Gaussian 09 GINC-KIMIK2033 CBGUSER 000289109 EM64L-G09RevD.01 13-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 312.1476999999998 0 1 AuxInfo=1/0/N:23,19,15,18,17,14,12,11,16,20,13,21,22,9,10,3,5,4,8,6,7,2,1/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1,21.1/rA:37OOOOO1O1O1O1N2NC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6s7;;s1s11;s2s11;s11;;s10s14;s15;s13;s16s18;s9s15;s3s5s17;s4s8s20;s2;s12;s12;s15;s15;s14;s17;s17;s18;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12254.inp" -scrdir="/scratch/" chk=000289109.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 000289109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 13 14 14 15 15 15 15 16 17 17 17 18 18 19 20 23 23 23 9 12 13 23 21 36 22 37 21 10 10 22 20 16 12 13 14 24 25 18 16 28 17 20 26 27 19 21 29 30 19 31 32 22 33 34 35 1.3744 1.4895 1.3628 1.4535 1.3781 0.9948 1.3656 1.0 1.2074 1.2214 1.2203 1.2076 1.2988 1.4695 1.4951 1.4239 1.3916 1.1062 1.1044 1.4064 1.4081 1.0993 1.5306 1.5039 1.1144 1.1155 1.4063 1.4972 1.1213 1.1136 1.3901 1.0873 1.0977 1.5033 1.0938 1.094 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 21 22 1 6 6 7 12 12 13 1 1 1 11 11 24 2 2 11 11 11 16 17 17 17 20 20 26 10 10 14 15 15 15 21 21 29 13 13 19 16 16 18 9 9 15 3 3 5 4 4 8 2 2 2 33 33 34 1 2 3 4 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 12 23 36 37 20 7 16 16 13 14 14 11 24 25 24 25 25 11 18 18 16 28 28 20 26 27 26 27 27 14 19 19 21 29 30 29 30 30 19 31 31 18 32 32 15 22 22 5 17 17 8 20 20 33 34 35 34 35 35 107.8844 118.6265 112.7353 112.5617 114.3468 124.774 117.4986 117.7272 120.7769 120.7506 118.4653 102.1597 108.3981 108.7234 113.6484 113.2937 110.132 113.4476 125.0124 121.5353 120.0032 120.4596 119.5363 110.7198 110.3282 110.5117 109.85 110.3324 104.9531 119.466 119.5129 121.0211 110.9822 110.9157 111.0552 108.835 110.5878 104.2516 119.1705 121.1334 119.6956 119.8033 119.4344 120.7623 129.0345 116.207 114.7372 119.7939 109.5302 130.6734 121.455 110.8593 127.625 110.2655 110.2813 101.3502 112.3886 111.0691 110.9599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 9 23 23 13 13 13 36 36 37 37 1 1 6 6 7 7 13 13 13 14 14 14 12 12 14 14 12 12 13 13 2 2 11 11 11 11 28 28 20 20 20 26 26 26 27 27 27 17 17 26 26 27 27 10 10 14 14 15 15 29 29 30 30 13 13 31 31 9 9 15 15 1 1 1 1 2 2 2 2 2 3 3 4 4 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 9 12 12 12 13 13 23 23 23 21 21 22 22 20 20 16 16 16 16 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 19 19 19 19 22 22 22 22 20 11 24 25 11 18 33 34 35 5 17 8 20 15 22 14 19 14 19 1 24 25 1 24 25 2 18 2 18 16 28 16 28 19 31 19 31 10 19 10 19 21 29 30 21 29 30 21 29 30 9 22 9 22 9 22 18 32 18 32 3 5 3 5 3 5 16 32 16 32 4 8 4 8 -179.2775 -177.4423 62.2859 -57.432 179.2572 -1.5254 62.9537 -61.7476 -179.3377 -1.0453 178.4443 1.6788 179.0499 -0.1558 178.0604 -179.5018 0.44 0.6142 -179.444 -114.8315 1.708 128.4071 64.1796 -179.2809 -52.5817 -1.3381 179.4139 179.6286 0.3806 -179.3913 0.2798 -0.3577 179.3134 -179.4604 0.7764 -0.3028 179.934 -179.7884 0.2707 0.5375 -179.4034 168.1689 47.0557 -68.3819 -70.0087 168.8781 53.4405 45.6107 -75.5025 169.0599 108.3068 -69.9311 -13.7959 167.9662 -129.0306 52.7314 179.8705 -0.0838 -0.1886 179.857 157.66 -22.924 -80.0098 99.4062 33.9431 -146.641 0.2019 -179.8444 179.9685 -0.0778 69.5191 -113.3125 -112.0064 65.162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 11186 LenP2D= 34637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00214 0.00339 0.00473 0.00572 0.00767 0.00792 0.00985 0.01536 0.01627 0.01649 0.01917 0.02010 0.02031 0.02057 0.02089 0.02111 0.02117 0.02143 0.02168 0.02310 0.03971 0.04277 0.04598 0.04947 0.05221 0.05625 0.06207 0.06645 0.07060 0.08868 0.09131 0.09443 0.09804 0.10200 0.10863 0.11203 0.12898 0.13271 0.14113 0.15530 0.15792 0.15989 0.15997 0.16022 0.16046 0.16172 0.16351 0.20863 0.22188 0.22351 0.22725 0.23100 0.23375 0.24183 0.24432 0.24712 0.24995 0.25008 0.25046 0.25300 0.25428 0.25760 0.26076 0.26732 0.27292 0.28136 0.29586 0.31000 0.31561 0.31778 0.32106 0.32207 0.32357 0.32705 0.32957 0.33230 0.33395 0.33711 0.33763 0.33939 0.34292 0.34388 0.34779 0.35159 0.37785 0.38322 0.41060 0.41350 0.42671 0.43930 0.44913 0.45534 0.47408 0.47691 0.48503 0.50061 0.50889 0.52173 0.55061 0.77090 0.86931 0.94955 1.00524 1.02215 RFO step: Lambda=-9.10576763D-08. 1 2 3 0.00196279 0.00000131 0.00000000 0.00000061 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.73296 2.83037 2.62497 2.78673 2.66951 1.88258 2.63360 1.88186 2.35839 2.44457 2.44434 2.37595 2.50295 2.78611 2.84854 2.70815 2.65300 2.08461 2.08556 2.68265 2.67175 2.06713 2.93026 2.86171 2.08789 2.08003 2.66519 2.85907 2.09263 2.08648 2.65632 2.06513 2.06580 2.82373 2.08918 2.08799 2.07659 1.89998 2.07302 1.89472 1.89123 1.91672 2.16269 2.06020 2.06029 2.09922 2.11180 2.07212 1.85375 1.87663 1.89775 1.96038 1.95278 1.91888 2.01440 2.16234 2.10643 2.09539 2.11124 2.07655 1.93123 1.89800 1.92522 1.90688 1.91157 1.89034 2.08093 2.08266 2.11958 1.95659 1.93116 1.93149 1.88105 1.89434 1.86608 2.09342 2.10757 2.08219 2.07932 2.08213 2.12174 2.18886 2.03420 2.05948 2.12056 1.93358 2.22905 2.13452 1.99699 2.15167 1.93719 1.92889 1.82723 1.93739 1.91782 1.91225 -2.99432 2.93177 0.82975 -1.24715 3.12094 -0.02572 1.01959 -1.13779 3.08786 -0.03675 3.10475 0.00452 -3.13440 0.03884 3.14075 -3.13440 0.00308 0.00863 -3.13707 -1.22421 0.82271 2.99067 1.90699 -2.32928 -0.16132 -0.02493 3.12155 3.12682 -0.00988 -3.13390 0.00286 -0.00255 3.13421 -3.12306 0.01873 0.01321 -3.12819 -3.13387 0.01192 0.01246 -3.12493 -3.02017 1.16261 -0.90258 -0.92565 -3.02606 1.19193 1.14501 -0.95539 -3.02059 1.22116 -1.88023 -0.86803 2.31376 -2.93598 0.24581 3.13719 -0.00512 -0.00861 3.13226 2.97061 -0.17108 -1.18331 1.95819 0.83180 -2.30989 -0.00393 3.13840 3.13747 -0.00339 0.10930 -3.02959 -3.06892 0.07538 -0.00011 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00006 -0.00008 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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0.00057 0.00076 2.73280 2.83026 2.62491 2.78675 2.66952 1.88260 2.63353 1.88186 2.35835 2.44459 2.44437 2.37602 2.50288 2.78610 2.84862 2.70816 2.65297 2.08459 2.08560 2.68268 2.67175 2.06712 2.93015 2.86161 2.08783 2.08006 2.66518 2.85913 2.09265 2.08649 2.65633 2.06515 2.06581 2.82372 2.08918 2.08798 2.07658 1.89999 2.07287 1.89480 1.89119 1.91675 2.16263 2.06025 2.06030 2.09920 2.11181 2.07212 1.85372 1.87685 1.89772 1.96061 1.95249 1.91880 2.01434 2.16240 2.10643 2.09540 2.11122 2.07656 1.93098 1.89801 1.92504 1.90692 1.91176 1.89053 2.08092 2.08268 2.11958 1.95658 1.93102 1.93156 1.88099 1.89450 1.86607 2.09340 2.10759 2.08219 2.07933 2.08212 2.12173 2.18874 2.03428 2.05950 2.12061 1.93356 2.22901 2.13449 1.99708 2.15161 1.93721 1.92897 1.82714 1.93740 1.91769 1.91234 -2.99351 2.93032 0.82794 -1.24899 3.12053 -0.02625 1.01895 -1.13852 3.08703 -0.03657 3.10474 0.00450 -3.13423 0.03833 3.13995 -3.13421 0.00314 0.00870 -3.13713 -1.22435 0.82294 2.99075 1.90659 -2.32930 -0.16150 -0.02561 3.12099 3.12639 -0.01019 -3.13345 0.00319 -0.00234 3.13429 -3.12275 0.01897 0.01339 -3.12808 -3.13396 0.01196 0.01249 -3.12478 -3.01987 1.16311 -0.90203 -0.92544 -3.02565 1.19239 1.14536 -0.95485 -3.01999 1.22226 -1.87884 -0.86682 2.31527 -2.93514 0.24695 3.13714 -0.00513 -0.00878 3.13213 2.97047 -0.17142 -1.18368 1.95761 0.83146 -2.31043 -0.00387 3.13842 3.13759 -0.00330 0.11014 -3.02855 -3.06835 0.07614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.006799 0.001963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501754e-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 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 13 14 14 15 15 15 15 16 17 17 17 18 18 19 20 23 23 23 9 12 13 23 21 36 22 37 21 10 10 22 20 16 12 13 14 24 25 18 16 28 17 20 26 27 19 21 29 30 19 31 32 22 33 34 35 1.4462 1.4978 1.3891 1.4747 1.4126 0.9962 1.3936 0.9958 1.248 1.2936 1.2935 1.2573 1.3245 1.4743 1.5074 1.4331 1.4039 1.1031 1.1036 1.4196 1.4138 1.0939 1.5506 1.5143 1.1049 1.1007 1.4104 1.513 1.1074 1.1041 1.4057 1.0928 1.0932 1.4943 1.1055 1.1049 1.0989 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 21 22 1 6 6 7 12 12 13 1 1 1 11 11 24 2 2 11 11 11 16 17 17 17 20 20 26 10 10 14 15 15 15 21 21 29 13 13 19 16 16 18 9 9 15 3 3 5 4 4 8 2 2 2 33 33 34 1 2 3 4 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 12 23 36 37 20 7 16 16 13 14 14 11 24 25 24 25 25 11 18 18 16 28 28 20 26 27 26 27 27 14 19 19 21 29 30 29 30 30 19 31 31 18 32 32 15 22 22 5 17 17 8 20 20 33 34 35 34 35 35 108.8609 118.7751 108.5597 108.3595 109.82 123.9133 118.0406 118.0461 120.2767 120.997 118.7237 106.2123 107.523 108.733 112.3217 111.8861 109.9437 115.4169 123.8927 120.6898 120.0568 120.9653 118.9773 110.6511 108.7473 110.3069 109.2563 109.5249 108.3084 119.2287 119.3277 121.4432 112.1046 110.6476 110.6661 107.7765 108.5377 106.9183 119.9443 120.755 119.3007 119.1361 119.2973 121.5666 125.4123 116.5513 117.9993 121.4989 110.7857 127.7154 122.2991 114.4193 123.2814 110.9927 110.5174 104.6923 111.0045 109.8829 109.5636 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 9 9 9 23 23 13 13 13 36 36 37 37 1 1 6 6 7 7 13 13 13 14 14 14 12 12 14 14 12 12 13 13 2 2 11 11 11 11 28 28 20 20 20 26 26 26 27 27 27 17 17 26 26 27 27 10 10 14 14 15 15 29 29 30 30 13 13 31 31 9 9 15 1 1 1 1 2 2 2 2 2 3 3 4 4 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 9 12 12 12 13 13 23 23 23 21 21 22 22 20 20 16 16 16 16 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 19 19 19 19 22 22 22 20 11 24 25 11 18 33 34 35 5 17 8 20 15 22 14 19 14 19 1 24 25 1 24 25 2 18 2 18 16 28 16 28 19 31 19 31 10 19 10 19 21 29 30 21 29 30 21 29 30 9 22 9 22 9 22 18 32 18 32 3 5 3 5 3 5 16 32 16 32 4 8 4 -171.5617 167.9781 47.5413 -71.4567 178.8166 -1.4739 58.4185 -65.1908 176.9214 -2.1059 177.8889 0.2589 -179.5877 2.2253 179.952 -179.588 0.1763 0.4947 -179.741 -70.142 47.1377 171.3528 109.2623 -133.4579 -9.2429 -1.4285 178.8519 179.1538 -0.5659 -179.5594 0.1636 -0.146 179.5771 -178.9383 1.0731 0.7566 -179.232 -179.5577 0.6832 0.7138 -179.0453 -173.043 66.6129 -51.7143 -53.0361 -173.3802 68.2927 65.6043 -54.7398 -173.067 69.9673 -107.7295 -49.7342 132.5689 -168.2192 14.084 179.7476 -0.2935 -0.4935 179.4653 170.2033 -9.8024 -67.7985 112.1958 47.6585 -132.3472 -0.2253 179.8168 179.7635 -0.1944 6.2622 -173.5826 -175.8361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1476999999998 AuxInfo=1/0/N:23,19,15,18,17,14,12,11,16,20,13,21,22,9,10,3,5,4,8,6,7,2,1/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1,21.1/rA:37OOOOO1O1O1O1N2NC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6s7;;s1s11;s2s11;s11;;s10s14;s15;s13;s16s18;s9s15;s3s5s17;s4s8s20;s2;s12;s12;s15;s15;s14;s17;s17;s18;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674387 0.000000 5.737926 7.826013 0.000000 4.180951 7.447344 6.555569 0.000000 5.492775 8.371151 2.238411 5.714292 0.000000 6.276112 6.281943 9.517299 9.852373 8.963460 0.000000 5.102758 6.241701 8.785046 8.120547 7.853350 2.163562 0.000000 4.525409 7.373581 5.144987 2.245987 4.964990 10.563055 9.126373 0.000000 1.374384 4.590070 5.746766 2.918109 5.434148 7.564648 6.207579 3.327766 0.000000 5.174328 5.601953 8.809052 8.661362 8.169997 1.221400 1.220272 9.453314 6.423853 0.000000 2.322055 2.330063 7.352170 6.332860 7.272943 4.727493 4.124578 6.791031 3.552962 3.763559 0.000000 1.489469 2.731620 7.079333 5.057462 6.967056 6.064735 5.085305 5.576026 2.316198 4.994859 1.495089 0.000000 3.398761 1.362814 7.742555 7.473901 8.016691 4.927286 4.933055 7.638345 4.587473 4.244177 1.423935 2.538029 0.000000 2.895825 3.610169 7.602651 6.671579 7.190893 3.572800 2.733855 7.374223 4.158477 2.485562 1.391640 2.509903 2.419344 0.000000 2.813800 6.145181 3.666459 3.414499 2.914036 7.805692 6.454705 3.149418 2.531575 6.774512 4.952990 4.293313 5.899538 5.117952 0.000000 4.172638 4.132919 8.209170 8.017131 7.860529 2.304099 2.305920 8.632211 5.492426 1.469540 2.424692 3.801578 2.774640 1.408091 6.160697 0.000000 3.756464 6.481889 2.349554 4.313402 2.460851 8.674121 7.588786 3.164129 3.489065 7.746169 5.762858 5.164114 6.430214 6.109989 1.530590 7.031661 0.000000 4.549959 2.456557 8.346626 8.702704 8.629868 4.119062 4.724068 8.865329 5.834354 3.759658 2.469910 3.836582 1.406416 2.822935 6.832970 2.419430 7.320131 0.000000 4.856872 3.693545 8.562801 8.937022 8.552887 2.729911 3.572342 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9.451081 6.371376 2.489931 2.852764 4.360006 2.446073 2.463407 6.857096 1.410359 6.317300 1.405665 0.000000 2.268225 4.515012 4.913084 2.428342 4.398310 9.058598 8.067055 2.423945 1.324505 7.990035 4.646245 3.566149 5.055206 5.672194 1.514349 6.819146 2.520713 6.323771 7.109954 0.000000 4.099176 4.352921 1.412646 6.125720 1.248006 8.549051 8.485362 4.931059 4.553754 7.917565 5.331104 5.328818 4.859742 6.255104 2.541473 6.711246 1.512954 5.440607 6.356365 3.867841 0.000000 3.665956 5.744662 5.935949 1.393640 5.335204 10.508503 9.414261 1.257301 2.399262 9.408889 6.012716 4.789517 6.424633 7.051189 2.578888 8.252231 3.555924 7.732149 8.561537 1.494255 4.880545 0.000000 4.309725 1.474674 3.726876 7.153876 5.583317 7.070331 7.426248 7.250401 5.087159 6.560221 3.749343 4.261354 2.465016 4.904681 5.284313 5.114236 4.056929 2.892993 4.298237 5.469752 4.434861 6.592780 0.000000 2.110717 2.618253 5.982163 4.671703 6.552848 6.885210 5.968200 5.903066 2.512772 5.795733 2.179955 1.103128 2.805612 3.346350 4.533003 4.540140 4.488777 4.177794 4.886748 3.721003 5.659783 4.747508 4.000108 0.000000 2.126743 3.874477 6.740784 4.947413 6.783003 6.249612 4.839656 6.246364 2.727031 5.011714 2.174961 1.103631 3.473185 2.653895 4.725646 4.062646 5.137496 4.650838 4.888356 3.961472 6.166553 5.052553 5.348505 1.807050 0.000000 2.531790 4.644297 3.988108 4.468242 2.807014 8.067436 7.294437 3.795558 2.792887 7.134174 4.486376 3.994903 4.803247 5.218042 1.104864 6.094522 2.174032 5.746397 6.335419 2.148853 2.724271 3.368690 5.500982 4.600774 4.431814 0.000000 3.759462 5.576406 4.176278 3.981428 2.890982 9.792215 9.053235 2.457535 3.384525 8.872038 5.942531 5.244716 6.092569 6.851691 1.100704 7.759336 2.191041 7.102159 7.879445 2.149181 2.845158 2.614836 6.189068 5.569092 5.722259 1.787826 0.000000 3.659729 4.561895 7.268751 7.229645 7.311855 3.968577 2.422816 8.198622 4.797941 2.684049 2.178952 2.765790 3.445024 1.093878 6.075600 2.166558 6.311913 3.925723 3.441771 5.812688 6.875059 7.111393 5.882278 3.653128 2.427783 5.428210 7.083864 0.000000 3.770541 4.094546 2.708744 4.599581 3.115891 9.544021 9.214179 3.527754 3.613858 8.744296 5.435941 4.956858 5.054065 6.647935 2.200385 7.399204 1.107373 6.019743 7.137343 2.835947 2.130334 3.464978 4.249709 4.914849 5.811208 3.097557 2.510215 7.203686 0.000000 2.428389 2.574699 2.563650 4.870169 3.219672 7.795806 7.491571 4.478729 2.905009 6.985767 3.711905 3.471801 3.330980 4.907123 2.198173 5.625846 1.104115 4.334531 5.398795 2.717299 2.137823 3.941989 3.096223 3.601078 4.420111 2.575100 3.105341 5.536307 1.776783 0.000000 5.095816 2.761402 4.810541 8.819587 6.316042 4.829010 5.766883 8.996414 6.330142 4.649486 3.472553 4.738326 2.190013 3.925176 6.514360 3.416990 5.533417 1.092821 2.161876 6.878115 5.493954 8.245323 2.575551 4.919591 5.619129 6.286518 7.487322 5.018408 6.120674 4.586865 0.000000 6.032652 4.655953 6.632428 10.089463 7.551524 2.429190 3.972183 10.438688 7.437766 2.688027 3.945499 5.452793 3.448134 3.444005 7.774500 2.166346 7.166533 2.186267 1.093177 8.126775 7.036538 9.589298 4.974682 5.964461 5.956242 7.221849 8.762127 4.326408 7.981864 6.287121 2.512846 0.000000 5.130936 2.136592 4.676308 8.042601 6.597010 6.903575 7.466827 8.290101 5.957461 6.517991 4.114847 4.809148 2.771285 5.119226 6.352612 5.133472 5.158257 2.835591 4.175494 6.466296 5.481526 7.583259 1.105549 4.486168 5.839723 6.517022 7.280051 6.138961 5.342626 4.178679 2.314329 4.713898 0.000000 4.561652 2.130181 2.888327 7.551356 4.873941 7.014221 7.539240 7.339500 5.437387 6.606954 4.124509 4.764272 2.810670 5.156155 5.135946 5.212901 3.796368 2.941143 4.284342 5.624594 3.798153 6.806757 1.104915 4.712658 5.846123 5.273877 5.965514 6.160108 4.080801 2.987284 2.455077 4.843100 1.821750 0.000000 4.534780 2.050420 3.806440 6.741454 5.709185 8.119923 8.338599 6.791301 5.012170 7.545432 4.434745 4.615594 3.326146 5.709967 5.205382 6.081318 3.922613 3.958092 5.357520 5.282448 4.482560 6.210750 1.098887 4.161113 5.703207 5.636500 6.021160 6.611869 3.828245 3.082562 3.668842 6.066208 1.804479 1.800425 0.000000 5.623575 4.912579 0.996219 7.973368 2.385086 8.658923 9.101327 6.772315 6.287214 8.300179 6.214348 6.595012 5.362515 7.042877 4.501538 7.132058 3.271119 5.485665 6.421625 5.754595 1.970758 6.766384 4.449360 6.876552 7.532751 4.583772 4.774874 7.843727 3.587676 3.503932 5.178035 6.843809 5.295183 3.480729 4.617606 0.000000 5.092387 7.086902 7.764836 0.995836 7.271743 11.875191 10.578935 2.382042 3.654779 10.703484 7.272131 5.866079 7.805132 8.283335 4.524679 9.589021 5.417352 9.188482 10.002577 3.274474 6.790103 1.951461 7.967008 5.610867 5.914292 5.245595 4.497714 8.208477 5.167368 5.679946 9.740292 11.069746 8.860315 8.359048 7.470353 8.628341 0.000000 0.3538071 0.1282027 0.1115541 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= 243 244 244 244 244 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 11537 LenP2D= 36161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1212.93787954190 -1212.97279870506 -0.034919163157 -1206.61798203276 6.354816672299 -1213.05190386030 -6.433921827538 -1213.33791095340 -0.286007093097 -1213.15754943590 0.180361517499 -1213.41566110419 -0.258111668298 -1213.44838985178 -0.032728747590 -1213.45201385221 -0.003624000422 -1213.45968904469 -0.007675192486 -1213.46008891372 -0.000399869026 -1213.46010806692 -0.000019153198 -1213.46003518817 0.000072878750 -1213.46003252361 0.000002664553 -1213.46003588529 -0.000003361682 -1213.46003579349 0.000000091808 -1213.46003606501 -0.000000271519 -1213.46003609746 -0.000000032459 -1213.46003609867 -0.000000001203 -1213.46003609871 -0.000000000043 -1213.46003609876 -0.000000000047 -1213.46003610 21 1.209638942649e+03 -6.571999213240e+03 2.284758848545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.40162171e-02 -1.27507932e+00 -2.46865432e+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 8 8 8 8 8 8 8 8 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 -0.025481377 -0.012663056 0.010570272 0.006857942 -0.002390677 -0.010440445 0.003260805 -0.028100680 -0.012939162 -0.004747225 0.030212135 0.002805571 -0.000937944 0.039090701 0.058519360 -0.081859712 -0.044071878 0.030016580 0.046122402 0.074108796 0.044912841 0.054818976 -0.044874796 -0.014519921 0.030380413 0.021292300 -0.018868282 0.028296891 -0.024664418 -0.060410496 -0.010029200 -0.001030429 -0.006767618 0.002411079 -0.004041783 -0.000164103 0.004365809 0.011128273 0.007473322 0.000180912 0.008837382 0.009991057 -0.012976154 0.005793189 0.009960433 0.005653872 -0.004785384 -0.010886225 0.005058578 -0.000497291 -0.013862446 0.000159046 -0.004924557 -0.005221371 -0.011775620 -0.000239051 0.012064457 0.010924489 -0.001538241 0.008992414 0.000668099 -0.029134098 -0.041410861 -0.046057374 0.026812108 0.007450469 0.012197614 0.004026028 -0.007228213 -0.003107174 0.002123653 0.003184704 0.000545253 0.000164767 0.000771068 0.005370152 0.000027574 -0.003534879 0.001315772 -0.003165254 -0.005179981 -0.002218819 -0.002533649 -0.001432355 -0.005812755 -0.000521440 0.006028507 0.002052063 0.002149008 0.006688311 -0.001698504 -0.002756322 -0.001923695 0.002305049 0.001870476 -0.000160373 -0.007154974 -0.001662026 -0.003396914 -0.002169956 -0.007525527 0.001409035 -0.004376631 -0.006298282 -0.003434616 -0.000220599 0.004453864 0.001134234 -0.002321195 -0.004671413 -0.000190680 0.081859712 0.020602753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1213.49877748460 -1213.49902746891 -0.000249984309 -1213.49902562222 0.000001846686 -1213.49902719080 -0.000001568576 -1213.49902723145 -0.000000040656 -1213.49896050076 0.000066730688 -1213.49895600134 0.000004499427 -1213.49896112301 -0.000005121668 -1213.49896085940 0.000000263603 -1213.49896108894 -0.000000229535 -1213.49896122500 -0.000000136060 -1213.49896122621 -0.000000001211 -1213.49896122632 -0.000000000106 -1213.49896122634 -0.000000000027 -1213.49896123 14 1.208235138064e+03 -6.653481906592e+03 2.326248624836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.834976 -18.832357 -18.823711 -18.821426 -18.799829 -18.799664 -18.780720 -18.780553 -14.211762 -14.078952 -10.054516 -10.051017 -10.011427 -9.980122 -9.978336 -9.975160 -9.973570 -9.955087 -9.952765 -9.950057 -9.947736 -9.930365 -9.921955 -1.108706 -1.031265 -1.028057 -1.013878 -1.008840 -0.953145 -0.949193 -0.948777 -0.839249 -0.824979 -0.757847 -0.739201 -0.731648 -0.690402 -0.671248 -0.641697 -0.630990 -0.618019 -0.583415 -0.555703 -0.539449 -0.522258 -0.514591 -0.489632 -0.486480 -0.483101 -0.469990 -0.469373 -0.447090 -0.444363 -0.439481 -0.437567 -0.429484 -0.428317 -0.420610 -0.416730 -0.413820 -0.404513 -0.403344 -0.390342 -0.380295 -0.376545 -0.366054 -0.361831 -0.353572 -0.348406 -0.344176 -0.335885 -0.319896 -0.318494 -0.313139 -0.289692 -0.286606 -0.273262 -0.265047 -0.258503 -0.257658 -0.247741 -0.245516 -0.238682 -0.238134 -0.235810 -0.138409 -0.115494 -0.083317 -0.063275 -0.052382 -0.004061 0.007049 0.014696 0.025695 0.030103 0.050263 0.059410 0.065700 0.082636 0.087737 0.098620 0.106654 0.108721 0.120449 0.123490 0.125149 0.129843 0.137161 0.144814 0.146030 0.152795 0.157262 0.161460 0.168665 0.170164 0.171152 0.191025 0.198529 0.200768 0.202701 0.206640 0.220617 0.231070 0.232148 0.241343 0.254400 0.255217 0.265504 0.270737 0.281201 0.282250 0.285070 0.301338 0.302195 0.314500 0.321540 0.324330 0.330050 0.334235 0.343130 0.350554 0.354165 0.357884 0.360679 0.366739 0.370132 0.382861 0.388673 0.390519 0.406649 0.414189 0.415463 0.424647 0.436711 0.444244 0.456055 0.459004 0.481238 0.487992 0.494506 0.497817 0.512111 0.516402 0.531247 0.533546 0.542199 0.562657 0.571699 0.575740 0.579701 0.599414 0.610271 0.617952 0.624841 0.628000 0.642397 0.655512 0.659286 0.673407 0.685411 0.693082 0.707753 0.716227 0.728681 0.739817 0.743745 0.755911 0.768756 0.776633 0.806140 0.810318 0.818674 0.832599 0.850025 0.860441 0.866817 0.876304 0.888607 0.891016 0.905829 0.923362 0.936072 0.941533 0.977514 0.986267 1.010060 1.014843 1.026185 1.042204 1.052551 1.061992 1.083785 1.091499 1.126240 1.141343 1.154740 1.164937 1.187143 1.235317 1.254630 1.300025 1.344311 1.371607 1.377132 1.412348 1.433483 1.467758 1.538033 1.554641 1.597134 1.681652 1.691788 1.737254 1.748956 1.782917 22.260479 22.314859 22.405780 22.489099 22.501637 22.545360 22.550553 22.584622 22.615279 22.623118 22.656868 22.683529 22.748266 31.344574 31.468764 41.438967 41.446790 41.450157 41.474555 41.511048 41.521776 41.532522 41.556732 29.116025 29.116975 29.116372 29.115934 29.116841 29.116953 29.117087 29.117120 22.046877 22.046504 15.956938 15.958144 15.955614 15.954022 15.957891 15.957265 15.953305 15.953765 15.954133 15.953409 15.954051 15.955395 15.956456 2.491162 2.489016 2.511537 2.479090 2.530336 2.815188 2.857663 2.847456 1.892293 1.789822 1.843232 1.601140 1.647789 1.747384 1.760312 1.713299 1.981360 1.887244 1.491067 1.884277 1.972528 1.802335 1.510033 2.092213 1.628901 1.743142 1.431239 1.691494 1.259366 1.413861 2.103571 1.497027 1.565195 2.084199 2.181209 1.759844 1.619539 1.376418 1.635617 1.784164 1.634090 1.327468 1.613622 1.656121 1.699008 2.140665 2.102697 1.520018 1.525793 1.635432 1.908963 2.403271 2.412576 1.626940 2.084466 2.183394 2.372735 2.412069 2.343899 2.575511 2.050281 2.028911 2.487695 2.206276 1.584083 2.264602 1.959386 2.193441 2.064974 2.739921 1.609586 1.660734 2.330892 2.450011 1.368602 1.811918 1.721381 1.505040 1.464334 1.800396 1.750595 1.701879 1.945582 1.428036 1.880256 1.904379 2.048340 1.530555 1.654508 1.485008 1.979509 1.556288 2.247092 1.407651 1.799057 1.501724 1.636414 1.778278 1.716560 1.816563 1.943425 1.527249 1.414128 1.644231 1.809576 1.643225 1.991611 1.460785 1.682957 1.678268 1.743890 1.726488 1.617204 1.737521 2.101253 1.949934 1.973411 2.045673 1.801553 1.892247 1.977488 2.113438 1.786818 1.874903 1.983108 2.072088 2.072475 1.823543 1.972561 2.161856 2.152282 1.948600 2.047462 2.277354 1.939605 2.338018 2.455937 2.348534 2.480579 2.620884 2.300778 2.706179 2.288695 2.219846 2.170257 2.850105 2.959999 2.370470 2.482454 2.260059 2.177427 2.274332 2.609188 2.518784 2.472044 2.639416 2.343506 2.334089 2.392687 2.437146 2.465219 2.505215 2.660080 2.600054 2.790024 2.652719 2.685119 2.439592 2.599578 2.776563 2.823974 2.876773 2.751056 2.828563 2.774916 2.884953 2.803418 2.918974 2.831663 2.642380 2.775355 2.702801 2.919305 2.841421 3.061145 2.607205 2.987899 2.782964 2.810406 2.715255 2.707493 2.740085 2.819574 2.865359 2.933783 2.954423 2.800239 2.780671 3.371425 3.667046 3.450139 3.242273 3.661987 3.282781 4.844179 4.849911 4.794718 5.148817 5.194017 5.066371 5.349842 5.432631 57.408738 57.412531 57.405008 57.390694 57.410668 57.403479 57.404561 57.395911 57.396509 57.395976 57.377761 57.397974 57.384970 80.066684 80.065238 105.854697 105.852178 105.853319 105.844937 105.843049 105.842254 105.840411 105.838381 1.208235138064D+03 PT17503.400S 2018-04-13T22:27:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O O O 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 -0.253009 -0.253129 -0.418904 -0.383474 -0.207451 -0.192354 -0.187414 -0.203454 0.078541 0.029118 0.351586 -0.414899 0.158186 -0.473857 -0.506959 0.358960 -0.498760 -0.320879 -0.380318 0.039949 0.193336 0.110921 -0.534969 0.267228 0.233292 0.271811 0.260134 0.297501 0.297927 0.265472 0.256231 0.283332 0.231908 0.234069 0.252862 0.375766 0.381702 0.00000 -18.79966 -18.78072 -18.78055 -14.21176 -14.07895 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0.24134 0.25440 0.25522 0.26550 0.27074 0.28120 0.28225 0.28507 0.30134 0.30220 0.31450 0.32154 0.32433 0.33005 0.33424 0.34313 0.35055 0.35416 0.35788 0.36068 0.36674 0.37013 0.38286 0.38867 0.39052 0.40665 0.41419 0.41546 0.42465 0.43671 0.44424 0.45606 0.45900 0.48124 0.48799 0.49451 0.49782 0.51211 0.51640 0.53125 0.53355 0.54220 0.56266 0.57170 0.57574 0.57970 0.59941 0.61027 0.61795 0.62484 0.62800 0.64240 0.65551 0.65929 0.67341 0.68541 0.69308 0.70775 0.71623 0.72868 0.73982 0.74375 0.75591 0.76876 0.77663 0.80614 0.81032 0.81867 0.83260 0.85002 0.86044 0.86682 0.87630 0.88861 0.89102 0.90583 0.92336 0.93607 0.94153 0.97751 0.98627 1.01006 1.01484 1.02619 1.04220 1.05255 1.06199 1.08378 1.09150 1.12624 1.14134 1.15474 1.16494 1.18714 1.23532 1.25463 1.30003 1.34431 1.37161 1.37713 1.41235 1.43348 1.46776 1.53803 1.55464 1.59713 1.68165 1.69179 1.73725 1.74896 1.78292 22.26048 22.31486 22.40578 22.48910 22.50164 22.54536 22.55055 22.58462 22.61528 22.62312 22.65687 22.68353 22.74827 31.34457 31.46876 41.43897 41.44679 41.45016 41.47456 41.51105 41.52178 41.53252 41.55673 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 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0.14984 1.17430 0.81410 0.74674 0.53333 0.87600 0.93249 0.83439 0.04365 0.14687 0.20806 1.17439 0.81399 0.75492 0.58718 0.91102 0.91076 0.78756 0.16197 0.09890 0.17873 1.17439 0.81398 0.77111 0.39168 0.86193 0.86050 0.84310 -0.03653 0.14100 0.15854 1.17473 0.81397 0.81408 0.23299 0.71276 0.82680 0.86824 0.16738 0.10129 0.08797 1.17463 0.81391 0.80664 0.23514 0.91085 0.77573 0.75806 0.14174 0.11182 0.14349 1.17435 0.81428 0.74933 0.69986 0.98012 0.70452 0.94989 0.21099 0.06748 0.18941 0.50865 0.24734 0.51351 0.25788 0.50483 0.23780 0.50646 0.22070 0.50592 0.19762 0.50467 0.22943 0.50349 0.18732 0.51343 0.23124 0.50585 0.20536 0.51146 0.26147 0.50839 0.23917 0.51172 0.23568 0.47254 0.14994 0.47274 0.14210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O O O 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 -0.254633 -0.263352 -0.435833 -0.393431 -0.221383 -0.213305 -0.211294 -0.231108 0.074456 0.017304 0.392255 -0.391647 0.201013 -0.541082 -0.456828 0.398906 -0.501828 -0.309926 -0.379429 0.020302 0.199792 0.128001 -0.540236 0.244006 0.228608 0.257366 0.272844 0.296466 0.265897 0.309195 0.255321 0.288785 0.227069 0.252442 0.252600 0.377522 0.385167 0.00000 6.89996088e-01 -1.59914748e+00 -2.18672864e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7538 -4.0646 -5.5581 7.1056 -170.5380 -114.6671 -137.4084 15.6045 5.5071 2.7286 -29.6669 26.2040 3.4628 15.6045 5.5071 2.7286 194.1563 -49.9575 -28.0307 35.5178 -6.2434 -127.8612 19.9775 2.5343 -14.6804 7.7359 -10014.2842 -2117.0034 -1222.2201 458.9893 432.6186 47.0866 -13.1257 183.8632 149.3810 -1645.7949 -1715.5530 -584.1639 -131.0320 84.8234 83.5628 0 -1213.4989612 9.022E-9 2.629E-5 -22.0565773,19.4820681,2.5745092,11.6015814,4.094391,2.0286104 C01 [X(C13H14N2O8)] 0.6899961 -1.5991475 -2.1867286 @ 0.000076897 0.000043728 -0.000022940 -0.000004080 0.000037796 -0.000004490 0.000026101 0.000024742 0.000000905 0.000003011 -0.000015333 0.000006234 0.000012049 0.000011838 -0.000022691 -0.000012158 -0.000002325 0.000022985 -0.000003061 0.000018870 0.000022905 0.000058437 -0.000022227 0.000011247 -0.000047672 -0.000039677 0.000094388 -0.000003363 -0.000013806 -0.000039139 -0.000032795 0.000024272 0.000026166 0.000073198 -0.000066498 -0.000038652 0.000026106 -0.000036542 -0.000017553 -0.000003447 -0.000001337 -0.000007198 -0.000013320 0.000038688 0.000034832 0.000023284 -0.000013468 -0.000011926 -0.000008499 0.000048006 -0.000009897 0.000005540 -0.000003146 0.000000119 -0.000007376 0.000009896 0.000009106 -0.000052394 -0.000019412 -0.000043763 -0.000032182 -0.000041261 0.000028289 -0.000066218 0.000037748 -0.000041586 0.000001261 0.000010800 0.000031922 -0.000002486 0.000027877 -0.000000932 -0.000014673 0.000002347 0.000018744 -0.000006132 -0.000009128 -0.000029130 0.000015187 -0.000023073 -0.000004160 0.000002102 -0.000003563 -0.000003062 0.000013836 0.000002004 0.000001958 -0.000002288 0.000008125 -0.000008106 -0.000001455 -0.000007997 -0.000002031 0.000003430 -0.000002066 0.000002777 0.000001913 -0.000008810 -0.000000881 -0.000011845 -0.000008983 -0.000003961 -0.000015349 0.000010725 -0.000009391 -0.000004651 -0.000017121 0.000004652 0.000003090 -0.000001691 0.000004261 312.1476999999998 AuxInfo=1/0/N:23,19,15,18,17,14,12,11,16,20,13,21,22,9,10,3,5,4,8,6,7,2,1/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1,21.1/rA:37OOOOO1O1O1O1N2NC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6s7;;s1s11;s2s11;s11;;s10s14;s15;s13;s16s18;s9s15;s3s5s17;s4s8s20;s2;s12;s12;s15;s15;s14;s17;s17;s18;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000289109 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H14N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1476999999998 0 1 AuxInfo=1/0/N:23,19,15,18,17,14,12,11,16,20,13,21,22,9,10,3,5,4,8,6,7,2,1/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1,21.1/rA:37OOOOO1O1O1O1N2NC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6s7;;s1s11;s2s11;s11;;s10s14;s15;s13;s16s18;s9s15;s3s5s17;s4s8s20;s2;s12;s12;s15;s15;s14;s17;s17;s18;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28803.inp" -scrdir="/scratch/" chk=000289109-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 000289109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000043 0.080196 0.028318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.582478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.4991055533 258 608 258 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1476999999998 AuxInfo=1/0/N:23,19,15,18,17,14,12,11,16,20,13,21,22,9,10,3,5,4,8,6,7,2,1/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1,21.1/rA:37OOOOO1O1O1O1N2NC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6s7;;s1s11;s2s11;s11;;s10s14;s15;s13;s16s18;s9s15;s3s5s17;s4s8s20;s2;s12;s12;s15;s15;s14;s17;s17;s18;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998576 0.000000 4.802355 4.098068 0.000000 4.108454 6.193895 7.091175 0.000000 4.759025 5.424562 2.322790 6.654202 0.000000 6.874556 6.392045 8.454035 10.880525 8.853911 0.000000 5.927881 6.353390 8.730393 9.604727 8.755311 2.283352 0.000000 4.690574 6.582633 6.029800 2.322844 5.236533 11.442682 10.438767 0.000000 1.446220 3.896112 5.400902 2.667147 5.208815 8.261016 7.155967 3.562474 0.000000 5.787581 5.661619 7.977005 9.711092 8.257887 1.293610 1.293487 10.390495 7.130782 0.000000 2.403370 2.385808 5.520083 6.282781 6.054654 4.814988 4.178132 7.050436 3.679222 3.782419 0.000000 1.497765 2.789853 5.775083 4.879636 6.072290 6.166728 5.133306 5.927319 2.394854 5.025356 1.507382 0.000000 3.066468 1.389075 4.695750 6.849429 5.732435 5.016823 5.013378 7.335375 4.299170 4.275282 1.433093 2.550338 0.000000 3.416643 3.672913 6.477678 7.288892 6.792087 3.651286 2.774436 8.095384 4.710484 2.491641 1.403909 2.534334 2.441010 0.000000 2.695800 4.548805 3.781012 3.810305 2.902146 8.824805 8.095778 2.910592 2.524295 7.884182 4.848909 4.179935 5.018778 5.798393 0.000000 4.588796 4.187694 6.717020 8.593329 7.198842 2.374927 2.374892 9.227335 5.963387 1.474344 2.440934 3.830370 2.800956 1.413827 6.727262 0.000000 3.026042 3.674638 2.408635 4.712707 2.481268 8.601375 8.244254 3.816012 3.193610 7.795896 4.666453 4.306780 4.385213 5.774178 1.550626 6.503232 0.000000 4.345681 2.478716 5.030352 8.233542 6.210653 4.179749 4.802497 8.575533 5.654994 3.775044 2.479053 3.856835 1.419598 2.832385 6.074153 2.428066 5.318456 0.000000 4.977530 3.742651 6.076848 9.019732 6.938739 2.774659 3.648808 9.451081 6.371376 2.489931 2.852764 4.360006 2.446072 2.463407 6.857096 1.410359 6.317300 1.405665 0.000000 2.268225 4.515012 4.913084 2.428342 4.398310 9.058598 8.067055 2.423946 1.324504 7.990036 4.646244 3.566149 5.055206 5.672193 1.514349 6.819146 2.520713 6.323770 7.109953 0.000000 4.099176 4.352921 1.412646 6.125720 1.248006 8.549051 8.485363 4.931059 4.553755 7.917566 5.331104 5.328818 4.859742 6.255104 2.541474 6.711247 1.512954 5.440607 6.356365 3.867841 0.000000 3.665957 5.744662 5.935949 1.393640 5.335204 10.508503 9.414261 1.257301 2.399262 9.408890 6.012716 4.789517 6.424633 7.051189 2.578887 8.252231 3.555924 7.732149 8.561537 1.494255 4.880545 0.000000 4.309724 1.474673 3.726876 7.153876 5.583317 7.070331 7.426248 7.250401 5.087159 6.560221 3.749343 4.261354 2.465016 4.904680 5.284313 5.114236 4.056929 2.892993 4.298236 5.469752 4.434861 6.592780 0.000000 2.110716 2.618254 5.982163 4.671703 6.552848 6.885210 5.968200 5.903066 2.512773 5.795734 2.179955 1.103127 2.805612 3.346349 4.533003 4.540140 4.488778 4.177795 4.886748 3.721003 5.659784 4.747508 4.000108 0.000000 2.126744 3.874477 6.740785 4.947413 6.783003 6.249612 4.839656 6.246364 2.727031 5.011715 2.174961 1.103632 3.473186 2.653894 4.725645 4.062647 5.137496 4.650839 4.888356 3.961472 6.166553 5.052554 5.348505 1.807050 0.000000 2.531791 4.644297 3.988108 4.468241 2.807014 8.067436 7.294438 3.795558 2.792887 7.134174 4.486376 3.994903 4.803247 5.218042 1.104864 6.094522 2.174031 5.746397 6.335419 2.148853 2.724271 3.368690 5.500981 4.600774 4.431815 0.000000 3.759462 5.576406 4.176279 3.981428 2.890982 9.792215 9.053235 2.457535 3.384526 8.872039 5.942531 5.244717 6.092570 6.851691 1.100704 7.759336 2.191041 7.102160 7.879445 2.149182 2.845159 2.614836 6.189069 5.569093 5.722259 1.787826 0.000000 3.659729 4.561896 7.268751 7.229645 7.311856 3.968577 2.422816 8.198622 4.797941 2.684050 2.178952 2.765791 3.445024 1.093878 6.075600 2.166558 6.311913 3.925723 3.441771 5.812688 6.875060 7.111393 5.882277 3.653128 2.427783 5.428211 7.083865 0.000000 3.770541 4.094545 2.708744 4.599582 3.115891 9.544021 9.214180 3.527754 3.613859 8.744297 5.435941 4.956858 5.054065 6.647935 2.200386 7.399204 1.107374 6.019743 7.137343 2.835948 2.130334 3.464978 4.249709 4.914850 5.811208 3.097557 2.510216 7.203687 0.000000 2.428389 2.574698 2.563650 4.870169 3.219672 7.795806 7.491572 4.478729 2.905009 6.985768 3.711906 3.471801 3.330981 4.907123 2.198173 5.625846 1.104116 4.334531 5.398795 2.717299 2.137823 3.941989 3.096223 3.601078 4.420112 2.575100 3.105342 5.536307 1.776783 0.000000 5.095817 2.761403 4.810542 8.819587 6.316043 4.829009 5.766884 8.996414 6.330143 4.649487 3.472553 4.738327 2.190014 3.925177 6.514360 3.416990 5.533418 1.092821 2.161875 6.878116 5.493954 8.245324 2.575551 4.919592 5.619130 6.286519 7.487323 5.018409 6.120675 4.586865 0.000000 6.032652 4.655954 6.632429 10.089463 7.551525 2.429190 3.972184 10.438688 7.437767 2.688027 3.945500 5.452794 3.448134 3.444006 7.774501 2.166346 7.166534 2.186267 1.093177 8.126775 7.036539 9.589298 4.974682 5.964462 5.956243 7.221850 8.762128 4.326409 7.981865 6.287121 2.512846 0.000000 5.130936 2.136592 4.676309 8.042602 6.597010 6.903574 7.466828 8.290102 5.957462 6.517991 4.114847 4.809148 2.771285 5.119226 6.352613 5.133472 5.158258 2.835591 4.175493 6.466296 5.481527 7.583260 1.105549 4.486168 5.839723 6.517023 7.280053 6.138961 5.342626 4.178679 2.314329 4.713898 0.000000 4.561651 2.130180 2.888327 7.551356 4.873941 7.014221 7.539240 7.339500 5.437388 6.606954 4.124508 4.764272 2.810670 5.156155 5.135946 5.212901 3.796368 2.941142 4.284341 5.624594 3.798153 6.806756 1.104914 4.712658 5.846123 5.273876 5.965514 6.160108 4.080801 2.987284 2.455077 4.843100 1.821750 0.000000 4.534779 2.050420 3.806439 6.741454 5.709185 8.119922 8.338599 6.791301 5.012171 7.545432 4.434745 4.615594 3.326146 5.709967 5.205381 6.081318 3.922613 3.958092 5.357519 5.282448 4.482560 6.210750 1.098887 4.161113 5.703208 5.636499 6.021160 6.611869 3.828244 3.082561 3.668843 6.066208 1.804480 1.800424 0.000000 5.623575 4.912578 0.996218 7.973368 2.385086 8.658923 9.101327 6.772315 6.287215 8.300180 6.214348 6.595013 5.362516 7.042878 4.501538 7.132058 3.271119 5.485665 6.421626 5.754594 1.970758 6.766383 4.449360 6.876553 7.532752 4.583772 4.774875 7.843728 3.587676 3.503932 5.178035 6.843810 5.295183 3.480730 4.617606 0.000000 5.092387 7.086902 7.764836 0.995836 7.271742 11.875191 10.578935 2.382042 3.654778 10.703485 7.272130 5.866079 7.805132 8.283335 4.524678 9.589021 5.417352 9.188482 10.002577 3.274474 6.790103 1.951461 7.967008 5.610867 5.914292 5.245595 4.497714 8.208477 5.167368 5.679946 9.740292 11.069746 8.860315 8.359047 7.470353 8.628340 0.000000 C13H14N2O8 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 0 312.1476999999998 AuxInfo=1/0/N:23,19,15,18,17,14,12,11,16,20,13,21,22,9,10,3,5,4,8,6,7,2,1/E:(20,21)/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,19.1,20.1,21.1/rA:37OOOOO1O1O1O1N2NC3CC3C3CC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1;s6s7;;s1s11;s2s11;s11;;s10s14;s15;s13;s16s18;s9s15;s3s5s17;s4s8s20;s2;s12;s12;s15;s15;s14;s17;s17;s18;s19;s23;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3538070 0.1282027 0.1115541 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 11537 LenP2D= 36161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1212.94189142047 -1212.97467146222 -0.032780041750 -1206.83569102125 6.138980440965 -1213.05342038663 -6.217729365380 -1213.35460359078 -0.301183204152 -1213.18962820311 0.164975387670 -1213.44512749090 -0.255499287789 -1213.49373680876 -0.048609317864 -1213.49651185763 -0.002775048870 -1213.49824604973 -0.001734192094 -1213.49877431605 -0.000528266321 -1213.49884197637 -0.000067660317 -1213.49884987430 -0.000007897930 -1213.49900216050 -0.000152286209 -1213.49893050581 0.000071654694 -1213.49901022680 -0.000079720985 -1213.49901395478 -0.000003727986 -1213.49901423131 -0.000000276526 -1213.49901436734 -0.000000136033 -1213.49901444897 -0.000000081627 -1213.49901445863 -0.000000009660 -1213.49901445931 -0.000000000677 -1213.49901445947 -0.000000000169 -1213.49901445952 -0.000000000050 -1213.49901446 24 1.208234854285e+03 -6.653481330255e+03 2.326248355958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862129. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 7.65D+02 1.19D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 6.06D+02 5.33D+00. 111 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.46D+00 8.77D-02. 111 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.30D-03 4.08D-03. 92 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.19D-07 3.78D-05. 23 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.54D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.88D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 562 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.455 -2.431 187.401 26.935 15.482 141.224 535.297 4.008 393.128 64.298 48.836 285.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3583.600S 2018-04-13T22:42:55.000+02:00 -18.83499 -18.83237 -18.82372 -18.82143 -18.79983 -18.79966 -18.78073 -18.78055 -14.21176 -14.07896 -10.05451 -10.05103 -10.01143 -9.98012 -9.97834 -9.97516 -9.97357 -9.95509 -9.95276 -9.95006 -9.94773 -9.93037 -9.92196 -1.10871 -1.03126 -1.02806 -1.01388 -1.00884 -0.95315 -0.94920 -0.94878 -0.83925 -0.82498 -0.75785 -0.73920 -0.73165 -0.69040 -0.67125 -0.64170 -0.63099 -0.61802 -0.58341 -0.55571 -0.53945 -0.52226 -0.51459 -0.48963 -0.48648 -0.48310 -0.47000 -0.46937 -0.44709 -0.44437 -0.43948 -0.43757 -0.42949 -0.42832 -0.42061 -0.41673 -0.41382 -0.40451 -0.40335 -0.39034 -0.38030 -0.37655 -0.36606 -0.36183 -0.35357 -0.34841 -0.34418 -0.33589 -0.31990 -0.31849 -0.31314 -0.28970 -0.28660 -0.27326 -0.26505 -0.25850 -0.25766 -0.24774 -0.24552 -0.23868 -0.23813 -0.23581 -0.13841 -0.11549 -0.08331 -0.06328 -0.05238 -0.00406 0.00704 0.01470 0.02569 0.03010 0.05027 0.05941 0.06570 0.08264 0.08774 0.09862 0.10664 0.10872 0.12045 0.12349 0.12515 0.12985 0.13717 0.14481 0.14602 0.15279 0.15725 0.16146 0.16867 0.17016 0.17116 0.19102 0.19852 0.20076 0.20269 0.20663 0.22060 0.23105 0.23215 0.24136 0.25440 0.25522 0.26549 0.27074 0.28119 0.28225 0.28505 0.30133 0.30217 0.31450 0.32154 0.32432 0.33006 0.33423 0.34314 0.35054 0.35418 0.35787 0.36067 0.36674 0.37012 0.38284 0.38868 0.39051 0.40662 0.41416 0.41548 0.42469 0.43672 0.44424 0.45606 0.45900 0.48125 0.48798 0.49450 0.49782 0.51210 0.51639 0.53123 0.53355 0.54218 0.56265 0.57171 0.57573 0.57969 0.59938 0.61026 0.61793 0.62480 0.62798 0.64239 0.65551 0.65927 0.67341 0.68541 0.69306 0.70774 0.71623 0.72867 0.73981 0.74375 0.75590 0.76874 0.77662 0.80615 0.81032 0.81867 0.83260 0.85002 0.86044 0.86681 0.87631 0.88859 0.89102 0.90582 0.92335 0.93607 0.94152 0.97751 0.98625 1.01004 1.01484 1.02617 1.04219 1.05254 1.06197 1.08373 1.09150 1.12623 1.14133 1.15469 1.16498 1.18715 1.23532 1.25464 1.30003 1.34432 1.37160 1.37711 1.41234 1.43351 1.46777 1.53803 1.55463 1.59714 1.68165 1.69181 1.73726 1.74895 1.78289 22.26048 22.31485 22.40578 22.48911 22.50164 22.54536 22.55055 22.58462 22.61527 22.62312 22.65686 22.68353 22.74827 31.34457 31.46876 41.43895 41.44679 41.45016 41.47455 41.51104 41.52178 41.53251 41.55673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O O O 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 -0.254584 -0.263316 -0.435838 -0.393430 -0.221350 -0.213308 -0.211290 -0.231132 0.074431 0.017273 0.392163 -0.391719 0.201003 -0.541315 -0.456851 0.399068 -0.501903 -0.309851 -0.379333 0.020300 0.199755 0.128038 -0.540318 0.244053 0.228612 0.257387 0.272860 0.296504 0.265913 0.309252 0.255300 0.288753 0.227095 0.252462 0.252620 0.377532 0.385164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O N N C C C C C C C C C C C C C -0.254584 -0.263316 -0.058306 -0.008266 -0.221350 -0.213308 -0.211290 -0.231132 0.074431 0.017273 0.392163 0.080946 0.201003 -0.244810 0.073397 0.399068 0.073262 -0.054552 -0.090580 0.020300 0.199755 0.128038 0.191859 0.00000 8.13789803e-01 1.37648318e+00 2.29323468e+00 2.78455167e+02 -2.43146751e+00 1.87400714e+02 2.69350029e+01 1.54818912e+01 1.41223600e+02 -3.5008 -0.0008 -0.0008 -0.0006 2.9578 5.1427 13.7824 23.4341 34.8990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5939 23.4197 34.8985 35.8206 43.7851 48.0942 65.0401 88.1156 90.1951 107.7186 113.5261 146.8003 155.6753 166.5940 194.1164 213.8676 224.1093 226.2910 262.8548 286.3973 297.7942 313.0505 340.3452 357.1922 389.9811 420.9299 463.3481 477.5312 498.6993 504.5691 523.8909 536.0436 549.4696 585.2852 602.5173 609.2657 619.0673 631.3451 640.8080 696.4258 723.4591 732.1282 743.4580 764.7330 770.5963 817.2783 829.6541 884.3904 897.3726 912.6493 929.6657 953.3385 972.6412 978.1933 987.9896 994.6475 1029.2973 1043.8995 1079.9471 1088.8248 1118.4773 1133.0048 1150.1943 1156.1528 1184.5314 1198.4804 1216.2647 1220.9685 1248.0017 1249.4562 1272.4828 1285.0981 1303.1554 1342.1420 1361.2052 1364.3300 1377.8703 1409.5913 1430.5450 1443.8244 1446.2174 1453.3234 1463.5941 1469.6343 1473.9658 1489.1532 1543.2582 1593.4483 1614.5194 1616.0316 1677.5348 2981.2091 3002.5547 3021.2511 3029.4467 3065.8668 3083.2025 3091.2747 3110.8212 3140.4742 3167.9838 3170.4200 3186.8609 3508.0665 3515.6203 7.9710 8.9565 12.2191 7.4621 11.0352 7.5815 7.2634 4.1428 4.6563 4.8521 3.6448 3.8854 6.1305 5.1059 3.0895 4.5638 2.5274 1.5876 9.4866 3.6795 5.0314 5.4100 4.9007 5.4611 5.8500 5.4077 5.4287 3.9594 2.8461 2.6913 3.1043 3.6006 4.1177 3.8701 4.9572 2.0255 5.3211 3.8842 1.3458 6.0948 5.5865 5.4200 5.5015 5.6850 2.0575 3.0504 1.5827 4.8289 8.8317 4.0964 2.0986 2.8609 7.9749 1.3776 1.8448 3.6808 2.9520 2.7288 2.5017 1.9225 1.2593 1.6247 1.4888 1.5011 1.1216 2.3248 1.5884 4.9874 1.6146 2.9911 1.4021 1.1391 1.6122 1.4071 7.0442 2.5080 1.9761 8.7138 2.0279 1.4709 1.1590 1.1013 1.1259 1.1522 1.0540 2.4091 9.3895 8.4310 7.0748 8.7501 8.0749 1.0319 1.0627 1.0570 1.0618 1.0970 1.1054 1.1087 1.1006 1.1011 1.0885 1.0925 1.0967 1.0639 1.0641 0.0009 0.0029 0.0088 0.0056 0.0125 0.0103 0.0181 0.0190 0.0223 0.0332 0.0277 0.0493 0.0875 0.0835 0.0686 0.1230 0.0748 0.0479 0.3862 0.1778 0.2629 0.3124 0.3345 0.4105 0.5242 0.5645 0.6867 0.5320 0.4170 0.4037 0.5020 0.6096 0.7325 0.7811 1.0603 0.4430 1.2015 0.9122 0.3256 1.7416 1.7227 1.7117 1.7916 1.9588 0.7198 1.2005 0.6419 2.2253 4.1902 2.0103 1.0686 1.5320 4.4451 0.7766 1.0610 2.1455 1.8427 1.7521 1.7191 1.3428 0.9282 1.2288 1.1604 1.1822 0.9272 1.9674 1.3844 4.3806 1.4816 2.7512 1.3376 1.1083 1.6131 1.4933 7.6901 2.7505 2.2104 10.2010 2.4452 1.8066 1.4283 1.3705 1.4210 1.4663 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