Gaussian 09 GINC-KIMIK2123 CBGUSER 000005464 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 291.08996099999985 0 1 AuxInfo=1/0/N:20,13,16,15,18,11,12,14,19,17,10,9,8,7,5,6,4,2,3,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1,16.1,20.4/rA:33P4OOOOO1O1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s18;s11;s12;s13;s13;s14;s15;s15;s16;s10;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14039.inp" -scrdir="/scratch/" chk=000005464.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005464 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 31 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 18 18 20 20 20 3 4 5 6 12 14 11 15 30 17 19 14 16 17 17 19 29 12 13 21 15 22 14 23 24 25 26 27 18 28 19 20 31 32 33 1.6153 1.6166 1.6181 1.5007 1.441 1.4374 1.4237 1.4214 0.9808 1.2328 1.2282 1.4337 1.3913 1.4138 1.3992 1.3867 1.0162 1.5234 1.5122 1.0936 1.5209 1.097 1.5238 1.097 1.0946 1.0965 1.0946 1.0944 1.3387 1.0837 1.4872 1.4949 1.0949 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 12 1 1 1 14 14 16 17 17 19 3 3 3 12 12 13 2 2 2 11 11 15 11 11 11 14 14 23 2 2 2 9 9 13 4 4 4 12 12 26 9 9 18 7 7 9 16 16 19 8 8 10 18 18 18 31 31 32 1 1 1 1 1 1 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 14 11 15 30 16 17 17 19 29 29 12 13 21 13 21 21 11 15 22 15 22 22 14 23 24 23 24 24 9 13 25 13 25 25 12 26 27 26 27 27 18 28 28 9 10 10 19 20 20 10 18 18 31 32 33 32 33 33 102.8726 104.0676 114.4027 104.5685 115.0007 114.5287 108.201 119.2797 118.043 118.8959 118.6391 121.3497 120.0112 126.9784 116.4306 116.591 112.4332 107.8302 108.906 100.894 113.2747 113.2582 105.1211 109.8734 106.6417 115.9788 110.0206 108.784 102.0367 109.8538 114.0412 111.2989 111.4356 108.1334 109.4057 107.2182 107.2099 112.8686 109.7008 110.25 111.4299 108.4128 107.2909 110.7435 110.4997 108.3381 124.6377 116.9624 118.3908 123.6907 121.1075 115.2018 118.355 123.6014 118.0436 123.5768 121.6073 114.8159 110.434 111.9847 110.441 107.6647 108.5307 107.6576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 14 14 14 12 12 12 1 1 1 1 1 1 16 16 16 17 17 17 14 14 17 17 14 14 16 16 19 19 29 29 17 17 29 29 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 2 2 2 11 11 11 22 22 22 11 11 11 23 23 23 24 24 24 9 9 28 28 16 16 20 20 16 16 16 19 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 3 3 3 4 4 4 5 5 5 12 12 12 14 14 14 11 11 11 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 11 11 11 15 15 15 30 30 30 11 15 22 9 13 25 12 13 21 12 26 27 2 13 25 2 13 25 18 28 18 28 7 10 7 10 7 9 7 9 8 18 8 18 2 15 22 2 15 22 2 15 22 14 23 24 14 23 24 14 23 24 4 26 27 4 26 27 4 26 27 2 9 25 2 9 25 2 9 25 19 20 19 20 8 10 8 10 31 32 33 31 32 33 47.9325 -60.9279 173.3642 -50.7444 57.7377 -175.7866 -174.1749 78.2217 -48.5469 -23.2701 -148.7317 93.5318 -124.3353 -1.6158 116.765 -48.2664 -158.6054 78.1226 53.681 -68.4383 174.7586 32.9568 -86.3305 150.301 -147.0618 93.6508 -29.7177 -179.9918 1.126 0.0266 -178.8556 0.0233 179.9911 -179.9956 -0.0279 179.9684 -0.0002 -0.0134 -179.982 -179.9619 0.0285 0.0198 -179.9897 -76.054 45.5055 169.4772 38.5789 160.1384 -75.8899 159.9468 -78.4937 45.478 79.9166 -161.9282 -40.3672 -38.1255 80.0297 -158.4093 -159.5051 -41.3498 80.2112 70.7835 -168.4531 -48.4015 -48.2087 72.5547 -167.3937 -172.8191 -52.0557 67.9959 25.7236 146.2692 -90.6672 -91.3956 29.1501 152.2137 147.8116 -91.6428 31.4208 0.0039 179.9928 178.8714 -1.1397 179.961 -0.0297 -0.0285 179.9809 119.9283 -0.0471 -120.0184 -60.0829 179.9417 59.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9728 LenP2D= 31247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.52D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00203 0.00655 0.00720 0.00754 0.01307 0.01433 0.01502 0.01590 0.01634 0.01651 0.01786 0.02126 0.02384 0.03132 0.03525 0.04103 0.04422 0.04510 0.04632 0.04930 0.05151 0.05203 0.05773 0.05982 0.06042 0.06880 0.06928 0.07164 0.07388 0.08346 0.08416 0.08809 0.09068 0.11092 0.11810 0.12120 0.13041 0.13168 0.13798 0.15193 0.15909 0.16008 0.16017 0.16035 0.16207 0.16354 0.17132 0.18105 0.20017 0.21304 0.22659 0.24035 0.24406 0.24881 0.24949 0.25060 0.25306 0.25640 0.27172 0.28389 0.30224 0.30755 0.32741 0.32937 0.33903 0.34034 0.34067 0.34122 0.34225 0.34261 0.34267 0.34315 0.34354 0.34469 0.35425 0.35797 0.36813 0.38197 0.39147 0.40864 0.42205 0.43092 0.43210 0.44972 0.46372 0.46830 0.47961 0.51280 0.56452 0.67179 0.89624 0.91594 RFO step: Lambda=-1.43327157D-08. 1 2 3 0.00194653 0.00000171 0.00000000 0.00000098 0.00000008 0.00000008 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 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 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 3.26020 3.26152 3.28547 2.97178 2.79931 2.81054 2.82423 2.81282 1.87150 2.38120 2.38956 2.78532 2.64360 2.68535 2.64864 2.69511 1.93758 2.93548 2.89396 2.08542 2.90130 2.10401 2.92952 2.08881 2.07906 2.08082 2.09140 2.07992 2.59574 2.06551 2.78399 2.84986 2.08803 2.08543 2.08830 1.77975 1.75651 2.02628 1.79403 2.02264 2.04297 1.90508 2.07424 2.01776 2.00030 2.10189 2.05458 2.12635 2.23987 2.01273 2.03058 1.97623 1.82473 1.89230 1.79075 1.96799 2.00781 1.84176 1.92191 1.89972 2.05431 1.87949 1.86261 1.79636 1.92581 1.94424 1.93846 1.95392 1.90364 1.89842 1.84407 1.90768 1.99677 1.86171 1.95390 1.99819 1.89812 1.81261 1.91051 1.91857 1.92351 2.15908 2.00338 2.12007 2.15436 2.15036 1.97835 2.06789 2.15752 2.05766 2.09858 2.19007 1.99453 1.93198 1.94655 1.93202 1.89908 1.85497 1.89648 0.83384 -1.01046 3.04921 -0.86880 0.94611 -3.08653 -2.39362 2.05670 -0.18115 -0.23278 -2.46672 1.78029 -2.33140 -0.18002 1.92537 -0.81267 -2.74820 1.38504 0.92410 -1.21873 3.01624 0.84800 -1.20897 2.90378 -2.26518 1.96104 -0.20940 -3.13731 -0.03403 -0.02533 3.07795 -0.02451 3.13287 -3.13726 0.02012 -3.12583 0.00002 0.01070 3.13654 3.13155 -0.01502 -0.00493 3.13168 -1.40219 0.74983 2.85408 0.55418 2.70620 -1.47274 2.72429 -1.40687 0.69737 1.41552 -2.79807 -0.68099 -0.65088 1.41871 -2.74740 -2.79443 -0.72483 1.39224 1.28710 -2.85998 -0.74487 -0.82387 1.31223 -2.85584 -2.93688 -0.80077 1.31433 0.52345 2.61113 -1.55151 -1.53727 0.55041 2.67095 2.61329 -1.58221 0.53833 0.00832 3.13312 -3.09248 0.03231 -3.13641 0.01047 0.02101 -3.11530 2.14642 0.02932 -2.08450 -1.01188 -3.12898 1.04040 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00056 0.00057 0.00057 -0.00030 -0.00037 -0.00031 0.00016 0.00027 0.00018 -0.00045 -0.00042 -0.00044 0.00049 0.00047 0.00041 -0.00050 -0.00046 -0.00052 0.00000 0.00005 0.00005 -0.00252 -0.00261 -0.00244 -0.00281 -0.00290 -0.00273 -0.00013 -0.00011 0.00017 0.00019 0.00003 0.00000 -0.00027 -0.00029 0.00027 0.00028 0.00006 0.00008 -0.00010 -0.00013 0.00011 0.00008 0.00025 0.00018 0.00027 0.00024 0.00017 0.00026 0.00031 0.00023 0.00032 -0.00004 -0.00014 -0.00007 0.00006 -0.00004 0.00002 -0.00001 -0.00010 -0.00004 0.00000 -0.00008 -0.00003 0.00007 -0.00001 0.00005 -0.00001 -0.00009 -0.00003 -0.00031 -0.00026 -0.00035 -0.00022 -0.00018 -0.00027 -0.00021 -0.00017 -0.00026 0.00001 0.00004 -0.00001 0.00002 -0.00007 -0.00003 -0.00010 -0.00007 -0.00082 -0.00083 -0.00081 -0.00078 -0.00079 -0.00078 3.26027 3.26154 3.28543 2.97176 2.79937 2.81035 2.82427 2.81287 1.87147 2.38123 2.38956 2.78550 2.64358 2.68528 2.64863 2.69513 1.93758 2.93546 2.89393 2.08542 2.90127 2.10400 2.92958 2.08881 2.07905 2.08082 2.09139 2.07992 2.59575 2.06550 2.78398 2.84987 2.08804 2.08543 2.08829 1.77965 1.75646 2.02632 1.79406 2.02268 2.04297 1.90507 2.07406 2.01768 2.00038 2.10209 2.05437 2.12637 2.23984 2.01274 2.03059 1.97613 1.82477 1.89229 1.79074 1.96804 2.00785 1.84171 1.92187 1.89971 2.05434 1.87952 1.86265 1.79635 1.92576 1.94433 1.93840 1.95391 1.90366 1.89844 1.84416 1.90772 1.99671 1.86175 1.95378 1.99820 1.89806 1.81260 1.91051 1.91861 1.92354 2.15905 2.00334 2.12015 2.15428 2.15041 1.97838 2.06792 2.15749 2.05766 2.09858 2.19008 1.99451 1.93203 1.94655 1.93197 1.89906 1.85497 1.89649 0.83440 -1.00990 3.04979 -0.86910 0.94574 -3.08684 -2.39345 2.05697 -0.18097 -0.23322 -2.46714 1.77985 -2.33091 -0.17955 1.92578 -0.81316 -2.74865 1.38453 0.92410 -1.21868 3.01629 0.84547 -1.21158 2.90133 -2.26799 1.95815 -0.21213 -3.13744 -0.03414 -0.02516 3.07814 -0.02449 3.13288 -3.13753 0.01983 -3.12556 0.00030 0.01076 3.13662 3.13146 -0.01515 -0.00482 3.13176 -1.40194 0.75001 2.85434 0.55442 2.70637 -1.47248 2.72460 -1.40664 0.69770 1.41548 -2.79821 -0.68107 -0.65083 1.41867 -2.74738 -2.79443 -0.72494 1.39220 1.28709 -2.86007 -0.74490 -0.82380 1.31223 -2.85579 -2.93689 -0.80087 1.31430 0.52314 2.61087 -1.55186 -1.53749 0.55023 2.67069 2.61308 -1.58238 0.53807 0.00833 3.13316 -3.09250 0.03234 -3.13647 0.01044 0.02091 -3.11536 2.14560 0.02849 -2.08531 -1.01266 -3.12977 1.03962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.008866 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.472003e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 4 5 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 18 18 20 20 20 3 4 5 6 12 14 11 15 30 17 19 14 16 17 17 19 29 12 13 21 15 22 14 23 24 25 26 27 18 28 19 20 31 32 33 1.7252 1.7259 1.7386 1.5726 1.4813 1.4873 1.4945 1.4885 0.9904 1.2601 1.2645 1.4739 1.3989 1.421 1.4016 1.4262 1.0253 1.5534 1.5314 1.1036 1.5353 1.1134 1.5502 1.1053 1.1002 1.1011 1.1067 1.1006 1.3736 1.093 1.4732 1.5081 1.1049 1.1036 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 3 3 4 4 5 12 1 1 1 14 14 16 17 17 19 3 3 3 12 12 13 2 2 2 11 11 15 11 11 11 14 14 23 2 2 2 9 9 13 4 4 4 12 12 26 9 9 18 7 7 9 16 16 19 8 8 10 18 18 18 31 31 32 1 1 1 1 1 1 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 14 11 15 30 16 17 17 19 29 29 12 13 21 13 21 21 11 15 22 15 22 22 14 23 24 23 24 24 9 13 25 13 25 25 12 26 27 26 27 27 18 28 28 9 10 10 19 20 20 10 18 18 31 32 33 32 33 33 101.9719 100.6409 116.097 102.7904 115.8885 117.0533 109.1531 118.8452 115.6093 114.6086 120.4296 117.7186 121.831 128.3349 115.3209 116.3437 113.2296 104.5494 108.4208 102.6025 112.7578 115.0389 105.5248 110.1171 108.8457 117.7033 107.6869 106.7198 102.9237 110.3405 111.397 111.0655 111.9511 109.0704 108.7717 105.6573 109.302 114.4067 106.6684 111.9502 114.488 108.7543 103.8549 109.4643 109.9259 110.2089 123.7064 114.785 121.4713 123.4359 123.2066 113.351 118.4814 123.6165 117.8953 120.2396 125.4816 114.2781 110.6944 111.5293 110.6964 108.8092 106.2818 108.6601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 5 6 3 5 6 3 4 6 14 14 14 12 12 12 1 1 1 1 1 1 16 16 16 17 17 17 14 14 17 17 14 14 16 16 19 19 29 29 17 17 29 29 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 2 2 2 11 11 11 22 22 22 11 11 11 23 23 23 24 24 24 9 9 28 28 16 16 20 20 16 16 16 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 3 3 3 4 4 4 5 5 5 12 12 12 14 14 14 11 11 11 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 11 11 11 15 15 15 30 30 30 11 15 22 9 13 25 12 13 21 12 26 27 2 13 25 2 13 25 18 28 18 28 7 10 7 10 7 9 7 9 8 18 8 18 2 15 22 2 15 22 2 15 22 14 23 24 14 23 24 14 23 24 4 26 27 4 26 27 4 26 27 2 9 25 2 9 25 2 9 25 19 20 19 20 8 10 8 10 31 32 33 31 32 47.7754 -57.8952 174.7071 -49.7786 54.2082 -176.8453 -137.1442 117.8401 -10.3794 -13.3372 -141.3326 102.0033 -133.5791 -10.3146 110.3154 -46.5625 -157.46 79.3572 52.9468 -69.8279 172.818 48.5865 -69.2688 166.3741 -129.7852 112.3595 -11.9976 -179.7546 -1.95 -1.4512 176.3534 -1.4045 179.5003 -179.7519 1.1529 -179.0967 0.0009 0.613 179.7105 179.4249 -0.8606 -0.2823 179.4323 -80.3395 42.9621 163.5265 31.7519 155.0536 -84.382 156.0906 -80.6078 39.9566 81.1035 -160.3176 -39.018 -37.293 81.2859 -157.4145 -160.1088 -41.5299 79.7697 73.7453 -163.8649 -42.6781 -47.2044 75.1855 -163.6278 -168.2708 -45.881 75.3058 29.9913 149.6069 -88.8951 -88.0792 31.5364 153.0344 149.7304 -90.6541 30.844 0.4766 179.5145 -177.1863 1.8515 -179.7028 0.6001 1.2038 -178.4933 122.9805 1.6797 -119.4328 -57.9764 -179.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.08996099999985 AuxInfo=1/0/N:20,13,16,15,18,11,12,14,19,17,10,9,8,7,5,6,4,2,3,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1,16.1,20.4/rA:33P4OOOOO1O1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s18;s11;s12;s13;s13;s14;s15;s15;s16;s10;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683813 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3.130481 2.681509 0.000000 1.738594 4.810586 2.665862 2.707419 0.000000 1.572599 5.094018 2.799356 2.796784 2.825390 0.000000 6.298210 3.986929 5.041315 6.221826 7.631734 6.764614 0.000000 9.841909 6.234786 8.504111 9.323106 10.752250 10.768208 4.675115 0.000000 5.730617 2.407344 4.410586 5.368851 6.696291 6.706271 2.362277 4.117431 0.000000 7.888637 4.631067 6.553618 7.530538 8.984274 8.655261 2.342377 2.334404 2.358529 0.000000 2.774495 2.416433 1.494517 3.075298 3.148583 4.151770 5.008795 7.686249 3.707368 6.007652 0.000000 3.161605 1.481330 2.545177 2.543075 3.607643 4.617974 5.187229 7.388148 3.548058 5.888151 1.553388 0.000000 3.996400 2.420685 2.393480 4.246851 4.616120 5.135036 3.839139 6.398161 2.542442 4.690164 1.531417 2.407557 0.000000 4.261498 1.487276 2.962803 4.033540 5.273077 5.268190 2.812470 5.591264 1.473928 3.715255 2.410477 2.419091 1.550235 0.000000 2.723084 2.473041 3.026834 1.488481 3.098368 4.115112 6.231060 8.629227 4.840651 7.103533 2.643414 1.535302 3.812071 3.667667 0.000000 6.523535 2.876110 5.259036 5.988189 7.239087 7.683442 3.627453 3.632726 1.398935 2.716276 4.223568 3.808974 3.195600 2.493619 5.135839 0.000000 6.538011 3.558481 5.216126 6.277637 7.699246 7.262674 1.260076 3.660988 1.421024 1.401597 4.815972 4.803250 3.553821 2.477941 5.987518 2.464396 0.000000 7.888560 4.182117 6.606181 7.309768 8.605928 9.015155 4.171583 2.435560 2.444693 2.435612 5.576060 5.150809 4.468249 3.778913 6.432112 1.373604 2.911539 0.000000 8.579866 4.999426 7.247453 8.085730 9.493182 9.525928 3.685104 1.264501 2.855501 1.426189 6.437397 6.153432 5.168816 4.329340 7.411623 2.446878 2.545232 1.473224 0.000000 8.907841 5.177346 7.691546 8.223890 9.427132 10.152410 5.679254 2.928598 3.842375 3.818022 6.494963 5.937207 5.540870 5.031202 7.153298 2.540631 4.419259 1.508082 2.554138 0.000000 3.155003 3.373042 2.119844 3.658013 2.909660 4.569618 5.977268 8.373178 4.572381 6.844093 1.103555 2.226458 2.234637 3.409375 3.112820 4.891544 5.727632 6.191183 7.155334 6.948175 0.000000 4.096938 2.121203 3.458510 3.451699 4.174000 5.617203 5.798488 7.292904 3.821041 6.103010 2.168773 1.113393 2.828878 3.020581 2.140177 3.673951 5.201254 4.918628 6.113953 5.446014 2.425197 0.000000 4.896218 2.921173 3.352492 5.044242 5.248311 6.137182 4.345573 6.030867 2.653599 4.663639 2.178033 2.824763 1.105348 2.203824 4.335798 2.837457 3.783542 3.993033 4.861251 4.872329 2.489898 2.809017 0.000000 4.205358 3.346585 2.483408 4.809999 4.893504 5.095873 3.734397 6.737189 3.079249 4.891440 2.187468 3.372799 1.100189 2.211055 4.643244 3.933441 3.723680 5.084956 5.554140 6.247101 2.728463 3.880441 1.796351 0.000000 4.098489 2.122999 2.905944 4.009204 5.393654 4.803807 2.285860 5.991074 2.077495 3.855679 2.919279 3.083944 2.211754 1.101125 4.043318 3.358928 2.470886 4.513231 4.769246 5.877627 3.982595 3.901465 3.090367 2.434422 0.000000 3.017498 3.411368 3.496294 2.121246 2.739670 4.459705 7.204117 9.418984 5.689839 8.000177 3.023839 2.171260 4.374628 4.530792 1.106722 5.844095 6.913879 7.124155 8.212633 7.700411 3.100810 2.371632 4.755151 5.187834 4.992951 0.000000 3.620045 2.597136 3.969079 2.052224 4.113157 4.842419 6.396453 8.486018 4.973258 7.089259 3.552952 2.172644 4.489224 4.010983 1.100648 5.154441 6.080380 6.346767 7.320757 6.990206 4.105303 2.573737 4.950498 5.390341 4.379440 1.810480 0.000000 6.134339 2.563672 4.980140 5.522580 6.639860 7.439277 4.465073 4.570792 2.105643 3.805507 3.751716 3.157702 3.040697 2.618798 4.472213 1.093022 3.409996 2.156187 3.458729 2.798161 4.284944 2.776972 2.558288 3.975750 3.654036 5.047216 4.510155 0.000000 8.571255 5.498864 7.248810 8.269239 9.758069 9.203767 2.533440 2.523987 3.279552 1.025323 6.841896 6.789793 5.503038 4.526922 7.959828 3.741591 2.060343 3.361589 2.093588 4.635636 7.702373 7.073672 5.546622 5.564037 4.476697 8.892697 7.937308 4.830414 0.000000 2.331846 5.761642 3.467375 3.387554 0.990353 2.916633 8.457715 11.717517 7.644068 9.907839 4.103480 4.586768 5.535851 6.204489 3.954601 8.221991 8.599770 9.590222 10.456597 10.416778 3.810391 5.141058 6.180706 5.717345 6.246195 3.522307 4.900632 7.630167 10.654339 0.000000 9.654466 6.049099 8.328339 9.102701 10.119667 10.893358 6.157845 2.892554 4.489501 4.166098 7.119092 6.740819 6.054043 5.720653 8.040668 3.276360 4.921740 2.161691 2.834282 1.104937 7.489769 6.224419 5.280735 6.640599 6.552980 8.545185 7.962659 3.594121 4.869466 11.103517 0.000000 8.554253 4.941882 7.421336 7.830675 8.899747 9.898653 6.185863 4.013541 4.074397 4.606202 6.111334 5.467100 5.359109 5.014232 6.631899 2.676297 4.944869 2.171095 3.492032 1.103562 6.445237 4.809254 4.612751 6.179867 5.978205 7.053075 6.481347 2.476450 5.510677 9.881883 1.795836 0.000000 9.545826 5.697569 8.434138 8.708973 10.137389 10.756815 6.139836 2.926825 4.471732 4.159016 7.288148 6.568194 6.396816 5.693062 7.650359 3.257324 4.904023 2.161824 2.845935 1.105079 7.807545 6.105547 5.823909 7.132498 6.461334 8.238844 7.337707 3.546605 4.864350 11.125943 1.768263 1.794277 0.000000 0.8378371 0.1401502 0.1293592 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= 224 224 224 225 225 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9619 LenP2D= 30687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.55D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1364.18267708287 -1363.63125939516 0.551417687714 -1364.59581687550 -0.964557480339 -1364.76684556879 -0.171028693287 -1364.84165464379 -0.074809075001 -1364.84953051635 -0.007875872568 -1364.85113217216 -0.001601655806 -1364.85131962843 -0.000187456270 -1364.85133757987 -0.000017951438 -1364.85134315501 -0.000005575143 -1364.85133966582 0.000003489191 -1364.85134400314 -0.000004337322 -1364.85134396637 0.000000036773 -1364.85134404538 -0.000000079014 -1364.85134405605 -0.000000010667 -1364.85134405627 -0.000000000223 -1364.85134405636 -0.000000000082 -1364.85134405633 0.000000000023 -1364.85134406 18 1.361349071121e+03 -6.882952706308e+03 2.319565761248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.73552700e-01 -2.80681790e+00 1.72217695e+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 15 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015547667 0.020606587 -0.013518462 -0.000914091 -0.005951362 -0.022259113 -0.022770262 0.033270198 0.019434779 -0.003382326 -0.024532474 -0.050775946 0.021788408 -0.034095252 0.046744836 0.038976782 0.052529062 -0.038187594 0.019058993 0.036596403 -0.001828171 -0.055655390 0.002273187 -0.000418182 -0.033008818 -0.004641066 -0.003809737 0.006781946 0.002554646 0.000221251 -0.015343203 -0.010285620 0.026982335 0.004791191 -0.020297197 0.000610663 -0.000011712 0.005939674 0.010462406 0.007716601 0.027466117 -0.006280065 -0.016077864 -0.020243512 0.003863482 0.020523044 -0.006194440 0.006264672 -0.003327713 -0.018737570 -0.001398026 -0.025178416 0.007540578 -0.000731231 0.037219179 -0.030284472 0.001625707 0.001415107 -0.000977433 0.000472968 0.002148060 -0.004872059 0.006166382 0.001919365 -0.008719031 0.010458472 -0.003356981 -0.002852517 0.002839666 0.003148350 0.002789458 0.001177212 -0.004108757 0.006108244 -0.001254739 0.000917654 -0.006766178 0.008260234 -0.001870389 -0.000696960 -0.004269443 0.007770388 -0.000804044 -0.002477471 -0.001872897 0.008058171 -0.000811311 0.004204871 0.000587151 0.002254076 -0.006653930 -0.000997606 0.002971444 0.005856850 -0.003061815 0.000100011 -0.006251706 -0.001308866 -0.002891108 0.055655390 0.017399359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1364.89790325559 -1364.89800175685 -0.000098501267 -1364.89799997901 0.000001777847 -1364.89800273404 -0.000002755038 -1364.89815574265 -0.000153008608 -1364.89815504208 0.000000700576 -1364.89815622728 -0.000001185205 -1364.89815647297 -0.000000245691 -1364.89815654380 -0.000000070826 -1364.89815654510 -0.000000001304 -1364.89815654557 -0.000000000466 -1364.89815654563 -0.000000000065 -1364.89815654561 0.000000000021 -1364.89815655 13 1.359338355988e+03 -6.778580871715e+03 2.269076276298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 0.74227 1.22728 0.95424 1.02720 1.04618 0.22427 1.82970 1.83069 1.82806 0.16518 0.16461 0.16600 0.55758 0.57473 0.53557 0.26864 0.17811 0.27682 1.13243 0.85926 0.94750 0.93692 1.12681 1.11007 1.16130 0.32964 0.28093 0.37742 1.13247 0.85928 0.94086 0.96929 1.05503 1.10221 1.23527 0.35460 0.40459 0.45751 1.13249 0.85926 0.94742 0.94830 1.20388 1.06838 1.11399 0.44604 0.32354 0.41360 1.13236 0.85953 0.93544 0.95023 1.04027 1.19414 1.20329 0.31972 0.53088 0.52344 1.13278 0.85894 0.97690 0.99925 1.12006 1.01513 1.16590 0.45202 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0.79100 0.25484 0.87114 0.85819 0.76208 0.07830 0.12949 0.16957 1.17418 0.81435 0.72385 0.73322 0.92919 0.86872 0.93606 0.19442 0.15276 0.23529 0.51300 0.20614 0.51202 0.27602 0.51067 0.23884 0.50537 0.20215 0.50769 0.18873 0.50914 0.25734 0.50775 0.22440 0.51351 0.22295 0.48085 0.15560 0.46433 0.12758 0.50535 0.24539 0.51046 0.28241 0.50515 0.24355 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 P O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H 1.402862 -0.262262 -0.511101 -0.456900 -0.689295 -0.569717 -0.253747 -0.239344 -0.168787 -0.406748 -0.099767 -0.020921 -0.505293 -0.027401 -0.349663 -0.218243 0.218201 0.239710 0.096870 -0.762055 0.280855 0.211959 0.250488 0.292473 0.303589 0.233517 0.267848 0.263542 0.363553 0.408083 0.249261 0.207129 0.251304 0.00000 9.07103671e-01 -2.71272716e+00 1.89057751e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3056 -6.8951 4.8054 8.7149 -144.2119 -126.1412 -124.7726 -14.6504 9.3152 1.7945 -12.5034 5.5674 6.9359 -14.6504 9.3152 1.7945 131.6729 -50.6759 13.1802 -68.0857 -69.2315 67.0559 -44.7229 -1.6441 8.5709 16.2331 -8933.4381 -1292.8144 -514.9611 -515.4348 292.0647 -176.7147 89.1532 -4.7999 64.2148 -1630.1913 -1508.9744 -289.4357 49.1075 -5.7593 -49.4731 0 -1364.8981565 5.733E-9 9.615E-6 -9.2959418,4.1392404,5.1567013,-10.8922078,6.9256459,1.3341512 C01 [X(C10H13N2O7P1)] 0.9071037 -2.7127272 1.8905775 @ 0.000012819 -0.000017581 -0.000014782 -0.000004521 0.000010950 -0.000018324 -0.000010030 0.000020743 -0.000011673 0.000001503 0.000022380 0.000002137 0.000011529 0.000014669 -0.000004961 0.000004206 0.000012513 0.000007608 0.000002532 0.000000061 0.000013148 -0.000004672 -0.000003712 0.000004286 0.000008207 -0.000008991 0.000029074 -0.000005574 -0.000002106 0.000001160 -0.000021922 -0.000025251 0.000020314 0.000016415 -0.000004338 0.000007422 0.000018075 0.000010075 0.000010592 -0.000011188 0.000004603 -0.000014698 -0.000012976 -0.000007900 -0.000001602 -0.000015226 -0.000007760 -0.000009971 -0.000001816 -0.000000828 0.000003683 0.000002365 0.000005267 -0.000010741 0.000001642 -0.000009366 0.000001186 0.000003959 -0.000007839 0.000000677 0.000008977 0.000002010 -0.000002710 -0.000001785 0.000003460 -0.000006887 0.000004155 -0.000006910 0.000001373 -0.000003337 -0.000005593 0.000003272 0.000003148 -0.000001678 0.000004024 0.000004066 0.000008202 -0.000007204 0.000000243 0.000009668 -0.000006833 -0.000000668 0.000001161 -0.000000358 -0.000000258 0.000000111 0.000009688 -0.000014318 -0.000004766 0.000000760 0.000003607 -0.000011504 0.000002468 0.000002503 -0.000004155 -0.000009869 -0.000001660 0.000004402 -0.000002258 291.08996099999985 AuxInfo=1/0/N:20,13,16,15,18,11,12,14,19,17,10,9,8,7,5,6,4,2,3,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1,16.1,20.4/rA:33P4OOOOO1O1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s18;s11;s12;s13;s13;s14;s15;s15;s16;s10;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000005464 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H13N2O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.08996099999985 0 1 AuxInfo=1/0/N:20,13,16,15,18,11,12,14,19,17,10,9,8,7,5,6,4,2,3,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1,16.1,20.4/rA:33P4OOOOO1O1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s18;s11;s12;s13;s13;s14;s15;s15;s16;s10;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31462.inp" -scrdir="/scratch/" chk=000005464-Freq.chk nprocshared=8 mem=21GB #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 000005464 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 31 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000291 0.000086 0.075244 0.030079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.829303e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.2681059660 234 544 234 79 79 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 33 33 33 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 0 291.08996099999985 AuxInfo=1/0/N:20,13,16,15,18,11,12,14,19,17,10,9,8,7,5,6,4,2,3,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1,16.1,20.4/rA:33P4OOOOO1O1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s18;s11;s12;s13;s13;s14;s15;s15;s16;s10;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.906383 0.000000 1.725222 3.116667 0.000000 1.725920 3.130480 2.681508 0.000000 1.738595 4.810586 2.665862 2.707419 0.000000 1.572599 5.094018 2.799356 2.796785 2.825391 0.000000 6.298210 3.986929 5.041316 6.221826 7.631734 6.764614 0.000000 9.841909 6.234786 8.504110 9.323105 10.752250 10.768208 4.675115 0.000000 5.730616 2.407344 4.410586 5.368851 6.696290 6.706272 2.362278 4.117431 0.000000 7.888636 4.631068 6.553618 7.530538 8.984274 8.655261 2.342377 2.334404 2.358529 0.000000 2.774494 2.416433 1.494516 3.075297 3.148583 4.151771 5.008795 7.686249 3.707368 6.007652 0.000000 3.161605 1.481330 2.545176 2.543075 3.607642 4.617974 5.187229 7.388148 3.548058 5.888151 1.553388 0.000000 3.996399 2.420685 2.393479 4.246850 4.616120 5.135036 3.839140 6.398161 2.542442 4.690164 1.531417 2.407557 0.000000 4.261497 1.487275 2.962803 4.033540 5.273077 5.268191 2.812471 5.591264 1.473928 3.715255 2.410477 2.419091 1.550235 0.000000 2.723084 2.473041 3.026834 1.488481 3.098368 4.115112 6.231060 8.629226 4.840651 7.103532 2.643414 1.535302 3.812071 3.667667 0.000000 6.523535 2.876111 5.259036 5.988189 7.239087 7.683443 3.627453 3.632725 1.398934 2.716276 4.223568 3.808974 3.195600 2.493619 5.135839 0.000000 6.538011 3.558481 5.216126 6.277638 7.699247 7.262674 1.260076 3.660988 1.421025 1.401597 4.815972 4.803251 3.553822 2.477941 5.987518 2.464396 0.000000 7.888560 4.182118 6.606181 7.309768 8.605929 9.015156 4.171584 2.435560 2.444693 2.435613 5.576060 5.150809 4.468250 3.778913 6.432112 1.373605 2.911540 0.000000 8.579866 4.999426 7.247453 8.085730 9.493182 9.525928 3.685105 1.264501 2.855501 1.426190 6.437397 6.153432 5.168816 4.329340 7.411623 2.446877 2.545232 1.473224 0.000000 8.907841 5.177345 7.691546 8.223889 9.427131 10.152410 5.679254 2.928598 3.842375 3.818022 6.494962 5.937207 5.540870 5.031202 7.153297 2.540631 4.419259 1.508081 2.554137 0.000000 3.155003 3.373042 2.119843 3.658012 2.909659 4.569619 5.977268 8.373178 4.572381 6.844094 1.103555 2.226458 2.234638 3.409376 3.112820 4.891545 5.727633 6.191183 7.155334 6.948175 0.000000 4.096937 2.121203 3.458510 3.451698 4.173999 5.617203 5.798489 7.292904 3.821041 6.103010 2.168773 1.113393 2.828877 3.020581 2.140176 3.673952 5.201255 4.918628 6.113953 5.446014 2.425197 0.000000 4.896218 2.921173 3.352493 5.044242 5.248311 6.137183 4.345574 6.030866 2.653599 4.663639 2.178034 2.824763 1.105349 2.203825 4.335799 2.837456 3.783542 3.993033 4.861251 4.872329 2.489899 2.809017 0.000000 4.205358 3.346585 2.483408 4.809999 4.893505 5.095874 3.734398 6.737188 3.079249 4.891440 2.187468 3.372799 1.100189 2.211056 4.643245 3.933441 3.723680 5.084956 5.554140 6.247101 2.728464 3.880441 1.796351 0.000000 4.098489 2.122999 2.905945 4.009205 5.393655 4.803808 2.285860 5.991074 2.077494 3.855679 2.919279 3.083944 2.211754 1.101125 4.043318 3.358928 2.470885 4.513231 4.769246 5.877627 3.982596 3.901465 3.090367 2.434423 0.000000 3.017498 3.411368 3.496294 2.121245 2.739669 4.459705 7.204117 9.418983 5.689839 8.000177 3.023839 2.171259 4.374628 4.530792 1.106722 5.844095 6.913879 7.124155 8.212632 7.700410 3.100810 2.371632 4.755151 5.187834 4.992951 0.000000 3.620045 2.597136 3.969079 2.052224 4.113157 4.842420 6.396453 8.486018 4.973258 7.089259 3.552952 2.172644 4.489224 4.010983 1.100648 5.154441 6.080380 6.346767 7.320757 6.990206 4.105303 2.573736 4.950498 5.390342 4.379440 1.810480 0.000000 6.134339 2.563673 4.980141 5.522580 6.639860 7.439278 4.465074 4.570792 2.105643 3.805507 3.751716 3.157703 3.040698 2.618799 4.472214 1.093023 3.409997 2.156187 3.458729 2.798160 4.284944 2.776972 2.558288 3.975751 3.654037 5.047216 4.510156 0.000000 8.571254 5.498863 7.248810 8.269239 9.758069 9.203767 2.533440 2.523987 3.279552 1.025322 6.841896 6.789793 5.503038 4.526922 7.959827 3.741590 2.060342 3.361589 2.093588 4.635635 7.702373 7.073672 5.546621 5.564036 4.476696 8.892696 7.937307 4.830413 0.000000 2.331846 5.761641 3.467375 3.387553 0.990353 2.916633 8.457715 11.717516 7.644067 9.907839 4.103480 4.586767 5.535850 6.204489 3.954601 8.221991 8.599770 9.590222 10.456596 10.416777 3.810391 5.141058 6.180707 5.717345 6.246195 3.522306 4.900631 7.630167 10.654338 0.000000 9.654466 6.049099 8.328338 9.102700 10.119666 10.893358 6.157845 2.892554 4.489501 4.166098 7.119092 6.740819 6.054043 5.720653 8.040668 3.276360 4.921740 2.161690 2.834282 1.104938 7.489769 6.224419 5.280734 6.640598 6.552979 8.545185 7.962659 3.594120 4.869466 11.103517 0.000000 8.554253 4.941882 7.421336 7.830674 8.899747 9.898653 6.185864 4.013541 4.074397 4.606202 6.111334 5.467100 5.359109 5.014232 6.631898 2.676297 4.944870 2.171095 3.492032 1.103562 6.445237 4.809254 4.612751 6.179867 5.978205 7.053075 6.481346 2.476449 5.510677 9.881883 1.795836 0.000000 9.545825 5.697569 8.434138 8.708973 10.137388 10.756816 6.139836 2.926825 4.471732 4.159016 7.288148 6.568194 6.396816 5.693062 7.650359 3.257324 4.904023 2.161823 2.845934 1.105079 7.807546 6.105547 5.823909 7.132498 6.461333 8.238844 7.337707 3.546605 4.864350 11.125943 1.768263 1.794277 0.000000 C10H13N2O7P 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 0 291.08996099999985 AuxInfo=1/0/N:20,13,16,15,18,11,12,14,19,17,10,9,8,7,5,6,4,2,3,1/CRV:3.3,5.3,9.3,10.3,13.1,14.1,16.1,20.4/rA:33P4OOOOO1O1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;s3;s2s11;s11;s2s9s13;s4s12;s9;s7s9s10;s16;s8s10s18;s18;s11;s12;s13;s13;s14;s15;s15;s16;s10;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8378370 0.1401502 0.1293592 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= 11325 NPrTT= 57749 LenC2= 9619 LenP2D= 30687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.55D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1364.22011156753 -1362.99254699793 1.227564569598 -1364.04349229234 -1.050945294412 -1364.68472277936 -0.641230487012 -1364.82117866141 -0.136455882058 -1364.88433614404 -0.063157482629 -1364.89533704781 -0.011000903763 -1364.89756489301 -0.002227845205 -1364.89797013526 -0.000405242250 -1364.89800070700 -0.000030571744 -1364.89800386663 -0.000003159626 -1364.89817664710 -0.000172780470 -1364.89817668470 -0.000000037598 -1364.89817705848 -0.000000373787 -1364.89817727690 -0.000000218420 -1364.89817733682 -0.000000059917 -1364.89817734020 -0.000000003377 -1364.89817734029 -0.000000000092 -1364.89817734033 -0.000000000038 -1364.89817734033 0.000000000000 -1364.89817734 20 1.359338214386e+03 -6.778580813731e+03 2.269076316039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 2818572288 MDV= 2440384485 LenX= 2440384485 LenY= 2440329288 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500027. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.23D+02 9.72D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.73D+02 3.08D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.23D-01 7.61D-02. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 5.67D-04 2.17D-03. 85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.04D-07 3.87D-05. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.12D-11 3.87D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.26D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.863 14.331 160.610 1.183 -3.950 105.077 404.675 46.768 319.041 2.044 -15.901 185.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1981.200S 2017-04-14T04:07:52.000+02:00 -76.54626 -18.82315 -18.82263 -18.82037 -18.80326 -18.77807 -18.76171 -18.75450 -14.08389 -14.06280 -10.05938 -10.02536 -10.01964 -10.01181 -10.00360 -9.99303 -9.98094 -9.94563 -9.94314 -9.90959 -6.51535 -4.73166 -4.73149 -4.73133 -1.01999 -1.00316 -0.98407 -0.96433 -0.96112 -0.95896 -0.91428 -0.90957 -0.86325 -0.76375 -0.76152 -0.73503 -0.66851 -0.65917 -0.63016 -0.62717 -0.60970 -0.57196 -0.55636 -0.53259 -0.51318 -0.50967 -0.49966 -0.48520 -0.46675 -0.45853 -0.44971 -0.44595 -0.42791 -0.41371 -0.40997 -0.40084 -0.38903 -0.38694 -0.38140 -0.37823 -0.37412 -0.36420 -0.35862 -0.35405 -0.35051 -0.34905 -0.33748 -0.32716 -0.31730 -0.29809 -0.29323 -0.27519 -0.27245 -0.26977 -0.25882 -0.25411 -0.24412 -0.22288 -0.21922 -0.08854 -0.08673 -0.04761 -0.02105 -0.00949 0.01939 0.02501 0.04235 0.04426 0.04736 0.05765 0.06180 0.06944 0.07832 0.08182 0.08660 0.09243 0.10141 0.10664 0.11980 0.12272 0.13333 0.13794 0.15143 0.15559 0.15678 0.16236 0.16273 0.17237 0.17667 0.18352 0.19544 0.21398 0.21887 0.23483 0.24451 0.25211 0.25331 0.27144 0.27499 0.28547 0.28967 0.29322 0.29848 0.30685 0.31353 0.32438 0.32685 0.33869 0.34720 0.35338 0.35664 0.36072 0.36580 0.37611 0.39178 0.40366 0.40948 0.41375 0.41606 0.42697 0.45435 0.45784 0.46018 0.48665 0.48991 0.49310 0.51250 0.53616 0.54375 0.55202 0.57323 0.58841 0.59724 0.59941 0.60718 0.63137 0.66806 0.67226 0.69273 0.71294 0.72773 0.74831 0.75824 0.76946 0.77141 0.77607 0.79819 0.80107 0.81936 0.82558 0.83811 0.84321 0.86830 0.87063 0.88683 0.89014 0.90086 0.91259 0.92715 0.93169 0.95635 0.97368 0.97996 0.98831 1.01144 1.01447 1.04558 1.05590 1.06171 1.09199 1.09904 1.10275 1.12412 1.13918 1.16069 1.20695 1.22623 1.24996 1.27888 1.32392 1.37401 1.41266 1.44992 1.50258 1.54808 1.59235 1.66089 1.69646 1.76294 1.81305 4.57144 4.59404 4.70378 6.15961 22.29814 22.38337 22.40989 22.49617 22.52252 22.53206 22.58023 22.60544 22.61843 22.71021 31.44702 31.46310 41.37906 41.43440 41.46502 41.52847 41.54121 41.54700 41.55472 166.50687 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 P O O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H 1.402710 -0.262194 -0.511012 -0.456830 -0.689260 -0.569685 -0.253755 -0.239346 -0.168847 -0.406800 -0.099853 -0.020846 -0.505237 -0.027732 -0.349811 -0.218221 0.218329 0.239605 0.096891 -0.761978 0.280892 0.211942 0.250501 0.292485 0.303755 0.233567 0.267878 0.263574 0.363560 0.408079 0.249243 0.207108 0.251288 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 P O O O O O O O N N C C C C C C C C C C 1.402710 -0.262194 -0.511012 -0.456830 -0.281181 -0.569685 -0.253755 -0.239346 -0.168847 -0.043240 0.181039 0.191096 0.037749 0.276023 0.151633 0.045353 0.218329 0.239605 0.096891 -0.054339 0.00000 8.45970552e-01 -3.00805556e+00 1.41152742e+00 2.33862944e+02 1.43305405e+01 1.60610126e+02 1.18332452e+00 -3.95045693e+00 1.05076942e+02 -3.7407 0.0005 0.0010 0.0015 7.0473 12.0892 24.6039 27.8453 42.4385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5622 27.5475 42.3249 72.7775 79.9051 100.0615 114.4301 116.9175 124.5156 165.9147 182.7656 224.7203 233.5572 255.9305 266.4138 276.4517 308.0454 324.1143 350.4900 366.0845 372.5358 382.1534 392.9463 422.9779 466.8118 471.5421 539.0690 583.8095 589.8612 641.9538 648.5105 689.7134 696.7645 699.3525 717.9519 727.4015 752.6315 781.7046 783.4032 802.8912 835.8339 845.5930 867.1794 880.0162 920.1099 934.3757 965.4567 983.8676 1010.4573 1024.6243 1044.6003 1050.4313 1070.5177 1092.9297 1108.5779 1128.6014 1141.7530 1177.0876 1222.3426 1229.3220 1240.2103 1259.6391 1272.8483 1298.2146 1310.3373 1318.8641 1323.1606 1339.7371 1366.4499 1367.5358 1378.5816 1407.4080 1429.6038 1439.2605 1446.7654 1449.3297 1472.8461 1619.4191 1643.2269 1670.7328 2937.7022 2987.8461 3014.7775 3021.3776 3056.7968 3069.6273 3084.1686 3095.1026 3113.4384 3116.3970 3168.4839 3523.4241 3606.1885 7.8554 5.3898 8.1608 7.8657 6.1855 3.4925 1.3077 2.0501 2.6731 7.4196 5.9554 4.3251 3.3323 3.7258 5.3661 3.5359 3.6713 3.8273 11.0514 5.2500 5.2674 6.6390 4.3706 4.9713 6.7331 3.7937 4.7639 7.7586 6.2347 4.5287 4.9558 6.8966 6.8204 3.3158 3.9321 6.1524 6.9865 2.7228 3.4556 5.9204 3.3133 3.0667 4.4054 1.4098 2.7980 2.8372 2.3734 1.2954 2.2277 2.0212 2.1453 1.4851 3.3405 2.5886 7.6333 2.7668 4.7952 1.3247 4.3204 1.1656 1.7607 1.9290 1.3090 1.2782 1.5217 1.6073 1.3291 2.0070 1.3195 1.6032 2.1004 1.2645 2.2915 1.0804 1.0958 1.0433 1.0835 6.3258 8.9565 6.2822 1.0829 1.0362 1.0643 1.0654 1.0882 1.0975 1.0873 1.1005 1.1016 1.0998 1.0927 1.0770 1.0665 0.0028 0.0024 0.0086 0.0245 0.0233 0.0206 0.0101 0.0165 0.0244 0.1203 0.1172 0.1287 0.1071 0.1438 0.2244 0.1592 0.2053 0.2369 0.7999 0.4145 0.4307 0.5713 0.3976 0.5240 0.8645 0.4970 0.8156 1.5580 1.2781 1.0996 1.2280 1.9330 1.9509 0.9555 1.1942 1.9180 2.3317 0.9803 1.2495 2.2486 1.3638 1.2920 1.9519 0.6433 1.3956 1.4594 1.3034 0.7388 1.3401 1.2502 1.3792 0.9654 2.2555 1.8218 5.5271 2.0764 3.6830 1.0814 3.8033 1.0378 1.5956 1.8033 1.2496 1.2692 1.5394 1.6472 1.3709 2.1224 1.4516 1.7665 2.3518 1.4757 2.7594 1.3186 1.3513 1.2912 1.3848 9.7743 14.2489 10.3318 5.5063 5.4504 5.6996 5.7305 5.9909 6.0930 6.0936 6.2114 6.2918 6.2931 6.4630 7.8773 8.1718 0.9253 0.3930 0.6631 0.4873 18.5972 6.2753 23.8104 62.8025 9.0741 3.3144 6.7166 20.9761 15.2997 3.1109 20.4075 3.9438 7.3348 12.0099 48.8957 1.2694 8.4087 15.4801 13.7612 13.2132 10.8280 2.1709 13.4633 6.0685 3.6075 18.9087 46.4834 102.5570 176.8004 51.1337 6.8280 24.9753 10.0589 105.2940 110.8568 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