Gaussian 09 GINC-KIMIK2030 CBGUSER 000293724 EM64L-G09RevD.01 23-Apr-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 322.1689999999998 0 1 AuxInfo=1/0/N:18,19,21,22,17,16,23,15,13,12,24,14,20,9,11,10,8,7,4,3,2,6,5,1/E:(1,2)(3,4)/CRV:5.3,7.3,11.3,13.3,15.2,16.2,22.1,23.1/rA:43OOOOO1O1NNNN2N2CCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;;s18;s5s7s9;s8s18;s8s19;s11s17;s6s9s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s18;s19;s19;s17;s21;s21;s22;s22;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17444.inp" -scrdir="/scratch/" chk=000293724.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 000293724 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 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 18 18 19 19 19 21 21 22 22 23 14 15 12 31 13 32 16 43 20 24 14 17 20 10 21 22 20 24 42 11 23 13 14 25 15 26 27 16 28 29 30 23 37 19 21 33 34 22 35 36 38 39 40 41 24 1.4337 1.4558 1.4141 0.9857 1.4311 0.9825 1.4287 0.9816 1.2157 1.208 1.4877 1.4068 1.4395 1.3421 1.5043 1.5049 1.4084 1.4443 1.0321 1.2739 1.4347 1.553 1.5556 1.1145 1.5443 1.1128 1.1244 1.539 1.1127 1.1039 1.1085 1.3636 1.107 1.54 1.5386 1.1044 1.1035 1.5368 1.1058 1.1025 1.1115 1.1093 1.1117 1.1099 1.4777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 14 12 13 16 14 14 17 10 10 21 20 20 24 8 10 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 7 7 12 1 1 1 13 13 16 4 4 4 15 15 29 7 7 23 19 19 19 21 21 33 18 18 18 22 22 35 5 5 7 8 8 8 18 18 38 8 8 8 19 19 40 11 11 17 6 6 9 1 2 3 4 7 7 7 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 15 31 32 43 17 20 20 21 22 22 24 42 42 11 23 13 14 25 14 25 25 12 15 26 15 26 26 7 12 27 12 27 27 13 16 28 16 28 28 15 29 30 29 30 30 23 37 37 21 33 34 33 34 34 22 35 36 35 36 36 7 9 9 18 38 39 38 39 39 19 40 41 40 41 41 17 24 24 9 23 23 111.6517 111.7532 110.7283 110.5941 121.2984 117.0778 121.0949 124.0562 113.6249 109.9018 125.8434 116.5614 117.5862 118.3571 115.7703 111.7524 110.8047 103.1116 104.9268 112.8685 113.5803 109.3446 104.8099 110.4157 105.8812 112.6973 113.288 108.4515 107.1303 105.0278 112.436 109.2627 114.1062 107.3707 104.4618 106.5886 113.3668 111.3507 113.0578 110.1802 110.7537 103.7189 111.5967 111.4944 108.8239 121.5555 116.9412 121.4942 106.8492 110.6929 111.0848 110.6716 111.1672 106.4322 106.203 110.6051 111.5588 110.6617 111.414 106.4672 121.2272 122.8525 115.8985 106.6691 111.533 107.5656 111.8156 112.2031 107.032 105.9804 106.7477 112.2062 111.8212 112.5946 107.3971 117.4165 120.1944 122.0874 116.7711 129.7722 113.4531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 15 15 15 14 14 14 31 31 31 32 32 32 43 43 43 17 17 17 20 20 20 14 14 20 20 14 14 17 17 21 22 10 10 10 22 22 22 10 10 10 21 21 21 24 24 42 42 20 20 42 42 8 10 10 2 2 2 14 14 14 25 25 25 2 2 2 13 13 13 25 25 25 3 3 3 12 12 12 26 26 26 1 1 1 13 13 13 28 28 28 7 7 37 37 21 21 21 33 33 33 34 34 34 19 19 19 33 33 33 34 34 34 18 18 18 35 35 35 36 36 36 11 11 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 14 14 14 14 14 14 17 17 17 17 20 20 20 20 10 10 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 24 24 24 24 11 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 7 12 27 13 16 28 13 14 25 12 15 26 15 29 30 1 12 27 1 12 27 23 37 23 37 5 9 5 9 11 11 18 38 39 18 38 39 19 40 41 19 40 41 5 7 5 7 6 23 6 23 23 17 24 3 15 26 3 15 26 3 15 26 1 7 27 1 7 27 1 7 27 1 16 28 1 16 28 1 16 28 4 29 30 4 29 30 4 29 30 11 24 11 24 22 35 36 22 35 36 22 35 36 8 38 39 8 38 39 8 38 39 8 40 41 8 40 41 8 40 41 6 9 6 9 103.8811 -17.7098 -139.3963 11.1365 131.79 -108.2847 -58.1634 58.4702 -179.6667 84.0622 -162.8087 -40.4812 -72.9099 51.0511 167.6467 -64.8333 53.4417 -178.7966 106.9117 -134.8133 -7.0516 174.1455 -6.9327 2.7314 -178.3468 7.5922 -174.0588 179.3551 -2.2959 18.7754 156.8595 135.6248 13.2689 -103.8082 -3.7639 -126.1197 116.8032 -128.3261 112.3362 -5.0569 15.615 -103.7227 138.8842 -179.9288 1.7518 -1.0483 -179.3677 177.9788 -1.404 -0.8914 179.7258 171.908 -130.4122 55.7642 -137.4749 110.0961 -14.2744 102.3836 -10.0454 -134.4158 -21.7937 -134.2227 101.4068 -103.9941 136.9553 11.8015 16.7751 -102.2755 132.5707 140.4988 21.4481 -103.7057 -115.4393 129.7135 0.8859 0.1203 -114.7268 116.4455 124.1217 9.2745 -119.5531 -156.5906 79.9378 -41.99 -40.0202 -163.4918 74.5803 87.9279 -35.5438 -157.4716 -176.1046 -2.406 5.0227 178.7212 19.0493 -101.0706 140.6243 -101.5264 138.3537 20.0486 140.4573 20.3374 -97.9677 -9.6085 112.5694 -127.1557 110.9809 -126.8412 -6.5663 -130.9642 -8.7863 111.4885 -21.1684 94.7786 -144.1925 98.9147 -145.1383 -24.1094 -142.836 -26.889 94.1399 -4.1004 175.1826 -177.6279 1.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13567 LenP2D= 42034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.49D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00134 0.00299 0.00331 0.00507 0.00565 0.00677 0.01049 0.01186 0.01209 0.01244 0.01299 0.01315 0.01397 0.01408 0.01654 0.01863 0.02093 0.02400 0.02533 0.02865 0.03252 0.03555 0.03941 0.04062 0.04194 0.04564 0.04709 0.04831 0.04915 0.04987 0.05118 0.05394 0.05453 0.05701 0.05788 0.05968 0.06033 0.06112 0.06209 0.06567 0.06720 0.06822 0.06939 0.07056 0.07862 0.08066 0.08286 0.08377 0.08695 0.09737 0.10606 0.11035 0.11581 0.13307 0.13735 0.15841 0.15963 0.16001 0.16011 0.16323 0.16499 0.17168 0.19106 0.20639 0.21055 0.21821 0.22136 0.22803 0.23909 0.24335 0.24747 0.24859 0.25141 0.25230 0.25394 0.26673 0.27075 0.27121 0.27585 0.27876 0.28474 0.29817 0.30521 0.31072 0.31523 0.31895 0.32168 0.32312 0.32350 0.32390 0.32557 0.32599 0.32720 0.32785 0.32998 0.33051 0.33249 0.33259 0.33379 0.33449 0.34067 0.35307 0.36242 0.37795 0.38239 0.38506 0.39049 0.40947 0.41893 0.42204 0.42541 0.42693 0.43865 0.44408 0.50288 0.50813 0.51005 0.51101 0.58504 0.74345 0.91361 0.99206 RFO step: Lambda=-5.71611646D-07. 1 2 3 0.00159683 0.00000142 0.00000000 0.00000353 0.00000338 0.00000338 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 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.79163 2.81579 2.76956 1.87602 2.78032 1.87002 2.77368 1.87232 2.38530 2.38097 2.79089 2.64352 2.69157 2.53864 2.81008 2.79710 2.64143 2.70667 1.93789 2.50884 2.67865 2.95863 2.93195 2.08070 2.92776 2.09004 2.08138 2.90410 2.09659 2.09385 2.08349 2.61697 2.07044 2.94115 2.92757 2.08879 2.08376 2.92341 2.08826 2.08345 2.09365 2.08741 2.09452 2.08224 2.80709 1.89756 1.90437 1.91684 1.90930 2.13906 2.02460 2.11761 2.20570 2.08571 1.98809 2.26192 2.00924 2.01154 1.96612 1.98640 1.93847 1.92276 1.82799 1.83861 1.96422 1.97403 1.97957 1.86169 1.92646 1.83366 1.90484 1.95639 1.96902 1.81394 1.85300 2.02831 1.83739 1.95755 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2.77369 1.87238 2.38520 2.38089 2.79067 2.64346 2.69171 2.53884 2.81049 2.79722 2.64148 2.70679 1.93791 2.50853 2.67875 2.95861 2.93201 2.08068 2.92784 2.09005 2.08135 2.90425 2.09663 2.09387 2.08342 2.61691 2.07041 2.94102 2.92740 2.08888 2.08375 2.92340 2.08829 2.08347 2.09371 2.08729 2.09450 2.08222 2.80699 1.89721 1.90416 1.91695 1.90909 2.13905 2.02462 2.11758 2.20560 2.08578 1.98796 2.26208 2.00909 2.01154 1.96572 1.98588 1.93855 1.92262 1.82792 1.83870 1.96416 1.97414 1.97972 1.86179 1.92645 1.83350 1.90477 1.95638 1.96894 1.81376 1.85299 2.02852 1.83768 1.95728 1.86087 1.87015 1.91334 2.00128 1.88638 1.92956 1.93559 1.95312 1.83447 1.91807 1.92712 1.89359 2.16253 2.04148 2.07902 1.82135 1.92124 1.96392 1.92059 1.95396 1.88280 1.80758 1.92287 1.96675 1.91906 1.95887 1.88813 2.15629 2.14644 1.98046 1.79262 1.90776 1.92640 1.97786 1.99175 1.86647 1.78764 1.92884 1.91754 1.94385 1.99278 1.89161 2.02490 2.18133 2.07389 2.07684 2.23884 1.96719 1.63811 -0.57389 -2.64101 0.41005 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0.01826 3.13215 -3.03580 0.07809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000036 0.009091 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.658276e-07 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 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 18 18 19 19 19 21 21 22 22 23 14 15 12 31 13 32 16 43 20 24 14 17 20 10 21 22 20 24 42 11 23 13 14 25 15 26 27 16 28 29 30 23 37 19 21 33 34 22 35 36 38 39 40 41 24 1.4773 1.4901 1.4656 0.9927 1.4713 0.9896 1.4678 0.9908 1.2622 1.26 1.4769 1.3989 1.4243 1.3434 1.487 1.4802 1.3978 1.4323 1.0255 1.3276 1.4175 1.5656 1.5515 1.1011 1.5493 1.106 1.1014 1.5368 1.1095 1.108 1.1025 1.3848 1.0956 1.5564 1.5492 1.1053 1.1027 1.547 1.1051 1.1025 1.1079 1.1046 1.1084 1.1019 1.4854 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 14 12 13 16 14 14 17 10 10 21 20 20 24 8 10 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 7 7 12 1 1 1 13 13 16 4 4 4 15 15 29 7 7 23 19 19 19 21 21 33 18 18 18 22 22 35 5 5 7 8 8 8 18 18 38 8 8 8 19 19 40 11 11 17 6 6 9 1 2 3 4 7 7 7 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 15 31 32 43 17 20 20 21 22 22 24 42 42 11 23 13 14 25 14 25 25 12 15 26 15 26 26 7 12 27 12 27 27 13 16 28 16 28 28 15 29 30 29 30 30 23 37 37 21 33 34 33 34 34 22 35 36 35 36 36 7 9 9 18 38 39 38 39 39 19 40 41 40 41 41 17 24 24 9 23 23 108.7223 109.1126 109.8267 109.3947 122.5592 116.0009 121.3299 126.377 119.5026 113.9094 129.5987 115.1211 115.2526 112.6505 113.8123 111.0663 110.1662 104.7364 105.3448 112.5413 113.1034 113.4211 106.6672 110.3782 105.0607 109.1392 112.0926 112.8163 103.9309 106.1691 116.2136 105.2749 112.1594 106.6159 107.1591 109.6207 114.6601 108.0855 110.5588 110.882 111.9167 105.0997 109.8994 110.4323 108.4918 123.9015 116.9673 119.1214 104.3531 110.0999 112.5053 110.0542 111.9391 107.8797 103.5614 110.1753 112.6863 109.9503 112.2325 108.1896 123.5465 122.9747 113.4787 102.7132 109.3221 110.3769 113.325 114.1027 106.9356 102.4174 110.5191 109.886 111.386 114.1522 108.3793 116.0123 124.9969 118.818 118.9874 128.2743 112.721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 15 15 15 14 14 14 31 31 31 32 32 32 43 43 43 17 17 17 20 20 20 14 14 20 20 14 14 17 17 21 22 10 10 10 22 22 22 10 10 10 21 21 21 24 24 42 42 20 20 42 42 8 10 10 2 2 2 14 14 14 25 25 25 2 2 2 13 13 13 25 25 25 3 3 3 12 12 12 26 26 26 1 1 1 13 13 13 28 28 28 7 7 37 37 21 21 21 33 33 33 34 34 34 19 19 19 33 33 33 34 34 34 18 18 18 35 35 35 36 36 36 11 11 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 14 14 14 14 14 14 17 17 17 17 20 20 20 20 10 10 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 24 24 24 24 11 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 7 12 27 13 16 28 13 14 25 12 15 26 15 29 30 1 12 27 1 12 27 23 37 23 37 5 9 5 9 11 11 18 38 39 18 38 39 19 40 41 19 40 41 5 7 5 7 6 23 6 23 23 17 24 3 15 26 3 15 26 3 15 26 1 7 27 1 7 27 1 7 27 1 16 28 1 16 28 1 16 28 4 29 30 4 29 30 4 29 30 11 24 11 24 22 35 36 22 35 36 22 35 36 8 38 39 8 38 39 8 38 39 8 40 41 8 40 41 8 40 41 6 9 6 93.9097 -32.8237 -151.2832 23.4072 146.6263 -93.3567 -66.7303 49.6012 171.5278 77.3385 -167.4929 -45.4859 -61.2878 61.8168 179.3756 -75.657 44.2282 168.998 100.5728 -139.542 -14.7721 176.0133 -5.138 -0.0194 178.8293 5.2162 -174.8381 -178.5038 1.4419 3.5396 177.9238 -178.976 60.4116 -56.9449 6.3696 -114.2428 128.4007 -158.9975 82.2462 -37.3176 16.0584 -102.6979 137.7383 -179.5987 0.4553 -1.6237 178.4303 175.2378 -3.3695 -2.735 178.6577 -176.8763 -156.7777 28.0763 -139.8385 104.042 -16.333 100.9003 -15.2193 -135.5942 -22.7725 -138.8921 100.7329 -90.7783 144.6485 23.4777 29.0801 -95.4931 143.3361 152.3954 27.8222 -93.3485 -124.7996 116.7901 -7.0187 -4.1198 -122.5302 113.6611 114.2822 -4.1282 -127.9369 -174.8013 60.9377 -58.7193 -56.6977 179.0413 59.3842 65.7829 -58.4781 -178.1352 -178.6479 -3.1856 2.5267 177.9889 36.418 -81.1348 157.9309 -81.6521 160.7951 39.8607 157.9832 40.4305 -80.5039 -26.1479 91.6696 -145.6179 91.9535 -150.2289 -27.5164 -148.087 -30.2694 92.4431 -31.5538 86.5898 -150.2683 86.1559 -155.7004 -32.5585 -153.3708 -35.2272 87.9147 1.0545 179.5027 -173.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 322.1689999999998 AuxInfo=1/0/N:18,19,21,22,17,16,23,15,13,12,24,14,20,9,11,10,8,7,4,3,2,6,5,1/E:(1,2)(3,4)/CRV:5.3,7.3,11.3,13.3,15.2,16.2,22.1,23.1/rA:43OOOOO1O1NNNN2N2CCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;;s18;s5s7s9;s8s18;s8s19;s11s17;s6s9s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s18;s19;s19;s17;s21;s21;s22;s22;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.263737 0.000000 3.315696 3.559577 0.000000 3.604560 4.364223 3.626113 0.000000 3.642253 4.502644 5.815575 7.125779 0.000000 6.095267 7.569711 6.676025 9.255069 4.568066 0.000000 2.370469 3.631722 3.646204 5.632873 2.316122 4.087900 0.000000 7.286786 8.367349 5.869537 9.102271 7.554432 4.226859 5.807259 0.000000 4.481774 5.796676 5.820679 7.942562 2.306279 2.262019 2.413814 5.651690 0.000000 6.304432 7.412275 5.320609 8.521832 6.241813 3.045864 4.613042 1.342141 4.319848 0.000000 5.159008 6.632858 4.465473 7.421942 5.510686 2.989327 3.704805 2.246827 3.776692 1.273879 0.000000 2.406109 1.414124 2.435596 4.083634 4.033888 6.432624 2.529758 7.045014 4.858281 6.103675 5.263463 0.000000 2.417952 2.457472 1.431102 2.808666 5.209173 7.060356 3.374552 7.004925 5.767049 6.271474 5.318017 1.552965 0.000000 1.433744 2.445872 3.293477 4.502904 2.766053 5.567529 1.487717 6.972965 3.763110 5.879812 4.907431 1.555595 2.464978 0.000000 1.455816 3.394096 2.358509 2.434451 4.973078 6.839356 3.271215 7.170489 5.530495 6.396989 5.254265 2.471619 1.544252 2.390664 0.000000 2.367898 4.005851 3.572205 1.428663 5.938012 8.229395 4.613327 8.619565 6.811344 7.892310 6.720653 3.556226 2.576505 3.500884 1.538989 0.000000 3.007560 4.398024 3.140247 5.758565 3.585422 3.631770 1.406766 4.487436 2.782282 3.380476 2.391586 3.059728 3.437653 2.523245 3.398769 4.902418 0.000000 8.966189 10.445512 7.538173 10.395790 9.602389 5.949358 7.840568 2.440925 7.630078 3.609316 4.150085 9.072024 8.749376 8.939750 8.697404 9.991233 6.481551 0.000000 9.485070 10.778415 8.211853 11.289258 9.544636 5.493568 8.015600 2.428989 7.418262 3.468217 4.369187 9.445353 9.365922 9.260265 9.399677 10.790373 6.739903 1.540002 0.000000 3.354055 4.532121 5.082004 6.857796 1.215683 3.583397 1.439472 6.349247 1.408356 5.043167 4.295811 3.714451 4.741937 2.497004 4.525779 5.715588 2.478451 8.390558 8.356712 0.000000 7.499040 8.926559 6.010001 8.926944 8.326784 5.147851 6.432627 1.504344 6.511200 2.515103 2.818944 7.550323 7.212302 7.464014 7.197922 8.521492 5.046046 1.538581 2.472328 7.112621 0.000000 8.653129 9.611346 7.297789 10.592730 8.498342 4.668880 6.983909 1.504940 6.435768 2.384340 3.536157 8.336977 8.419010 8.240957 8.624606 10.091349 5.754478 2.460507 1.536782 7.325591 2.463582 0.000000 4.229056 5.676925 4.254996 7.011390 4.080668 2.434449 2.417898 3.537361 2.443005 2.295758 1.434748 4.375155 4.757002 3.778349 4.659347 6.140797 1.363620 5.551407 5.623988 2.865246 4.253387 4.661830 0.000000 4.936554 6.385845 5.591615 8.114291 3.646064 1.207956 2.885730 4.270530 1.444272 2.959930 2.524798 5.237247 5.886533 4.367864 5.691326 7.094142 2.486725 6.203274 5.978847 2.539992 5.139940 5.040367 1.477685 0.000000 3.309829 1.989207 2.520927 4.980791 4.223166 6.081933 2.630692 6.457202 4.704015 5.534980 4.885667 1.114516 2.235863 2.247026 3.345139 4.567592 2.908382 8.616477 8.875159 3.756361 7.121955 7.663734 4.063357 4.940606 0.000000 3.227874 2.539216 2.096976 2.344430 6.074786 8.160363 4.413875 7.928028 6.820673 7.271543 6.359308 2.232388 1.112766 3.339452 2.231973 2.631005 4.540435 9.615041 10.286721 5.731614 8.085404 9.340629 5.852692 6.984595 2.891345 0.000000 2.038592 2.545689 4.345857 5.058815 2.265103 5.997902 2.140384 7.900940 3.929832 6.735699 5.809982 2.261169 3.349663 1.124387 3.218679 3.991991 3.439201 9.909601 10.145768 2.527605 8.463372 9.098719 4.556251 4.847507 2.940818 4.030625 0.000000 2.069442 4.340598 2.341144 2.972623 5.361197 6.447759 3.440482 6.443685 5.473383 5.779387 4.591043 3.212704 2.207746 3.017663 1.112746 2.224438 3.157290 7.776466 8.572525 4.706974 6.308702 7.923506 4.236174 5.379092 3.859350 2.978681 3.964240 0.000000 2.804643 5.024322 4.317999 2.092221 6.322681 8.387935 5.087770 8.855884 7.078415 8.163285 6.934067 4.480886 3.520718 4.150358 2.199483 1.103906 5.307648 10.025548 10.892725 6.083463 8.619671 10.328091 6.422717 7.318628 5.470329 3.681680 4.604319 2.461984 0.000000 2.493977 3.650840 4.226276 2.005268 5.698887 8.585007 4.757690 9.355934 6.931072 8.524934 7.375055 3.559854 2.972782 3.443617 2.201711 1.108530 5.334382 10.868139 11.576388 5.703737 9.382047 10.795951 6.617637 7.424357 4.657123 2.897819 3.627701 3.119632 1.799204 0.000000 3.108655 0.985661 3.982073 3.905522 4.718624 8.098927 4.041966 9.040844 6.228930 8.079246 7.199118 2.001105 2.659180 2.645431 3.262906 3.508289 4.901734 11.028069 11.433549 4.886071 9.500146 10.332831 6.221687 6.901615 2.851967 2.563843 2.550391 4.327615 4.507983 2.936927 0.000000 4.180926 3.716248 0.982498 4.083614 6.448588 7.242331 4.335128 6.085038 6.454331 5.645705 4.967444 2.823461 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8.478019 4.504598 6.149294 7.958188 4.135109 5.187017 3.821894 2.970878 3.937031 0.000000 2.685229 4.920678 4.382183 2.143856 6.131026 8.221070 4.973012 8.914174 6.828859 8.240892 6.935702 4.445856 3.543554 4.111788 2.179117 1.108018 5.286204 9.976867 10.827290 5.882694 8.534177 10.370582 6.383967 7.152112 5.446807 3.721709 4.661758 2.517762 0.000000 2.672558 3.629291 4.079702 2.052571 6.094995 8.809414 4.999603 9.482562 7.157707 8.747091 7.432255 3.615019 2.857159 3.753781 2.181808 1.102536 5.496006 10.622922 11.533255 5.996316 9.165646 10.952692 6.792962 7.622136 4.665717 2.606649 4.164878 3.103868 1.793939 0.000000 2.825359 0.992749 4.127696 4.497271 4.684338 8.138961 4.010710 9.264161 6.160686 8.312950 7.150195 2.021454 2.733149 2.576476 3.190497 3.591610 4.883422 10.798132 11.540649 4.826220 9.317735 10.633070 6.239216 6.886375 2.877072 2.633086 2.494465 4.235838 4.353220 2.967883 0.000000 4.292861 3.825652 0.989572 4.108890 6.534177 7.264510 4.344191 6.317430 6.404495 5.900218 4.787886 2.871493 2.032624 4.003422 3.291735 4.279440 3.790779 7.181436 8.263653 5.744024 5.913622 7.689750 4.803923 6.167678 2.692803 2.322342 4.961866 3.326283 5.210427 4.678808 4.403657 0.000000 9.543033 10.315110 7.152600 9.885881 10.203440 6.940566 8.202746 2.893469 8.330111 4.158007 4.672054 8.960816 8.532798 9.157171 8.892709 10.066546 6.816672 1.105338 2.196936 8.949788 2.190020 2.858538 6.063737 6.990150 8.400990 9.264158 10.103220 8.043762 10.442306 10.929109 10.944474 7.121823 0.000000 9.553663 10.809304 7.447811 9.675059 10.472662 7.103392 8.477930 3.302444 8.571413 4.567634 4.923931 9.395346 8.784866 9.421165 8.857730 9.890223 7.092701 1.102680 2.225323 9.214066 2.211883 3.408992 6.325757 7.212017 9.023810 9.540600 10.405734 7.878758 10.101952 10.857043 11.308358 7.605547 1.784961 0.000000 9.874249 11.365638 8.456457 10.813377 9.999109 5.869817 8.406170 2.827598 7.815064 3.934722 4.779305 9.916481 9.613783 9.617100 9.530814 10.709492 7.127757 2.197697 1.105062 8.773593 2.870235 2.186546 5.997715 6.390194 9.523411 10.538361 10.456383 8.557482 10.792026 11.654438 11.848698 8.752176 3.091464 2.464280 0.000000 10.822335 11.889649 8.999068 11.688877 10.852976 6.779903 9.201151 3.313328 8.687003 4.541108 5.526454 10.489812 10.254486 10.391895 10.422789 11.667240 7.889024 2.227445 1.102517 9.619964 3.422461 2.213469 6.796258 7.262897 9.934800 11.118400 11.229556 9.523071 11.892277 12.556968 12.489095 9.107172 2.463279 2.740121 1.788113 0.000000 3.197589 4.225769 2.123856 4.960133 4.496164 4.592119 2.132456 4.637656 3.805016 3.815666 2.559839 2.761494 2.679417 2.705696 2.928162 4.432011 1.095630 6.202037 6.882935 3.429223 4.687606 6.061011 2.143591 3.469603 2.643141 3.742233 3.727824 2.520729 4.928521 5.048520 4.675221 2.769425 6.477269 6.763764 7.177498 7.861663 0.000000 7.224799 8.779108 5.611741 7.803398 8.142429 5.130223 6.173929 2.128136 6.327461 2.858446 2.782944 7.324581 6.785146 7.145609 6.671591 7.781182 4.827556 2.233088 3.005388 6.898272 1.107911 3.178924 4.094579 5.043841 7.083962 7.664704 8.111206 5.672236 7.927270 8.745288 9.193697 6.000916 3.090184 2.458270 3.023180 4.050853 4.598665 0.000000 7.134034 8.053319 4.832455 7.578390 8.116018 5.568039 5.970659 2.138994 6.471327 2.853196 2.703875 6.660755 6.171192 6.825576 6.466673 7.666084 4.574918 2.240057 3.390154 6.872980 1.104609 3.279090 4.061110 5.262916 6.222771 6.958154 7.816677 5.626037 8.055278 8.522435 8.616150 4.952537 2.428775 2.823095 3.937852 4.238991 4.123467 1.777810 0.000000 9.413743 10.131476 7.735852 10.817234 8.997057 5.151559 7.478621 2.137632 6.886908 2.918766 4.088366 8.802232 8.867573 8.720262 9.205615 10.607763 6.265048 2.921124 2.207309 7.806970 3.107010 1.108374 5.152203 5.541049 8.119399 9.771014 9.452504 8.468242 10.939525 11.364910 10.808070 7.793236 2.923567 3.974325 3.085271 2.448443 6.376862 3.999688 3.632583 0.000000 9.156662 10.360478 8.069505 10.844062 8.511743 4.148247 7.228958 2.124744 6.235076 2.616611 3.882673 8.978203 9.061990 8.590296 9.110366 10.484361 6.097334 3.394811 2.236576 7.342992 3.323649 1.101876 4.793874 4.841927 8.451588 10.062944 9.268171 8.301906 10.641611 11.290995 10.917977 8.338192 3.928123 4.250555 2.443262 2.794632 6.420873 3.780215 4.176227 1.792424 0.000000 5.263037 6.648885 6.807176 8.737676 2.523668 2.486993 3.279734 6.224106 1.025487 4.906041 4.627390 5.736468 6.633729 4.504662 6.299188 7.586072 3.735571 8.531488 8.292863 2.054869 7.216452 7.019264 3.354014 2.087185 5.663938 7.657086 4.416781 6.134904 7.576949 7.932487 6.862886 7.412623 9.053500 9.278335 8.295757 9.185626 4.830337 7.084695 7.325888 7.379310 6.588777 0.000000 4.041563 5.443317 3.456278 0.990787 7.566282 8.762081 5.764748 8.313339 7.782932 7.955180 6.661773 4.780478 3.301759 5.075342 2.672584 2.025300 5.545296 8.877110 9.997310 7.003212 7.591749 9.773983 6.571005 7.719579 5.511493 3.244884 5.938817 2.573549 2.430704 2.887741 5.210712 4.080572 9.202050 8.875792 10.074789 10.989854 4.765104 7.064205 6.942387 10.280898 10.276424 8.694136 0.000000 0.3282200 0.1234040 0.0979667 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13574 LenP2D= 41945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.54D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1229.81325341321 -1229.90279875686 -0.089545343657 -1230.00093780705 -0.098139050181 -1229.16311402718 0.837823779862 -1230.22996737323 -1.066853346050 -1230.26704716734 -0.037079794109 -1230.28010937281 -0.013062205471 -1230.28250579158 -0.002396418768 -1230.28276665750 -0.000260865915 -1230.28281848318 -0.000051825688 -1230.28278247190 0.000036011282 -1230.28278237077 0.000000101132 -1230.28278290592 -0.000000535148 -1230.28278301779 -0.000000111873 -1230.28278304316 -0.000000025367 -1230.28278304573 -0.000000002576 -1230.28278304597 -0.000000000235 -1230.28278304597 0.000000000001 -1230.28278304601 -0.000000000042 -1230.28278305 19 1.225770655211e+03 -7.184647900817e+03 2.576300198790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09991512e-01 2.70473461e+00 1.76438263e-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 42 43 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006303430 -0.006986033 -0.015828388 0.029167636 -0.006997773 0.017192773 -0.022905453 0.019692002 0.004044666 0.012841892 0.024721316 0.007814222 0.051351946 -0.043875579 -0.007100580 -0.076087435 -0.024466697 -0.007504587 -0.010065018 -0.010084400 0.001096306 -0.025120337 -0.002165041 -0.019465917 0.010010633 0.018880277 0.002264935 -0.008971477 -0.032795682 0.030564226 0.031014970 0.025068606 -0.021002173 -0.005431798 -0.002953227 -0.002313708 -0.000228349 -0.003200079 -0.003526211 -0.011153493 -0.014649046 0.003173029 0.007171394 -0.000917358 -0.008931584 0.001576340 -0.004766516 -0.003731162 0.019190548 -0.000401841 -0.001015467 -0.005419374 0.009985748 -0.001635651 -0.008167524 -0.006938832 -0.001559748 -0.039337178 0.033951933 0.008185226 0.013600718 0.009632348 -0.002231463 0.002931363 0.001485792 0.017657944 -0.024180403 0.001869043 -0.003093649 0.068630242 0.010607316 0.006901342 0.000371462 0.002144567 -0.010716057 -0.000309964 -0.006896475 -0.003076736 -0.014914386 0.005673266 0.009543754 0.004996330 0.006443678 0.005315284 -0.001453488 -0.004554285 -0.002853466 -0.007262833 -0.003109784 -0.000942598 0.003038161 0.000206653 -0.002772224 -0.001825502 0.001203444 0.005410119 0.000530622 0.000057845 0.000814077 0.000613449 -0.000078482 -0.000032772 0.002196431 -0.000264820 0.000347019 -0.000374726 -0.000097151 0.000906507 -0.003181241 -0.007693056 -0.000302409 0.001867260 -0.004841701 0.006825402 -0.001154453 -0.000951348 -0.003276251 -0.003531974 -0.001142972 -0.002795179 0.006460446 0.006326382 -0.002114140 0.000486988 0.006813890 0.000972802 -0.003275853 0.006064070 -0.001207515 0.076087435 0.015585466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1230.32014701535 -1230.32041941637 -0.000272401025 -1230.32040726850 0.000012147865 -1230.32042225424 -0.000014985736 -1230.32044460427 -0.000022350033 -1230.32044069641 0.000003907865 -1230.32044536776 -0.000004671353 -1230.32044531112 0.000000056639 -1230.32044538817 -0.000000077046 -1230.32044539250 -0.000000004331 -1230.32044539287 -0.000000000374 -1230.32044539295 -0.000000000075 -1230.32044539298 -0.000000000036 -1230.32044539 13 1.224934248757e+03 -7.152924812587e+03 2.560728838558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796329 -18.793308 -18.786759 -18.778699 -18.751110 -18.743631 -14.073480 -14.065868 -14.057196 -14.051141 -14.014398 -10.046682 -10.016238 -10.007104 -9.984142 -9.981128 -9.973275 -9.963445 -9.956536 -9.947642 -9.942235 -9.939451 -9.916108 -9.915413 -0.994329 -0.981224 -0.978540 -0.958698 -0.953779 -0.951113 -0.944110 -0.897125 -0.855712 -0.850614 -0.763797 -0.727118 -0.719812 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0.89936 0.75947 0.04496 0.14272 0.16635 0.51406 0.20867 0.51074 0.20718 0.50439 0.19123 0.51264 0.23879 0.51331 0.25916 0.51486 0.26955 0.48534 0.16308 0.48466 0.15735 0.51438 0.25845 0.51351 0.25435 0.51354 0.25359 0.51343 0.25630 0.50000 0.16160 0.50981 0.24801 0.51091 0.23816 0.51366 0.26037 0.51204 0.22666 0.48170 0.15941 0.48745 0.16654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.238923 -0.419572 -0.465427 -0.426264 -0.267306 -0.224508 -0.162932 -0.099240 -0.412643 0.011998 -0.159811 -0.153156 -0.166431 -0.153059 -0.063702 -0.389381 -0.222076 -0.450049 -0.440795 0.229275 -0.354147 -0.346604 0.026795 0.136849 0.277271 0.282080 0.304380 0.248572 0.227527 0.215592 0.351574 0.357985 0.227176 0.232134 0.232864 0.230264 0.338396 0.242186 0.250933 0.225976 0.261300 0.358886 0.346013 0.00000 -1.22846188e+00 2.48715071e+00 3.65940822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1224 6.3217 0.9301 7.1119 -127.2747 -149.6885 -137.5127 -9.2093 -4.3396 1.2996 10.8839 -11.5299 0.6459 -9.2093 -4.3396 1.2996 -198.6631 -0.2419 -30.4093 -65.7465 52.4452 6.1328 -28.4794 14.4035 8.1879 8.8915 -8757.0989 -3329.3896 -773.4568 -363.4143 224.0726 -83.4157 128.0578 333.7904 67.3808 -2522.8198 -1856.8672 -616.2326 93.2474 207.0071 19.7274 0 -1230.3204454 5.893E-9 6.959E-5 8.0919276,-8.5721728,0.4802452,-6.8468843,-3.2263654,0.9662238 C01 [X(C13H19N5O6)] -1.2284619 2.4871507 0.3659408 @ 0.000048971 0.000095371 -0.000143468 0.000101721 -0.000063905 0.000094399 0.000033659 -0.000018877 -0.000003051 0.000077450 0.000013782 -0.000024817 -0.000038966 0.000060251 0.000002159 0.000044025 0.000042868 -0.000003778 0.000051467 0.000080523 -0.000002738 0.000017322 -0.000040847 0.000081970 0.000039113 0.000073553 0.000000538 0.000306938 -0.000155086 -0.000107205 -0.000292190 0.000080086 0.000048660 -0.000067003 0.000037483 -0.000086855 -0.000068555 0.000023735 0.000004610 -0.000166058 -0.000086524 0.000092240 -0.000010327 -0.000139893 0.000088609 0.000025578 0.000056148 -0.000011031 0.000006205 -0.000036557 -0.000002789 0.000015105 -0.000085491 -0.000157797 0.000077861 0.000025113 0.000057530 0.000076055 -0.000149140 -0.000014923 -0.000008541 0.000242867 0.000041227 -0.000083282 0.000014904 0.000007435 0.000075338 -0.000072035 0.000047779 -0.000171428 -0.000001866 0.000033956 0.000011406 0.000017924 0.000001055 0.000000166 0.000003274 0.000005727 0.000019420 0.000029813 0.000026718 -0.000007229 0.000010188 -0.000015051 -0.000012069 0.000009959 -0.000010814 -0.000037913 -0.000021740 0.000004640 0.000013728 0.000037922 -0.000040082 -0.000002886 0.000027245 0.000006966 -0.000008741 -0.000012606 0.000051550 0.000001864 0.000015977 0.000034642 -0.000023283 -0.000002976 -0.000004165 -0.000007242 0.000003704 -0.000003914 -0.000009036 -0.000003090 -0.000016695 -0.000014791 -0.000031180 -0.000034886 -0.000017104 -0.000049657 -0.000032769 -0.000002876 0.000001329 -0.000009218 0.000045957 -0.000013479 0.000002075 0.000008917 -0.000007852 -0.000001991 -0.000048746 -0.000011216 -0.000006450 322.1689999999998 AuxInfo=1/0/N:18,19,21,22,17,16,23,15,13,12,24,14,20,9,11,10,8,7,4,3,2,6,5,1/E:(1,2)(3,4)/CRV:5.3,7.3,11.3,13.3,15.2,16.2,22.1,23.1/rA:43OOOOO1O1NNNN2N2CCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;;s18;s5s7s9;s8s18;s8s19;s11s17;s6s9s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s18;s19;s19;s17;s21;s21;s22;s22;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000293724 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H19N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.1689999999998 0 1 AuxInfo=1/0/N:18,19,21,22,17,16,23,15,13,12,24,14,20,9,11,10,8,7,4,3,2,6,5,1/E:(1,2)(3,4)/CRV:5.3,7.3,11.3,13.3,15.2,16.2,22.1,23.1/rA:43OOOOO1O1NNNN2N2CCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;;s18;s5s7s9;s8s18;s8s19;s11s17;s6s9s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s18;s19;s19;s17;s21;s21;s22;s22;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18345.inp" -scrdir="/scratch/" chk=000293724-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 000293724 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 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000084 0.066313 0.026364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.678297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2136.9412355293 278 652 278 90 90 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1689999999998 AuxInfo=1/0/N:18,19,21,22,17,16,23,15,13,12,24,14,20,9,11,10,8,7,4,3,2,6,5,1/E:(1,2)(3,4)/CRV:5.3,7.3,11.3,13.3,15.2,16.2,22.1,23.1/rA:43OOOOO1O1NNNN2N2CCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;;s18;s5s7s9;s8s18;s8s19;s11s17;s6s9s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s18;s19;s19;s17;s21;s21;s22;s22;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.133990 0.000000 3.474159 3.699041 0.000000 3.747571 4.829855 3.546966 0.000000 3.613336 4.650238 5.931784 7.343875 0.000000 6.246248 7.775953 6.710801 9.060895 4.654403 0.000000 2.460803 3.736463 3.696663 5.703826 2.368325 4.137590 0.000000 7.578279 8.702020 6.068544 8.888700 7.623048 4.048933 5.888651 0.000000 4.493422 5.898805 5.794945 7.848063 2.338297 2.321229 2.359841 5.572415 0.000000 6.623763 7.769037 5.563882 8.422922 6.324881 2.853582 4.727172 1.343393 4.248193 0.000000 5.383289 6.661428 4.340807 7.106302 5.585611 3.083738 3.700570 2.222830 3.780702 1.327620 0.000000 2.386034 1.465586 2.539117 4.404364 4.124559 6.543151 2.571518 7.284204 4.867734 6.370617 5.223877 0.000000 2.437392 2.499747 1.471280 3.011195 5.250699 7.062514 3.357549 7.173669 5.687853 6.471905 5.209493 1.565641 0.000000 1.477269 2.474465 3.374040 4.787503 2.785029 5.606591 1.476876 7.091095 3.702059 6.025765 4.891327 1.551523 2.478727 0.000000 1.490052 3.365519 2.423338 2.474685 4.941676 6.808683 3.240170 7.310436 5.409985 6.569589 5.252087 2.472278 1.549305 2.411571 0.000000 2.435796 4.069932 3.540724 1.467770 6.042795 8.200463 4.665880 8.658541 6.762944 7.996238 6.670928 3.640506 2.597858 3.659203 1.536782 0.000000 3.209868 4.478195 3.158163 5.697424 3.628478 3.666415 1.398889 4.580048 2.710157 3.515739 2.376727 3.077856 3.407678 2.522253 3.421546 4.938345 0.000000 9.144957 10.241650 7.059067 9.602850 9.786841 6.339211 7.842311 2.371760 7.838318 3.689367 4.205762 8.832076 8.380576 8.858372 8.552011 9.708515 6.456823 0.000000 9.780837 10.981935 8.080359 10.695041 9.900553 5.907469 8.217441 2.359843 7.755292 3.615295 4.526522 9.559787 9.300618 9.403611 9.394774 10.632246 6.900075 1.556388 0.000000 3.359109 4.640319 5.120158 6.920054 1.262247 3.653493 1.424316 6.372844 1.397785 5.086966 4.323701 3.748761 4.711762 2.460520 4.449970 5.745190 2.461215 8.524752 8.658783 0.000000 7.604054 8.795886 5.685328 8.270183 8.313734 5.198223 6.322637 1.487029 6.455120 2.526969 2.737787 7.364719 6.941221 7.327870 7.060949 8.266048 4.935021 1.549203 2.453124 7.052644 0.000000 8.985859 10.036352 7.503895 10.363813 8.699278 4.664569 7.162945 1.480160 6.521933 2.440091 3.604212 8.646146 8.615493 8.432888 8.777130 10.133891 5.919545 2.438183 1.547004 7.482982 2.487217 0.000000 4.451323 5.807168 4.248505 6.854923 4.174608 2.472385 2.456772 3.503245 2.429324 2.300307 1.417483 4.429037 4.732423 3.810909 4.676508 6.152879 1.384840 5.612297 5.813195 2.912676 4.152467 4.738657 0.000000 5.056137 6.525078 5.591163 7.948026 3.696352 1.259956 2.885353 4.179104 1.432305 2.866778 2.575088 5.288725 5.845764 4.358486 5.635007 7.058637 2.471339 6.462264 6.326802 2.560770 5.130473 5.111746 1.485449 0.000000 3.335727 2.044807 2.634957 5.234169 4.355691 6.277445 2.712172 6.790366 4.782660 5.892785 4.868736 1.101059 2.232767 2.227153 3.358383 4.625706 2.957669 8.371005 9.066084 3.843406 6.963364 8.082247 4.162094 5.064888 0.000000 3.164015 2.499368 2.126302 2.724894 6.093838 8.160288 4.381196 8.125649 6.733338 7.490876 6.242198 2.193155 1.106001 3.321785 2.216420 2.634274 4.501414 9.182426 10.191872 5.685641 7.799770 9.561262 5.821988 6.938924 2.836517 0.000000 2.074043 2.543754 4.411570 5.539874 2.214901 5.964758 2.061888 7.918149 3.807792 6.769100 5.730113 2.215733 3.385470 1.101420 3.293458 4.297435 3.365755 9.802692 10.253779 2.419979 8.277468 9.196706 4.516068 4.764250 2.818177 4.048178 0.000000 2.135745 4.291951 2.347478 2.791313 5.214443 6.274705 3.285697 6.486428 5.212282 5.841866 4.517577 3.157583 2.167596 2.946414 1.109465 2.188629 3.073529 7.629645 8.478020 4.504599 6.149294 7.958189 4.135111 5.187017 3.821894 2.970879 3.937031 0.000000 2.685228 4.920677 4.382182 2.143856 6.131026 8.221070 4.973012 8.914173 6.828859 8.240892 6.935702 4.445856 3.543554 4.111788 2.179116 1.108017 5.286204 9.976866 10.827289 5.882693 8.534176 10.370582 6.383967 7.152112 5.446807 3.721709 4.661758 2.517761 0.000000 2.672558 3.629291 4.079702 2.052571 6.094995 8.809413 4.999603 9.482562 7.157708 8.747091 7.432255 3.615019 2.857159 3.753781 2.181808 1.102536 5.496006 10.622922 11.533255 5.996316 9.165645 10.952693 6.792962 7.622136 4.665717 2.606649 4.164879 3.103867 1.793938 0.000000 2.825359 0.992749 4.127696 4.497272 4.684337 8.138961 4.010710 9.264161 6.160686 8.312950 7.150195 2.021454 2.733149 2.576476 3.190497 3.591611 4.883422 10.798132 11.540649 4.826220 9.317734 10.633071 6.239216 6.886375 2.877073 2.633087 2.494465 4.235839 4.353220 2.967884 0.000000 4.292861 3.825652 0.989572 4.108889 6.534176 7.264510 4.344190 6.317430 6.404495 5.900218 4.787886 2.871492 2.032623 4.003421 3.291735 4.279440 3.790779 7.181436 8.263654 5.744023 5.913622 7.689750 4.803923 6.167678 2.692802 2.322342 4.961865 3.326283 5.210426 4.678807 4.403657 0.000000 9.543033 10.315110 7.152600 9.885881 10.203440 6.940567 8.202746 2.893470 8.330111 4.158007 4.672054 8.960815 8.532797 9.157171 8.892709 10.066546 6.816672 1.105338 2.196937 8.949787 2.190020 2.858538 6.063737 6.990150 8.400990 9.264158 10.103220 8.043762 10.442305 10.929108 10.944474 7.121823 0.000000 9.553663 10.809304 7.447811 9.675059 10.472662 7.103392 8.477930 3.302445 8.571412 4.567634 4.923930 9.395346 8.784866 9.421166 8.857730 9.890223 7.092701 1.102680 2.225323 9.214065 2.211883 3.408992 6.325757 7.212017 9.023809 9.540600 10.405734 7.878758 10.101952 10.857043 11.308358 7.605547 1.784961 0.000000 9.874249 11.365638 8.456457 10.813376 9.999109 5.869817 8.406170 2.827598 7.815063 3.934722 4.779304 9.916480 9.613783 9.617100 9.530813 10.709492 7.127756 2.197697 1.105062 8.773592 2.870235 2.186546 5.997715 6.390193 9.523410 10.538361 10.456383 8.557482 10.792025 11.654437 11.848698 8.752176 3.091464 2.464279 0.000000 10.822335 11.889649 8.999068 11.688877 10.852976 6.779903 9.201151 3.313328 8.687002 4.541109 5.526454 10.489811 10.254486 10.391895 10.422789 11.667240 7.889023 2.227445 1.102516 9.619963 3.422462 2.213468 6.796257 7.262897 9.934799 11.118400 11.229556 9.523071 11.892276 12.556968 12.489095 9.107172 2.463279 2.740121 1.788114 0.000000 3.197590 4.225769 2.123857 4.960133 4.496164 4.592119 2.132457 4.637655 3.805016 3.815665 2.559838 2.761493 2.679418 2.705697 2.928162 4.432012 1.095631 6.202037 6.882935 3.429223 4.687605 6.061011 2.143592 3.469603 2.643141 3.742234 3.727824 2.520730 4.928521 5.048520 4.675221 2.769425 6.477269 6.763764 7.177498 7.861662 0.000000 7.224800 8.779108 5.611741 7.803399 8.142429 5.130224 6.173929 2.128136 6.327461 2.858446 2.782944 7.324581 6.785147 7.145610 6.671591 7.781183 4.827556 2.233088 3.005388 6.898272 1.107911 3.178924 4.094580 5.043841 7.083962 7.664704 8.111207 5.672236 7.927270 8.745289 9.193697 6.000917 3.090184 2.458270 3.023179 4.050853 4.598666 0.000000 7.134035 8.053320 4.832456 7.578390 8.116019 5.568039 5.970659 2.138994 6.471327 2.853196 2.703875 6.660755 6.171192 6.825577 6.466674 7.666085 4.574918 2.240057 3.390154 6.872980 1.104608 3.279090 4.061110 5.262916 6.222771 6.958154 7.816677 5.626038 8.055278 8.522435 8.616150 4.952537 2.428775 2.823094 3.937852 4.238991 4.123467 1.777810 0.000000 9.413744 10.131477 7.735852 10.817234 8.997057 5.151560 7.478621 2.137632 6.886908 2.918766 4.088366 8.802232 8.867573 8.720262 9.205615 10.607764 6.265048 2.921124 2.207309 7.806970 3.107010 1.108373 5.152202 5.541049 8.119400 9.771015 9.452504 8.468242 10.939524 11.364910 10.808070 7.793237 2.923567 3.974325 3.085271 2.448442 6.376862 3.999687 3.632582 0.000000 9.156663 10.360478 8.069506 10.844062 8.511743 4.148247 7.228958 2.124744 6.235076 2.616612 3.882673 8.978203 9.061991 8.590296 9.110366 10.484362 6.097333 3.394811 2.236576 7.342992 3.323649 1.101876 4.793874 4.841927 8.451588 10.062945 9.268172 8.301907 10.641611 11.290995 10.917978 8.338192 3.928124 4.250555 2.443262 2.794632 6.420873 3.780215 4.176228 1.792424 0.000000 5.263038 6.648886 6.807177 8.737677 2.523669 2.486992 3.279735 6.224106 1.025488 4.906040 4.627390 5.736468 6.633730 4.504663 6.299188 7.586073 3.735571 8.531488 8.292863 2.054869 7.216451 7.019265 3.354014 2.087185 5.663938 7.657087 4.416782 6.134905 7.576949 7.932488 6.862886 7.412623 9.053500 9.278335 8.295756 9.185626 4.830338 7.084696 7.325888 7.379310 6.588777 0.000000 4.041563 5.443317 3.456278 0.990788 7.566282 8.762081 5.764748 8.313338 7.782932 7.955180 6.661773 4.780478 3.301759 5.075342 2.672584 2.025300 5.545297 8.877110 9.997311 7.003212 7.591749 9.773983 6.571005 7.719579 5.511493 3.244884 5.938817 2.573549 2.430703 2.887740 5.210712 4.080572 9.202049 8.875792 10.074789 10.989854 4.765104 7.064205 6.942387 10.280898 10.276424 8.694137 0.000000 C13H19N5O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.1689999999998 AuxInfo=1/0/N:18,19,21,22,17,16,23,15,13,12,24,14,20,9,11,10,8,7,4,3,2,6,5,1/E:(1,2)(3,4)/CRV:5.3,7.3,11.3,13.3,15.2,16.2,22.1,23.1/rA:43OOOOO1O1NNNN2N2CCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;;s18;s5s7s9;s8s18;s8s19;s11s17;s6s9s23;s12;s13;s14;s15;s16;s16;s2;s3;s18;s18;s19;s19;s17;s21;s21;s22;s22;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3282200 0.1234040 0.0979667 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= 16653 NPrTT= 85639 LenC2= 13574 LenP2D= 41945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.54D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1229.84966523322 -1229.85572226130 -0.006057028085 -1229.78152515549 0.074197105808 -1229.29861687815 0.482908277342 -1230.29538447087 -0.996767592714 -1230.26096149583 0.034422975032 -1230.30393547048 -0.042973974644 -1230.31946839200 -0.015532921516 -1230.32045230879 -0.000983916799 -1230.32052756892 -0.000075260130 -1230.32055480986 -0.000027240940 -1230.32038015352 0.000174656348 -1230.32036990678 0.000010246737 -1230.32038130787 -0.000011401092 -1230.32038147979 -0.000000171915 -1230.32038158907 -0.000000109285 -1230.32038164664 -0.000000057569 -1230.32038164836 -0.000000001724 -1230.32038164853 -0.000000000168 -1230.32038164854 -0.000000000003 -1230.32038165 20 1.224934550973e+03 -7.152925166587e+03 2.560728998436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873863. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.01D+03 2.26D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 6.39D+02 2.99D+00. 129 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.47D+00 1.27D-01. 129 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 9.60D-04 2.07D-03. 98 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.41D-07 2.39D-05. 15 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 9.87D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.22D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 631 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.685 -28.742 209.871 -1.272 -6.310 130.203 639.413 -51.865 355.121 -11.377 -21.376 216.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4384.500S 2018-04-23T13:22:55.000+02:00 -18.79633 -18.79330 -18.78676 -18.77869 -18.75111 -18.74363 -14.07347 -14.06588 -14.05721 -14.05114 -14.01440 -10.04668 -10.01623 -10.00710 -9.98413 -9.98112 -9.97327 -9.96345 -9.95652 -9.94763 -9.94223 -9.93945 -9.91611 -9.91541 -0.99433 -0.98122 -0.97854 -0.95870 -0.95378 -0.95111 -0.94411 -0.89712 -0.85571 -0.85061 -0.76380 -0.72712 -0.71981 -0.70132 -0.68306 -0.64259 -0.63616 -0.61957 -0.60436 -0.57524 -0.55839 -0.54870 -0.53425 -0.51386 -0.50292 -0.49938 -0.48827 -0.46847 -0.46452 -0.46185 -0.45103 -0.44704 -0.42882 -0.42057 -0.41334 -0.40889 -0.40487 -0.39314 -0.39074 -0.38690 -0.37638 -0.37238 -0.36497 -0.36085 -0.35565 -0.35416 -0.33993 -0.33829 -0.33297 -0.32453 -0.31315 -0.30887 -0.30568 -0.30285 -0.29746 -0.29298 -0.27231 -0.25737 -0.24308 -0.24278 -0.24014 -0.23472 -0.23133 -0.22034 -0.18602 -0.17193 -0.07974 -0.06059 -0.02583 -0.00750 0.00852 0.02647 0.04649 0.05976 0.06322 0.07532 0.07573 0.08198 0.08647 0.08987 0.09585 0.10162 0.10580 0.11095 0.11382 0.12111 0.12204 0.12573 0.12863 0.12967 0.13966 0.14923 0.15358 0.15859 0.16396 0.16584 0.17567 0.18199 0.18533 0.18963 0.19656 0.20003 0.20205 0.20283 0.21345 0.22385 0.23081 0.23407 0.23705 0.24122 0.24274 0.25112 0.26063 0.27181 0.27445 0.28062 0.28368 0.28454 0.29619 0.30527 0.31140 0.31637 0.32004 0.32705 0.33455 0.34454 0.34729 0.35297 0.35842 0.36126 0.37155 0.37563 0.37766 0.37990 0.38338 0.39134 0.39591 0.40580 0.41139 0.41872 0.42301 0.42884 0.43368 0.44070 0.45110 0.46721 0.46892 0.48333 0.48808 0.50942 0.52571 0.53353 0.55150 0.55754 0.57664 0.57964 0.59864 0.60453 0.61242 0.62059 0.63970 0.64570 0.65103 0.67200 0.68656 0.69500 0.71001 0.72639 0.74191 0.74516 0.76249 0.77108 0.77685 0.79838 0.80448 0.81445 0.81865 0.83436 0.85200 0.85401 0.85662 0.86083 0.87216 0.88619 0.89685 0.90481 0.91582 0.92472 0.93916 0.94512 0.95764 0.96248 0.96711 0.97757 0.99085 1.00560 1.01558 1.04555 1.05317 1.05598 1.07340 1.07635 1.08309 1.09220 1.09721 1.09992 1.11996 1.15152 1.15482 1.17256 1.18405 1.18876 1.19861 1.22451 1.24033 1.28848 1.30893 1.34129 1.37356 1.38189 1.45550 1.50353 1.53397 1.56506 1.61295 1.66346 1.68532 1.72267 1.74866 1.80203 22.31523 22.39981 22.41476 22.47032 22.50094 22.54256 22.55302 22.55754 22.59771 22.60384 22.63243 22.64236 22.72393 31.35184 31.45581 31.48380 31.52663 31.57000 41.45015 41.48465 41.50156 41.53373 41.54150 41.56553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.238947 -0.419599 -0.465485 -0.426261 -0.267303 -0.224512 -0.163069 -0.099105 -0.412799 0.011955 -0.159865 -0.153186 -0.166260 -0.152904 -0.063728 -0.389389 -0.221980 -0.450091 -0.440695 0.229465 -0.354277 -0.346661 0.026815 0.136910 0.277246 0.282061 0.304319 0.248543 0.227531 0.215598 0.351576 0.357983 0.227180 0.232152 0.232847 0.230241 0.338397 0.242210 0.250936 0.225955 0.261298 0.358890 0.346007 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 O O O O O O N N N N N C C C C C C C C C C C C C -0.238947 -0.068023 -0.107502 -0.080255 -0.267303 -0.224512 -0.163069 -0.099105 -0.053910 0.011955 -0.159865 0.124060 0.115801 0.151415 0.184814 0.053740 0.116418 0.009242 0.022393 0.229465 0.138870 0.140592 0.026815 0.136910 0.00000 1.23318761e+00 -2.47757851e+00 4.12805764e-01 3.24685037e+02 -2.87424377e+01 2.09871038e+02 -1.27154432e+00 -6.31023631e+00 1.30202537e+02 -10.2357 -5.6255 -2.7290 -0.0008 -0.0006 0.0008 16.3010 19.6369 27.5337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5606 19.3264 27.5270 38.0738 45.8459 67.9919 79.2163 88.6255 93.8987 126.0595 137.5169 163.9670 178.3009 188.3105 193.7378 217.3538 232.0972 249.1265 258.7751 290.3002 304.7346 333.5513 351.6255 361.2637 364.9525 374.6415 386.0836 405.5350 423.1405 437.1879 469.9408 480.3762 525.8931 530.1096 568.2271 576.6005 635.9502 637.6956 671.4416 700.1387 722.4060 731.2900 751.2063 770.0838 781.5612 828.2404 850.8712 851.5771 867.8261 875.2665 894.0740 903.1051 922.2038 930.6597 950.2304 954.0595 967.1513 978.0542 993.3792 1003.4865 1027.7188 1046.7614 1052.6134 1088.0052 1102.2055 1105.6562 1123.5028 1134.0917 1152.9463 1154.5172 1181.4002 1192.2494 1201.2368 1205.9679 1208.3399 1217.7808 1246.1929 1247.5739 1256.9249 1272.3053 1289.8070 1298.6842 1301.8688 1308.3627 1316.8316 1328.2603 1330.3127 1343.0996 1349.0599 1356.9875 1365.2701 1367.9546 1371.7757 1385.5946 1396.9129 1432.2038 1469.1820 1473.9425 1476.2258 1483.5974 1492.6623 1599.3632 1628.8078 1655.5077 2976.6655 2983.6586 2988.0936 2995.0165 3011.9686 3015.9837 3028.3682 3049.5465 3079.0242 3081.6736 3085.5194 3087.6865 3089.5576 3096.8630 3123.1149 3518.5450 3537.7537 3563.4743 3580.6896 4.2028 5.4198 4.7195 3.8066 6.7209 5.4366 4.5808 4.2273 4.9455 5.8195 4.2787 5.6134 4.9275 4.5714 3.7897 6.9473 1.9043 5.2546 3.7533 1.5290 5.8169 2.7426 1.3933 1.5739 2.9701 8.1618 3.1423 5.7155 3.5632 5.5030 6.9861 5.5673 5.5993 7.2274 1.9017 7.7878 6.1165 5.4561 4.8876 3.0185 6.0894 4.7222 5.5486 2.8515 2.2563 2.1303 2.2784 2.0117 3.6672 3.9675 4.9433 2.5163 1.3558 3.1513 1.5568 2.4271 4.1912 1.8592 3.9847 5.8478 3.6801 1.9637 1.9478 3.2377 1.4887 1.6942 5.1762 1.1768 1.5835 1.4039 3.2313 2.1146 1.4308 1.9156 1.5612 1.3636 1.9342 1.5855 1.4354 1.6473 1.7604 1.4684 1.3554 1.2590 1.3927 2.0437 2.1005 1.2811 2.1077 1.2895 1.9481 1.3298 1.8725 3.5546 1.5892 1.5591 1.0880 1.0877 1.0861 1.0814 1.0898 5.1731 11.1717 6.0291 1.0678 1.0847 1.0633 1.0647 1.0646 1.0633 1.0866 1.0979 1.0964 1.1009 1.1007 1.0870 1.0880 1.1053 1.0959 1.0768 1.0661 1.0663 1.0665 0.0006 0.0012 0.0021 0.0033 0.0083 0.0148 0.0169 0.0196 0.0257 0.0545 0.0477 0.0889 0.0923 0.0955 0.0838 0.1934 0.0604 0.1921 0.1481 0.0759 0.3183 0.1798 0.1015 0.1210 0.2331 0.6749 0.2760 0.5538 0.3759 0.6197 0.9090 0.7569 0.9124 1.1966 0.3618 1.5255 1.4575 1.3073 1.2983 0.8718 1.8723 1.4879 1.8448 0.9963 0.8120 0.8610 0.9719 0.8595 1.6272 1.7908 2.3282 1.2092 0.6793 1.6081 0.8282 1.3016 2.3098 1.0478 2.3167 3.4695 2.2901 1.2677 1.2715 2.2581 1.0656 1.2202 3.8495 0.8917 1.2402 1.1025 2.6572 1.7710 1.2164 1.6414 1.3430 1.1915 1.7698 1.4540 1.3361 1.5711 1.7255 1.4591 1.3535 1.2698 1.4229 2.1244 2.1902 1.3616 2.2600 1.3990 2.1394 1.4661 2.0761 4.0208 1.8271 1.8843 1.3836 1.3923 1.3945 1.4023 1.4306 7.7964 17.4626 9.7356 5.5744 5.6895 5.5934 5.6267 5.6901 5.6984 5.8713 6.0159 6.1239 6.1596 6.1741 6.1060 6.1186 6.2457 6.2982 7.8541 7.8617 7.9776 8.0562 0.3620 0.6817 1.1893 0.3987 0.7209 1.3215 0.1346 1.0544 3.6745 1.7537 1.5086 9.8057 3.1240 1.9858 1.3830 6.3200 1.8481 10.8239 25.6705 174.1327 7.1737 76.0081 4.5595 115.7254 47.2676 10.2662 85.9908 6.6367 10.9126 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