2.66676 2.66676 2.66249 2.06892 2.66249 2.06892 2.66248 2.06892 2.66248 2.06892 2.70252 2.70253 2.70253 2.70252 2.07630 2.07980 2.07980 2.07980 2.07630 2.07980 2.11086 2.11088 2.17013 2.04352 2.06919 2.17011 2.04353 2.06920 2.17012 2.04354 2.06920 2.17011 2.04353 2.06919 1.96571 1.90694 1.90695 1.90695 1.90694 1.86780 2.11204 2.11203 2.05911 2.11204 2.11203 2.05911 2.10863 2.11528 2.05904 2.10863 2.11528 2.05904 2.10862 2.11528 2.05905 2.10863 2.11528 2.05904 2.02786 2.11207 2.14271 2.02785 2.11208 2.14271 2.02786 2.11208 2.14270 2.02786 2.11207 2.14271 2.12958 2.12962 2.00414 2.12960 2.12959 2.00413 1.81311 1.90675 1.90673 1.93021 1.93022 1.97005 1.90674 1.81311 1.90674 1.93022 1.97005 1.93021 -1.68268 1.68276 -3.14148 -1.08130 1.08153 -1.68288 1.68258 1.08150 -3.14151 -1.08134 0.52992 -2.57703 -2.58452 0.59172 0.52992 -2.57697 -2.58460 0.59169 -0.53040 2.57651 2.58513 -0.59115 -0.52964 2.57730 2.58444 -0.59181 -1.57255 1.57206 0.55000 -2.58857 2.58809 -0.55049 -1.57255 1.57204 2.58808 -0.55050 0.55000 -2.58859 3.11252 -0.05291 -0.03200 3.08575 -3.11252 0.05290 0.03199 -3.08577 3.11252 -0.05291 -0.03199 3.08576 -3.11252 0.05291 0.03199 -3.08577 3.11953 0.01329 0.00103 -3.10522 3.11954 0.01328 0.00104 -3.10522 -3.11956 -0.01328 -0.00105 3.10524 -3.11952 -0.01329 -0.00101 3.10522 0.16598 3.09868 -2.93864 -0.00595 0.16596 3.09863 -2.93861 -0.00593 -0.16595 -3.09864 2.93863 0.00594 -0.16599 -3.09867 2.93861 0.00594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000044 0.007937 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193185e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 28 28 28 29 29 29 26 28 27 29 11 12 13 14 11 12 13 14 22 23 24 25 16 17 30 31 18 20 19 21 24 32 25 33 22 34 23 35 26 27 26 27 36 37 38 39 40 41 1.378 1.4948 1.378 1.4948 1.2908 1.2908 1.2908 1.2908 1.2871 1.2871 1.2871 1.2871 1.4849 1.4849 1.4849 1.4849 1.5284 1.5284 1.1047 1.1047 1.4113 1.4113 1.4113 1.4113 1.4088 1.0948 1.4088 1.0948 1.4088 1.0948 1.4088 1.0948 1.43 1.43 1.43 1.43 1.0987 1.1006 1.1006 1.1006 1.0987 1.1006 -DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 26 27 3 3 7 4 4 8 5 5 9 6 6 10 16 16 16 17 17 30 15 15 18 15 15 19 16 16 24 17 17 25 16 16 22 17 17 23 11 11 20 12 12 21 13 13 18 14 14 19 1 1 22 2 2 23 1 1 1 36 36 37 2 2 2 39 39 40 1 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 7 22 22 8 23 23 9 24 24 10 25 25 17 30 31 30 31 31 18 20 20 19 21 21 24 32 32 25 33 33 22 34 34 23 35 35 20 26 26 21 27 27 18 26 26 19 27 27 22 24 24 23 25 25 36 37 38 37 38 38 39 40 41 40 41 41 120.8692 120.8702 124.3556 117.076 118.5455 124.3557 117.0778 118.5464 124.3564 117.078 118.5458 124.356 117.0783 118.5468 112.6384 109.2558 109.2565 109.2566 109.256 107.0194 121.0092 121.0088 117.9817 121.0092 121.0088 117.9817 120.8028 121.1864 117.9969 120.803 121.1863 117.9967 120.8029 121.1862 117.9969 120.8029 121.1863 117.9969 116.1795 121.0059 122.782 116.18 121.0054 122.7822 116.1809 121.0046 122.782 116.1799 121.0057 122.7818 122.0218 122.0204 114.8212 122.0204 122.0215 114.8211 103.8749 109.2555 109.2555 110.5954 110.596 112.8653 109.2554 103.8748 109.2559 110.5957 112.8653 110.5954 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 28 28 26 26 26 29 29 27 27 27 3 3 7 7 4 4 8 8 5 5 9 9 6 6 10 10 17 17 30 30 31 31 16 16 30 30 31 31 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 16 16 32 32 17 17 33 33 16 16 34 34 17 17 35 35 11 11 20 20 12 12 21 21 13 13 18 18 14 14 19 1 1 1 1 1 2 2 2 2 2 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 26 26 28 28 28 27 27 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 22 24 36 37 38 23 25 39 40 41 20 26 20 26 21 27 21 27 18 26 18 26 19 27 19 27 18 20 18 20 18 20 19 21 19 21 19 21 24 32 24 32 22 34 22 34 25 33 25 33 23 35 23 35 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 1 24 1 24 2 25 2 25 1 22 1 22 2 23 2 -96.4204 96.4001 -179.9956 -61.955 61.9632 -96.4125 96.4101 61.9639 -179.9952 -61.9545 30.446 -147.5349 -147.8908 34.1283 30.4972 -147.484 -147.945 34.0737 -30.4988 147.4851 147.9484 -34.0677 -30.5196 147.4616 147.9682 -34.0506 -90.1151 90.0908 31.4988 -148.2954 148.2713 -31.5228 -90.1154 90.0901 148.2711 -31.5234 31.4985 -148.2961 178.3516 -3.0345 -1.8482 176.7657 -178.3514 3.0348 1.8484 -176.7654 178.3512 -3.0352 -1.8482 176.7654 -178.3514 3.0349 1.848 -176.7657 178.7043 0.7596 0.0472 -177.8974 178.7022 0.7603 0.0454 -177.8965 -178.7015 -0.76 -0.0446 177.8969 -178.7018 -0.7599 -0.0449 177.897 9.4512 177.4878 -168.3935 -0.3569 9.4539 177.4888 -168.3912 -0.3563 -9.4542 -177.491 168.3938 0.357 -9.4542 -177.4889 168.3908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.1812999999998 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2.128600 9.735071 5.712408 9.123728 4.457761 9.799600 3.906401 9.077357 2.326533 9.605709 4.431988 8.750987 3.216072 9.268066 6.848161 5.392044 7.243974 4.635372 7.777143 5.091668 7.485770 3.944003 8.178761 3.336787 8.445227 2.810900 8.672662 1.100580 9.702364 7.283110 7.503596 5.276145 7.944259 5.985557 7.423357 1.808099 0.000000 2.128598 9.734877 4.458471 9.797711 5.711939 9.125675 2.327410 9.603931 3.905626 9.078742 3.216689 9.266768 4.431618 8.752066 6.848294 5.392166 7.243991 5.091624 7.486426 4.635651 7.776449 3.337102 8.444503 3.943882 8.179267 2.810955 8.672502 1.100579 9.702021 7.503611 7.283455 5.985431 7.424620 5.276529 7.943095 1.808103 1.834086 0.000000 9.735014 2.128600 9.797184 4.458131 9.125265 5.712127 9.603393 2.326962 9.078448 3.905922 9.267023 3.216423 8.752092 4.431866 6.848341 7.244084 5.392209 7.486480 5.091741 7.776621 4.635601 8.444702 3.337012 8.179363 3.944012 8.672658 2.810978 9.702091 1.100579 7.283446 7.503681 7.424601 5.985590 7.943297 5.276424 10.779284 9.199435 9.380093 0.000000 11.164376 2.056569 10.686522 5.445711 10.688508 5.445470 10.732192 3.531195 10.733964 3.530849 10.331544 4.284127 10.332376 4.284045 7.754576 8.369473 6.230767 8.826282 5.638291 8.825804 5.638321 9.627709 4.276618 9.628150 4.276575 10.047868 3.337359 11.189231 1.098729 8.220790 8.220743 8.796324 6.400817 8.795464 6.400866 12.275386 10.779551 10.779219 1.808101 0.000000 9.735117 2.128606 9.123075 5.712112 9.799202 4.458112 9.076619 3.905936 9.605329 2.326942 8.751184 4.431798 9.268017 3.216412 6.848259 7.244066 5.392129 7.777173 4.635538 7.485926 5.091657 8.178905 3.943940 8.445261 3.336958 8.672741 2.810922 9.702338 1.100578 7.503658 7.283255 7.944237 5.276371 7.423569 5.985503 10.779512 9.380785 9.199344 1.834084 1.808097 0.000000 0.2220469 0.0895104 0.0733980 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= 291 291 291 291 291 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 19701 NPrTT= 103930 LenC2= 15336 LenP2D= 47027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.86D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 291 291 291 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1546.85898555175 -1547.16783788338 -0.308852331631 -1547.61089185004 -0.443053966654 -1546.08081434484 1.530077505196 -1547.57577189138 -1.494957546539 -1547.73927508116 -0.163503189785 -1547.74686398214 -0.007588900972 -1547.74736371408 -0.000499731945 -1547.74741839646 -0.000054682382 -1547.74742302216 -0.000004625696 -1547.74748533139 -0.000062309232 -1547.74748363582 0.000001695570 -1547.74748115359 0.000002482232 -1547.74748929920 -0.000008145607 -1547.74748938094 -0.000000081747 -1547.74748938265 -0.000000001703 -1547.74748938465 -0.000000002008 -1547.74748938487 -0.000000000213 -1547.74748938486 0.000000000009 -1547.74748938 19 1.543786196047e+03 -9.147223524407e+03 3.293790163699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 402653184 MDV= 402450547 LenX= 402450547 LenY= 402351510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34841405e-05 4.43970040e-05 3.90015805e-01 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 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 -0.006941549 0.000004299 0.005866665 0.006942796 -0.000001013 0.005866724 0.000587118 -0.071575251 0.069922401 -0.000567534 0.071576404 0.069919537 0.000614793 0.071562680 0.069938269 -0.000599749 -0.071566031 0.069932270 -0.031434563 -0.010277028 -0.093453628 0.031402412 0.010276490 -0.093462801 -0.031418953 0.010305091 -0.093455522 0.031397900 -0.010303293 -0.093465141 0.026497827 0.069720246 0.023930903 -0.026481308 -0.069721947 0.023943620 0.026453103 -0.069742642 0.023917201 -0.026450766 0.069738373 0.023932654 0.000004494 -0.000000273 0.021967815 -0.001807769 -0.000000356 0.005109783 0.001806564 -0.000001937 0.005112742 0.000521023 0.010624759 -0.000592423 -0.000520541 -0.010627392 -0.000592140 0.000517826 -0.010624153 -0.000591651 -0.000515820 0.010628201 -0.000593254 0.010128817 0.010516527 0.005972392 -0.010131392 -0.010512402 0.005975226 0.010128676 -0.010517644 0.005970220 -0.010124836 0.010521497 0.005974037 -0.001829008 -0.000001228 -0.001029025 0.001829326 -0.000002590 -0.001031211 -0.014412010 0.000004207 -0.010476046 0.014408869 -0.000004856 -0.010484834 -0.000002199 -0.001487416 -0.006771051 0.000000003 0.001487734 -0.006771294 -0.001649926 -0.001047450 0.000131927 0.001649868 0.001046818 0.000130820 -0.001649350 0.001048249 0.000131219 0.001649427 -0.001047722 0.000130574 0.000064318 0.000000961 -0.008986990 -0.000130464 0.000823418 -0.003257471 -0.000131854 -0.000819973 -0.003258867 0.000132063 0.000819138 -0.003258583 -0.000067993 -0.000000401 -0.008987064 0.000130361 -0.000822091 -0.003258004 0.093465141 0.029497281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1547.80945813364 -1547.81011745356 -0.000659319925 -1547.80998552788 0.000131925679 -1547.81012853024 -0.000143002355 -1547.81012988305 -0.000001352808 -1547.81024407259 -0.000114189545 -1547.81023099829 0.000013074297 -1547.81024615196 -0.000015153668 -1547.81024796327 -0.000001811306 -1547.81024830615 -0.000000342879 -1547.81024842629 -0.000000120140 -1547.81024843287 -0.000000006588 -1547.81024843319 -0.000000000318 -1547.81024843324 -0.000000000049 -1547.81024843327 -0.000000000032 -1547.81024843 15 1.541360651130e+03 -9.045407562748e+03 3.244914320299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318188 IEndB= 318188 NGot= 402653184 MDV= 402450547 LenX= 402450547 LenY= 402351510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831066 -18.831058 -18.831056 -18.831051 -18.829633 -18.829629 -18.829626 -18.829621 -18.824512 -18.824511 -14.241992 -14.241983 -14.241983 -14.241975 -10.044796 -10.044788 -10.016147 -10.016146 -10.016133 -10.016122 -9.985366 -9.985346 -9.979134 -9.979126 -9.979106 -9.979099 -9.965730 -9.962782 -9.962780 -1.141035 -1.141021 -1.140715 -1.140705 -1.006790 -1.006785 -0.985156 -0.985147 -0.983843 -0.983833 -0.867185 -0.860978 -0.799637 -0.799289 -0.797586 -0.762094 -0.703038 -0.702922 -0.699308 -0.682771 -0.677853 -0.656311 -0.643207 -0.587580 -0.573700 -0.570885 -0.564730 -0.529829 -0.528337 -0.522731 -0.517694 -0.504269 -0.502447 -0.501412 -0.498160 -0.497021 -0.495699 -0.486702 -0.484709 -0.473982 -0.473419 -0.463420 -0.462088 -0.460001 -0.457749 -0.437054 -0.435247 -0.422318 -0.421215 -0.411439 -0.402077 -0.399231 -0.397433 -0.381613 -0.380012 -0.376744 -0.337614 -0.337131 -0.309750 -0.307208 -0.298317 -0.298246 -0.297102 -0.297085 -0.289057 -0.288238 -0.283431 -0.283099 -0.282329 -0.276790 -0.264465 -0.262891 -0.262725 -0.260908 -0.260799 -0.260466 -0.168894 -0.166148 -0.163570 -0.162904 -0.104239 -0.092179 -0.089388 -0.083844 -0.017922 -0.011653 0.012656 0.031035 0.031187 0.035442 0.040978 0.052038 0.053698 0.071543 0.079956 0.083078 0.088614 0.090607 0.100428 0.115462 0.116614 0.122691 0.125224 0.133185 0.134416 0.139178 0.155240 0.158231 0.162419 0.163718 0.165877 0.167765 0.174754 0.174881 0.179113 0.179630 0.190095 0.192714 0.200487 0.206366 0.210015 0.214997 0.219018 0.239283 0.241790 0.247824 0.251878 0.259122 0.262978 0.271646 0.273270 0.279105 0.280431 0.287449 0.289740 0.292602 0.294572 0.298643 0.303764 0.312369 0.322696 0.330524 0.331302 0.334500 0.343091 0.344634 0.351796 0.356287 0.361007 0.364025 0.366834 0.375224 0.388056 0.391629 0.415335 0.423198 0.424068 0.439836 0.465441 0.469963 0.478457 0.487892 0.488469 0.494183 0.498475 0.508091 0.510138 0.514902 0.516059 0.523909 0.526511 0.539084 0.541643 0.552629 0.552691 0.563254 0.567923 0.568284 0.574776 0.592790 0.600590 0.607678 0.614521 0.618813 0.626882 0.627430 0.635716 0.643193 0.655634 0.660348 0.674305 0.677150 0.688149 0.692722 0.699344 0.736073 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13227 0.85949 0.93706 0.90296 1.04403 1.38506 1.01469 0.28829 0.45649 0.23550 1.13227 0.85949 0.93706 0.90297 1.04408 1.38506 1.01463 0.28837 0.45648 0.23542 1.13278 0.85880 0.99386 0.93151 1.10180 1.09419 1.08422 0.37681 0.30109 0.30939 1.13278 0.85880 0.99386 0.93151 1.10199 1.09418 1.08402 0.37688 0.30111 0.30929 1.13278 0.85880 0.99386 0.93151 1.10198 1.09440 1.08381 0.37685 0.30122 0.30920 1.13278 0.85880 0.99386 0.93151 1.10202 1.09444 1.08373 0.37688 0.30126 0.30914 1.13277 0.85880 0.99281 0.93359 1.01556 1.34969 0.91802 0.32445 0.43827 0.21463 1.13277 0.85880 0.99281 0.93360 1.01548 1.34959 0.91822 0.32440 0.43823 0.21471 1.13277 0.85880 0.99281 0.93360 1.01538 1.34957 0.91834 0.32432 0.43822 0.21479 1.13277 0.85880 0.99281 0.93360 1.01538 1.34951 0.91840 0.32434 0.43820 0.21480 1.15965 0.83050 0.89293 0.65175 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-0.11065 0.09810 1.17435 0.81386 0.76233 0.38857 0.89523 0.80473 0.88043 -0.03894 -0.11061 0.09822 1.17435 0.81386 0.76233 0.38857 0.89522 0.80472 0.88045 -0.03881 -0.11063 0.09807 1.17441 0.81386 0.76858 0.35410 0.78656 0.92844 0.81914 0.01424 0.14901 0.11591 1.17441 0.81386 0.76858 0.35411 0.78657 0.92843 0.81915 0.01431 0.14906 0.11583 1.17441 0.81425 0.75404 0.70244 0.98535 1.00224 0.62762 0.21140 0.17728 0.05568 1.17441 0.81425 0.75404 0.70242 0.98539 1.00224 0.62758 0.21142 0.17727 0.05566 0.50986 0.24356 0.50986 0.24356 0.50609 0.21012 0.50609 0.21012 0.50609 0.21011 0.50609 0.21012 0.51243 0.24224 0.50950 0.23637 0.50951 0.23639 0.50950 0.23639 0.51243 0.24224 0.50950 0.23639 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O O O N N N N 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 -0.255845 -0.255821 -0.184428 -0.184414 -0.184411 -0.184408 -0.178599 -0.178610 -0.178619 -0.178610 0.018850 0.018803 0.018806 0.018783 -0.742175 0.584868 0.584842 -0.535985 -0.535986 -0.535930 -0.535937 0.331741 0.331849 0.331840 0.331876 0.075749 0.075695 -0.504698 -0.504675 0.246584 0.246585 0.283793 0.283787 0.283805 0.283787 0.245326 0.254129 0.254107 0.254110 0.245330 0.254103 0.00000 -8.20915759e-04 2.20420447e-04 1.25145596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0021 0.0006 0.3181 0.3181 -196.1052 -211.6279 -152.9982 0.0028 0.0031 -0.0015 -9.1948 -24.7174 33.9122 0.0028 0.0031 -0.0015 -0.1157 0.0190 -2.4724 -0.0054 -0.0153 -64.6098 0.0282 0.0052 12.0850 0.0855 -12352.6941 -4765.3415 -1377.4433 1.5029 1.0671 2.2479 0.0124 0.8101 0.0218 -3558.7653 -2044.0807 -974.0663 -0.0103 0.3962 0.4114 0 -1547.8102484 7.433E-9 7.794E-5 -6.8361073,-18.3767973,25.2129046,0.0020879,0.0023279,-0.0011251 C01 [X(C15H12N4O10)] -0.0008209 0.0002204 0.1251456 @ 0.000247088 -0.000016911 -0.000037378 -0.000251985 0.000003747 -0.000040910 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-0.000000060 0.000087671 -0.000000191 -0.000006553 0.000011877 -0.000000201 0.000006589 0.000011869 -0.000007640 -0.000001264 -0.000015092 0.000006879 0.000000765 -0.000015697 -0.000008259 0.000003821 -0.000016240 0.000007219 -0.000001757 -0.000016266 -0.000002565 -0.000000253 -0.000010264 -0.000000999 -0.000002492 0.000008389 0.000001303 -0.000006264 0.000010877 -0.000000150 0.000002140 0.000010067 0.000002207 -0.000000303 -0.000009996 -0.000000074 -0.000001996 0.000009562 396.1812999999998 AuxInfo=1/0/N:28,29,15,18,20,19,21,16,17,24,22,25,23,26,27,13,11,14,12,5,9,3,7,6,10,4,8,1,2/E:(1,2)(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:41OOO1O1O1O1O1O1O1O1NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;;s15;s15;s16;s17;s16;s17;s11s20;s12s21;s13s18;s14s19;s1s22s24;s2s23s25;s1;s2;s15;s15;s18;s19;s20;s21;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000258475 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H12N4O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.1812999999998 0 1 AuxInfo=1/0/N:28,29,15,18,20,19,21,16,17,24,22,25,23,26,27,13,11,14,12,5,9,3,7,6,10,4,8,1,2/E:(1,2)(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:41OOO1O1O1O1O1O1O1O1NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;;s15;s15;s16;s17;s16;s17;s11s20;s12s21;s13s18;s14s19;s1s22s24;s2s23s25;s1;s2;s15;s15;s18;s19;s20;s21;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28287.inp" -scrdir="/scratch/" chk=000258475-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258475 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000078 0.008866 0.002250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.296541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2711.3223436049 314 744 314 105 105 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.1812999999998 AuxInfo=1/0/N:28,29,15,18,20,19,21,16,17,24,22,25,23,26,27,13,11,14,12,5,9,3,7,6,10,4,8,1,2/E:(1,2)(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:41OOO1O1O1O1O1O1O1O1NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;;s15;s15;s16;s17;s16;s17;s11s20;s12s21;s13s18;s14s19;s1s22s24;s2s23s25;s1;s2;s15;s15;s18;s19;s20;s21;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.809311 0.000000 4.083440 9.177925 0.000000 9.178687 4.083034 9.788131 0.000000 4.083019 9.179551 6.953941 6.889895 0.000000 9.179901 4.082903 6.889389 6.953588 9.789612 0.000000 2.813026 9.486183 2.279905 10.007770 6.520388 7.928560 0.000000 9.486935 2.812431 10.007602 2.279908 7.928946 6.520021 9.940616 0.000000 2.812325 9.487614 6.520241 7.928278 2.279913 10.009666 5.366240 8.369488 0.000000 9.487923 2.812229 7.927631 6.519994 10.009606 2.279910 8.368916 5.365936 9.942889 0.000000 2.934309 8.901790 1.290778 9.301360 6.075355 7.161654 1.287131 9.439879 5.371499 7.869522 0.000000 8.901747 2.934274 9.300790 1.290780 7.161251 6.075262 9.439309 1.287133 7.869191 5.371464 8.805350 0.000000 2.934252 8.902389 6.075542 7.160801 1.290778 9.302548 5.371806 7.869355 1.287132 9.441272 5.068343 7.201008 0.000000 8.902399 2.934307 7.159909 6.075356 9.302324 1.290778 7.868523 5.371570 9.441043 1.287134 7.201028 5.068357 8.806332 0.000000 5.798729 5.798727 5.126996 5.127332 5.127383 5.127472 6.098120 6.098394 6.098413 6.098514 5.012379 5.012387 5.012408 5.012394 0.000000 4.270955 6.572168 4.155871 5.898892 4.156122 5.899492 4.784486 6.646874 4.784660 6.647335 3.773654 5.705821 3.773671 5.706104 1.528430 0.000000 6.572161 4.270952 5.898355 4.156087 5.899291 4.156172 6.646395 4.784661 6.647146 4.784736 5.705822 3.773660 5.706104 3.773663 1.528430 2.543736 0.000000 3.745040 7.132547 4.949213 5.792303 2.770094 7.098039 5.068329 6.644122 3.564700 7.558677 4.277476 5.751833 2.456802 6.734189 2.559339 1.411256 3.398091 0.000000 7.132547 3.745049 5.791594 4.949259 7.097846 2.770179 6.643487 5.068347 7.558476 3.564776 5.751842 4.277478 6.734186 2.456790 2.559338 3.398094 1.411255 4.467999 0.000000 3.745051 7.132182 2.769780 7.097188 4.949283 5.792939 3.564464 7.557744 5.068317 6.644313 2.456779 6.733535 4.277480 5.751883 2.559334 1.411256 3.397873 2.419133 3.756148 0.000000 7.132155 3.745039 7.096676 2.770065 5.792640 4.949271 7.557262 3.564683 6.644062 5.068359 6.733531 2.456787 5.751872 4.277482 2.559334 3.397867 1.411255 3.756136 2.419132 4.467505 0.000000 2.456275 8.092573 2.369812 8.008022 4.729915 6.883878 2.385034 8.327236 4.314884 7.511695 1.484933 7.619771 3.797087 6.771679 3.857011 2.452086 4.629341 2.795361 4.975272 1.408830 5.529818 0.000000 8.092540 2.456260 8.007400 2.369840 6.883527 4.729855 8.326631 2.385052 7.511395 4.314882 7.619770 1.484937 6.771660 3.797098 3.857009 4.629334 2.452084 4.975260 2.795358 5.529820 1.408829 6.522596 0.000000 2.456255 8.092897 4.730009 6.882963 2.369839 8.009106 4.315085 7.511241 2.385041 8.328346 3.797093 6.771422 1.484936 7.620543 3.857015 2.452087 4.629503 1.408833 5.530348 2.795359 4.975123 2.409636 6.061475 0.000000 8.092885 2.456274 6.882169 4.729909 8.008851 2.369845 7.510487 4.314938 8.328090 2.385056 6.771430 3.797096 7.620531 1.484937 3.857017 4.629504 2.452089 5.530346 1.408833 4.975133 2.795362 6.061484 2.409638 6.523152 0.000000 1.377985 8.583427 3.618150 7.968550 3.617973 7.969672 2.921076 8.352656 2.920775 8.353558 2.537217 7.689197 2.537198 7.689800 4.434067 2.905820 5.201605 2.492220 5.804966 2.492219 5.804582 1.429964 6.811409 1.429960 6.811736 0.000000 8.583407 1.377986 7.967808 3.617981 7.969349 3.617906 8.351930 2.920835 8.353260 2.920742 7.689209 2.537212 7.689784 2.537218 4.434068 5.201606 2.905822 5.804962 2.492221 5.804593 2.492221 6.811419 1.429964 6.811736 1.429965 7.317150 0.000000 1.494842 10.065588 4.898424 9.673172 4.897804 9.674910 3.008484 9.673394 3.007552 9.674823 3.647324 9.275096 3.646921 9.276140 6.818632 5.311952 7.342372 4.757055 7.782967 4.757184 7.782369 3.448560 8.550591 3.448381 8.551133 2.499429 8.952969 0.000000 10.065655 1.494843 9.672518 4.898032 9.674515 4.897942 9.672710 3.007896 9.674492 3.007748 9.275268 3.647147 9.276131 3.647147 6.818677 7.342437 5.311993 7.782995 4.757155 7.782491 4.757154 8.550722 3.448497 8.551183 3.448493 8.953060 2.499444 10.100830 0.000000 6.237806 6.237800 5.974226 4.831331 4.831266 5.974352 6.914936 6.187696 6.187582 6.915126 5.830415 4.999110 4.999012 5.830338 1.104715 2.161057 2.161067 2.694967 3.399995 3.400067 2.695079 4.576313 4.081977 4.081900 4.576269 4.916588 4.916604 7.330253 7.330381 0.000000 6.237809 6.237807 4.830981 5.974441 5.974323 4.831348 6.187425 6.915104 6.915059 6.187662 4.999094 5.830428 5.830351 4.998990 1.104715 2.161065 2.161059 3.399995 2.694968 2.695074 3.400071 4.081974 4.576315 4.576264 4.081904 4.916599 4.916592 7.330371 7.330322 1.776288 0.000000 4.599918 7.088634 6.015297 5.131608 2.430032 7.524627 6.142526 6.259689 3.790117 7.909232 5.371151 5.304010 2.603769 7.085609 2.791299 2.188706 3.511975 1.094823 4.782506 3.425288 3.512368 3.888978 4.754597 2.152103 5.753304 3.460712 5.803086 5.553936 7.797699 2.521418 3.753968 0.000000 7.088653 4.599930 5.130867 6.015334 7.524500 2.430202 6.259063 6.142534 7.909079 3.790212 5.304028 5.371153 7.085615 2.603746 2.791297 3.511983 2.188705 4.782513 1.094822 3.512388 3.425286 4.754619 3.888974 5.753314 2.152101 5.803101 3.460713 7.797721 5.554070 3.753965 2.521414 5.268333 0.000000 4.599934 7.087976 2.429481 7.523836 6.015363 5.131943 3.789733 7.908157 6.142501 6.259389 2.603736 7.084840 5.371156 5.303644 2.791290 2.188705 3.511595 3.425287 3.512055 1.094823 4.781924 2.152101 5.752604 3.888976 4.754108 3.460712 5.802423 5.554136 7.796796 3.754094 2.521605 4.354434 2.965022 0.000000 7.087938 4.599917 7.523441 2.429994 5.131622 6.015344 7.907787 3.790072 6.259146 6.142543 7.084828 2.603747 5.303631 5.371158 2.791289 3.511584 2.188704 3.512036 3.425286 4.781918 1.094823 5.752595 2.152100 4.754091 3.888980 5.802404 3.460714 7.796642 5.554071 2.521611 3.754098 2.964995 4.354432 5.267769 0.000000 2.056567 11.164309 5.446223 10.687220 5.445444 10.688898 3.531924 10.732903 3.530789 10.734282 4.284261 10.331389 4.283873 10.332374 7.754553 6.230745 8.369423 5.638225 8.826257 5.638349 8.825703 4.276665 9.627592 4.276499 9.628098 3.337349 10.047781 1.098728 11.189223 8.220703 8.220796 6.400724 8.796344 6.400923 8.795338 0.000000 2.128600 9.735071 5.712408 9.123727 4.457762 9.799600 3.906401 9.077357 2.326534 9.605709 4.431989 8.750988 3.216072 9.268065 6.848162 5.392043 7.243974 4.635371 7.777143 5.091668 7.485770 3.944003 8.178760 3.336787 8.445227 2.810901 8.672661 1.100580 9.702363 7.283110 7.503596 5.276146 7.944260 5.985557 7.423357 1.808099 0.000000 2.128598 9.734876 4.458471 9.797710 5.711938 9.125674 2.327410 9.603931 3.905626 9.078742 3.216689 9.266768 4.431617 8.752066 6.848294 5.392165 7.243991 5.091624 7.486426 4.635651 7.776449 3.337102 8.444503 3.943881 8.179267 2.810955 8.672501 1.100579 9.702020 7.503611 7.283454 5.985431 7.424620 5.276529 7.943095 1.808103 1.834085 0.000000 9.735014 2.128599 9.797184 4.458132 9.125265 5.712127 9.603393 2.326962 9.078448 3.905922 9.267023 3.216423 8.752092 4.431866 6.848341 7.244084 5.392208 7.486480 5.091741 7.776621 4.635601 8.444702 3.337012 8.179363 3.944011 8.672658 2.810978 9.702091 1.100578 7.283446 7.503680 7.424601 5.985590 7.943297 5.276425 10.779284 9.199435 9.380093 0.000000 11.164376 2.056568 10.686522 5.445711 10.688508 5.445469 10.732192 3.531195 10.733964 3.530849 10.331543 4.284127 10.332376 4.284045 7.754576 8.369473 6.230766 8.826282 5.638290 8.825804 5.638320 9.627709 4.276618 9.628150 4.276575 10.047868 3.337359 11.189230 1.098729 8.220789 8.220742 8.796324 6.400817 8.795463 6.400866 12.275386 10.779551 10.779219 1.808101 0.000000 9.735118 2.128605 9.123075 5.712113 9.799203 4.458111 9.076619 3.905936 9.605329 2.326942 8.751184 4.431798 9.268018 3.216412 6.848259 7.244067 5.392130 7.777173 4.635539 7.485927 5.091657 8.178905 3.943940 8.445261 3.336958 8.672741 2.810922 9.702338 1.100578 7.503659 7.283255 7.944237 5.276371 7.423569 5.985504 10.779512 9.380785 9.199344 1.834084 1.808096 0.000000 C15H12N4O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.1812999999998 AuxInfo=1/0/N:28,29,15,18,20,19,21,16,17,24,22,25,23,26,27,13,11,14,12,5,9,3,7,6,10,4,8,1,2/E:(1,2)(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)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1/rA:41OOO1O1O1O1O1O1O1O1NNNNCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;;s15;s15;s16;s17;s16;s17;s11s20;s12s21;s13s18;s14s19;s1s22s24;s2s23s25;s1;s2;s15;s15;s18;s19;s20;s21;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2220469 0.0895104 0.0733980 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= 19701 NPrTT= 103930 LenC2= 15336 LenP2D= 47027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.86D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 291 291 291 291 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1546.83186034058 -1547.14149276700 -0.309632426426 -1547.61723760752 -0.475744840514 -1544.59455001317 3.022687594346 -1547.42496502997 -2.830415016798 -1547.79532709314 -0.370362063168 -1547.80778907171 -0.012461978569 -1547.80988299373 -0.002093922024 -1547.81011134196 -0.000228348233 -1547.81013506227 -0.000023720310 -1547.81015189632 -0.000016834049 -1547.81024416719 -0.000092270865 -1547.81024678019 -0.000002613001 -1547.81023706283 0.000009717355 -1547.81024749716 -0.000010434326 -1547.81024841866 -0.000000921502 -1547.81024842717 -0.000000008511 -1547.81024843188 -0.000000004711 -1547.81024843268 -0.000000000797 -1547.81024843268 0.000000000000 -1547.81024843271 -0.000000000035 -1547.81024843 21 1.541360652189e+03 -9.045407559824e+03 3.244914315598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318700 IEndB= 318700 NGot= 402653184 MDV= 402450035 LenX= 402450035 LenY= 402350998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 8.95D+02 1.02D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.43D+03 6.25D+00. 123 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 3.78D+00 1.91D-01. 123 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 5.82D-03 6.44D-03. 113 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.55D-06 9.55D-05. 34 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.32D-10 1.33D-06. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 3.70D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 642 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.070 0.038 278.901 0.009 0.003 197.714 449.054 0.108 635.867 -0.029 0.018 576.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7594.600S 2018-02-22T04:11:55.000+01:00 -18.83107 -18.83106 -18.83106 -18.83105 -18.82963 -18.82963 -18.82963 -18.82962 -18.82451 -18.82451 -14.24199 -14.24198 -14.24198 -14.24197 -10.04480 -10.04479 -10.01615 -10.01615 -10.01613 -10.01612 -9.98537 -9.98535 -9.97913 -9.97913 -9.97911 -9.97910 -9.96573 -9.96278 -9.96278 -1.14104 -1.14102 -1.14071 -1.14070 -1.00679 -1.00678 -0.98516 -0.98515 -0.98384 -0.98383 -0.86718 -0.86098 -0.79964 -0.79929 -0.79759 -0.76209 -0.70304 -0.70292 -0.69931 -0.68277 -0.67785 -0.65631 -0.64321 -0.58758 -0.57370 -0.57089 -0.56473 -0.52983 -0.52834 -0.52273 -0.51769 -0.50427 -0.50245 -0.50141 -0.49816 -0.49702 -0.49570 -0.48670 -0.48471 -0.47398 -0.47342 -0.46342 -0.46209 -0.46000 -0.45775 -0.43705 -0.43525 -0.42232 -0.42122 -0.41144 -0.40208 -0.39923 -0.39743 -0.38161 -0.38001 -0.37674 -0.33761 -0.33713 -0.30975 -0.30721 -0.29832 -0.29825 -0.29710 -0.29708 -0.28906 -0.28824 -0.28343 -0.28310 -0.28233 -0.27679 -0.26446 -0.26289 -0.26273 -0.26091 -0.26080 -0.26047 -0.16889 -0.16615 -0.16357 -0.16290 -0.10424 -0.09218 -0.08939 -0.08384 -0.01792 -0.01165 0.01266 0.03104 0.03119 0.03544 0.04098 0.05204 0.05370 0.07154 0.07996 0.08308 0.08861 0.09061 0.10043 0.11546 0.11661 0.12269 0.12522 0.13319 0.13442 0.13918 0.15524 0.15823 0.16242 0.16372 0.16588 0.16776 0.17475 0.17488 0.17911 0.17963 0.19009 0.19271 0.20049 0.20637 0.21001 0.21500 0.21902 0.23928 0.24179 0.24782 0.25188 0.25912 0.26298 0.27165 0.27327 0.27911 0.28043 0.28745 0.28974 0.29260 0.29457 0.29864 0.30376 0.31237 0.32270 0.33052 0.33130 0.33450 0.34309 0.34463 0.35180 0.35629 0.36101 0.36403 0.36683 0.37522 0.38806 0.39163 0.41533 0.42320 0.42407 0.43984 0.46544 0.46996 0.47846 0.48789 0.48847 0.49418 0.49848 0.50809 0.51014 0.51490 0.51606 0.52391 0.52651 0.53908 0.54164 0.55263 0.55269 0.56325 0.56792 0.56828 0.57478 0.59279 0.60059 0.60768 0.61452 0.61881 0.62688 0.62743 0.63572 0.64319 0.65563 0.66035 0.67431 0.67715 0.68815 0.69272 0.69934 0.73607 0.76323 0.76879 0.76895 0.77083 0.79646 0.80045 0.80416 0.80618 0.81515 0.84007 0.84350 0.84894 0.84902 0.85138 0.85987 0.86976 0.89203 0.89473 0.90329 0.90609 0.93631 0.93862 0.94491 0.96917 0.97243 0.99478 0.99608 1.00917 1.00995 1.07264 1.07666 1.07866 1.08037 1.09454 1.09954 1.12165 1.12309 1.15028 1.15848 1.19311 1.20266 1.22735 1.23550 1.27083 1.27131 1.31747 1.34012 1.35100 1.36475 1.42014 1.51828 1.53396 1.53584 1.54149 1.64803 1.64883 1.69329 1.69503 1.72692 1.73086 22.17495 22.27893 22.48463 22.50199 22.50800 22.53257 22.53352 22.53382 22.60047 22.61117 22.61523 22.62902 22.65118 22.70582 22.75183 31.28400 31.28600 31.32089 31.32245 41.42038 41.42307 41.42350 41.42551 41.49501 41.49575 41.51520 41.51535 41.52729 41.52959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O O O N N N N 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 -0.255845 -0.255820 -0.184426 -0.184414 -0.184411 -0.184408 -0.178599 -0.178609 -0.178619 -0.178610 0.018850 0.018802 0.018806 0.018783 -0.742174 0.584867 0.584841 -0.535984 -0.535986 -0.535930 -0.535937 0.331740 0.331849 0.331840 0.331876 0.075749 0.075695 -0.504698 -0.504675 0.246584 0.246586 0.283792 0.283787 0.283805 0.283787 0.245326 0.254129 0.254107 0.254110 0.245330 0.254103 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 27 28 29 O O O O O O O O O O N N N N C C C C C C C C C C C C C C C -0.255845 -0.255820 -0.184426 -0.184414 -0.184411 -0.184408 -0.178599 -0.178609 -0.178619 -0.178610 0.018850 0.018802 0.018806 0.018783 -0.249004 0.584867 0.584841 -0.252191 -0.252198 -0.252125 -0.252150 0.331740 0.331849 0.331840 0.331876 0.075749 0.075695 0.248864 0.248868 0.00000 -8.22264638e-04 -2.17837602e-04 -1.25149342e-01 2.62070120e+02 3.77796892e-02 2.78901376e+02 8.90304176e-03 2.62846227e-03 1.97714024e+02 -9.5261 -0.0009 -0.0006 -0.0004 3.6947 4.2034 4.8687 13.8478 23.2222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.4279 13.1746 23.2222 42.5475 43.5911 49.3719 54.1467 65.7375 66.6643 95.2209 96.3143 108.9816 114.4910 148.3850 158.2587 159.8529 171.6209 175.0689 208.8841 209.9563 217.9544 227.5313 229.9366 258.9459 298.6332 309.8973 310.1860 340.6456 341.5518 352.0773 353.3227 402.8209 404.7880 440.8047 445.1196 451.5715 475.1134 494.8634 508.8057 568.8528 627.1389 638.1057 640.8625 651.1325 661.0680 677.7229 678.7967 717.2721 718.5725 724.3608 733.9814 735.4310 749.0620 777.5098 778.9088 859.4119 864.2389 904.9154 909.3115 927.5146 936.5650 937.2787 942.6183 953.3002 953.8427 956.8404 1097.9472 1097.9816 1098.4436 1100.0860 1147.1898 1147.2935 1160.0446 1198.5885 1198.9708 1199.3234 1200.1306 1214.2310 1216.1687 1230.3057 1237.6110 1241.3054 1243.6301 1307.9481 1353.4906 1360.9421 1370.1072 1370.4428 1370.9102 1372.4224 1417.0751 1417.7414 1420.0321 1420.7029 1463.2363 1463.6770 1467.9724 1467.9792 1469.9558 1470.9311 1479.5846 1554.4601 1557.3708 1611.3568 1617.2404 3012.7886 3020.1331 3020.2688 3071.8706 3140.9248 3140.9333 3155.2810 3155.3160 3157.2306 3159.9161 3160.2010 3162.4993 11.1446 10.0021 6.9055 15.0268 14.9916 7.2698 10.4932 7.5264 7.3214 1.1175 1.0818 9.1550 7.8379 10.1864 4.4812 4.4885 8.9605 13.1054 3.2085 3.0842 4.3797 4.7502 5.4601 10.4663 4.3059 10.9424 12.3180 8.6359 8.6745 6.0742 8.5533 6.8610 3.5780 6.4058 5.9137 6.7791 7.8154 7.9050 5.6724 3.6345 10.3844 5.5461 6.2799 6.6418 4.5844 11.3108 9.7876 8.4792 8.8171 6.1664 9.7874 12.8900 5.3735 5.5714 5.4662 8.0314 11.9884 4.4387 1.6548 8.1767 4.0709 1.4175 1.4982 3.0625 1.7640 5.8379 1.2038 1.2040 2.5998 2.5468 1.3218 1.3254 1.2483 2.2705 3.1216 3.2612 3.0717 3.8584 3.1226 7.5016 6.3046 3.5134 4.8802 1.4629 4.6571 5.7000 5.3232 9.1256 5.2025 5.1012 4.9107 4.1064 1.4949 1.4715 1.1902 1.1518 1.0569 1.0569 1.4938 2.3740 1.5912 8.3039 6.9894 7.1434 7.0835 1.0603 1.0270 1.0270 1.1034 1.1069 1.1069 1.1053 1.1053 1.0917 1.0931 1.0916 1.0930 0.0006 0.0010 0.0022 0.0160 0.0168 0.0104 0.0181 0.0192 0.0192 0.0060 0.0059 0.0641 0.0605 0.1321 0.0661 0.0676 0.1555 0.2367 0.0825 0.0801 0.1226 0.1449 0.1701 0.4135 0.2262 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