Gaussian 09 GINC-KIMIK2028 CBGUSER 000268874 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 169.07946099999998 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30PNNNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s6s7;s3;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30653.inp" -scrdir="/scratch/" chk=000268874.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 000268874 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 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 2 3 4 5 6 9 11 10 12 7 13 14 8 15 16 8 17 18 19 20 10 21 22 23 24 25 26 27 28 29 30 1.7932 1.8174 1.8054 1.5012 1.4993 1.4947 1.4905 1.4972 1.4877 1.5471 1.1062 1.1139 1.5459 1.1127 1.1068 1.5407 1.1008 1.1028 1.1053 1.0997 1.5493 1.1081 1.1173 1.1077 1.1157 1.1043 1.1047 1.1022 1.1057 1.104 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 9 1 1 10 2 2 2 7 7 13 2 2 2 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 3 3 3 10 10 21 4 4 4 9 9 23 3 3 3 25 25 26 4 4 4 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 4 5 6 6 9 11 11 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 106.1649 105.187 97.0563 111.2133 118.6366 105.0898 106.028 111.3259 112.6948 107.6876 115.6978 113.3903 107.7256 113.9293 106.554 112.0749 110.2707 106.1329 107.3685 106.7349 113.5016 110.4877 111.8864 106.7545 105.8325 111.1151 111.0172 111.578 110.6865 106.6867 105.6799 110.3695 111.5137 110.4294 111.8316 107.0667 111.2193 111.7485 106.6181 110.674 110.4478 105.9247 111.3383 112.4483 106.1175 110.6131 110.1337 105.9418 109.7226 108.6852 115.9571 106.2448 108.3797 107.4043 109.8952 108.3408 115.8866 106.6796 107.5267 108.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 1 1 1 11 11 11 1 1 1 9 9 9 1 1 1 12 12 12 1 1 1 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 6 5 6 9 11 9 11 10 12 10 12 7 13 14 7 13 14 8 15 16 8 15 16 10 21 22 10 21 22 25 26 27 25 26 27 9 23 24 9 23 24 28 29 30 28 29 30 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 4 23 24 4 23 24 4 23 24 -96.1165 25.8969 161.6901 -76.2965 -92.3919 144.714 15.7105 -107.1836 108.0626 -19.954 -0.8594 -128.8759 102.4649 -22.5289 -139.2111 -27.1111 -152.1049 91.2129 -96.0136 145.4972 28.1747 29.0317 -89.4574 153.2201 -26.0495 -150.288 94.4132 95.9746 -28.2639 -143.5627 -61.6443 -177.4266 61.5215 179.3729 63.5907 -57.4613 -14.1677 -138.9428 105.6704 115.1654 -9.6096 -124.9964 -52.9649 -169.1674 69.1493 -178.1003 65.6972 -55.986 14.7922 136.0771 -105.3607 140.8879 -97.8272 20.735 -101.1152 20.1698 138.7319 -19.807 99.5961 -141.5313 96.2292 -144.3676 -25.495 -144.9718 -25.5686 93.304 2.9908 -116.3728 124.5098 -117.9947 122.6418 3.5244 123.3596 3.996 -115.1214 27.038 152.8362 -90.3915 151.8824 -82.3194 34.4528 -91.1381 34.6601 151.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 6091 LenP2D= 20336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.38D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00122 0.00242 0.00372 0.00476 0.00556 0.00717 0.00764 0.00914 0.01105 0.02293 0.03107 0.03755 0.04134 0.04292 0.04681 0.04990 0.05388 0.05603 0.05772 0.05892 0.06194 0.06295 0.06753 0.06809 0.06914 0.06979 0.07074 0.07238 0.07344 0.08091 0.08312 0.08374 0.08464 0.08760 0.09059 0.09839 0.10172 0.11493 0.12658 0.14784 0.15671 0.15895 0.16024 0.16077 0.16368 0.16938 0.18813 0.20165 0.20884 0.21139 0.21621 0.21691 0.23143 0.24994 0.26084 0.26527 0.27178 0.28172 0.29008 0.30801 0.31337 0.31724 0.31903 0.32118 0.32208 0.32358 0.32799 0.32889 0.32926 0.33045 0.33071 0.33113 0.33206 0.33226 0.33363 0.33413 0.33450 0.33534 0.33597 0.33721 0.34206 0.34951 0.39245 RFO step: Lambda=-2.31696683D-08. 1 2 0.00066568 0.00000048 0.00000087 0.00000083 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 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 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 3.40785 3.43491 3.41942 2.80025 2.80027 2.78799 2.76338 2.78539 2.76965 2.95110 2.08736 2.09796 2.96226 2.09740 2.08312 2.96336 2.08756 2.08869 2.08772 2.08773 2.91216 2.09397 2.10936 2.09482 2.10870 2.09012 2.10997 2.09392 2.08640 2.10767 2.09327 1.98769 1.68740 1.51254 2.08499 2.19668 1.84823 2.00143 2.10293 2.06419 1.98895 2.09173 2.05457 1.82880 1.93512 1.91366 1.98267 1.91880 1.88425 1.84057 1.91027 1.91780 1.91857 1.99821 1.87757 1.82173 1.95280 1.91895 1.96182 1.92811 1.88067 1.83217 1.93535 1.93854 1.93239 1.95095 1.87553 1.81794 1.92234 1.96900 1.94075 1.93156 1.88289 1.83705 1.91595 1.96241 1.94607 1.91655 1.88657 1.91362 1.98199 1.92614 1.87946 1.87993 1.87936 1.91153 1.98303 1.91611 1.89140 1.87748 1.88117 -1.77837 0.71383 2.94626 -0.84473 -1.46371 1.17317 0.20889 2.84578 2.22831 -1.48349 0.24430 2.81568 1.92849 -0.21720 -2.29610 -0.67843 -2.82411 1.38017 -1.94631 2.27378 0.21565 0.61598 -1.44712 2.77794 -0.56613 -2.64871 1.52953 3.06829 0.98571 -1.11924 0.59278 -1.51033 2.66082 -3.07115 1.10893 -1.00311 -0.59954 -2.69599 1.48642 3.09936 1.00291 -1.09787 0.65064 -1.46699 2.70841 -3.08202 1.08354 -1.02425 0.46334 2.58921 -1.60487 2.57797 -1.57935 0.50976 -1.59176 0.53411 2.62321 -0.30671 1.78081 -2.41815 1.75080 -2.44486 -0.36063 -2.41697 -0.32945 1.75478 -0.09403 -2.18353 2.00922 -2.21394 1.97975 -0.11070 1.96792 -0.12158 -2.21202 0.69816 2.77460 -1.41802 2.76819 -1.43855 0.65201 -1.42256 0.65389 2.74445 0.00003 -0.00005 -0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00019 -0.00026 0.00002 0.00008 -0.00014 -0.00007 0.00006 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00007 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00002 -0.00030 -0.00041 -0.00003 0.00014 0.00016 0.00025 0.00010 0.00034 0.00002 0.00007 -0.00003 -0.00006 0.00002 0.00002 -0.00002 0.00013 -0.00006 -0.00009 0.00002 0.00001 -0.00001 -0.00003 0.00006 -0.00004 0.00000 0.00002 -0.00001 0.00003 0.00007 -0.00001 0.00006 -0.00007 -0.00007 0.00006 0.00004 0.00007 -0.00006 0.00002 -0.00013 0.00002 -0.00003 -0.00011 0.00005 0.00003 0.00003 0.00005 0.00007 -0.00003 0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00002 0.00002 0.00006 0.00006 0.00085 -0.00057 0.00084 -0.00058 -0.00013 0.00105 -0.00015 0.00103 -0.00012 0.00068 -0.00009 0.00071 -0.00111 -0.00116 -0.00108 0.00017 0.00011 0.00020 0.00089 0.00082 0.00093 -0.00044 -0.00050 -0.00040 0.00036 0.00037 0.00046 -0.00077 -0.00076 -0.00067 -0.00003 -0.00011 -0.00008 0.00116 0.00108 0.00111 0.00033 0.00028 0.00033 -0.00057 -0.00062 -0.00057 -0.00078 -0.00073 -0.00075 0.00008 0.00014 0.00011 0.00020 0.00022 0.00021 0.00023 0.00024 0.00024 0.00023 0.00024 0.00024 0.00051 0.00064 0.00059 0.00053 0.00065 0.00060 0.00053 0.00066 0.00061 -0.00042 -0.00055 -0.00045 -0.00047 -0.00061 -0.00051 -0.00047 -0.00061 -0.00051 -0.00046 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-0.00080 -0.00079 -0.00080 3.40823 3.43462 3.41903 2.80031 2.80036 2.78784 2.76326 2.78541 2.76958 2.95103 2.08737 2.09796 2.96230 2.09738 2.08314 2.96332 2.08756 2.08870 2.08773 2.08773 2.91220 2.09400 2.10938 2.09481 2.10870 2.09013 2.10998 2.09392 2.08640 2.10766 2.09327 1.98761 1.68739 1.51256 2.08470 2.19617 1.84825 2.00165 2.10309 2.06437 1.98911 2.09212 2.05473 1.82876 1.93512 1.91370 1.98267 1.91880 1.88423 1.84065 1.91030 1.91773 1.91861 1.99816 1.87755 1.82167 1.95286 1.91887 1.96186 1.92816 1.88068 1.83224 1.93548 1.93844 1.93247 1.95085 1.87545 1.81799 1.92240 1.96905 1.94070 1.93158 1.88277 1.83712 1.91595 1.96235 1.94604 1.91659 1.88655 1.91365 1.98207 1.92610 1.87946 1.87990 1.87933 1.91153 1.98301 1.91611 1.89140 1.87749 1.88118 -1.77786 0.71285 2.94676 -0.84571 -1.46395 1.17413 0.20865 2.84673 2.22809 -1.48243 0.24417 2.81683 1.92701 -0.21865 -2.29757 -0.67852 -2.82419 1.38008 -1.94553 2.27447 0.21638 0.61537 -1.44782 2.77728 -0.56557 -2.64815 1.53017 3.06770 0.98512 -1.11975 0.59293 -1.51024 2.66092 -3.06977 1.11025 -1.00177 -0.59905 -2.69550 1.48697 3.09851 1.00206 -1.09865 0.64972 -1.46789 2.70750 -3.08161 1.08397 -1.02382 0.46407 2.58999 -1.60411 2.57869 -1.57858 0.51051 -1.59105 0.53486 2.62395 -0.30569 1.78204 -2.41699 1.75192 -2.44354 -0.35938 -2.41589 -0.32816 1.75600 -0.09509 -2.18482 2.00803 -2.21506 1.97840 -0.11194 1.96675 -0.12298 -2.21332 0.69745 2.77391 -1.41873 2.76756 -1.43917 0.65138 -1.42336 0.65310 2.74365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.004140 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.140058e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 2 3 4 5 6 9 11 10 12 7 13 14 8 15 16 8 17 18 19 20 10 21 22 23 24 25 26 27 28 29 30 1.8034 1.8177 1.8095 1.4818 1.4818 1.4753 1.4623 1.474 1.4656 1.5617 1.1046 1.1102 1.5676 1.1099 1.1023 1.5681 1.1047 1.1053 1.1048 1.1048 1.5411 1.1081 1.1162 1.1085 1.1159 1.106 1.1165 1.1081 1.1041 1.1153 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 9 1 1 10 2 2 2 7 7 13 2 2 2 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 3 3 3 10 10 21 4 4 4 9 9 23 3 3 3 25 25 26 4 4 4 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 4 5 6 6 9 11 11 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.8865 96.6811 86.6621 119.4611 125.8607 105.8957 114.6736 120.4892 118.2691 113.9584 119.8471 117.7182 104.7826 110.874 109.6446 113.5984 109.9389 107.9595 105.4569 109.4507 109.8818 109.9262 114.4891 107.5766 104.3776 111.8873 109.9479 112.4042 110.4727 107.7546 104.9754 110.8874 111.0701 110.7176 111.7811 107.4598 104.1604 110.1419 112.8152 111.1967 110.6705 107.8817 105.255 109.7761 112.4376 111.5017 109.8102 108.0922 109.6426 113.5596 110.3595 107.6853 107.7119 107.6796 109.5225 113.6195 109.7851 108.3693 107.5715 107.783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 1 1 1 11 11 11 1 1 1 9 9 9 1 1 1 12 12 12 1 1 1 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 3 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 6 5 6 9 11 9 11 10 12 10 12 7 13 14 7 13 14 8 15 16 8 15 16 10 21 22 10 21 22 25 26 27 25 26 27 9 23 24 9 23 24 28 29 30 28 29 30 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 4 23 24 4 23 24 4 23 -101.8931 40.8994 168.8082 -48.3994 -83.8644 67.218 11.9685 163.0509 127.6728 -84.9979 13.9974 161.3266 110.4942 -12.4445 -131.5568 -38.871 -161.8098 79.0779 -111.5154 130.2781 12.3561 35.2928 -82.9137 159.1643 -32.4366 -151.7597 87.6358 175.8001 56.4771 -64.1275 33.9636 -86.5356 152.4535 -175.9641 63.5367 -57.4742 -34.3508 -154.469 85.1656 177.5805 57.4623 -62.9031 37.2789 -84.0522 155.1802 -176.5868 62.0821 -58.6854 26.5472 148.3507 -91.9523 147.7066 -90.4899 29.207 -91.2014 30.6022 150.2991 -17.5734 102.0327 -138.5497 100.3137 -140.0802 -20.6625 -138.4823 -18.8762 100.5414 -5.3875 -125.1069 115.1196 -126.8495 113.4311 -6.3424 112.7535 -6.9659 -126.7394 40.0014 158.9728 -81.2466 158.6055 -82.4231 37.3575 -81.5065 37.4649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.07946099999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30PNNNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s6s7;s3;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.793199 0.000000 1.817361 2.886682 0.000000 1.805421 2.858558 2.714494 0.000000 2.723466 1.501197 3.688478 4.185305 0.000000 2.835540 1.499266 3.122868 3.548164 2.381858 0.000000 3.591643 2.462007 3.832198 5.107682 1.547139 2.459895 0.000000 3.618537 2.453886 3.448228 4.761835 2.463325 1.545949 1.540679 0.000000 2.652744 3.561709 1.494721 2.515951 4.717306 3.435733 4.878492 4.089860 0.000000 2.672752 3.743465 2.512152 1.497181 5.099334 3.943027 5.669801 5.007842 1.549313 0.000000 2.737623 4.119450 1.490493 3.642885 4.627895 4.539464 4.724447 4.621555 2.484932 3.363032 0.000000 2.793272 2.993132 3.903136 1.487745 4.392720 3.528171 5.430840 4.996547 3.557210 2.494689 5.033585 0.000000 2.729061 2.196459 3.813747 4.353732 1.106209 3.343882 2.214437 3.359389 5.034106 5.356788 4.433111 4.774906 0.000000 3.567258 2.108819 4.713180 4.784749 1.113860 2.860059 2.197365 3.069902 5.611141 5.829909 5.707700 4.672905 1.774579 0.000000 3.681587 2.108720 4.190501 4.129084 2.844879 1.112728 3.025441 2.198249 4.340853 4.627616 5.624838 3.696331 3.903009 2.895865 0.000000 2.920791 2.190031 2.798213 3.200190 3.345654 1.106797 3.374951 2.211471 2.650375 3.210003 4.279040 3.266098 4.182972 3.913215 1.781351 0.000000 4.617703 3.313333 4.929832 6.091348 2.198300 3.206094 1.100820 2.198402 5.936430 6.706943 5.794814 6.262985 2.821182 2.357749 3.465891 4.194416 0.000000 3.734447 3.105334 3.678454 5.410305 2.198592 3.237632 1.102848 2.188703 4.917166 5.862511 4.250285 5.994223 2.387219 3.031646 3.990989 3.964352 1.767844 0.000000 3.705435 3.044884 2.982824 4.843105 3.189617 2.191129 2.187250 1.105261 3.611366 4.802014 4.014256 5.334419 3.877798 3.994322 3.049372 2.387314 2.949491 2.317185 0.000000 4.665308 3.336374 4.470302 5.671518 3.256466 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74259 1.22672 0.96149 1.02049 1.04533 0.72503 1.82390 1.82247 1.83725 0.16853 0.16913 0.16429 0.47142 0.45003 0.64434 0.13836 0.13913 0.57422 1.15956 0.83073 0.83155 0.83079 0.91663 1.16841 0.88689 0.17738 0.49998 0.12695 1.15961 0.83067 0.83635 0.83914 1.08310 0.96942 0.90637 0.38571 0.25344 0.14990 1.15958 0.83068 0.83587 0.82961 1.00995 0.92133 1.03931 0.30634 0.16085 0.32961 1.17437 0.81421 0.73420 0.61894 0.81384 0.89953 0.90091 0.13309 0.14655 0.16700 1.17437 0.81415 0.73512 0.62402 0.91447 0.88851 0.81182 0.19716 0.13900 0.10583 1.17430 0.81426 0.72894 0.59564 0.91200 0.88794 0.86427 0.19990 0.15269 0.11269 1.17430 0.81423 0.72816 0.60869 0.89308 0.89729 0.87350 0.14907 0.16607 0.11660 1.17436 0.81418 0.73190 0.62448 0.87904 0.90099 0.84088 0.17130 0.15905 0.11996 1.17437 0.81421 0.73412 0.61058 0.89023 0.83755 0.89248 0.14667 0.07559 0.20043 1.17430 0.81436 0.73396 0.67936 0.91847 0.87635 0.87747 0.21359 0.17183 0.17018 1.17429 0.81435 0.73496 0.68675 0.93972 0.82642 0.90620 0.20007 0.12593 0.21088 0.51277 0.24910 0.51464 0.26367 0.51441 0.26697 0.51839 0.25403 0.51705 0.26152 0.51644 0.25273 0.51322 0.24345 0.51748 0.26256 0.51251 0.25733 0.51474 0.26475 0.51257 0.26471 0.51312 0.25368 0.51181 0.24821 0.51312 0.26116 0.51584 0.26580 0.51018 0.24375 0.51384 0.26184 0.51714 0.26247 0.0467 -1.3546 1.8273 2.2751 -77.7191 -82.6358 -81.6338 -3.0952 3.5412 3.8334 2.9438 -1.9729 -0.9709 -3.0952 3.5412 3.8334 -3.5953 -27.2210 34.2061 6.9850 -16.2162 15.4027 -1.9191 -13.2030 10.8908 5.7592 -1676.9960 -880.1700 -549.6623 -65.6014 -19.1640 -44.6472 -48.4550 -22.1081 -47.7555 -439.7197 -370.4852 -238.4252 -7.9068 -0.5706 -17.9816 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 0 169.07946099999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30PNNNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s6s7;s3;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.803358 0.000000 1.817675 3.034909 0.000000 1.809480 2.699186 2.489006 0.000000 2.841925 1.481829 3.998972 4.119008 0.000000 2.928974 1.481839 3.577427 3.179923 2.365267 0.000000 3.750091 2.411530 4.289934 4.952013 1.561654 2.487310 0.000000 3.844044 2.427188 4.113756 4.510705 2.472654 1.567558 1.568144 0.000000 2.778399 3.748752 1.475340 2.396398 4.970200 3.823879 5.155261 4.534630 0.000000 2.759144 3.850235 2.379889 1.473966 5.253054 4.059660 5.809615 5.193601 1.541051 0.000000 2.852990 3.677050 1.462320 3.902468 4.197811 4.134213 4.071089 4.115373 2.521621 3.769157 0.000000 2.839378 3.461572 3.898623 1.465634 4.781069 3.982924 5.863771 5.476286 3.782560 2.516002 5.308291 0.000000 2.827772 2.140642 4.025229 4.404427 1.104582 3.330957 2.244985 3.414539 5.225087 5.513900 4.112893 5.050776 0.000000 3.640793 2.129429 4.986342 4.676942 1.110192 2.769732 2.203124 2.981665 5.851160 5.946604 5.292526 5.054018 1.791332 0.000000 3.696580 2.126748 4.581551 3.688465 2.802445 1.109894 3.078480 2.207940 4.721886 4.699391 5.230727 4.123862 3.843442 2.761560 0.000000 2.955880 2.126508 3.209443 2.698190 3.314589 1.102339 3.388287 2.259415 3.050848 3.272128 3.948456 3.642160 4.153392 3.815099 1.784923 0.000000 4.779111 3.336757 5.389330 5.968146 2.223805 3.305097 1.104689 2.236050 6.247487 6.881705 5.093107 6.774145 2.815749 2.414646 3.627504 4.279925 0.000000 3.796980 2.932826 3.982775 5.191313 2.199585 3.185425 1.105286 2.212053 4.993227 5.865063 3.418527 6.267553 2.436586 3.069596 3.983333 3.875720 1.785122 0.000000 4.051936 3.045065 3.814684 4.672696 3.265176 2.216451 2.214803 1.104775 4.112433 5.049726 3.592342 5.834294 4.035147 3.965005 3.046378 2.441478 2.935066 2.348923 0.000000 4.858596 3.298166 5.177363 5.359759 3.202466 2.218777 2.228295 1.104777 5.462968 6.055693 5.178019 6.191402 4.214628 3.391584 2.372380 2.883065 2.401800 2.997872 1.781423 0.000000 3.698623 4.805104 2.128458 3.354389 5.949852 4.881342 6.039358 5.447054 1.108079 2.199436 2.785839 4.648999 6.116499 6.881088 5.799215 4.087620 7.125615 5.735175 4.877724 6.367161 0.000000 3.280126 3.712786 2.167883 2.840776 4.914339 3.357345 4.848839 3.940015 1.116223 2.198909 2.885256 4.189403 5.376371 5.743672 4.229597 2.451600 5.888753 4.780916 3.414263 4.746390 1.798154 0.000000 3.689384 4.459444 3.345535 2.122989 5.920974 4.356705 6.400165 5.553476 2.203625 1.108531 4.652181 2.778532 6.327975 6.514347 4.833424 3.415434 7.433230 6.561552 5.400230 6.275956 2.713526 2.434461 0.000000 3.232959 4.641775 2.809008 2.161781 5.971457 5.064303 6.633704 6.174004 2.187603 1.115878 4.146495 2.862269 6.059868 6.684715 5.707834 4.351271 7.717949 6.595354 6.015463 7.086243 2.413938 3.092921 1.800641 0.000000 2.903366 3.714755 2.109288 4.344125 3.903565 4.463258 3.891857 4.352214 3.448078 4.478077 1.106046 5.629151 3.553876 5.002493 5.519133 4.523926 4.833030 3.119511 4.008850 5.427442 3.766483 3.883767 5.452988 4.758100 0.000000 3.364652 3.649314 2.165707 4.328468 4.050038 3.760590 3.532640 3.403488 2.889446 4.250786 1.116548 5.756727 4.179923 5.121725 4.866550 3.620196 4.497086 2.860301 2.693720 4.389320 3.239658 2.811925 4.968171 4.840553 1.794532 0.000000 3.753832 4.748740 2.119817 4.583830 5.302330 5.140212 5.120274 5.100051 2.793024 4.126060 1.108056 5.988826 5.166826 6.398681 6.237112 4.820477 6.111176 4.392209 4.444508 6.125089 2.598817 3.252480 4.967035 4.310697 1.787969 1.796087 0.000000 2.903111 3.105843 4.350614 2.109165 4.237021 3.762479 5.478925 5.251366 4.498555 3.442011 5.643740 1.104075 4.518091 4.310105 3.717535 3.721639 6.279476 6.009939 5.803183 5.895262 5.458661 4.809761 3.758007 3.860061 5.806370 6.020035 6.459226 0.000000 3.329926 4.307339 4.304735 2.168397 5.535252 5.006142 6.701575 6.448274 4.242705 2.871977 5.724690 1.115333 5.618746 5.836068 5.201396 4.670004 7.627671 7.008394 6.762391 7.222890 4.937085 4.860545 3.220399 2.772695 5.974150 6.341564 6.287100 1.799746 0.000000 3.746077 4.106123 4.578738 2.115231 5.481161 4.267596 6.436109 5.810240 4.136386 2.785099 5.995425 1.107713 5.906336 5.672587 4.241895 3.766722 7.315320 6.920603 6.145335 6.393513 4.961774 4.353270 2.587743 3.231995 6.451947 6.330536 6.633495 1.784501 1.796010 0.000000 1.1670798 0.6572596 0.5401098 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= 162 162 162 162 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 6077 LenP2D= 20142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.07D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -820.078074498633 -820.135703083905 -0.057628585272 -820.340498004410 -0.204794920505 -820.343993946548 -0.003495942138 -820.352798642887 -0.008804696339 -820.353308959395 -0.000510316508 -820.353347543995 -0.000038584599 -820.353350764287 -0.000003220293 -820.353108971581 0.000241792706 -820.353109199311 -0.000000227730 -820.353109556303 -0.000000356991 -820.353109757054 -0.000000200752 -820.353109763958 -0.000000006903 -820.353109764411 -0.000000000454 -820.353109764602 -0.000000000191 -820.353109764632 -0.000000000030 -820.353109765 16 8.170832892927e+02 -3.748242833482e+03 1.199556529651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83721774e-02 -5.32940067e-01 7.18911402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 15 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015520425 0.007813915 -0.043113700 0.005071144 -0.017366815 0.000781792 0.019092332 0.003558506 0.001283174 -0.013395035 -0.004671549 0.026561487 -0.011605553 0.017079439 -0.000135584 -0.005615170 0.013940279 0.009110073 -0.004212252 -0.005715585 -0.005821009 0.003093173 -0.008934408 0.006488831 -0.007055731 -0.008169816 0.020294050 0.025195763 -0.000944922 -0.006336293 -0.007231217 -0.012064644 -0.000854146 0.007715415 0.012051236 -0.009504822 0.006604301 0.001510455 0.003247745 -0.000220541 -0.003197601 -0.000429530 -0.000272118 -0.002356504 0.000863659 -0.001376011 0.002995497 -0.005321880 -0.002497638 0.001310713 -0.000655546 0.001383444 -0.000559676 -0.000663806 0.001029648 0.001725615 -0.000971836 -0.002320951 0.001185094 0.002848741 -0.001351163 0.000615013 -0.002624995 0.006564386 0.001107700 -0.002896771 -0.003411416 0.001867348 -0.000825025 -0.002562141 -0.003068126 0.003561244 0.000406703 0.002544319 -0.000057877 -0.000149725 -0.000727017 0.001435074 0.004868651 0.004509367 -0.001602592 -0.000309770 -0.002603297 0.000579884 0.001769886 0.000386597 0.000643345 -0.003687987 -0.003821130 0.004116311 0.043113700 0.008682568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.380257100755 -820.380264566892 -0.000007466137 -820.380263318693 0.000001248200 -820.380264776131 -0.000001457438 -820.380264805103 -0.000000028971 -820.380264806670 -0.000000001568 -820.380264806816 -0.000000000146 -820.380264806823 -0.000000000007 -820.380264807 8 8.168155807113e+02 -3.724679799395e+03 1.188003298387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.376247 -13.981186 -13.978264 -13.976274 -9.919659 -9.919433 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0.710160 0.723628 0.759880 0.795234 0.843884 0.852903 0.878326 0.892230 0.907493 0.926818 0.942496 0.960801 0.972915 0.992637 1.014053 1.024517 1.039901 1.056707 1.073637 1.079020 1.101831 1.104833 1.117601 1.143938 1.146641 1.162237 1.169995 1.178166 1.214770 1.228943 1.252486 1.273332 1.387577 1.470856 1.492865 1.548601 4.706137 4.767815 4.825953 6.374144 22.483986 22.509586 22.549032 22.579254 22.600739 22.627989 22.636977 22.684953 31.491232 31.502416 31.553369 166.748219 106.131840 22.049376 22.048998 22.048427 15.959231 15.958615 15.959072 15.958860 15.958807 15.958785 15.958708 15.958343 15.605706 14.670353 14.670562 14.680201 1.707876 1.689009 1.861807 1.536099 1.520950 1.447742 1.626534 1.540783 1.555662 1.469230 1.409331 1.539742 1.149167 1.066239 1.073805 1.101199 1.144655 1.093049 1.101383 1.168736 1.316258 1.223295 1.277408 1.316332 1.170085 1.327767 1.378366 1.377378 1.287100 1.425615 1.135625 1.620526 1.747143 1.718729 1.707282 1.748788 1.763924 1.814993 1.771922 1.067378 1.155565 1.105018 1.420553 1.243443 1.144271 1.200917 1.300126 1.110486 1.215658 1.277843 1.294537 1.020425 1.195034 1.155801 1.170107 1.380060 1.370242 1.277293 1.249468 1.405147 1.432304 1.491791 1.350669 1.494936 1.416757 1.208755 1.408408 1.220630 1.446802 1.163721 1.647073 1.544821 1.651783 1.390637 1.395996 1.700587 2.056392 2.242081 2.060342 2.167540 1.930357 2.446370 2.634863 2.436705 2.401348 2.689544 1.994543 2.147334 1.923680 1.972376 1.996510 2.239162 2.147614 2.263265 2.235402 2.409284 2.358708 2.262709 2.494689 2.490979 2.526319 2.858615 2.898025 2.758943 3.051701 2.983998 2.645057 3.052163 2.864949 2.718851 2.901113 2.864246 2.741676 2.600960 2.744359 2.616123 2.666694 2.723989 2.652427 2.665341 2.697406 2.740007 2.672268 2.574437 2.732417 2.962828 2.753561 2.847750 3.783799 4.066498 3.270871 3.135842 11.477925 11.474075 11.482506 25.476140 57.413782 57.400283 57.390284 57.401960 57.410548 57.387272 57.382993 57.372086 80.072082 80.073201 80.075269 431.464547 8.168155807113D+02 PT3679.700S Thu Mar 1 00:52:00 2018 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 P N N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.875255 -0.428863 -0.413709 -0.423131 -0.402665 -0.404456 -0.442631 -0.420984 -0.416140 -0.376226 -0.629852 -0.619575 0.238132 0.221688 0.218623 0.227581 0.221430 0.230823 0.243327 0.219963 0.230156 0.220507 0.222716 0.233201 0.239976 0.225715 0.218356 0.246074 0.224319 0.220390 0.00000 -9.91943 -9.91205 -9.91116 -9.90750 -9.90730 -9.88757 -9.88726 -6.34780 -4.56563 -4.56493 -4.55870 -0.84581 -0.81656 -0.78556 -0.67965 -0.66953 -0.64338 -0.61070 -0.59669 -0.53383 -0.51621 -0.50966 -0.48331 -0.43972 -0.42820 -0.41891 -0.41112 -0.38372 -0.37481 -0.37322 -0.36914 -0.36312 -0.34523 -0.34356 -0.32772 -0.31394 -0.31233 -0.30288 -0.29741 -0.29385 -0.29002 -0.27181 -0.23675 -0.17947 -0.15747 -0.15131 -0.00318 0.04463 0.06472 0.07689 0.08603 0.09524 0.10199 0.11038 0.11354 0.12163 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.37625 -13.98119 -13.97826 -13.97627 -9.91966 -9.91943 -9.91205 -9.91116 -9.90750 -9.90730 -9.88757 -9.88726 -6.34780 -4.56563 -4.56493 -4.55870 -0.84581 -0.81656 -0.78556 -0.67965 -0.66953 -0.64338 -0.61070 -0.59669 -0.53383 -0.51621 -0.50966 -0.48331 -0.43972 -0.42820 -0.41891 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-0.08368 0.02303 0.07167 -0.13570 -0.13355 -0.13699 0.00947 -0.05995 0.10504 -0.12242 0.01537 0.02151 -0.05731 0.00999 -0.01676 0.01204 0.00971 -0.02864 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74260 1.22673 0.96158 1.02134 1.04409 0.74773 1.82327 1.82478 1.83310 0.16903 0.16859 0.16581 0.45611 0.47280 0.58686 0.13706 0.25231 0.41361 1.15949 0.83087 0.82482 0.79602 0.93419 1.15956 0.90023 0.18588 0.51117 0.13281 1.15935 0.83106 0.81214 0.78489 1.09379 0.93168 0.99944 0.38800 0.22751 0.24095 1.15933 0.83111 0.81138 0.78579 1.06161 0.92257 1.04640 0.32396 0.17221 0.38466 1.17437 0.81425 0.73440 0.61800 0.82748 0.88998 0.89906 0.14252 0.13126 0.17712 1.17437 0.81421 0.73504 0.61581 0.91907 0.87649 0.82166 0.17509 0.12074 0.09150 1.17435 0.81426 0.72879 0.61100 0.91451 0.87401 0.85418 0.19530 0.13301 0.11439 1.17434 0.81425 0.72782 0.61313 0.89401 0.88859 0.86044 0.18325 0.16241 0.11842 1.17436 0.81423 0.73449 0.61375 0.90018 0.89923 0.81951 0.17301 0.09708 0.10384 1.17436 0.81424 0.73549 0.60914 0.85149 0.84197 0.92539 0.12766 0.04828 0.18925 1.17428 0.81444 0.73313 0.67902 0.93081 0.82839 0.91581 0.21719 0.11588 0.18853 1.17428 0.81444 0.73432 0.67440 0.94865 0.78702 0.93925 0.21546 0.08793 0.21837 0.51485 0.25283 0.51540 0.27667 0.51534 0.27054 0.51446 0.24688 0.51475 0.27070 0.51609 0.26715 0.51612 0.26610 0.51524 0.26935 0.51367 0.26757 0.51360 0.29102 0.51350 0.27347 0.51276 0.28244 0.51135 0.26938 0.51134 0.28850 0.51182 0.26455 0.51085 0.25497 0.51093 0.28333 0.51215 0.26862 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 P N N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.952591 -0.435033 -0.468809 -0.499012 -0.408440 -0.343966 -0.413806 -0.436662 -0.329692 -0.317281 -0.597486 -0.594133 0.232324 0.207931 0.214125 0.238656 0.214548 0.216760 0.217784 0.215415 0.218764 0.195379 0.213027 0.204795 0.219270 0.200166 0.223631 0.234181 0.205740 0.219234 0.00000 -9.48220296e-02 -3.84086603e-01 4.40299785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2410 -0.9763 1.1191 1.5045 -78.2157 -79.9360 -82.3645 0.2502 3.3074 2.0346 1.9564 0.2360 -2.1924 0.2502 3.3074 2.0346 -8.3756 -31.9280 27.8275 6.8080 -9.2413 15.0808 -4.6826 -14.2000 8.9265 1.6738 -1724.4999 -981.2376 -541.8816 -127.6591 -75.8812 -119.7546 -68.9995 -72.9813 -66.9523 -455.3426 -386.1189 -256.4723 -27.1078 -29.4310 -39.0663 0 -820.3802648 9.257E-9 1.608E-5 1.4545066,0.1754969,-1.6300035,0.1860416,2.4589504,1.5126513 C01 [X(C8H18N3P1)] -0.094822 -0.3840866 0.4402998 @ 0.000079597 -0.000033206 0.000034412 -0.000046695 0.000013348 0.000014060 -0.000033126 0.000023804 0.000017309 0.000006912 0.000017870 -0.000065055 0.000004881 -0.000004300 -0.000000915 0.000005136 -0.000009280 0.000002511 0.000006606 0.000002340 0.000005978 0.000007195 0.000014663 -0.000010412 -0.000002375 0.000004729 -0.000044186 -0.000019053 -0.000013248 0.000007725 0.000009800 0.000025164 0.000008905 -0.000001892 -0.000014108 0.000015727 -0.000004847 0.000000176 -0.000000730 -0.000005552 0.000002278 -0.000003150 0.000002504 0.000002524 0.000004892 0.000005698 -0.000003194 0.000004337 0.000000362 0.000003898 0.000000402 -0.000006634 0.000000888 -0.000001800 -0.000004528 -0.000003704 0.000006178 0.000001940 -0.000000460 0.000002321 0.000005882 -0.000004232 0.000005003 -0.000003195 -0.000011628 0.000010230 0.000002204 -0.000005222 -0.000003722 0.000003453 0.000000255 -0.000001113 -0.000000442 -0.000003274 -0.000003171 -0.000011535 -0.000007861 -0.000002094 -0.000006393 0.000004616 0.000004515 0.000000598 -0.000000210 -0.000001654 0.000000015 0.000000365 -0.000000688 0.000003483 -0.000002993 -0.000005816 169.07946099999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30PNNNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s6s7;s3;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000268874 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18N3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.07946099999998 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30PNNNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s6s7;s3;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31684.inp" -scrdir="/scratch/" chk=000268874-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 000268874 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 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000462 0.000092 0.133833 0.031561 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.051435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.4806496591 164 372 164 51 51 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 30 30 30 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 0 169.07946099999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30PNNNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s6s7;s3;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.803358 0.000000 1.817675 3.034909 0.000000 1.809480 2.699186 2.489006 0.000000 2.841924 1.481829 3.998972 4.119009 0.000000 2.928974 1.481840 3.577427 3.179923 2.365268 0.000000 3.750090 2.411530 4.289933 4.952014 1.561654 2.487311 0.000000 3.844043 2.427187 4.113755 4.510705 2.472654 1.567558 1.568144 0.000000 2.778398 3.748753 1.475340 2.396398 4.970201 3.823880 5.155261 4.534631 0.000000 2.759144 3.850236 2.379889 1.473966 5.253054 4.059661 5.809615 5.193601 1.541051 0.000000 2.852990 3.677050 1.462319 3.902467 4.197812 4.134214 4.071089 4.115373 2.521620 3.769157 0.000000 2.839378 3.461572 3.898623 1.465634 4.781069 3.982925 5.863771 5.476286 3.782560 2.516002 5.308291 0.000000 2.827772 2.140642 4.025228 4.404427 1.104581 3.330958 2.244985 3.414539 5.225087 5.513901 4.112894 5.050776 0.000000 3.640792 2.129429 4.986341 4.676942 1.110191 2.769732 2.203124 2.981665 5.851160 5.946605 5.292526 5.054018 1.791332 0.000000 3.696579 2.126747 4.581550 3.688465 2.802445 1.109893 3.078479 2.207940 4.721886 4.699391 5.230726 4.123862 3.843442 2.761560 0.000000 2.955879 2.126508 3.209443 2.698190 3.314589 1.102338 3.388287 2.259414 3.050848 3.272129 3.948455 3.642160 4.153392 3.815099 1.784922 0.000000 4.779110 3.336757 5.389329 5.968146 2.223805 3.305097 1.104689 2.236049 6.247486 6.881705 5.093107 6.774145 2.815749 2.414647 3.627503 4.279924 0.000000 3.796979 2.932825 3.982775 5.191313 2.199585 3.185425 1.105286 2.212052 4.993227 5.865064 3.418528 6.267553 2.436586 3.069596 3.983333 3.875720 1.785121 0.000000 4.051935 3.045065 3.814684 4.672695 3.265176 2.216450 2.214803 1.104775 4.112434 5.049726 3.592342 5.834294 4.035147 3.965005 3.046377 2.441477 2.935065 2.348923 0.000000 4.858595 3.298165 5.177363 5.359760 3.202466 2.218777 2.228295 1.104778 5.462969 6.055694 5.178019 6.191403 4.214628 3.391584 2.372379 2.883065 2.401799 2.997872 1.781423 0.000000 3.698623 4.805105 2.128459 3.354389 5.949853 4.881343 6.039358 5.447054 1.108079 2.199436 2.785840 4.648999 6.116499 6.881089 5.799215 4.087620 7.125615 5.735175 4.877724 6.367162 0.000000 3.280125 3.712787 2.167883 2.840775 4.914340 3.357345 4.848839 3.940016 1.116224 2.198909 2.885257 4.189403 5.376372 5.743672 4.229596 2.451599 5.888753 4.780917 3.414263 4.746390 1.798155 0.000000 3.689385 4.459444 3.345536 2.122990 5.920974 4.356705 6.400166 5.553476 2.203626 1.108531 4.652181 2.778533 6.327975 6.514347 4.833424 3.415434 7.433230 6.561553 5.400230 6.275956 2.713527 2.434460 0.000000 3.232959 4.641775 2.809008 2.161780 5.971457 5.064303 6.633704 6.174003 2.187602 1.115877 4.146495 2.862269 6.059868 6.684714 5.707834 4.351270 7.717948 6.595353 6.015463 7.086243 2.413938 3.092920 1.800642 0.000000 2.903365 3.714755 2.109287 4.344124 3.903565 4.463258 3.891857 4.352213 3.448077 4.478076 1.106046 5.629150 3.553876 5.002492 5.519131 4.523925 4.833029 3.119511 4.008850 5.427442 3.766483 3.883767 5.452988 4.758100 0.000000 3.364652 3.649315 2.165707 4.328468 4.050038 3.760590 3.532640 3.403487 2.889447 4.250787 1.116548 5.756728 4.179923 5.121725 4.866549 3.620196 4.497085 2.860301 2.693721 4.389321 3.239659 2.811927 4.968172 4.840553 1.794532 0.000000 3.753832 4.748741 2.119817 4.583829 5.302330 5.140212 5.120274 5.100050 2.793024 4.126060 1.108056 5.988826 5.166826 6.398680 6.237111 4.820477 6.111176 4.392209 4.444508 6.125089 2.598817 3.252481 4.967035 4.310697 1.787968 1.796087 0.000000 2.903111 3.105843 4.350614 2.109165 4.237021 3.762479 5.478925 5.251365 4.498555 3.442011 5.643740 1.104075 4.518091 4.310105 3.717535 3.721638 6.279475 6.009939 5.803182 5.895262 5.458662 4.809761 3.758007 3.860061 5.806369 6.020035 6.459225 0.000000 3.329926 4.307339 4.304735 2.168397 5.535251 5.006142 6.701575 6.448274 4.242705 2.871977 5.724690 1.115332 5.618746 5.836068 5.201396 4.670003 7.627671 7.008393 6.762390 7.222889 4.937085 4.860545 3.220399 2.772695 5.974149 6.341564 6.287100 1.799746 0.000000 3.746078 4.106123 4.578739 2.115232 5.481161 4.267597 6.436109 5.810240 4.136387 2.785100 5.995425 1.107714 5.906336 5.672587 4.241895 3.766723 7.315320 6.920603 6.145335 6.393513 4.961775 4.353270 2.587743 3.231995 6.451946 6.330537 6.633496 1.784501 1.796010 0.000000 C8H18N3P 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 0 169.07946099999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30PNNNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s5;s6s7;s3;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1670798 0.6572595 0.5401098 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= 6328 NPrTT= 30686 LenC2= 6077 LenP2D= 20142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.07D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -820.089402521246 -820.123753224429 -0.034350703183 -820.356626547068 -0.232873322638 -820.363056218706 -0.006429671638 -820.377727145424 -0.014670926717 -820.380106621326 -0.002379475902 -820.380165615875 -0.000058994550 -820.380175438972 -0.000009823096 -820.380176545026 -0.000001106054 -820.380322856912 -0.000146311886 -820.380323165750 -0.000000308838 -820.380323134483 0.000000031268 -820.380323193446 -0.000000058963 -820.380323195623 -0.000000002177 -820.380323195852 -0.000000000229 -820.380323195867 -0.000000000015 -820.380323195878 -0.000000000011 -820.380323195876 0.000000000002 -820.380323196 18 8.168154075861e+02 -3.724680364092e+03 1.188003983650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791954. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.20D-15 1.08D-09 XBig12= 1.81D+02 6.67D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.20D-15 1.08D-09 XBig12= 2.48D+01 1.26D+00. 90 vectors produced by pass 2 Test12= 6.20D-15 1.08D-09 XBig12= 7.10D-02 3.54D-02. 90 vectors produced by pass 3 Test12= 6.20D-15 1.08D-09 XBig12= 1.35D-05 4.05D-04. 42 vectors produced by pass 4 Test12= 6.20D-15 1.08D-09 XBig12= 6.16D-10 2.42D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.08D-09 XBig12= 3.65D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.488 -2.410 126.811 -4.031 0.194 108.641 235.449 -14.748 216.440 -10.207 -4.140 188.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1448.500S Thu Mar 1 00:58:11 2018 -76.37622 -13.98118 -13.97830 -13.97626 -9.91966 -9.91943 -9.91205 -9.91117 -9.90750 -9.90730 -9.88756 -9.88724 -6.34778 -4.56560 -4.56491 -4.55868 -0.84580 -0.81655 -0.78555 -0.67964 -0.66952 -0.64337 -0.61070 -0.59669 -0.53382 -0.51621 -0.50965 -0.48330 -0.43972 -0.42820 -0.41891 -0.41110 -0.38372 -0.37481 -0.37322 -0.36914 -0.36312 -0.34522 -0.34355 -0.32771 -0.31394 -0.31233 -0.30288 -0.29740 -0.29383 -0.29001 -0.27180 -0.23675 -0.17947 -0.15746 -0.15131 -0.00317 0.04469 0.06470 0.07690 0.08603 0.09524 0.10200 0.11039 0.11355 0.12163 0.12807 0.13468 0.14042 0.14445 0.15174 0.15917 0.16675 0.17334 0.17997 0.18429 0.19212 0.19505 0.20055 0.20387 0.21494 0.22541 0.23158 0.23368 0.23512 0.24546 0.26079 0.26481 0.27007 0.28090 0.28786 0.29894 0.30439 0.32781 0.33359 0.34559 0.34822 0.35610 0.36429 0.37867 0.40151 0.40533 0.41546 0.42647 0.43360 0.44258 0.44615 0.46240 0.47692 0.48552 0.50276 0.53396 0.53853 0.58735 0.61216 0.62496 0.66246 0.71021 0.72364 0.75989 0.79522 0.84389 0.85291 0.87832 0.89221 0.90748 0.92684 0.94250 0.96080 0.97293 0.99265 1.01406 1.02454 1.03991 1.05670 1.07364 1.07901 1.10184 1.10483 1.11759 1.14394 1.14665 1.16224 1.16999 1.17816 1.21478 1.22895 1.25249 1.27334 1.38758 1.47084 1.49287 1.54861 4.70617 4.76783 4.82596 6.37415 22.48399 22.50958 22.54903 22.57925 22.60075 22.62800 22.63698 22.68496 31.49123 31.50241 31.55337 166.74824 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 P N N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.952460 -0.434711 -0.468644 -0.499069 -0.408750 -0.344434 -0.413659 -0.436438 -0.329804 -0.317419 -0.597744 -0.593990 0.232387 0.207980 0.214208 0.238793 0.214534 0.216733 0.217734 0.215375 0.218776 0.195447 0.213085 0.204805 0.219346 0.200241 0.223676 0.234137 0.205709 0.219235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P N N N C C C C C C C C 0.952460 -0.434711 -0.468644 -0.499069 0.031616 0.108568 0.017608 -0.003329 0.084419 0.100470 0.045520 0.065092 0.00000 1.25461913e-01 2.13575945e-01 5.36693767e-01 1.50488465e+02 -2.40978930e+00 1.26811340e+02 -4.03081606e+00 1.93766912e-01 1.08641317e+02 -8.3101 -0.0015 0.0008 0.0014 9.7556 17.4856 35.3707 49.4117 62.5898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9113 48.1452 62.3771 83.1843 104.8706 128.9463 182.6488 200.0615 209.4011 225.0297 241.2195 276.7481 307.7447 360.0999 368.0122 449.3947 479.5939 553.9803 581.5750 612.0552 625.1177 678.2580 807.2120 844.7120 848.4674 877.2004 908.8440 925.9966 935.6739 967.8230 1002.0774 1035.1223 1045.4229 1071.3893 1086.0342 1107.3777 1122.2114 1127.8365 1137.3207 1154.0525 1176.9009 1186.3081 1192.1316 1216.7155 1220.8350 1237.6719 1240.2340 1246.0312 1284.5178 1288.7120 1301.9203 1317.7211 1325.2167 1347.1600 1429.0717 1430.3015 1457.6192 1463.6806 1466.0640 1471.3437 1472.9533 1474.9660 1482.1350 1487.6711 1489.3135 1497.9128 2881.6295 2888.8355 2895.6718 2899.7543 2952.0569 2957.1545 2991.0006 2996.5685 2998.8247 3001.3073 3004.4549 3012.1156 3047.2076 3053.6265 3055.8321 3072.8169 3073.0207 3083.7152 2.5778 2.0046 3.2418 2.9526 3.1230 2.4086 1.1902 2.1091 1.8290 1.7771 2.5824 1.9670 2.4898 3.5974 3.0824 5.7732 7.7493 4.8014 3.0513 5.0289 2.8080 2.0601 1.6423 1.5828 1.5830 3.0143 2.4296 2.3107 2.0973 2.2638 1.9083 2.3883 2.2653 1.4709 1.6783 1.2648 1.4085 5.8523 1.6161 1.8553 1.2861 1.2700 1.8485 2.5505 1.2203 2.8500 1.8633 1.4400 1.2931 1.2895 1.2801 1.3147 1.3908 1.4753 1.1418 1.1463 1.0581 1.0755 1.0471 1.0786 1.0806 1.0817 1.0921 1.0721 1.0588 1.0623 1.0546 1.0665 1.0587 1.0581 1.0674 1.0704 1.0799 1.0591 1.0888 1.0844 1.0951 1.0632 1.0966 1.0983 1.1007 1.0971 1.0975 1.1027 0.0019 0.0027 0.0074 0.0120 0.0202 0.0236 0.0234 0.0497 0.0473 0.0530 0.0885 0.0888 0.1389 0.2748 0.2460 0.6869 1.0502 0.8682 0.6081 1.1099 0.6465 0.5584 0.6305 0.6654 0.6714 1.3666 1.1824 1.1674 1.0818 1.2494 1.1290 1.5077 1.4587 0.9948 1.1663 0.9138 1.0451 4.3860 1.2316 1.4558 1.0496 1.0530 1.5478 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