Gaussian 09 GINC-KIMIK2078 CBGUSER 000266181 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2023999999997 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,25,26,15,16,17,18,9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOOOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s17;s18;s19;s20;s1;s2;s3s21;s4s22;s7;s8;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-796.inp" -scrdir="/scratch/" chk=000266181.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 000266181 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 11 23 12 24 17 25 18 26 13 14 9 15 27 10 16 28 11 14 12 13 13 14 17 29 30 18 31 32 19 20 21 33 22 34 25 35 26 36 37 38 39 40 41 42 43 44 1.389 1.4586 1.389 1.4586 1.4072 1.3991 1.4072 1.3991 1.2156 1.2156 1.3671 1.477 1.0288 1.3671 1.477 1.0288 1.3749 1.5454 1.3749 1.5454 1.4561 1.4561 1.4847 1.1189 1.1309 1.4847 1.1189 1.1309 1.3721 1.3721 1.4427 1.0727 1.4427 1.0727 1.3697 1.0733 1.3697 1.0733 1.0945 1.0954 1.0941 1.0941 1.0945 1.0954 1.0667 1.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 17 18 9 9 15 10 10 16 7 7 11 8 8 12 1 1 9 2 2 10 5 5 10 6 6 9 7 7 7 17 17 29 8 8 8 18 18 31 3 3 15 4 4 16 17 17 21 18 18 22 19 19 25 20 20 26 1 1 1 37 37 38 2 2 2 40 40 41 3 3 21 4 4 22 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 23 24 25 26 15 27 27 16 28 28 11 14 14 12 13 13 9 13 13 10 14 14 10 11 11 9 12 12 17 29 30 29 30 30 18 31 32 31 32 32 15 19 19 16 20 20 21 33 33 22 34 34 25 35 35 26 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 114.0724 114.0723 105.6888 105.6887 124.4942 117.3504 115.8343 124.4938 117.3506 115.8344 128.1497 112.5334 119.207 128.1494 112.5336 119.2071 120.344 116.0126 123.4389 120.344 116.0127 123.4389 117.4768 126.0045 116.5149 117.4769 126.0044 116.515 111.3409 108.1631 110.1698 110.2155 110.6537 106.1367 111.341 108.1631 110.1697 110.2155 110.6537 106.1366 114.7053 110.1462 135.1481 114.7053 110.1463 135.1481 106.8226 128.0711 125.1061 106.8225 128.0712 125.1061 106.8436 125.0857 128.0708 106.8436 125.0857 128.0708 101.8452 109.9402 109.7592 110.9516 111.7436 112.1247 109.7592 101.8452 109.94 111.7437 112.1246 110.9517 110.4987 113.1483 136.3529 110.4987 113.1482 136.3529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 11 11 11 24 24 12 12 12 25 25 17 17 26 26 18 18 15 15 27 27 9 9 9 27 27 27 16 16 28 28 10 10 10 28 28 28 7 7 14 14 7 7 11 11 8 8 13 13 8 8 12 12 1 1 9 9 2 2 10 10 7 7 29 29 30 30 8 8 31 31 32 32 3 3 15 15 4 4 16 16 17 17 33 33 18 18 34 34 19 19 35 35 20 20 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 23 23 23 12 12 24 24 24 17 17 25 25 18 18 26 26 9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 9 13 37 38 39 10 14 40 41 42 15 19 21 43 16 20 22 44 11 14 11 14 17 29 30 17 29 30 12 13 12 13 18 31 32 18 31 32 1 13 1 13 6 12 6 12 2 14 2 14 5 11 5 11 5 10 5 10 6 9 6 9 3 19 3 19 3 19 4 20 4 20 4 20 21 33 21 33 22 34 22 34 25 35 25 35 26 36 26 36 3 43 3 43 4 44 4 44 -114.2077 70.8115 -176.8258 -59.1318 64.6497 -114.2079 70.811 64.6494 -176.826 -59.132 179.9282 0.1069 -0.144 179.7582 179.9281 0.107 -0.1441 179.7581 12.3439 -171.5472 174.2765 -9.6146 100.1718 -138.5882 -22.9858 -62.0067 59.2333 174.8357 12.3441 -171.5473 174.2766 -9.6148 100.1718 -138.5881 -22.9857 -62.0065 59.2336 174.8359 1.7594 176.3527 -174.1227 0.4706 14.3434 -166.3188 -169.1617 10.176 1.7593 176.353 -174.1224 0.4713 14.3456 -166.3191 -169.1599 10.1754 -16.4663 164.2627 168.725 -10.546 -16.464 164.2623 168.727 -10.5466 -104.4807 75.2814 135.4854 -44.7525 18.3998 -161.8381 -104.4808 75.2812 135.4853 -44.7528 18.3997 -161.8384 -0.0332 -179.8829 -179.8029 0.3473 -0.0332 -179.883 -179.8028 0.3474 -0.0557 179.9326 179.7996 -0.212 -0.0558 179.9326 179.7997 -0.212 0.1253 -179.7444 -179.8626 0.2677 0.1253 -179.7444 -179.8625 0.2678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15189 LenP2D= 46931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.65D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00580 0.00673 0.00762 0.00786 0.00908 0.00916 0.00968 0.01048 0.01231 0.01366 0.01418 0.01537 0.01628 0.01715 0.01751 0.01813 0.01838 0.01867 0.01883 0.01884 0.01927 0.01996 0.02007 0.02078 0.02128 0.02152 0.02185 0.02319 0.02324 0.02464 0.04387 0.04620 0.05085 0.05146 0.06581 0.06619 0.09997 0.10016 0.10102 0.10159 0.10667 0.10704 0.13286 0.13294 0.14074 0.15854 0.15955 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16132 0.16430 0.21122 0.22016 0.22064 0.22189 0.22369 0.22598 0.23070 0.24027 0.24590 0.24773 0.24892 0.24953 0.24982 0.24993 0.24999 0.25000 0.25026 0.26047 0.26401 0.26864 0.27666 0.30485 0.30544 0.31615 0.31679 0.33197 0.34036 0.34161 0.34200 0.34247 0.34301 0.34306 0.34348 0.34751 0.34915 0.35110 0.36053 0.36381 0.36821 0.36851 0.36889 0.37134 0.37360 0.37376 0.37651 0.37681 0.38212 0.39720 0.41852 0.42006 0.42811 0.42961 0.43309 0.43442 0.44169 0.47439 0.47496 0.47786 0.47846 0.49246 0.50569 0.50672 0.51545 0.54563 0.62468 0.78818 0.97363 RFO step: Lambda=-4.95339434D-06. 1 2 3 0.00279049 0.00000769 0.00000000 0.00000242 0.00000128 0.00000128 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 R46 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 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 2.67308 2.80572 2.67309 2.80573 2.67656 2.65916 2.67656 2.65916 2.43497 2.43497 2.57515 2.78976 1.95654 2.57515 2.78976 1.95654 2.64484 2.90352 2.64484 2.90352 2.72381 2.72383 2.83697 2.08924 2.08184 2.83697 2.08924 2.08184 2.61966 2.61966 2.73953 2.05694 2.73953 2.05694 2.61373 2.05592 2.61373 2.05592 2.08041 2.08215 2.09074 2.09074 2.08042 2.08214 2.05247 2.05247 2.01973 2.01980 1.86207 1.86207 2.25498 1.95123 2.07241 2.25497 1.95125 2.07243 2.24137 1.93038 2.11110 2.24133 1.93040 2.11111 2.09227 2.09291 2.09400 2.09221 2.09298 2.09398 2.04323 2.16221 2.07768 2.04320 2.16225 2.07769 1.96881 1.89456 1.87916 1.88237 1.94013 1.89738 1.96881 1.89456 1.87916 1.88237 1.94012 1.89738 2.04037 1.90412 2.33870 2.04037 1.90412 2.33870 1.87561 2.19671 2.21086 1.87561 2.19671 2.21086 1.86373 2.21487 2.20457 1.86373 2.21487 2.20457 1.83300 1.91964 1.91906 1.92845 1.92154 1.93939 1.91905 1.83299 1.91965 1.92153 1.93939 1.92846 1.91921 2.01924 2.34473 1.91921 2.01924 2.34473 -2.17835 1.05927 -3.13272 -1.05749 1.08366 -2.17799 1.05976 1.08366 -3.13275 -1.05750 3.14016 -0.00145 0.00556 -3.13667 3.14016 -0.00144 0.00555 -3.13667 0.09684 -3.07277 3.13304 -0.03657 1.84264 -2.35552 -0.30444 -1.18732 0.89771 2.94878 0.09697 -3.07292 3.13338 -0.03652 1.84281 -2.35535 -0.30427 -1.18737 0.89765 2.94874 0.06113 3.10663 -3.04989 -0.00439 0.00715 3.13886 3.12315 -0.02832 0.06134 3.10672 -3.04935 -0.00398 0.00930 3.13872 3.12503 -0.02873 -0.07732 3.07733 -3.12278 0.03186 -0.07540 3.07680 -3.12073 0.03146 -1.26189 1.87973 2.92924 -0.21234 0.85085 -2.29073 -1.26188 1.87974 2.92925 -0.21232 0.85086 -2.29071 -0.00294 3.13894 3.13863 -0.00267 -0.00295 3.13894 3.13862 -0.00267 0.00628 -3.13975 -3.13561 0.00155 0.00628 -3.13975 -3.13561 0.00155 -0.00731 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0.00084 -0.00043 0.00050 0.00046 -0.00185 -0.00092 -0.00096 -0.00065 -0.00025 0.00030 0.00071 -0.00083 0.00011 0.00004 -0.00175 -0.00081 -0.00087 0.00031 -0.00147 0.00072 -0.00106 0.00447 0.00074 0.00412 0.00039 -0.00028 -0.00174 -0.00073 -0.00219 -0.00121 0.00114 -0.00084 0.00152 0.00098 -0.00156 0.00270 0.00016 -0.00411 -0.00011 -0.00272 0.00127 0.00430 0.00354 0.00357 0.00281 0.00351 0.00275 0.00425 0.00352 0.00352 0.00278 0.00346 0.00272 -0.00003 -0.00137 0.00069 -0.00066 -0.00001 -0.00137 0.00068 -0.00067 -0.00103 0.00022 0.00033 0.00158 -0.00103 0.00021 0.00034 0.00158 0.00171 0.00036 0.00047 -0.00088 0.00171 0.00036 0.00047 -0.00088 0.00026 0.00046 0.00023 0.00043 -0.00005 0.00011 -0.00005 0.00011 0.00064 0.00064 -0.00038 0.00002 0.00012 -0.00037 0.00002 0.00012 0.00041 0.00029 0.00041 0.00027 0.00006 0.00000 -0.00007 -0.00033 -0.00044 -0.00007 -0.00034 -0.00044 0.00022 0.00022 0.00022 0.00017 0.00022 0.00017 0.00016 0.00014 0.00016 0.00014 0.00006 0.00020 -0.00003 -0.00003 0.00006 0.00022 0.00022 0.00022 -0.00080 -0.00099 0.00029 0.00029 -0.00003 -0.00062 0.00081 0.00002 -0.00067 0.00078 -0.00001 0.00020 -0.00020 0.00008 0.00016 -0.00022 0.00034 -0.00041 -0.00004 0.00051 -0.00058 0.00000 0.00043 -0.00065 0.00024 0.00051 -0.00076 0.00021 0.00070 -0.00013 -0.00057 0.00036 -0.00064 0.00027 0.00071 -0.00012 -0.00058 0.00036 -0.00062 0.00025 -0.00014 -0.00013 0.00027 -0.00015 -0.00013 0.00027 -0.00002 -0.00031 0.00033 -0.00002 -0.00031 0.00033 0.00010 0.00035 -0.00044 0.00010 0.00035 -0.00044 0.00012 -0.00036 -0.00006 -0.00043 0.00007 0.00063 -0.00003 0.00014 -0.00040 0.00009 0.00063 -0.00047 -0.00022 0.00022 0.00000 -0.00022 0.00022 0.00000 0.00031 0.00160 0.00105 0.00043 0.00094 -0.00058 0.00034 0.00094 0.00112 0.00044 -0.00094 -0.00035 -0.00200 -0.00042 -0.00095 -0.00037 -0.00198 -0.00041 -0.00125 -0.00158 0.00070 0.00037 -0.00109 -0.00028 -0.00034 -0.00308 -0.00227 -0.00233 -0.00175 -0.00119 -0.00034 0.00022 -0.00155 -0.00074 -0.00082 -0.00297 -0.00216 -0.00224 0.00077 -0.00054 0.00112 -0.00019 0.00398 -0.00001 0.00368 -0.00030 0.00010 -0.00084 -0.00051 -0.00146 -0.00245 0.00044 -0.00194 0.00096 0.00173 -0.00138 0.00300 -0.00011 -0.00401 0.00025 -0.00313 0.00114 0.00353 0.00275 0.00301 0.00223 0.00282 0.00205 0.00348 0.00273 0.00295 0.00220 0.00278 0.00202 0.00244 -0.00010 0.00317 0.00064 0.00245 -0.00009 0.00316 0.00062 -0.00362 -0.00109 -0.00106 0.00146 -0.00362 -0.00110 -0.00105 0.00146 0.00346 0.00147 0.00095 -0.00103 0.00345 0.00146 0.00095 -0.00103 2.67334 2.80618 2.67332 2.80616 2.67651 2.65927 2.67651 2.65927 2.43561 2.43561 2.57477 2.78978 1.95666 2.57477 2.78978 1.95666 2.64525 2.90381 2.64525 2.90380 2.72387 2.72383 2.83690 2.08890 2.08140 2.83690 2.08890 2.08140 2.61988 2.61988 2.73975 2.05710 2.73976 2.05710 2.61389 2.05606 2.61389 2.05606 2.08048 2.08235 2.09071 2.09071 2.08047 2.08236 2.05269 2.05269 2.01893 2.01881 1.86236 1.86236 2.25496 1.95061 2.07322 2.25498 1.95058 2.07320 2.24136 1.93058 2.11090 2.24141 1.93056 2.11089 2.09261 2.09250 2.09396 2.09272 2.09239 2.09398 2.04366 2.16156 2.07792 2.04371 2.16149 2.07790 1.96951 1.89443 1.87858 1.88273 1.93950 1.89765 1.96951 1.89444 1.87858 1.88273 1.93951 1.89764 2.04023 1.90399 2.33897 2.04022 1.90399 2.33897 1.87559 2.19641 2.21119 1.87559 2.19641 2.21119 1.86384 2.21522 2.20413 1.86384 2.21522 2.20413 1.83312 1.91927 1.91900 1.92802 1.92161 1.94002 1.91902 1.83314 1.91925 1.92162 1.94002 1.92799 1.91899 2.01946 2.34473 1.91899 2.01946 2.34473 -2.17804 1.06087 -3.13167 -1.05707 1.08460 -2.17857 1.06009 1.08460 -3.13163 -1.05706 3.13921 -0.00181 0.00356 -3.13709 3.13922 -0.00182 0.00357 -3.13708 0.09558 -3.07435 3.13373 -0.03620 1.84155 -2.35580 -0.30478 -1.19040 0.89544 2.94646 0.09522 -3.07412 3.13304 -0.03630 1.84126 -2.35609 -0.30508 -1.19034 0.89550 2.94650 0.06190 3.10609 -3.04877 -0.00458 0.01113 3.13885 3.12684 -0.02862 0.06145 3.10588 -3.04987 -0.00544 0.00684 3.13916 3.12309 -0.02777 -0.07559 3.07595 -3.11978 0.03175 -0.07941 3.07705 -3.12386 0.03260 -1.25836 1.88248 2.93225 -0.21010 0.85367 -2.28868 -1.25839 1.88247 2.93220 -0.21012 0.85364 -2.28869 -0.00051 3.13885 -3.14139 -0.00203 -0.00050 3.13885 -3.14140 -0.00205 0.00266 -3.14084 -3.13667 0.00301 0.00266 -3.14085 -3.13666 0.00301 -0.00385 3.13655 3.13964 -0.00314 -0.00386 3.13655 3.13964 -0.00314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000112 0.009854 0.002790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.266324e-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 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 15 15 15 16 16 16 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 11 23 12 24 17 25 18 26 13 14 9 15 27 10 16 28 11 14 12 13 13 14 17 29 30 18 31 32 19 20 21 33 22 34 25 35 26 36 37 38 39 40 41 42 43 44 1.4145 1.4847 1.4145 1.4847 1.4164 1.4072 1.4164 1.4072 1.2885 1.2885 1.3627 1.4763 1.0354 1.3627 1.4763 1.0354 1.3996 1.5365 1.3996 1.5365 1.4414 1.4414 1.5013 1.1056 1.1017 1.5013 1.1056 1.1017 1.3863 1.3863 1.4497 1.0885 1.4497 1.0885 1.3831 1.0879 1.3831 1.0879 1.1009 1.1018 1.1064 1.1064 1.1009 1.1018 1.0861 1.0861 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 12 17 18 9 9 15 10 10 16 7 7 11 8 8 12 1 1 9 2 2 10 5 5 10 6 6 9 7 7 7 17 17 29 8 8 8 18 18 31 3 3 15 4 4 16 17 17 21 18 18 22 19 19 25 20 20 26 1 1 1 37 37 38 2 2 2 40 40 41 3 3 21 4 4 22 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 23 24 25 26 15 27 27 16 28 28 11 14 14 12 13 13 9 13 13 10 14 14 10 11 11 9 12 12 17 29 30 29 30 30 18 31 32 31 32 32 15 19 19 16 20 20 21 33 33 22 34 34 25 35 35 26 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 115.7221 115.7258 106.6889 106.6888 129.2011 111.7973 118.7404 129.2001 111.7984 118.7413 128.421 110.6025 120.9573 128.4189 110.6036 120.9578 119.8785 119.9149 119.9773 119.8748 119.9188 119.9764 117.0685 123.8853 119.0423 117.0668 123.8877 119.0429 112.8043 108.5503 107.6678 107.8518 111.1614 108.7118 112.8044 108.55 107.6682 107.8516 111.1609 108.7121 116.9045 109.0979 133.9976 116.9046 109.0979 133.9975 107.4648 125.8624 126.6728 107.4648 125.8624 126.6728 106.7841 126.9026 126.3127 106.7841 126.9026 126.3127 105.0232 109.987 109.9543 110.4919 110.096 111.1188 109.9537 105.0227 109.9878 110.0955 111.1189 110.4926 109.9627 115.6942 134.3431 109.9627 115.6941 134.3431 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 23 23 11 11 11 24 24 12 12 12 25 25 17 17 26 26 18 18 15 15 27 27 9 9 9 27 27 27 16 16 28 28 10 10 10 28 28 28 7 7 14 14 7 7 11 11 8 8 13 13 8 8 12 12 1 1 9 9 2 2 10 10 7 7 29 29 30 30 8 8 31 31 32 32 3 3 15 15 4 4 16 16 17 17 33 33 18 18 34 34 19 19 35 35 20 20 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 23 23 23 12 12 24 24 24 17 17 25 25 18 18 26 26 9 9 9 9 15 15 15 15 15 15 10 10 10 10 16 16 16 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 9 13 37 38 39 10 14 40 41 42 15 19 21 43 16 20 22 44 11 14 11 14 17 29 30 17 29 30 12 13 12 13 18 31 32 18 31 32 1 13 1 13 6 12 6 12 2 14 2 14 5 11 5 11 5 10 5 10 6 9 6 9 3 19 3 19 3 19 4 20 4 20 4 20 21 33 21 33 22 34 22 34 25 35 25 35 26 36 26 36 3 43 3 43 4 44 4 -124.8105 60.6917 -179.4917 -60.5899 62.0893 -124.7899 60.7195 62.0891 -179.4931 -60.5904 179.9177 -0.0832 0.3184 -179.7177 179.9182 -0.0828 0.3181 -179.718 5.5484 -176.0566 179.5097 -2.0953 105.5756 -134.9612 -17.4432 -68.0283 51.4349 168.9529 5.5561 -176.0655 179.5294 -2.0922 105.5854 -134.9516 -17.4332 -68.0311 51.4318 168.9503 3.5025 177.9968 -174.7456 -0.2512 0.4097 179.8435 178.9434 -1.6228 3.5147 178.0021 -174.7151 -0.2278 0.5326 179.8355 179.0511 -1.646 -4.4299 176.3178 -178.9222 1.8255 -4.32 176.2874 -178.8049 1.8025 -72.3007 107.7005 167.8328 -12.166 48.7498 -131.249 -72.3001 107.7011 167.8337 -12.165 48.7507 -131.248 -0.1686 179.8482 -180.1697 -0.1529 -0.1689 179.8481 -180.1701 -0.1531 0.3598 -179.8944 -179.6571 0.0886 0.3599 -179.8942 -179.6572 0.0886 -0.4187 179.6268 179.8336 -0.1209 -0.4186 179.6269 179.8337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 340.2023999999997 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2.064892 8.256030 3.990939 6.757817 3.880013 6.290792 4.656264 5.538802 4.367395 6.228508 3.338895 5.790735 4.041846 7.747920 4.120320 8.261438 4.502008 9.059653 5.711924 9.545948 6.019846 8.394376 1.100909 9.067523 5.088971 5.859405 5.678542 8.268588 8.184758 4.906568 3.130892 9.446240 6.501808 10.315248 7.007090 9.432284 8.343544 8.212008 1.809155 0.000000 6.543750 2.129977 6.675860 4.651077 6.325826 2.331361 4.760181 4.827468 4.250664 4.046292 5.205864 2.743644 5.169039 2.803117 6.180868 4.839852 6.589947 5.322497 7.304148 6.642757 7.815760 6.897961 7.357398 1.101821 7.441058 5.804143 4.219413 5.785488 6.683677 6.748751 5.760770 4.012754 7.665808 7.492993 8.570326 7.916328 8.343808 7.519964 7.074900 1.821128 1.809786 0.000000 5.489551 8.453389 2.117797 8.898177 7.326495 6.726130 5.126731 8.536613 5.583794 7.494675 5.759540 7.371248 6.749311 6.495748 4.574222 9.626851 3.267208 9.697317 3.353221 10.621410 2.278751 10.481328 5.038836 8.294999 1.086122 9.447273 5.492732 8.609951 5.372762 4.784887 10.577382 9.693254 4.390262 11.440883 2.788340 11.191484 5.266800 5.838627 4.029380 7.881884 9.357523 7.823016 0.000000 8.453262 5.490346 8.898396 2.117797 6.724695 7.328382 8.537043 5.126735 7.495080 5.583932 7.371435 5.759935 6.495979 6.749655 9.627251 4.574223 9.697577 3.267207 10.621564 3.353220 10.481367 2.278751 8.294294 5.039261 9.447339 1.086122 8.610307 5.492778 10.577793 9.693719 5.372760 4.784883 11.441042 4.390261 11.191438 2.788341 9.356716 7.822409 7.880774 4.029510 5.267616 5.838642 9.134726 0.000000 0.3498296 0.0993373 0.0959463 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15091 LenP2D= 46311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.63D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1255.50441712834 -1255.60412735317 -0.099710224828 -1255.69284012232 -0.088712769155 -1255.16585194752 0.526988174800 -1255.82173335178 -0.655881404251 -1255.86347692687 -0.041743575091 -1255.86625085530 -0.002773928429 -1255.86672681644 -0.000475961141 -1255.86674695815 -0.000020141715 -1255.86675546543 -0.000008507277 -1255.86693926624 -0.000183800812 -1255.86694670430 -0.000007438057 -1255.86694268064 0.000004023659 -1255.86694689929 -0.000004218653 -1255.86694708201 -0.000000182717 -1255.86694708377 -0.000000001763 -1255.86694708421 -0.000000000440 -1255.86694708437 -0.000000000161 -1255.86694708437 0.000000000005 -1255.86694708 19 1.251420232630e+03 -7.576917291684e+03 2.749515655965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. -6.37998878e-06 1.64645264e-04 1.15233987e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006666227 0.005668929 -0.009729019 -0.006665765 -0.005672487 -0.009728393 0.002727968 -0.004304908 0.001902428 -0.002728137 0.004305277 0.001901145 -0.016413324 0.087127752 0.008931486 0.016412854 -0.087124598 0.008957564 0.003211405 0.009572586 0.000998506 -0.003210925 -0.009571309 0.001001245 -0.010478336 -0.017821702 -0.004919733 0.010478885 0.017821962 -0.004926346 -0.007693416 0.007683095 -0.002248219 0.007694870 -0.007684579 -0.002243862 0.005338632 -0.092166249 -0.007277960 -0.005338816 0.092162610 -0.007308822 0.008330245 0.005953458 -0.020505614 -0.008332044 -0.005958985 -0.020504332 -0.002466365 0.007303375 -0.012617331 0.002467329 -0.007307317 -0.012615660 0.003327212 0.001920111 0.007578334 -0.003327514 -0.001917349 0.007579500 0.000403351 -0.005549912 -0.002123330 -0.000404187 0.005550279 -0.002124522 0.003233620 0.011058840 -0.002154122 -0.003232895 -0.011059924 -0.002150916 -0.002261768 0.006817389 0.001905163 0.002261941 -0.006817213 0.001907237 -0.008116008 0.000969994 -0.000542376 0.008115931 -0.000970468 -0.000541928 -0.003858048 0.000049957 0.006338326 -0.001380623 -0.020059807 0.004748328 0.003858209 -0.000048125 0.006338962 0.001380268 0.020061755 0.004742311 0.001056705 -0.009421365 -0.006409835 -0.001056765 0.009419606 -0.006412868 0.005472330 -0.003156733 0.009024235 -0.005472017 0.003158958 0.009022605 0.004558580 0.006609147 0.006363763 -0.002146606 0.003597208 0.002140488 0.002868449 -0.000053927 0.005409580 -0.002868851 0.000055399 0.005409738 -0.004558908 -0.006607533 0.006365710 0.002146416 -0.003596942 0.002141774 0.003232498 0.007791537 0.013187082 -0.003232609 -0.007787793 0.013189680 0.092166249 0.017254906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1255.90402328216 -1255.90532846647 -0.001305184314 -1255.90521548470 0.000112981777 -1255.90534077611 -0.000125291411 -1255.90534501572 -0.000004239615 -1255.90546749071 -0.000122474986 -1255.90546988054 -0.000002389836 -1255.90545340795 0.000016472597 -1255.90547113018 -0.000017722237 -1255.90547228324 -0.000001153052 -1255.90547229863 -0.000000015390 -1255.90547230025 -0.000000001626 -1255.90547230048 -0.000000000222 -1255.90547230055 -0.000000000070 -1255.90547230049 0.000000000055 -1255.90547230 15 1.250164718701e+03 -7.506011255034e+03 2.714890111737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833948 -18.833945 -18.776131 -18.776118 -18.748541 -18.748539 -14.039794 -14.039787 -9.984973 -9.984946 -9.969877 -9.969849 -9.966455 -9.966454 -9.959939 -9.959937 -9.952456 -9.952454 -9.952191 -9.952166 -9.926997 -9.926953 -9.916888 -9.916887 -9.916674 -9.916674 -1.020738 -1.020736 -0.959412 -0.953003 -0.936159 -0.930586 -0.873025 -0.870724 -0.756258 -0.739355 -0.737037 -0.724130 -0.709092 -0.680150 -0.652135 -0.644809 -0.624070 -0.599510 -0.597757 -0.556653 -0.550720 -0.547745 -0.531794 -0.522092 -0.504643 -0.497288 -0.482608 -0.482223 -0.467265 -0.466099 -0.451246 -0.442221 -0.420156 -0.416478 -0.408858 -0.404791 -0.404633 -0.395423 -0.390377 -0.390216 -0.386594 -0.384189 -0.375549 -0.374155 -0.372332 -0.363768 -0.363765 -0.359682 -0.355078 -0.351307 -0.340674 -0.335519 -0.325293 -0.324688 -0.313475 -0.291397 -0.281484 -0.277622 -0.256264 -0.256232 -0.238926 -0.235227 -0.215313 -0.213749 -0.208217 -0.207003 -0.193682 -0.165893 -0.123152 -0.045647 -0.043485 -0.010446 -0.006143 0.014638 0.014736 0.042550 0.044088 0.064398 0.065807 0.085770 0.088491 0.092844 0.096357 0.104236 0.108736 0.111739 0.119641 0.122398 0.123185 0.126267 0.132502 0.132898 0.138293 0.141996 0.148253 0.149734 0.153937 0.161534 0.166641 0.167531 0.168815 0.171246 0.181405 0.182451 0.198342 0.201424 0.210160 0.216779 0.221474 0.222416 0.230872 0.233431 0.247032 0.255081 0.259788 0.262425 0.268461 0.274140 0.278229 0.282343 0.284576 0.287453 0.288132 0.291583 0.296308 0.304276 0.310006 0.312060 0.312468 0.317640 0.328218 0.333362 0.335054 0.337907 0.345769 0.346549 0.350417 0.352199 0.359224 0.363751 0.364642 0.377391 0.383872 0.384642 0.394083 0.402737 0.403861 0.406856 0.415193 0.424365 0.425321 0.427496 0.429443 0.434392 0.445334 0.449796 0.460236 0.464389 0.473716 0.479035 0.502170 0.512390 0.526034 0.539787 0.541178 0.555747 0.560137 0.576660 0.577521 0.589302 0.594937 0.599004 0.621359 0.630672 0.635828 0.638819 0.654536 0.675650 0.716930 0.719016 0.722621 0.733311 0.744480 0.746737 0.762943 0.765480 0.780808 0.792563 0.807436 0.813615 0.835289 0.844926 0.853986 0.865369 0.865515 0.873536 0.877012 0.902713 0.902797 0.905365 0.905878 0.933970 0.936336 0.950762 0.960553 0.978154 0.987789 1.005253 1.021164 1.034182 1.036941 1.075248 1.076518 1.093485 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-0.01083 0.02996 -0.03350 -0.01694 -0.00518 0.00131 0.00484 -0.04118 -0.04074 -0.00199 -0.00554 -0.00722 0.00539 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85943 0.93934 0.91676 1.17010 1.09854 1.15744 0.37733 0.27589 0.38801 1.13233 0.85943 0.93934 0.91677 1.17009 1.09869 1.15729 0.37730 0.27598 0.38792 1.13240 0.85926 0.95814 0.89555 1.20861 1.20225 1.00511 0.39821 0.40594 0.17304 1.13240 0.85926 0.95814 0.89554 1.20861 1.20228 1.00508 0.39820 0.40600 0.17301 1.13252 0.85918 0.96952 0.88621 1.29511 1.05559 1.01514 0.43129 0.24151 0.39036 1.13252 0.85918 0.96953 0.88620 1.29511 1.05561 1.01511 0.43118 0.24151 0.39032 1.15913 0.83111 0.82226 0.74330 0.95133 1.01386 1.14168 0.04923 0.18419 0.45356 1.15913 0.83111 0.82225 0.74329 0.95133 1.01387 1.14169 0.04923 0.18422 0.45356 1.17440 0.81383 0.76443 0.40036 0.85395 0.93753 0.77019 -0.06972 -0.06203 0.19081 1.17440 0.81383 0.76443 0.40035 0.85395 0.93752 0.77019 -0.06978 -0.06204 0.19080 1.17425 0.81402 0.74987 0.31124 0.82913 0.84310 0.91773 0.08031 -0.08574 0.23952 1.17425 0.81402 0.74987 0.31126 0.82912 0.84309 0.91775 0.08033 -0.08580 0.23951 1.17452 0.81377 0.78081 0.36812 0.92492 0.84676 0.73319 0.10418 0.08526 0.20953 1.17452 0.81377 0.78080 0.36815 0.92492 0.84677 0.73318 0.10469 0.08532 0.20955 1.17422 0.81419 0.72666 0.72407 0.79368 0.98247 0.89988 0.07862 0.22181 0.12582 1.17422 0.81419 0.72666 0.72408 0.79369 0.98246 0.89988 0.07862 0.22179 0.12586 1.17446 0.81406 0.77166 0.31282 0.87850 0.82941 0.81138 0.06323 0.08831 -0.13660 1.17446 0.81406 0.77167 0.31281 0.87850 0.82950 0.81128 0.06319 0.08837 -0.13663 1.17434 0.81422 0.74958 0.53117 0.87269 0.86608 0.89555 0.18517 0.23053 0.09692 1.17434 0.81422 0.74958 0.53117 0.87270 0.86603 0.89559 0.18516 0.23050 0.09696 1.17437 0.81427 0.75533 0.47702 0.87827 0.85194 0.89625 0.18087 0.16329 0.05894 1.17437 0.81427 0.75533 0.47702 0.87828 0.85194 0.89624 0.18087 0.16339 0.05884 1.17438 0.81429 0.74748 0.69592 0.98465 0.82839 0.81176 0.21019 0.12925 0.12930 1.17438 0.81429 0.74748 0.69592 0.98459 0.82852 0.81169 0.21019 0.12927 0.12926 1.17447 0.81416 0.77350 0.45648 0.83450 0.88557 0.82024 0.13910 0.17447 0.09424 1.17447 0.81416 0.77350 0.45648 0.83449 0.88549 0.82033 0.13908 0.17447 0.09425 0.47443 0.18583 0.47443 0.18583 0.51008 0.24367 0.49906 0.20449 0.51008 0.24367 0.49906 0.20448 0.51128 0.22798 0.51128 0.22798 0.51027 0.23513 0.51027 0.23513 0.51479 0.26139 0.50779 0.22256 0.51183 0.26249 0.51183 0.26245 0.51479 0.26138 0.50782 0.22262 0.51039 0.23058 0.51039 0.23058 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 44 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.315160 -0.315139 -0.238503 -0.238521 -0.276432 -0.276267 -0.349655 -0.349673 0.226248 0.226339 0.126578 0.126603 -0.041054 -0.041671 -0.541416 -0.541445 0.392770 0.392805 -0.416249 -0.416254 -0.250551 -0.250549 -0.525615 -0.525594 -0.166731 -0.166729 0.339739 0.339742 0.246252 0.296454 0.246248 0.296462 0.260737 0.260735 0.254594 0.254594 0.223817 0.269643 0.225680 0.225720 0.223835 0.269564 0.259025 0.259024 0.00000 -4.27663735e-04 4.80291026e-05 1.37585932e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 0.0001 3.4971 3.4971 -111.4002 -156.6113 -143.0399 -11.0746 0.0048 -0.0090 25.6169 -19.5941 -6.0228 -11.0746 0.0048 -0.0090 -0.0299 0.0116 37.5766 -0.0100 -0.0127 25.9274 -0.0098 0.0343 18.6115 11.8489 -10577.3820 -2307.1056 -1587.2072 -203.4341 0.0889 559.2256 -0.2490 -0.0117 -0.1146 -2064.5211 -1855.8176 -723.0208 0.0024 -0.0101 102.0687 0 -1255.9054723 4.129E-9 1.482E-4 19.045548,-14.5677668,-4.4777812,-8.2337074,0.0035517,-0.0066642 C01 [X(C18H18N2O6)] -0.0004277 0.000048 1.3758593 @ 0.000044207 0.000028614 -0.000282746 -0.000040768 -0.000039922 -0.000282808 0.000006309 -0.000051634 -0.000079805 -0.000007042 0.000049772 -0.000081822 0.000085647 0.000538047 -0.000025296 -0.000116228 -0.000539382 0.000114274 -0.000124764 0.000236526 0.000013421 0.000125025 -0.000235029 -0.000017157 0.000392459 -0.000231613 0.000007484 -0.000388846 0.000243222 -0.000055743 0.000067966 0.000064449 0.000138450 -0.000060051 -0.000065313 0.000223374 -0.000030783 -0.000339523 0.000013963 0.000018701 0.000321621 -0.000284288 0.000048861 0.000011082 -0.000045086 -0.000053211 -0.000004904 -0.000036974 -0.000065411 0.000130890 -0.000158641 0.000065057 -0.000126165 -0.000159128 0.000267733 0.000166058 0.000035845 -0.000266858 -0.000167381 0.000035541 -0.000197677 -0.000321649 0.000026037 0.000198031 0.000320550 0.000026179 0.000031656 -0.000006663 0.000287023 -0.000018744 0.000030326 0.000276174 0.000075813 0.000193997 0.000028342 -0.000076582 -0.000193476 0.000030394 -0.000127255 0.000002212 -0.000044453 0.000128629 -0.000002730 -0.000020802 -0.000124122 0.000043226 0.000060386 -0.000007872 -0.000208902 0.000078011 0.000122718 -0.000045046 0.000060788 0.000008844 0.000213198 0.000072918 0.000058567 -0.000014814 -0.000093962 -0.000058317 0.000014956 -0.000093895 0.000026677 -0.000012220 0.000098069 -0.000026491 0.000012220 0.000098178 -0.000014527 0.000087646 0.000015064 -0.000051853 0.000085156 -0.000076359 0.000037172 -0.000002970 -0.000021836 -0.000034754 0.000002027 -0.000019854 0.000021579 -0.000093441 0.000015071 0.000060336 -0.000093419 -0.000080666 -0.000008437 0.000071888 0.000103091 0.000008604 -0.000071490 0.000103243 340.2023999999997 AuxInfo=1/0/N:23,24,21,22,19,20,25,26,15,16,17,18,9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOOOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s17;s18;s19;s20;s1;s2;s3s21;s4s22;s7;s8;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000266181 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,25,26,15,16,17,18,9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOOOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s17;s18;s19;s20;s1;s2;s3s21;s4s22;s7;s8;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9313.inp" -scrdir="/scratch/" chk=000266181-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 000266181 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000532 0.000151 0.045788 0.020004 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.474546e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.0509294900 296 696 296 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 340.2023999999997 AuxInfo=1/0/N:23,24,21,22,19,20,25,26,15,16,17,18,9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOOOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s17;s18;s19;s20;s1;s2;s3s21;s4s22;s7;s8;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.779587 0.000000 3.689538 7.064552 0.000000 7.064438 3.690138 8.179258 0.000000 2.870851 4.846814 5.911599 5.131530 0.000000 4.846789 2.870929 5.132547 5.912859 5.481939 0.000000 2.956194 4.857196 3.125690 7.205673 4.884292 2.605475 0.000000 4.857160 2.956082 7.205423 3.125688 2.605548 4.884273 5.588977 0.000000 2.435619 3.868183 3.707645 6.025053 3.658091 2.413047 1.362711 4.235296 0.000000 3.868149 2.435578 6.024800 3.707746 2.413072 3.658095 4.235296 1.362708 2.889836 0.000000 1.414533 4.369320 3.976913 5.865664 2.410155 3.686740 2.487222 3.715500 1.399589 2.566818 0.000000 4.369332 1.414539 5.865559 3.977199 3.686774 2.410195 3.715506 2.487195 2.566835 1.399587 2.956978 0.000000 2.472266 3.851949 5.189205 4.833737 1.288531 4.195608 3.763502 2.385653 2.460156 1.536479 1.441377 2.555780 0.000000 3.851985 2.472332 4.833577 5.189424 4.195638 1.288532 2.385635 3.763491 1.536474 2.460156 2.555770 1.441391 2.910968 0.000000 2.939647 6.303049 2.486818 8.405829 5.505267 4.044324 1.476278 6.713462 2.565033 5.405708 3.167750 5.095323 4.600263 3.834774 0.000000 6.303006 2.939494 8.405597 2.486818 4.044365 5.505257 6.713430 1.476278 5.405686 2.565020 5.095304 3.167690 3.834791 4.600219 7.951941 0.000000 3.826797 7.048715 1.416374 8.773083 6.330645 4.717703 2.480156 7.527598 3.512591 6.238722 4.092098 5.890628 5.467732 4.640010 1.501261 8.722747 0.000000 7.048646 3.827016 8.773012 1.416374 4.717133 6.331283 7.527730 2.480158 6.238860 3.512651 5.890696 4.092223 4.640127 5.467830 8.722894 1.501261 9.289721 0.000000 5.200338 8.059825 2.283126 9.838670 7.706962 5.524014 3.590449 8.801597 4.751037 7.496349 5.454932 7.013734 6.818823 5.698270 2.658335 9.932914 1.386262 10.457977 0.000000 8.059772 5.200532 9.838691 2.283126 5.523384 7.707658 8.801773 3.590455 7.496523 4.751104 7.013837 5.455061 5.698416 6.818939 9.933118 2.658334 10.458051 1.386262 11.639626 0.000000 5.840822 8.675940 2.285194 9.974253 8.173575 6.338780 4.588300 9.288310 5.545791 8.053809 6.111328 7.644650 7.372418 6.447577 3.777426 10.389355 2.286837 10.721221 1.449697 11.820161 0.000000 8.675863 5.841259 9.974398 2.285196 6.337742 8.174771 9.288610 4.588307 8.054095 5.545896 7.644807 6.111573 6.447778 7.372636 10.389668 3.777426 10.721407 2.286838 11.820260 1.449698 11.835965 0.000000 1.484724 6.626276 3.692238 7.169424 3.020807 5.923007 4.081672 5.297328 3.565321 4.526282 2.455259 5.230546 3.070805 4.889181 3.873401 6.736858 4.297810 7.217131 5.603174 8.055904 5.905554 8.523577 0.000000 6.626556 1.484729 7.170126 3.692262 5.922670 3.022174 5.297909 4.081277 4.526754 3.565202 5.230830 2.455319 4.889290 3.071189 6.737461 3.872696 7.217796 4.297411 8.056566 5.602790 8.524264 5.905458 7.357860 0.000000 5.064868 8.102982 1.407164 9.000579 7.182203 6.103407 4.340403 8.384933 5.005049 7.236152 5.342568 7.002556 6.487880 5.970767 3.669762 9.510034 2.265159 9.739622 2.274354 10.762469 1.383128 10.740683 4.886208 8.003877 0.000000 8.102875 5.065508 9.000725 1.407166 6.102171 7.183725 8.385282 4.340407 7.236487 5.005171 7.002718 5.342894 5.970977 6.488157 9.510370 3.669762 9.739815 2.265159 10.762565 2.274353 10.740667 1.383127 8.003172 4.886363 9.693512 0.000000 3.969930 4.683395 3.656435 7.318650 5.651781 2.015601 1.035359 5.960207 1.994178 4.601788 3.329112 3.777122 4.444230 2.337389 2.172850 6.919786 2.886573 7.731591 3.687762 9.057236 4.718261 9.501169 5.075355 4.927502 4.668194 8.517449 0.000000 4.683369 3.969824 7.318466 3.656467 2.015674 5.651780 5.960245 1.035359 4.601819 1.994188 3.777150 3.329107 2.337434 4.444243 6.919868 2.172859 7.731524 2.886606 9.057133 3.687803 9.500948 4.718311 4.926929 5.075061 8.517175 4.668240 6.477291 0.000000 3.755848 6.866463 3.384861 9.284786 6.334439 4.426068 2.107175 7.477952 3.318179 6.161349 4.015002 5.749309 5.422139 4.425263 1.105578 8.682425 2.119836 9.556526 2.812055 10.801868 4.161679 11.318522 4.796387 7.321181 4.377932 10.442388 2.479099 7.720503 0.000000 2.109649 6.553482 2.718565 8.416227 4.898175 4.663747 2.092903 6.478086 2.690940 5.260604 2.774926 5.235710 4.193616 4.168775 1.101661 7.822648 2.159058 8.606485 3.404617 9.743742 4.352194 10.264638 3.022825 7.160489 4.014485 9.497823 3.020856 6.525862 1.793719 0.000000 6.866446 3.755461 9.284521 3.384862 4.426506 6.334047 7.477838 2.107173 6.161246 3.318128 5.749257 4.014838 4.425234 5.422017 8.682363 1.105579 9.556337 2.119835 10.801633 2.812050 11.318190 4.161675 7.320613 4.795506 10.442035 4.377930 7.720345 2.479090 9.360705 8.477280 0.000000 6.553436 2.109389 8.415926 2.718563 4.663891 4.898011 6.477987 2.092909 5.260523 2.690908 5.235652 2.774803 4.168758 4.193517 7.822576 1.101661 8.606262 2.159052 9.743457 3.404607 10.264246 4.352184 7.159915 3.021865 9.497416 4.014479 6.525713 3.020863 8.477271 7.834131 1.793723 0.000000 5.874717 8.500918 3.334333 10.581887 8.439204 5.796315 3.991242 9.454204 5.282395 8.115745 6.107194 7.527111 7.499287 6.138695 3.073134 10.556859 2.207826 11.173215 1.088484 12.402180 2.274047 12.634555 6.442202 8.498062 3.327724 11.566077 3.917469 9.760433 2.819879 3.907894 11.398258 10.288911 0.000000 8.500891 5.874741 10.581884 3.334333 5.795966 8.439610 9.454322 3.991248 8.115862 5.282437 7.527196 6.107248 6.138814 7.499346 10.557023 3.073131 11.173263 2.207825 12.402162 1.088483 12.634447 2.274046 8.497435 6.441667 11.565969 3.327722 9.760481 3.917505 11.398457 10.289157 2.819870 3.907882 13.154009 0.000000 6.921994 9.582789 3.335561 10.818790 9.233208 7.207470 5.605308 10.298859 6.590020 9.071862 7.189602 8.613973 8.433676 7.413073 4.807577 11.358991 3.339424 11.635734 2.275813 12.720515 1.087946 12.660725 6.933813 9.323807 2.208821 11.525835 5.638600 10.529273 5.081419 5.405038 12.311698 11.208026 2.753055 13.565408 0.000000 9.582717 6.922436 10.819004 3.335562 7.206372 9.234485 10.299196 5.605315 9.072178 6.590129 8.614151 7.189856 7.413289 8.433911 11.359348 4.807575 11.635977 3.339423 12.720671 2.275811 12.660792 1.087945 9.323127 6.933748 11.525927 2.208821 10.529526 5.638652 12.312068 11.208464 5.081412 5.405025 13.565567 2.753054 13.456985 0.000000 2.064894 7.635815 3.990618 8.255325 3.879040 6.758092 4.656653 6.290333 4.367522 5.538449 3.338858 6.228321 4.041546 5.790705 4.120998 7.747432 4.502277 8.260816 5.712209 9.059001 6.019735 9.545208 1.100908 8.394452 5.088505 9.066755 5.678877 5.858930 4.907536 3.131804 8.268159 8.184319 6.502325 9.445641 7.006951 10.314487 0.000000 2.129966 6.543321 4.651309 6.675158 2.329568 6.326043 4.827760 4.759442 4.046340 4.250066 2.743557 5.205469 2.802640 5.168840 4.840439 6.180122 5.322947 6.589210 6.643206 7.303436 6.898254 7.815093 1.101826 7.357233 5.804295 7.440402 5.785680 4.218667 5.761470 4.013528 6.682928 6.748032 7.493525 7.665102 7.916601 8.569691 1.809781 0.000000 2.132990 6.621195 2.920401 6.978436 3.607029 5.767447 3.976628 5.558736 3.581803 4.720463 2.756161 5.262675 3.454114 4.836172 3.761300 6.920810 3.818929 7.239890 5.050102 8.092184 5.138878 8.382970 1.106372 7.139393 3.994758 7.729791 4.888018 5.299674 4.792840 3.134275 7.633821 7.288455 5.994108 8.651698 6.133374 9.161687 1.809161 1.821131 0.000000 6.621581 2.132987 6.979532 2.919913 5.766704 3.609023 5.559620 3.975974 4.721170 3.581578 5.263109 2.756221 4.836336 3.454615 6.921750 3.760171 7.240933 3.818035 8.093230 5.049277 8.384059 5.138370 7.139484 1.106372 7.730902 3.994515 5.300523 4.887539 7.634713 7.289359 4.791591 3.132854 8.652698 5.993163 9.162768 6.132933 8.212145 7.074835 6.815481 0.000000 7.636007 2.064892 8.256030 3.990939 6.757817 3.880014 6.290793 4.656263 5.538802 4.367395 6.228508 3.338895 5.790735 4.041845 7.747920 4.120320 8.261438 4.502008 9.059653 5.711924 9.545948 6.019846 8.394376 1.100909 9.067522 5.088972 5.859405 5.678542 8.268588 8.184757 4.906568 3.130892 9.446241 6.501807 10.315249 7.007090 9.432284 8.343544 8.212008 1.809156 0.000000 6.543750 2.129978 6.675860 4.651076 6.325826 2.331361 4.760182 4.827468 4.250664 4.046293 5.205864 2.743644 5.169039 2.803117 6.180868 4.839852 6.589947 5.322498 7.304148 6.642757 7.815760 6.897961 7.357398 1.101821 7.441058 5.804143 4.219413 5.785489 6.683678 6.748751 5.760771 4.012754 7.665808 7.492992 8.570326 7.916327 8.343808 7.519964 7.074900 1.821128 1.809786 0.000000 5.489551 8.453389 2.117796 8.898177 7.326494 6.726129 5.126731 8.536613 5.583794 7.494674 5.759540 7.371248 6.749311 6.495747 4.574222 9.626850 3.267208 9.697317 3.353220 10.621410 2.278750 10.481328 5.038835 8.294999 1.086122 9.447273 5.492732 8.609951 5.372761 4.784888 10.577382 9.693254 4.390261 11.440882 2.788340 11.191484 5.266799 5.838627 4.029380 7.881883 9.357523 7.823016 0.000000 8.453262 5.490346 8.898397 2.117797 6.724695 7.328382 8.537043 5.126735 7.495079 5.583932 7.371435 5.759935 6.495979 6.749655 9.627251 4.574222 9.697577 3.267208 10.621564 3.353220 10.481367 2.278751 8.294294 5.039260 9.447338 1.086122 8.610307 5.492779 10.577793 9.693719 5.372760 4.784882 11.441042 4.390260 11.191439 2.788341 9.356716 7.822409 7.880774 4.029509 5.267615 5.838642 9.134726 0.000000 C18H18N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:23,24,21,22,19,20,25,26,15,16,17,18,9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOOOO1O1NNC3C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s5s10s11;s6s9s12;s7;s8;s3s15;s4s16;s17;s18;s19;s20;s1;s2;s3s21;s4s22;s7;s8;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498296 0.0993373 0.0959463 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= 18528 NPrTT= 95866 LenC2= 15091 LenP2D= 46311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.63D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1255.53625931277 -1255.61338774516 -0.077128432387 -1255.69189614999 -0.078508404835 -1255.15913051414 0.532765635851 -1255.86747689223 -0.708346378085 -1255.89974986050 -0.032272968269 -1255.90448401007 -0.004734149569 -1255.90544564704 -0.000961636976 -1255.90548003503 -0.000034387991 -1255.90548684834 -0.000006813303 -1255.90548983617 -0.000002987834 -1255.90546127637 0.000028559803 -1255.90549556746 -0.000034291090 -1255.90549645589 -0.000000888437 -1255.90549671347 -0.000000257578 -1255.90549673650 -0.000000023032 -1255.90549673844 -0.000000001934 -1255.90549673868 -0.000000000240 -1255.90549673862 0.000000000056 -1255.90549673864 -0.000000000019 -1255.90549674 20 1.250164708104e+03 -7.506011143798e+03 2.714890009465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 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= 680000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 1.25D+03 2.81D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 5.99D+02 5.24D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.43D+00 9.72D-02. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 8.11D-04 2.25D-03. 99 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.93D-07 3.11D-05. 15 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.38D-11 2.60D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 4.57D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 645 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.636 -54.841 224.605 -0.040 0.009 182.292 674.161 -318.859 636.110 -0.191 0.118 320.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7471.900S Sun Mar 4 08:41:05 2018 -18.83395 -18.83395 -18.77613 -18.77612 -18.74854 -18.74854 -14.03978 -14.03978 -9.98498 -9.98495 -9.96988 -9.96985 -9.96645 -9.96645 -9.95994 -9.95994 -9.95245 -9.95245 -9.95220 -9.95217 -9.92699 -9.92695 -9.91689 -9.91689 -9.91668 -9.91668 -1.02074 -1.02074 -0.95941 -0.95300 -0.93616 -0.93059 -0.87302 -0.87072 -0.75626 -0.73936 -0.73704 -0.72413 -0.70909 -0.68015 -0.65213 -0.64481 -0.62407 -0.59951 -0.59776 -0.55665 -0.55072 -0.54775 -0.53179 -0.52209 -0.50464 -0.49729 -0.48261 -0.48222 -0.46726 -0.46610 -0.45125 -0.44222 -0.42015 -0.41648 -0.40886 -0.40479 -0.40464 -0.39542 -0.39037 -0.39021 -0.38660 -0.38419 -0.37555 -0.37416 -0.37233 -0.36377 -0.36377 -0.35968 -0.35508 -0.35131 -0.34067 -0.33552 -0.32529 -0.32469 -0.31348 -0.29140 -0.28148 -0.27762 -0.25627 -0.25624 -0.23893 -0.23523 -0.21532 -0.21375 -0.20821 -0.20700 -0.19369 -0.16589 -0.12315 -0.04565 -0.04348 -0.01044 -0.00614 0.01464 0.01473 0.04254 0.04409 0.06440 0.06580 0.08577 0.08849 0.09285 0.09634 0.10423 0.10873 0.11173 0.11963 0.12239 0.12318 0.12627 0.13249 0.13290 0.13829 0.14200 0.14826 0.14974 0.15392 0.16155 0.16664 0.16754 0.16882 0.17124 0.18141 0.18246 0.19836 0.20145 0.21018 0.21678 0.22148 0.22246 0.23089 0.23343 0.24704 0.25509 0.25979 0.26242 0.26844 0.27412 0.27822 0.28234 0.28456 0.28745 0.28810 0.29159 0.29630 0.30426 0.31001 0.31207 0.31247 0.31763 0.32822 0.33336 0.33506 0.33792 0.34578 0.34659 0.35044 0.35221 0.35923 0.36377 0.36465 0.37739 0.38386 0.38464 0.39409 0.40274 0.40387 0.40669 0.41521 0.42438 0.42533 0.42752 0.42945 0.43439 0.44539 0.44980 0.46024 0.46441 0.47368 0.47905 0.50220 0.51239 0.52605 0.53980 0.54121 0.55576 0.56012 0.57665 0.57752 0.58932 0.59496 0.59902 0.62136 0.63068 0.63584 0.63883 0.65456 0.67566 0.71694 0.71903 0.72262 0.73331 0.74448 0.74674 0.76295 0.76548 0.78081 0.79257 0.80746 0.81361 0.83530 0.84495 0.85400 0.86537 0.86556 0.87353 0.87699 0.90270 0.90282 0.90538 0.90589 0.93395 0.93634 0.95075 0.96056 0.97816 0.98780 1.00526 1.02116 1.03420 1.03697 1.07524 1.07652 1.09348 1.09924 1.10482 1.10826 1.11286 1.12613 1.12677 1.14694 1.15894 1.16349 1.17623 1.18839 1.18994 1.20180 1.20338 1.20616 1.23462 1.25643 1.32391 1.33596 1.35316 1.36141 1.36477 1.50423 1.59709 1.69792 1.71397 1.71934 1.72985 1.77185 1.80922 22.25297 22.35261 22.35559 22.43053 22.43057 22.53256 22.54315 22.55549 22.56551 22.57018 22.60132 22.61853 22.63321 22.63998 22.70492 22.70716 22.71649 22.76248 31.50088 31.54623 41.49836 41.49908 41.54538 41.55795 41.56571 41.59713 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 44 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.315103 -0.315079 -0.238511 -0.238530 -0.276471 -0.276306 -0.349694 -0.349714 0.226621 0.226721 0.126281 0.126294 -0.041053 -0.041674 -0.541562 -0.541589 0.392899 0.392935 -0.416352 -0.416358 -0.250553 -0.250551 -0.525528 -0.525507 -0.166728 -0.166726 0.339725 0.339729 0.246249 0.296484 0.246245 0.296491 0.260775 0.260773 0.254602 0.254603 0.223798 0.269625 0.225657 0.225697 0.223816 0.269547 0.259012 0.259011 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 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.315103 -0.315079 -0.238511 -0.238530 -0.276471 -0.276306 -0.009968 -0.009985 0.226621 0.226721 0.126281 0.126294 -0.041053 -0.041674 0.001171 0.001148 0.392899 0.392935 -0.155577 -0.155585 0.004049 0.004052 0.193553 0.193553 0.092284 0.092284 0.00000 4.28453296e-04 -8.21730062e-04 1.37593938e+00 3.39635545e+02 -5.48411206e+01 2.24604643e+02 -4.02342988e-02 9.00427880e-03 1.82291632e+02 -5.7067 -0.0005 -0.0003 -0.0001 4.0505 6.7138 11.8139 26.7748 30.2074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8139 26.7154 30.2074 33.3131 40.8207 42.6102 55.9276 74.2148 88.9846 91.4162 97.0315 149.3221 160.3377 161.4786 169.6553 182.0160 193.2314 205.5629 218.5589 242.3916 281.9854 299.3357 319.7677 323.7995 334.0559 335.7183 398.4536 428.6235 434.2933 435.5697 459.6341 476.0278 517.1020 544.3922 592.8844 593.4295 610.9566 622.0496 624.3553 633.2106 718.3632 719.6232 724.6225 730.6751 730.7433 795.7286 797.7955 801.8895 814.5843 820.8632 822.0805 838.3177 865.2164 866.1903 873.1110 873.1949 878.1943 878.6327 886.2124 927.6653 953.6497 972.2779 1004.0336 1009.5761 1036.4569 1042.6213 1047.6244 1061.6492 1078.1024 1093.6936 1112.0493 1112.1458 1133.3692 1133.4363 1160.8377 1160.9677 1191.3763 1192.7299 1218.7213 1219.5012 1250.3926 1263.1326 1272.3351 1279.8669 1315.0558 1321.3160 1359.1252 1363.3042 1365.9253 1366.2290 1424.0203 1424.2426 1450.4517 1452.7938 1456.4651 1457.4123 1479.6047 1481.9464 1483.5746 1485.5482 1490.4822 1492.3087 1544.6633 1558.5173 1586.8397 1587.0924 1624.1563 1631.7642 2979.8116 2980.2608 3012.1042 3012.3629 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