Gaussian 09 GINC-KIMIK2065 CBGUSER 000280362 EM64L-G09RevD.01 24-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 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,10,4,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,12.1/rA:30O1NNCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2913.inp" -scrdir="/scratch/" chk=000280362.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280362 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 9 4 9 22 9 10 24 5 6 13 7 14 15 8 16 17 8 18 19 20 21 11 12 23 25 26 27 28 29 30 1.2232 1.4918 1.4179 1.0185 1.417 1.4973 1.0172 1.5472 1.5458 1.1204 1.5368 1.1048 1.1019 1.5383 1.1033 1.1044 1.5422 1.1028 1.1032 1.1029 1.103 1.5331 1.5315 1.1266 1.0957 1.0938 1.0986 1.0978 1.0961 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 9 10 2 2 2 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 2 3 3 3 11 11 12 10 10 10 25 25 26 10 10 10 28 28 29 2 2 2 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 22 22 10 24 24 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 2 3 3 11 12 23 12 23 23 25 26 27 26 27 27 28 29 30 29 30 30 117.8714 114.3507 119.1689 117.8697 119.0683 114.9209 112.1939 108.9372 107.7072 105.6466 110.8595 111.5272 106.8048 109.5259 112.0945 110.7551 112.1042 105.5942 107.1226 111.9413 109.4048 111.8543 110.7691 105.7763 107.3052 110.9586 110.7523 111.1215 110.623 106.1284 107.5419 110.8565 110.7356 110.6764 110.9394 106.1317 122.3656 122.4094 115.2249 111.0616 108.0037 107.1395 111.5778 109.1469 109.8054 111.0169 112.6703 110.8822 107.3587 106.9808 107.6753 111.1783 110.6401 112.5789 107.3959 107.4805 107.3309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 22 22 22 4 4 22 22 10 10 24 24 9 9 9 24 24 24 2 2 2 6 6 6 13 13 13 2 2 2 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 13 5 6 13 1 3 1 3 1 2 1 2 11 12 23 11 12 23 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -89.6348 153.7545 32.6381 57.9858 -58.6249 -179.7413 -14.1225 165.9755 -160.1539 19.9441 -13.4526 166.4493 -160.5172 19.3847 -83.4347 153.9134 35.6807 64.9644 -57.6876 -175.9203 -94.7258 145.2827 28.4241 23.8456 -96.1459 146.9955 144.8108 24.8193 -92.0393 98.94 -24.0185 -140.9333 -21.7787 -144.7372 98.3481 -142.3087 94.7328 -22.182 -16.9003 -138.4684 103.9347 102.2974 -19.2707 -136.8675 -140.0442 98.3877 -19.2092 11.5285 -109.5832 132.8903 134.5408 13.4291 -104.0974 -107.7232 131.1651 13.6386 3.3325 124.5571 -117.9017 124.7985 -113.9769 3.5643 -117.5841 3.6405 121.1816 179.3351 -60.21 60.556 -60.1034 60.3515 -178.8825 61.4309 -178.1142 -57.3482 -54.6442 -173.8901 66.0187 -176.9799 63.7743 -56.3169 61.8682 -57.3776 -177.4688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5886 NPrTT= 29226 LenC2= 5443 LenP2D= 18196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00234 0.00301 0.00335 0.00346 0.00369 0.00402 0.00935 0.01107 0.01632 0.01925 0.02131 0.03848 0.04047 0.04244 0.04604 0.04694 0.04899 0.04935 0.04953 0.05271 0.05465 0.05502 0.05544 0.05568 0.05604 0.05636 0.05937 0.05967 0.06561 0.07103 0.07177 0.07188 0.07298 0.08715 0.09465 0.11338 0.13069 0.14546 0.15785 0.15930 0.15998 0.15999 0.16017 0.16033 0.16070 0.17018 0.17930 0.18623 0.20524 0.21986 0.22310 0.25125 0.25468 0.26590 0.26893 0.27549 0.28889 0.28969 0.29196 0.29730 0.31141 0.31965 0.32747 0.33185 0.33245 0.33308 0.33321 0.33355 0.33363 0.33399 0.33430 0.33857 0.33923 0.34135 0.34153 0.34299 0.34463 0.34865 0.42641 0.43041 0.44656 0.44888 0.78750 RFO step: Lambda=-1.60155462D-08. 1 2 3 0.00130754 0.00000126 0.00000000 0.00000075 0.00000025 0.00000025 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 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 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 2.40735 2.79265 2.63643 1.92934 2.64228 2.79480 1.93112 2.93547 2.92742 2.08518 2.93754 2.09305 2.08287 2.95666 2.08896 2.08800 2.96572 2.08668 2.08946 2.09083 2.08709 2.92587 2.91409 2.08824 2.09006 2.09184 2.08517 2.08703 2.08698 2.09449 2.11111 2.06241 2.10314 2.11331 2.09937 2.05202 1.96334 1.92283 1.87409 1.78906 1.94242 1.97349 1.82261 1.89576 1.94589 1.93064 1.98804 1.87955 1.84230 1.96376 1.88966 1.97797 1.91915 1.86978 1.84343 1.95256 1.92025 1.95613 1.92626 1.86615 1.84669 1.94364 1.93470 1.93331 1.94906 1.85816 2.13467 2.13782 2.01069 1.94671 1.91147 1.84363 1.95771 1.88536 1.91518 1.93178 1.93734 1.91763 1.88725 1.89009 1.89865 1.93763 1.92502 1.94021 1.89220 1.89265 1.87423 -1.38871 2.91024 0.75417 1.63101 -0.35323 -2.50930 -0.01000 3.13076 -3.02688 0.11388 -0.04646 3.09596 -2.97765 0.16478 -1.47483 2.63069 0.56929 1.46187 -0.71580 -2.77720 -1.36574 2.85695 0.78861 0.69899 -1.36150 2.85335 2.81345 0.75296 -1.31538 1.46236 -0.70328 -2.76635 -0.63078 -2.79642 1.42370 -2.72375 1.39379 -0.66928 -0.50091 -2.63361 1.57798 1.53556 -0.59715 -2.66874 -2.62775 1.52273 -0.54886 0.32510 -1.77680 2.44104 2.48178 0.37988 -1.68547 -1.70944 2.47184 0.40650 0.10875 2.21738 -1.99788 2.23916 -1.93539 0.13254 -1.96614 0.14249 2.21042 3.07751 -1.10985 0.99093 -1.05408 1.04174 -3.14066 1.05883 -3.12853 -1.02775 -1.00959 -3.10734 1.09890 3.10232 1.00456 -1.07238 1.00668 -1.09108 3.11516 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00002 -0.00005 -0.00002 0.00003 -0.00008 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00149 0.00152 0.00154 0.00113 0.00116 0.00118 -0.00049 -0.00052 -0.00012 -0.00014 0.00003 0.00005 0.00024 0.00026 -0.00033 -0.00035 -0.00030 -0.00054 -0.00056 -0.00051 0.00010 0.00012 0.00012 0.00002 0.00004 0.00004 0.00002 0.00004 0.00004 -0.00021 -0.00027 -0.00029 -0.00020 -0.00026 -0.00029 -0.00020 -0.00026 -0.00029 0.00017 0.00015 0.00017 0.00012 0.00010 0.00012 0.00013 0.00011 0.00013 0.00030 0.00031 0.00033 0.00037 0.00039 0.00041 0.00037 0.00038 0.00040 -0.00028 -0.00028 -0.00028 -0.00028 -0.00028 -0.00028 -0.00025 -0.00026 -0.00026 -0.00007 -0.00008 -0.00008 -0.00005 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00007 -0.00005 0.00002 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-0.00056 0.00073 0.00073 0.00075 0.00070 0.00071 0.00072 0.00065 0.00065 0.00067 0.00093 0.00106 0.00105 0.00100 0.00113 0.00112 0.00106 0.00119 0.00118 -0.00101 -0.00111 -0.00114 -0.00104 -0.00114 -0.00117 -0.00108 -0.00118 -0.00121 0.00008 0.00003 0.00004 0.00021 0.00016 0.00017 0.00027 0.00022 0.00023 0.00008 0.00007 0.00004 0.00002 0.00001 -0.00002 -0.00004 -0.00005 -0.00009 -0.00005 0.00001 0.00002 0.00001 0.00011 -0.00004 0.00003 0.00001 -0.00009 0.00001 0.00010 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00008 -0.00001 -0.00003 0.00000 -0.00018 -0.00005 0.00004 -0.00008 0.00009 -0.00007 0.00000 -0.00001 0.00008 -0.00011 0.00007 0.00002 -0.00002 -0.00004 -0.00009 0.00013 -0.00009 0.00008 -0.00011 0.00006 0.00007 -0.00006 0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00002 0.00008 -0.00008 0.00012 -0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00011 -0.00021 0.00000 0.00007 0.00001 0.00001 0.00001 0.00007 -0.00005 -0.00001 -0.00003 -0.00008 0.00004 0.00002 0.00004 -0.00002 0.00000 0.00225 0.00236 0.00235 0.00114 0.00125 0.00124 -0.00047 -0.00054 0.00067 0.00060 -0.00083 -0.00075 0.00043 0.00051 -0.00137 -0.00145 -0.00141 -0.00261 -0.00270 -0.00265 -0.00004 -0.00005 0.00002 -0.00015 -0.00016 -0.00009 -0.00020 -0.00021 -0.00013 -0.00070 -0.00081 -0.00091 -0.00067 -0.00079 -0.00089 -0.00063 -0.00075 -0.00085 0.00090 0.00089 0.00092 0.00083 0.00081 0.00085 0.00077 0.00076 0.00080 0.00122 0.00136 0.00138 0.00138 0.00152 0.00153 0.00143 0.00157 0.00158 -0.00130 -0.00140 -0.00142 -0.00132 -0.00142 -0.00145 -0.00134 -0.00144 -0.00147 0.00001 -0.00005 -0.00004 0.00016 0.00010 0.00011 0.00021 0.00015 0.00017 0.00013 0.00010 0.00006 0.00004 0.00001 -0.00003 -0.00006 -0.00008 -0.00012 2.40730 2.79265 2.63645 1.92935 2.64239 2.79476 1.93115 2.93547 2.92733 2.08518 2.93764 2.09305 2.08286 2.95664 2.08894 2.08801 2.96571 2.08667 2.08945 2.09085 2.08709 2.92588 2.91411 2.08822 2.09005 2.09185 2.08517 2.08701 2.08699 2.09449 2.11104 2.06240 2.10311 2.11331 2.09920 2.05196 1.96338 1.92276 1.87418 1.78900 1.94242 1.97349 1.82269 1.89564 1.94596 1.93066 1.98801 1.87952 1.84221 1.96389 1.88957 1.97805 1.91904 1.86984 1.84351 1.95250 1.92026 1.95613 1.92624 1.86614 1.84663 1.94362 1.93477 1.93323 1.94918 1.85812 2.13466 2.13788 2.01065 1.94672 1.91158 1.84343 1.95771 1.88543 1.91519 1.93179 1.93735 1.91770 1.88720 1.89008 1.89862 1.93755 1.92506 1.94023 1.89224 1.89263 1.87423 -1.38645 2.91260 0.75652 1.63215 -0.35198 -2.50806 -0.01047 3.13022 -3.02621 0.11448 -0.04729 3.09521 -2.97721 0.16529 -1.47620 2.62923 0.56788 1.45926 -0.71850 -2.77985 -1.36579 2.85690 0.78864 0.69884 -1.36166 2.85326 2.81325 0.75275 -1.31551 1.46167 -0.70410 -2.76726 -0.63145 -2.79721 1.42281 -2.72439 1.39304 -0.67013 -0.50000 -2.63272 1.57890 1.53638 -0.59634 -2.66789 -2.62697 1.52349 -0.54807 0.32632 -1.77544 2.44241 2.48315 0.38139 -1.68394 -1.70801 2.47341 0.40808 0.10745 2.21598 -1.99930 2.23784 -1.93682 0.13109 -1.96748 0.14105 2.20895 3.07751 -1.10990 0.99089 -1.05393 1.04184 -3.14055 1.05904 -3.12838 -1.02758 -1.00946 -3.10724 1.09896 3.10236 1.00458 -1.07241 1.00662 -1.09116 3.11504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004878 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.294897e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 9 4 9 22 9 10 24 5 6 13 7 14 15 8 16 17 8 18 19 20 21 11 12 23 25 26 27 28 29 30 1.2739 1.4778 1.3951 1.021 1.3982 1.4789 1.0219 1.5534 1.5491 1.1034 1.5545 1.1076 1.1022 1.5646 1.1054 1.1049 1.5694 1.1042 1.1057 1.1064 1.1044 1.5483 1.5421 1.105 1.106 1.107 1.1034 1.1044 1.1044 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 9 9 10 2 2 2 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 2 3 3 3 11 11 12 10 10 10 25 25 26 10 10 10 28 28 29 2 2 2 3 3 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 22 22 10 24 24 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 2 3 3 11 12 23 12 23 23 25 26 27 26 27 27 28 29 30 29 30 30 120.9578 118.1674 120.5011 121.0835 120.2853 117.5718 112.4911 110.1701 107.3772 102.5057 111.2922 113.0728 104.4278 108.6188 111.4915 110.6177 113.906 107.6904 105.5559 112.5152 108.2695 113.3293 109.9593 107.1305 105.621 111.8735 110.022 112.0777 110.3666 106.9223 105.8075 111.3625 110.8499 110.7702 111.6726 106.465 122.3078 122.4883 115.2038 111.5383 109.5192 105.6324 112.1685 108.0231 109.7319 110.6828 111.0013 109.872 108.1317 108.294 108.7848 111.0181 110.2956 111.1656 108.415 108.4407 107.3855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 22 22 22 4 4 22 22 10 10 24 24 9 9 9 24 24 24 2 2 2 6 6 6 13 13 13 2 2 2 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 13 5 6 13 1 3 1 3 1 2 1 2 11 12 23 11 12 23 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -79.567 166.7445 43.2108 93.4499 -20.2385 -143.7723 -0.5731 179.3793 -173.4275 6.5249 -2.6621 177.3856 -170.6065 9.4411 -84.5013 150.7272 32.6178 83.7592 -41.0123 -159.1217 -78.2514 163.6913 45.1843 40.0491 -78.0082 163.4847 161.1987 43.1414 -75.3657 83.7872 -40.2952 -158.4999 -36.1408 -160.2232 81.5721 -156.0595 79.8581 -38.3467 -28.6998 -150.8949 90.4115 87.9811 -34.214 -152.9077 -150.5589 87.246 -31.4476 18.6267 -101.8034 139.8611 142.1954 21.7653 -96.5703 -97.9438 141.6262 23.2906 6.2308 127.0463 -114.47 128.2947 -110.8898 7.5939 -112.6517 8.1638 126.6475 176.3281 -63.5899 56.776 -60.3946 59.6874 -179.9467 60.6664 -179.2516 -58.8857 -57.845 -178.0377 62.9621 177.75 57.5573 -61.4429 57.6783 -62.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,5,6,10,4,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,12.1/rA:30O1NNCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315936 0.000000 2.315657 2.393891 0.000000 2.799527 1.491821 3.749196 0.000000 3.571083 2.522553 4.435318 1.547234 0.000000 4.185084 2.472168 4.853666 1.545753 2.464417 0.000000 4.929057 3.306859 5.355967 2.475965 1.536755 2.484881 0.000000 5.236388 3.310788 5.612083 2.481087 2.479888 1.538280 1.542173 0.000000 1.223242 1.417862 1.417010 2.492694 3.332142 3.748588 4.440248 4.667896 0.000000 2.801226 3.755456 1.497345 4.988410 5.678257 6.168178 6.745162 7.040202 2.496726 0.000000 3.444766 4.371668 2.498485 5.587954 6.580703 6.560451 7.617163 7.636415 3.248710 1.533113 0.000000 4.171466 4.831110 2.450559 6.139652 6.612210 7.298790 7.543772 7.966119 3.728450 1.531541 2.534382 0.000000 2.395877 2.120775 3.989005 1.120437 2.209953 2.217152 3.390053 3.388157 2.585405 4.978589 5.447528 6.287018 0.000000 3.915318 3.392182 5.214100 2.181062 1.104754 3.012669 2.187547 3.095271 3.999428 6.312933 7.193552 7.317527 2.358535 0.000000 3.351008 2.616613 3.970586 2.211516 1.101941 3.385976 2.202346 3.365046 3.076056 5.141295 6.242307 5.910071 2.790621 1.757631 0.000000 4.394720 2.522787 4.713864 2.209308 3.376239 1.103279 3.339082 2.201603 3.795655 6.013291 6.206542 7.132892 2.814684 4.042234 4.145643 0.000000 4.620741 3.332145 5.660080 2.177908 3.030535 1.104362 3.144451 2.188775 4.435979 6.863361 7.143970 8.102355 2.358127 3.209899 4.057083 1.760503 0.000000 5.753049 4.344610 6.361421 3.345950 2.188618 3.272151 1.102762 2.195456 5.400999 7.706552 8.621503 8.491374 4.083887 2.348226 2.812935 4.214629 3.662977 0.000000 5.241728 3.485264 5.219154 3.103977 2.186367 3.217631 1.103235 2.189506 4.567286 6.640837 7.616056 7.234578 4.123403 3.010907 2.367242 3.845515 4.056785 1.763274 0.000000 5.727240 3.550813 5.670608 3.155669 3.262036 2.188778 2.189932 1.102901 4.956022 7.148157 7.709689 7.945592 4.163819 4.049997 3.945774 2.353937 2.987263 2.899949 2.321101 0.000000 6.116655 4.330175 6.673867 3.317192 3.218292 2.187349 2.193362 1.103033 5.660836 8.078456 8.626276 9.046883 4.035499 3.536251 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6PZ 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 C 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 1.13241 0.85930 0.96679 0.83497 1.28787 1.07161 1.06420 0.44048 0.35331 0.26230 1.15923 0.83108 0.82613 0.73387 0.93758 1.16452 0.98833 0.13624 0.45150 0.18242 1.15923 0.83110 0.82477 0.73805 0.93994 1.11550 1.03400 0.14115 0.36052 0.26343 1.17442 0.81411 0.73446 0.56654 0.80202 0.86233 0.90615 0.01215 0.02949 0.18649 1.17430 0.81419 0.72740 0.61121 0.88839 0.88757 0.88915 0.15846 0.14100 0.16492 1.17429 0.81418 0.72579 0.62252 0.87897 0.89257 0.89550 0.13192 0.17187 0.17696 1.17429 0.81427 0.72624 0.60047 0.89654 0.86345 0.90366 0.18933 0.10395 0.18572 1.17430 0.81427 0.72685 0.59464 0.90520 0.86839 0.88987 0.19708 0.10768 0.17675 1.17446 0.81439 0.79397 0.13211 0.86232 0.79929 0.84709 0.06602 0.14454 0.08925 1.17440 0.81422 0.73424 0.53970 0.76258 0.91338 0.89539 0.01127 0.12431 0.06746 1.17423 0.81430 0.72826 0.66986 0.91938 0.88567 0.91712 0.21724 0.15514 0.20768 1.17423 0.81429 0.72680 0.68213 0.91322 0.92130 0.88783 0.20613 0.21618 0.16598 0.50696 0.21557 0.51509 0.26605 0.51436 0.24817 0.51375 0.25336 0.51588 0.26157 0.51721 0.25345 0.51826 0.26454 0.51844 0.26162 0.51753 0.25335 0.50270 0.22404 0.50311 0.24989 0.50279 0.23180 0.51366 0.27092 0.51497 0.28645 0.51163 0.23765 0.51205 0.24956 0.51353 0.26834 0.51537 0.28492 0.4729 -1.6598 -2.9880 3.4507 -65.5369 -75.5084 -75.6188 1.8597 3.3683 0.4740 6.6845 -3.2870 -3.3974 1.8597 3.3683 0.4740 -9.5716 13.6964 12.7885 1.1756 7.1232 11.3330 6.7210 -3.2097 2.2925 -0.6064 -3549.0041 -393.8930 -402.4264 44.2851 -7.2724 56.0039 33.5884 -8.4994 31.3957 -677.6428 -684.5684 -130.2200 17.7716 0.5308 25.1441 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,5,6,10,4,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,12.1/rA:30O1NNCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338602 0.000000 2.343374 2.358571 0.000000 2.842614 1.477804 3.738921 0.000000 3.352432 2.520558 4.479657 1.553382 0.000000 4.337466 2.482427 4.817679 1.549126 2.419696 0.000000 4.560834 3.094144 5.057520 2.456154 1.554480 2.499741 0.000000 5.119813 3.144116 5.339630 2.479466 2.488617 1.564596 1.569389 0.000000 1.273912 1.395137 1.398233 2.500291 3.263709 3.792544 4.115951 4.468191 0.000000 2.853033 3.739923 1.478944 5.002559 5.631313 6.205836 6.347368 6.767507 2.505514 0.000000 3.448691 4.472845 2.503166 5.634376 6.526029 6.769596 7.382971 7.601808 3.293376 1.548305 0.000000 4.249593 4.776967 2.467644 6.144900 6.641182 7.229463 7.099295 7.553422 3.736293 1.542068 2.564575 0.000000 2.601713 2.091766 3.994922 1.103429 2.208025 2.226463 3.425759 3.444559 2.660742 5.069001 5.455013 6.390218 0.000000 3.964512 3.439390 5.427040 2.176781 1.107594 2.785302 2.203571 2.975193 4.121883 6.505063 7.288085 7.606634 2.430910 0.000000 2.857271 2.702814 4.132810 2.209614 1.102209 3.401376 2.240515 3.439018 2.978823 5.089300 6.102501 6.059166 2.671252 1.784255 0.000000 4.663694 2.639401 4.755762 2.221093 3.404076 1.105428 3.411294 2.244947 3.941583 6.161695 6.568487 7.143699 2.737082 3.852148 4.282041 0.000000 4.898663 3.393795 5.721388 2.166522 2.813459 1.104924 3.066880 2.202055 4.581243 7.042567 7.498558 8.166546 2.424877 2.733517 3.860696 1.778302 0.000000 5.434221 4.173215 6.084201 3.397542 2.216912 3.321707 1.104221 2.232711 5.122971 7.317003 8.395056 8.033095 4.246692 2.432696 2.790425 4.291616 3.626192 0.000000 4.540697 3.069736 4.629420 2.957650 2.194520 3.195165 1.105693 2.212097 3.939561 5.882267 7.067555 6.429942 3.991323 3.077025 2.443662 3.905694 3.972146 1.775563 0.000000 5.480724 3.281835 5.213382 3.097912 3.292943 2.221101 2.217808 1.106418 4.608657 6.674624 7.546711 7.279635 4.126738 3.968396 4.081470 2.436244 3.052263 2.919124 2.351186 0.000000 6.100227 4.205238 6.437635 3.358469 3.210546 2.213101 2.227779 1.104442 5.528538 7.863241 8.666723 8.656491 4.184140 3.378646 4.221252 2.841400 2.371981 2.396149 2.996224 1.771056 0.000000 3.247281 1.020965 2.541031 2.156553 3.090028 2.586146 3.168859 2.951227 2.105870 4.018734 4.805081 4.795150 2.947730 4.071275 3.373871 2.492928 3.647023 4.269833 2.958123 2.742793 4.028925 0.000000 2.467112 3.939420 2.071033 4.995779 5.392980 6.363665 6.262661 6.900018 2.581229 1.105048 2.162664 2.179392 4.980113 6.180874 4.685219 6.498233 7.120052 7.143581 5.839690 6.951990 7.973379 4.418634 0.000000 3.248559 2.542243 1.021904 4.017597 4.857630 4.810078 5.165925 5.230964 2.107252 2.151892 2.993876 2.652003 4.429064 5.863006 4.673252 4.573426 5.798867 6.225138 4.665073 4.904324 6.319366 2.309561 2.969108 0.000000 4.199082 5.497850 3.458903 6.615929 7.410943 7.816595 8.320049 8.634253 4.240747 2.197763 1.106012 2.829232 6.382525 8.138238 6.887151 7.653960 8.518515 9.297453 7.974856 8.597649 9.702665 5.862818 2.512331 3.978467 0.000000 4.189783 4.711814 2.808167 5.958761 7.002030 6.896610 7.716116 7.738043 3.760628 2.202518 1.106955 2.828928 5.849875 7.809621 6.709930 6.523879 7.667014 8.775795 7.381818 7.558872 8.791518 4.848759 3.094179 2.922967 1.791823 0.000000 2.958181 4.193792 2.736382 5.144997 6.118162 6.308457 7.135043 7.309456 3.050586 2.185464 1.103423 3.515171 4.776476 6.758037 5.763346 6.138444 6.913056 8.133466 6.983051 7.390917 8.328884 4.699890 2.487090 3.356897 1.790797 1.797091 0.000000 4.406142 4.768968 2.718911 6.093109 6.359037 7.162961 6.667225 7.266624 3.853362 2.195302 3.526383 1.104409 6.483401 7.361099 5.714790 7.188636 8.135225 7.523971 5.884072 6.966756 8.353249 4.727688 2.517935 2.872101 3.830733 3.851197 4.358559 0.000000 4.903657 5.756332 3.428558 7.072634 7.529940 8.230318 8.077121 8.597219 4.605354 2.186108 2.798614 1.104381 7.222539 8.447704 6.867209 8.161468 9.129667 8.981053 7.416252 8.361855 9.700422 5.853160 2.538143 3.710039 2.611654 3.152041 3.808381 1.791639 0.000000 4.883460 4.993506 2.763617 6.442163 7.094684 7.343833 7.413952 7.666443 4.154025 2.200151 2.844369 1.108357 6.744245 8.100141 6.652425 7.102475 8.324198 8.396169 6.729628 7.259388 8.758268 4.818384 3.108134 2.542486 3.215961 2.659333 3.846779 1.795155 1.783144 0.000000 2.1697385 0.3824133 0.3729248 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= 153 153 153 153 153 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 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= 5886 NPrTT= 29226 LenC2= 5463 LenP2D= 18264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.428590998517 -537.422157030702 0.006433967815 -537.680029209844 -0.257872179141 -537.606684975025 0.073344234819 -537.759070083354 -0.152385108329 -537.786464555841 -0.027394472487 -537.786714610508 -0.000250054667 -537.786772998134 -0.000058387626 -537.786776103362 -0.000003105228 -537.786757978101 0.000018125261 -537.786757946419 0.000000031683 -537.786758165851 -0.000000219432 -537.786758207079 -0.000000041228 -537.786758223325 -0.000000016247 -537.786758224320 -0.000000000995 -537.786758224347 -0.000000000028 -537.786758224357 -0.000000000009 -537.786758224 17 5.353593930974e+02 -2.716747766971e+03 9.115941304643e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86049697e-01 -6.53026850e-01 -1.17558847e+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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006762340 0.031458710 0.054895716 -0.004829362 0.011157754 0.008902207 -0.000083498 0.004754878 0.015672125 -0.011405628 -0.006644344 0.006367557 0.000032546 0.008722432 0.006746765 0.001914561 -0.004347437 0.010046001 0.005689847 0.006502658 -0.008860272 0.009934965 -0.007695881 -0.004697456 0.007314103 -0.032240769 -0.056611855 0.007324317 0.007411742 -0.003231300 0.000710636 0.000313041 0.009581780 -0.001883025 0.007711622 -0.000146876 -0.001755065 -0.002983614 -0.012982821 0.001366068 -0.000723751 0.001580767 -0.003056785 -0.000139577 0.000724440 -0.002943817 0.001038802 0.001033292 0.001334036 0.001190481 0.000678496 0.000850805 0.001133429 -0.000854860 -0.000548704 -0.000000631 -0.002033780 0.000180012 -0.001136802 -0.001809222 0.001279569 -0.000776831 -0.000256495 -0.002198242 -0.002775789 -0.005096239 0.001848790 -0.011307458 -0.009101247 0.002017087 -0.003697855 -0.004991662 -0.006576624 0.002345251 0.001580496 0.000082757 -0.005526942 -0.007261646 0.003261886 -0.000127702 0.002863642 0.003028964 0.003300242 -0.001138089 -0.005851804 0.000912600 0.002123664 -0.000276055 -0.007828256 -0.003723130 0.056611855 0.010912931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.798008675234 -537.798049596340 -0.000040921105 -537.798049080833 0.000000515506 -537.798079072304 -0.000029991471 -537.798079210308 -0.000000138004 -537.798079203040 0.000000007268 -537.798079287417 -0.000000084377 -537.798079298333 -0.000000010916 -537.798079298418 -0.000000000085 -537.798079298424 -0.000000000006 -537.798079298421 0.000000000003 -537.798079298 11 5.350283134865e+02 -2.721064176638e+03 9.139535982350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.707287 -14.006084 -14.005966 -10.006057 -9.932567 -9.927740 -9.894166 -9.892973 -9.887911 -9.886979 -9.879738 -9.876004 -0.936241 -0.836126 -0.820927 -0.741006 -0.693271 -0.636431 -0.632473 -0.615459 -0.556778 -0.524951 -0.516896 -0.500928 -0.490691 -0.431141 -0.424632 -0.417251 -0.394869 -0.386847 -0.376958 -0.366033 -0.342559 -0.336272 -0.333025 -0.326751 -0.303888 -0.302664 -0.295905 -0.295397 -0.294416 -0.290780 -0.287604 -0.271255 -0.202156 -0.191254 -0.190152 0.022939 0.043093 0.077473 0.092435 0.098302 0.105623 0.110639 0.119294 0.120053 0.125569 0.133275 0.135863 0.141386 0.153677 0.155733 0.168498 0.174042 0.183820 0.187051 0.189699 0.194490 0.199446 0.208558 0.218909 0.225810 0.236557 0.249942 0.260997 0.265729 0.277159 0.280419 0.285680 0.287959 0.291531 0.297148 0.305966 0.308553 0.329633 0.334059 0.341466 0.350362 0.356422 0.371186 0.381757 0.388180 0.409941 0.423697 0.429535 0.447260 0.451275 0.460174 0.470665 0.482097 0.488450 0.519127 0.528649 0.568193 0.590405 0.605980 0.610360 0.636587 0.704278 0.727426 0.786671 0.817632 0.828597 0.850100 0.859313 0.887604 0.921135 0.945690 0.957144 0.968055 0.971503 1.019016 1.035048 1.039215 1.044841 1.046817 1.063226 1.095329 1.108155 1.119855 1.125149 1.129907 1.141951 1.160037 1.167259 1.219588 1.251930 1.262018 1.296620 1.344159 1.468136 1.474371 1.528849 1.727553 22.401078 22.478450 22.520011 22.607201 22.619268 22.634019 22.643770 22.662105 22.685497 31.493841 31.539560 41.583793 29.118132 22.045838 22.046042 15.960189 15.960973 15.960007 15.957484 15.959018 15.956717 15.958839 15.957322 15.956789 2.310928 2.196583 1.822204 1.435492 1.514079 1.417041 1.483260 1.351065 1.600230 1.453909 1.382583 1.421320 1.488689 1.146126 1.009136 1.123384 1.069971 1.179137 1.132670 1.085080 1.140086 1.162276 1.943318 1.525166 1.255710 1.229280 1.332406 1.301212 1.281564 1.252022 1.289134 1.128076 2.116590 2.147297 1.949785 2.231345 1.245594 1.158752 1.084040 1.211569 1.227220 1.175040 1.092526 1.253205 1.104413 1.127019 1.366627 1.287484 1.267042 0.791227 1.327148 1.369214 1.384691 1.231712 1.207605 1.317083 1.132486 1.282748 1.282851 1.704626 1.411991 1.421866 1.284551 1.432987 1.401810 1.397790 1.376651 1.468871 1.591961 1.418282 1.489370 1.530740 1.352090 1.070428 1.358139 1.447677 1.611122 2.112093 1.564849 2.484158 2.331697 2.201672 2.753295 2.475633 2.605956 2.390443 1.673988 2.376366 2.097616 3.114243 1.730417 1.942965 1.978637 2.159297 2.144275 2.478389 2.278312 2.213727 2.417649 2.518840 2.933734 2.864260 2.807840 2.956105 2.968185 3.071360 3.019419 2.964225 2.964427 2.899341 2.919313 2.643417 2.705849 3.033347 2.676305 2.685964 2.724331 2.658119 2.589867 2.666766 2.674737 2.659929 2.580928 2.887484 2.597178 2.803772 2.818680 2.918870 3.435515 2.942580 3.911266 5.131366 57.395252 57.419341 57.414778 57.411749 57.408402 57.396134 57.374913 57.370228 57.375212 80.072665 80.074562 105.845484 5.350283134865D+02 PT1889.600S 2018-03-24T23:30:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273244 -0.410889 -0.407687 -0.088169 -0.456600 -0.484569 -0.457919 -0.455023 0.276549 -0.036937 -0.688896 -0.708085 0.277472 0.218863 0.237479 0.232883 0.222557 0.229338 0.217197 0.219941 0.229117 0.273259 0.247002 0.265410 0.215417 0.198586 0.250714 0.238392 0.218132 0.199711 0.00000 -9.92774 -9.89417 -9.89297 -9.88791 -9.88698 -9.87974 -9.87600 -0.93624 -0.83613 -0.82093 -0.74101 -0.69327 -0.63643 -0.63247 -0.61546 -0.55678 -0.52495 -0.51690 -0.50093 -0.49069 -0.43114 -0.42463 -0.41725 -0.39487 -0.38685 -0.37696 -0.36603 -0.34256 -0.33627 -0.33302 -0.32675 -0.30389 -0.30266 -0.29591 -0.29540 -0.29442 -0.29078 -0.28760 -0.27126 -0.20216 -0.19125 -0.19015 0.02294 0.04309 0.07747 0.09243 0.09830 0.10562 0.11064 0.11929 0.12005 0.12557 0.13328 0.13586 0.14139 0.15368 0.15573 0.16850 0.17404 0.18382 0.18705 0.18970 0.19449 0.19945 0.20856 0.21891 0.22581 0.23656 0.24994 0.26100 0.26573 0.27716 0.28042 0.28568 0.28796 0.29153 0.29715 0.30597 0.30855 0.32963 0.33406 0.34147 0.35036 0.35642 0.37119 0.38176 0.38818 0.40994 0.42370 0.42953 0.44726 0.45127 0.46017 0.47066 0.48210 0.48845 0.51913 0.52865 0.56819 0.59040 0.60598 0.61036 0.63659 0.70428 0.72743 0.78667 0.81763 0.82860 0.85010 0.85931 0.88760 0.92114 0.94569 0.95714 0.96805 0.97150 1.01902 1.03505 1.03921 1.04484 1.04682 1.06323 1.09533 1.10816 1.11986 1.12515 1.12991 1.14195 1.16004 1.16726 1.21959 1.25193 1.26202 1.29662 1.34416 1.46814 1.47437 1.52885 1.72755 22.40108 22.47845 22.52001 22.60720 22.61927 22.63402 22.64377 22.66210 22.68550 31.49384 31.53956 41.58379 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.70729 -14.00608 -14.00597 -10.00606 -9.93257 -9.92774 -9.89417 -9.89297 -9.88791 -9.88698 -9.87974 -9.87600 -0.93624 -0.83613 -0.82093 -0.74101 -0.69327 -0.63643 -0.63247 -0.61546 -0.55678 -0.52495 -0.51690 -0.50093 -0.49069 -0.43114 -0.42463 -0.41725 -0.39487 -0.38685 -0.37696 -0.36603 -0.34256 -0.33627 -0.33302 -0.32675 -0.30389 -0.30266 -0.29591 -0.29540 -0.29442 -0.29078 -0.28760 -0.27126 -0.20216 -0.19125 -0.19015 0.02294 0.04309 0.07747 0.09243 0.09830 0.10562 0.11064 0.11929 0.12005 0.12557 0.13328 0.13586 0.14139 0.15368 0.15573 0.16850 0.17404 0.18382 0.18705 0.18970 0.19449 0.19945 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1.13250 0.85924 0.96863 0.85765 1.28687 1.05564 1.04463 0.45546 0.34701 0.31011 1.15912 0.83120 0.81816 0.71448 0.95844 1.12659 1.03467 0.14689 0.38036 0.26189 1.15914 0.83120 0.81810 0.71701 0.95789 1.08938 1.06824 0.15023 0.33102 0.29991 1.17441 0.81414 0.73623 0.54921 0.79983 0.87335 0.90118 0.01164 0.01512 0.18166 1.17433 0.81419 0.72729 0.61985 0.89839 0.88414 0.86884 0.17844 0.15315 0.10861 1.17431 0.81419 0.72382 0.64356 0.88147 0.89335 0.87932 0.17302 0.17692 0.15193 1.17433 0.81429 0.72497 0.61610 0.90404 0.85510 0.88661 0.20276 0.10548 0.15570 1.17434 0.81429 0.72513 0.61251 0.90930 0.85446 0.87801 0.21579 0.09942 0.15595 1.17449 0.81446 0.79239 0.11607 0.85408 0.81130 0.82995 0.08137 0.12315 0.09586 1.17438 0.81422 0.73531 0.52875 0.76857 0.92189 0.88751 0.00944 0.15645 0.02603 1.17427 0.81432 0.72744 0.67842 0.90692 0.89258 0.90278 0.20185 0.17845 0.19192 1.17426 0.81432 0.72507 0.69528 0.91300 0.91559 0.87792 0.21601 0.21442 0.15965 0.51580 0.21449 0.51411 0.28684 0.51243 0.23120 0.51413 0.26069 0.51440 0.26482 0.51566 0.26834 0.51600 0.26675 0.51685 0.27374 0.51610 0.26087 0.49930 0.21821 0.51204 0.24084 0.49921 0.23002 0.51013 0.28278 0.51008 0.29885 0.50899 0.23855 0.50990 0.25771 0.50972 0.26993 0.51016 0.29407 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.317734 -0.431805 -0.422122 -0.056778 -0.427238 -0.511896 -0.439378 -0.439215 0.306899 -0.022548 -0.668957 -0.705526 0.269707 0.199050 0.256367 0.225181 0.220785 0.215993 0.217247 0.209407 0.223035 0.282490 0.247118 0.270777 0.207095 0.191075 0.252458 0.232393 0.220349 0.195774 0.00000 2.06120582e-01 -9.95263331e-01 -1.22337191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5239 -2.5297 -3.1095 4.0426 -65.9369 -74.9426 -76.1954 0.6914 4.4900 -0.0906 6.4214 -2.5843 -3.8371 0.6914 4.4900 -0.0906 -5.0348 9.9693 14.3029 0.3118 8.5354 8.1437 5.4452 -3.4663 -0.8985 -0.1704 -3373.2772 -373.0798 -467.3258 21.3934 -17.6213 50.8857 13.8261 -30.5715 7.8717 -646.7048 -669.9317 -139.1213 6.7286 -5.2578 20.4721 0 -537.7980793 3.285E-9 1.047E-5 4.7741637,-1.9213464,-2.8528173,0.5140585,3.3382203,-0.0673501 C01 [X(C9H18N2O1)] 0.2061206 -0.9952633 -1.2233719 @ 0.000008035 0.000010767 -0.000012740 0.000023265 -0.000017435 0.000016499 -0.000036600 0.000028013 -0.000003268 0.000002905 0.000004161 0.000000763 -0.000015341 0.000007666 0.000009744 -0.000023844 -0.000005907 0.000000778 0.000000162 -0.000004198 -0.000019477 0.000018525 0.000003114 0.000020028 0.000007069 0.000010468 0.000018361 0.000006255 -0.000014640 -0.000017925 0.000003030 0.000007197 -0.000001992 -0.000013129 0.000001957 -0.000011134 -0.000002116 0.000006046 0.000002645 -0.000006231 0.000005585 -0.000003364 0.000000870 0.000008620 -0.000008902 0.000007707 0.000004236 0.000014101 0.000002159 0.000023147 0.000005800 -0.000000684 -0.000001070 0.000003991 0.000005670 -0.000004268 -0.000002583 -0.000004969 -0.000002879 0.000006263 -0.000001175 -0.000007506 -0.000002631 -0.000003246 -0.000002955 -0.000000778 0.000013980 -0.000005392 -0.000006816 0.000009476 -0.000016887 0.000004950 0.000000617 -0.000001783 -0.000006054 -0.000001797 -0.000003172 0.000004974 -0.000003855 0.000002000 0.000001640 0.000002945 -0.000016007 -0.000001939 -0.000001506 -0.000009009 -0.000008102 0.000001825 -0.000009867 -0.000002833 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,5,6,10,4,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,12.1/rA:30O1NNCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000280362 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,10,4,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,12.1/rA:30O1NNCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31368.inp" -scrdir="/scratch/" chk=000280362-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 000280362 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000301 0.000059 0.111057 0.024070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.938006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.2842025901 156 360 156 47 47 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,5,6,10,4,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,12.1/rA:30O1NNCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338601 0.000000 2.343374 2.358571 0.000000 2.842614 1.477804 3.738921 0.000000 3.352431 2.520557 4.479656 1.553381 0.000000 4.337465 2.482426 4.817678 1.549126 2.419696 0.000000 4.560833 3.094144 5.057520 2.456154 1.554480 2.499741 0.000000 5.119813 3.144116 5.339630 2.479466 2.488618 1.564596 1.569390 0.000000 1.273912 1.395137 1.398233 2.500292 3.263709 3.792544 4.115951 4.468192 0.000000 2.853033 3.739923 1.478944 5.002559 5.631312 6.205835 6.347368 6.767507 2.505513 0.000000 3.448692 4.472845 2.503167 5.634376 6.526029 6.769596 7.382971 7.601808 3.293376 1.548305 0.000000 4.249593 4.776967 2.467644 6.144899 6.641181 7.229462 7.099295 7.553422 3.736293 1.542068 2.564576 0.000000 2.601713 2.091766 3.994922 1.103429 2.208025 2.226463 3.425759 3.444559 2.660742 5.069001 5.455013 6.390218 0.000000 3.964511 3.439389 5.427039 2.176781 1.107595 2.785302 2.203571 2.975194 4.121883 6.505062 7.288085 7.606634 2.430909 0.000000 2.857270 2.702813 4.132810 2.209614 1.102208 3.401376 2.240516 3.439019 2.978823 5.089300 6.102501 6.059165 2.671252 1.784255 0.000000 4.663693 2.639401 4.755762 2.221093 3.404077 1.105428 3.411294 2.244946 3.941583 6.161695 6.568487 7.143698 2.737082 3.852148 4.282040 0.000000 4.898662 3.393795 5.721387 2.166523 2.813460 1.104924 3.066880 2.202055 4.581244 7.042567 7.498557 8.166546 2.424877 2.733517 3.860696 1.778302 0.000000 5.434221 4.173215 6.084200 3.397542 2.216912 3.321707 1.104221 2.232711 5.122972 7.317003 8.395056 8.033094 4.246693 2.432697 2.790425 4.291616 3.626193 0.000000 4.540696 3.069736 4.629420 2.957649 2.194519 3.195165 1.105693 2.212097 3.939561 5.882267 7.067555 6.429942 3.991323 3.077025 2.443662 3.905694 3.972146 1.775563 0.000000 5.480723 3.281835 5.213382 3.097913 3.292944 2.221101 2.217809 1.106419 4.608657 6.674624 7.546712 7.279635 4.126738 3.968396 4.081471 2.436243 3.052264 2.919125 2.351187 0.000000 6.100227 4.205238 6.437635 3.358469 3.210547 2.213101 2.227779 1.104442 5.528538 7.863241 8.666723 8.656491 4.184140 3.378647 4.221252 2.841400 2.371982 2.396150 2.996225 1.771056 0.000000 3.247281 1.020965 2.541031 2.156553 3.090027 2.586146 3.168859 2.951228 2.105870 4.018734 4.805081 4.795149 2.947731 4.071275 3.373871 2.492928 3.647023 4.269834 2.958124 2.742793 4.028925 0.000000 2.467113 3.939420 2.071033 4.995779 5.392980 6.363665 6.262662 6.900018 2.581229 1.105048 2.162664 2.179391 4.980113 6.180874 4.685219 6.498232 7.120052 7.143581 5.839690 6.951990 7.973379 4.418634 0.000000 3.248559 2.542243 1.021905 4.017597 4.857630 4.810078 5.165925 5.230964 2.107252 2.151893 2.993876 2.652003 4.429065 5.863006 4.673253 4.573425 5.798867 6.225138 4.665074 4.904323 6.319367 2.309561 2.969108 0.000000 4.199082 5.497850 3.458903 6.615928 7.410943 7.816594 8.320048 8.634253 4.240746 2.197763 1.106012 2.829232 6.382525 8.138237 6.887151 7.653959 8.518514 9.297453 7.974856 8.597649 9.702665 5.862817 2.512331 3.978467 0.000000 4.189784 4.711814 2.808167 5.958761 7.002030 6.896610 7.716116 7.738044 3.760628 2.202518 1.106955 2.828929 5.849876 7.809621 6.709930 6.523879 7.667015 8.775795 7.381819 7.558873 8.791518 4.848759 3.094179 2.922967 1.791823 0.000000 2.958181 4.193792 2.736383 5.144998 6.118161 6.308456 7.135043 7.309456 3.050586 2.185465 1.103424 3.515171 4.776475 6.758036 5.763345 6.138443 6.913055 8.133466 6.983051 7.390917 8.328884 4.699889 2.487090 3.356897 1.790798 1.797091 0.000000 4.406141 4.768968 2.718910 6.093109 6.359037 7.162960 6.667225 7.266624 3.853361 2.195301 3.526383 1.104408 6.483401 7.361098 5.714790 7.188635 8.135225 7.523971 5.884072 6.966756 8.353249 4.727688 2.517935 2.872101 3.830733 3.851197 4.358559 0.000000 4.903658 5.756333 3.428558 7.072634 7.529940 8.230318 8.077122 8.597219 4.605354 2.186109 2.798615 1.104382 7.222539 8.447704 6.867209 8.161468 9.129667 8.981054 7.416252 8.361855 9.700422 5.853160 2.538143 3.710040 2.611654 3.152041 3.808382 1.791638 0.000000 4.883460 4.993506 2.763617 6.442163 7.094683 7.343832 7.413952 7.666444 4.154024 2.200151 2.844369 1.108357 6.744245 8.100141 6.652425 7.102474 8.324198 8.396169 6.729628 7.259388 8.758268 4.818384 3.108134 2.542486 3.215961 2.659333 3.846779 1.795155 1.783143 0.000000 C9H18N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,7,8,5,6,10,4,9,3,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,12.1/rA:30O1NNCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1697387 0.3824133 0.3729249 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= 5886 NPrTT= 29226 LenC2= 5463 LenP2D= 18264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.04D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.446153053526 -537.383518207669 0.062634845857 -537.666230132239 -0.282711924570 -537.605500454436 0.060729677803 -537.757310445214 -0.151809990778 -537.797640645110 -0.040330199896 -537.798081460637 -0.000440815527 -537.798141536732 -0.000060076095 -537.798144762923 -0.000003226191 -537.798104588690 0.000040174233 -537.798104631635 -0.000000042945 -537.798104795822 -0.000000164187 -537.798104863624 -0.000000067802 -537.798104882731 -0.000000019106 -537.798104883418 -0.000000000687 -537.798104883467 -0.000000000049 -537.798104883491 -0.000000000025 -537.798104883 17 5.350282401405e+02 -2.721064114504e+03 9.139535668903e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931992. 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= 12246 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= 5.51D-15 1.08D-09 XBig12= 1.20D+02 5.14D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 2.94D+01 2.04D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 5.71D-02 2.55D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.72D-05 5.24D-04. 41 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.17D-09 2.86D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 2.84D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.119 -1.429 100.868 -1.809 -4.457 97.797 189.563 -4.147 169.855 -5.477 -25.144 167.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185.200S 2018-03-24T23:35:51.000+01:00 -18.70729 -14.00607 -14.00597 -10.00606 -9.93257 -9.92774 -9.89417 -9.89298 -9.88792 -9.88698 -9.87973 -9.87600 -0.93624 -0.83613 -0.82093 -0.74101 -0.69327 -0.63643 -0.63247 -0.61546 -0.55678 -0.52495 -0.51689 -0.50093 -0.49069 -0.43114 -0.42463 -0.41725 -0.39487 -0.38685 -0.37696 -0.36603 -0.34256 -0.33627 -0.33303 -0.32675 -0.30389 -0.30266 -0.29591 -0.29540 -0.29442 -0.29078 -0.28760 -0.27126 -0.20216 -0.19126 -0.19016 0.02294 0.04309 0.07747 0.09244 0.09829 0.10562 0.11064 0.11929 0.12005 0.12556 0.13327 0.13586 0.14138 0.15368 0.15573 0.16849 0.17404 0.18381 0.18704 0.18969 0.19449 0.19943 0.20856 0.21890 0.22580 0.23656 0.24995 0.26099 0.26573 0.27714 0.28041 0.28567 0.28794 0.29153 0.29715 0.30594 0.30855 0.32964 0.33405 0.34145 0.35034 0.35642 0.37118 0.38176 0.38817 0.40993 0.42370 0.42955 0.44727 0.45128 0.46015 0.47068 0.48209 0.48845 0.51912 0.52865 0.56820 0.59040 0.60598 0.61032 0.63658 0.70428 0.72742 0.78669 0.81763 0.82859 0.85009 0.85929 0.88760 0.92113 0.94569 0.95714 0.96806 0.97150 1.01902 1.03505 1.03922 1.04484 1.04681 1.06322 1.09534 1.10816 1.11986 1.12515 1.12992 1.14195 1.16004 1.16725 1.21959 1.25193 1.26202 1.29660 1.34415 1.46813 1.47437 1.52883 1.72756 22.40107 22.47845 22.52001 22.60720 22.61927 22.63402 22.64377 22.66211 22.68550 31.49384 31.53956 41.58379 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.317690 -0.431832 -0.422054 -0.056763 -0.426954 -0.512230 -0.439371 -0.439221 0.306801 -0.022663 -0.668931 -0.705574 0.269712 0.198999 0.256285 0.225262 0.220881 0.215974 0.217221 0.209422 0.223066 0.282480 0.247188 0.270795 0.207091 0.191080 0.252473 0.232402 0.220363 0.195788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.317690 -0.149352 -0.151260 0.212949 0.028330 -0.066087 -0.006175 -0.006734 0.306801 0.224524 -0.018287 -0.057021 0.00000 2.05139574e-01 1.12142453e+00 -1.10922866e+00 1.42118998e+02 -1.42941431e+00 1.00868233e+02 -1.80908923e+00 -4.45698201e+00 9.77971614e+01 -8.6709 0.0007 0.0008 0.0008 6.7983 19.6483 27.6672 41.7303 50.2376 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 27.4605 40.8974 49.7596 62.6964 85.7318 98.3943 169.7020 215.3079 231.4452 252.9499 261.3591 272.6126 346.0839 390.4994 407.4090 439.2350 482.7932 491.1466 624.5562 670.7343 713.7569 722.5377 788.5540 808.5746 832.9985 879.0534 886.2475 897.9781 915.7333 921.6443 939.8392 952.5898 998.5250 1019.0050 1061.2111 1080.8564 1083.2183 1140.9866 1144.5540 1154.6348 1177.5560 1188.0006 1206.5227 1222.9857 1228.4618 1258.7815 1284.9862 1290.8638 1305.6845 1312.6919 1318.4644 1343.4762 1359.5644 1372.6733 1390.3322 1442.3578 1461.9050 1463.2937 1467.7641 1472.5805 1473.6139 1478.1100 1485.4890 1489.3590 1497.7837 1618.1660 2970.6745 2975.2092 2990.3504 2997.8875 3003.6643 3013.1179 3029.7847 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