Gaussian 09 GINC-KIMIK2068 CBGUSER 000225959 EM64L-G09RevD.01 9-Dec-2017 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 166.11249999999995 0 1 AuxInfo=1/0/N:11,13,9,7,8,10,4,12,5,6,3,2,1/CRV:8.3,12.1/rA:32OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s3s5;s4;s1s2;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30727.inp" -scrdir="/scratch/" chk=000225959.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 000225959 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 6 12 12 10 28 29 5 6 11 14 7 10 15 8 16 9 17 18 9 19 20 21 22 23 24 25 26 27 13 30 31 32 1.478 1.3717 1.2097 1.4935 1.0156 1.0156 1.5518 1.5438 1.5313 1.1178 1.5407 1.5471 1.1172 1.5295 1.1122 1.5313 1.1094 1.1064 1.5314 1.1087 1.1061 1.1067 1.1074 1.1134 1.1129 1.0962 1.097 1.0966 1.4904 1.1013 1.1014 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 10 10 28 5 5 5 6 6 11 4 4 4 7 7 10 1 1 1 4 4 8 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 3 3 3 5 5 23 4 4 4 25 25 26 1 1 2 12 12 12 30 30 31 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 28 29 29 6 11 14 11 14 14 7 10 15 10 15 15 4 8 16 8 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 2 13 13 30 31 32 31 32 32 118.8429 110.6308 110.0617 106.9511 109.5674 111.7209 109.0766 109.5236 107.9974 108.8753 110.8428 110.4138 108.2943 109.8174 108.5775 108.8372 105.3585 103.6881 108.8402 114.0197 112.0369 112.1868 111.6549 109.1698 110.0799 110.3352 110.0696 105.3389 110.1949 109.6148 109.9832 110.5346 110.8251 105.5916 110.8331 109.948 110.1979 109.8095 110.1326 105.8 110.2733 112.8612 107.5412 109.7198 109.9053 106.4247 111.6061 110.8526 112.0675 107.4089 107.5654 107.0979 122.3568 109.0521 128.591 110.6103 112.3965 110.737 107.788 107.1046 107.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 6 6 28 28 28 29 29 29 6 6 6 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 10 10 10 15 15 15 4 4 4 7 7 7 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 12 6 6 6 12 12 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 4 8 16 2 13 5 23 24 5 23 24 7 10 15 7 10 15 7 10 15 1 8 16 1 8 16 1 8 16 25 26 27 25 26 27 25 26 27 9 17 18 9 17 18 9 17 18 3 23 24 3 23 24 3 23 24 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 30 31 32 30 31 32 -115.7155 124.1944 4.6055 0.2217 -179.6806 -57.3048 65.7955 -177.1335 -175.2838 -52.1835 64.8875 53.7258 175.6478 -65.2808 175.2854 -62.7927 56.2787 -64.3011 57.6208 176.6922 -167.0699 -54.0488 74.7359 70.0582 -176.9207 -48.136 -48.3726 64.6485 -166.5668 59.0077 178.6917 -61.7107 -179.4075 -59.7234 59.8741 -61.5235 58.1606 177.7581 -57.0803 -179.3482 65.4844 -179.3505 58.3815 -56.7859 61.7555 -60.5124 -175.6798 170.9923 46.0773 -70.6181 -66.483 168.602 51.9066 52.2511 -72.6639 170.6407 169.0628 47.2019 -68.4693 55.0474 -66.8134 177.5153 -73.6615 164.4777 48.8065 57.7751 179.3661 -64.392 179.3716 -59.0374 57.2044 -64.7954 56.7956 173.0374 -55.4516 -177.1239 66.7537 65.8626 -55.8097 -171.9321 -177.4226 60.9051 -55.2173 118.4456 -2.0849 -122.9746 -61.4489 178.0207 57.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6390 LenP2D= 21598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.40D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00158 0.00182 0.00300 0.00476 0.00482 0.00520 0.00568 0.01764 0.01888 0.02035 0.02225 0.03525 0.03620 0.03861 0.04194 0.04265 0.04405 0.04582 0.04719 0.04779 0.04906 0.05114 0.05412 0.05477 0.05548 0.05562 0.05629 0.06063 0.06188 0.06825 0.07301 0.07865 0.07920 0.08019 0.08175 0.09052 0.09436 0.10826 0.12598 0.12687 0.14533 0.15434 0.15742 0.15920 0.15991 0.16049 0.16065 0.16185 0.16560 0.16724 0.17340 0.18571 0.19884 0.22784 0.24313 0.25627 0.26554 0.27244 0.27752 0.28492 0.29174 0.29238 0.29667 0.30284 0.31103 0.31811 0.31968 0.32209 0.32335 0.32446 0.32734 0.32782 0.32816 0.32927 0.32973 0.33001 0.33162 0.33327 0.33613 0.33721 0.33971 0.34148 0.34276 0.34806 0.37348 0.45050 0.45270 0.48984 0.91678 RFO step: Lambda=-5.14039253D-08. 1 2 3 0.00249079 0.00001189 0.00000000 0.00001155 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.84870 2.63891 2.36880 2.79826 1.93855 1.93574 2.95641 2.92270 2.92365 2.10081 2.92721 2.93030 2.10868 2.90418 2.09529 2.91504 2.08673 2.10012 2.92170 2.09404 2.08864 2.09100 2.09675 2.10415 2.09456 2.08559 2.08533 2.09335 2.86281 2.08917 2.08133 2.07941 2.04481 1.97843 1.99389 1.94735 1.90139 1.98008 1.88387 1.92264 1.87211 1.90034 1.94109 1.96144 1.86887 1.92909 1.88280 1.87665 1.85919 1.89075 1.87269 1.99234 1.92675 1.91720 1.95313 1.89520 1.89676 1.94705 1.90546 1.86348 1.92403 1.89708 1.90885 1.91324 1.93723 1.88252 1.92938 1.92946 1.91409 1.91509 1.91254 1.86208 1.93742 1.96896 1.88149 1.91197 1.89463 1.86640 1.95546 1.92384 1.93440 1.87800 1.88314 1.88659 2.15828 1.92850 2.19629 1.90852 1.93714 1.91464 1.88096 1.89177 1.92986 -2.64587 1.48666 -0.58228 0.04015 -3.08589 -1.17374 0.97983 3.03652 2.85230 -1.27732 0.77937 0.94205 3.11533 -1.11096 3.09047 -1.01944 1.03746 -1.08535 1.08793 -3.13836 -3.04506 -0.95921 1.21043 1.05573 3.14157 -0.97197 -1.01013 1.07571 -3.03784 1.18538 -3.00704 -0.91916 -2.96111 -0.87035 1.21754 -0.91267 1.17809 -3.01721 -0.98998 3.13639 1.11556 3.10180 0.94498 -1.07585 1.05456 -1.10225 -3.12308 3.03965 0.85373 -1.17853 -1.06365 3.03361 1.00135 0.98737 -1.19855 3.05237 3.04647 0.94910 -1.10214 0.97850 -1.11887 3.11308 -1.19624 2.98958 0.93834 0.99087 3.11492 -1.11982 3.11821 -1.04092 1.00753 -1.10960 1.01445 3.06290 -0.96169 -3.09419 1.14992 1.12592 -1.00659 -3.04567 -3.07946 1.07122 -0.96786 1.46221 -0.61063 -2.74849 -1.66341 2.54693 0.40908 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -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 0.00000 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 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00006 -0.00003 -0.00002 0.00004 0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00011 -0.00008 -0.00003 0.00003 0.00002 0.00000 0.00008 -0.00001 -0.00002 0.00001 -0.00006 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00007 -0.00007 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00018 0.00019 0.00018 -0.00022 0.00006 -0.00045 0.00061 -0.00017 -0.00049 -0.00047 -0.00051 0.00003 -0.00028 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00014 -0.00016 -0.00017 -0.00008 -0.00010 -0.00011 -0.00010 -0.00012 -0.00013 0.00023 0.00021 0.00026 0.00019 0.00017 0.00022 0.00021 0.00020 0.00024 0.00015 0.00012 0.00014 0.00025 0.00022 0.00024 0.00018 0.00016 0.00018 0.00008 0.00009 0.00010 0.00012 0.00014 0.00014 0.00010 0.00012 0.00012 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 0.00005 -0.00017 -0.00021 -0.00015 -0.00014 -0.00017 -0.00011 -0.00016 -0.00019 -0.00013 -0.00001 -0.00004 -0.00006 0.00001 -0.00003 -0.00005 -0.00002 -0.00006 -0.00008 0.00001 0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00959 -0.00902 -0.00870 -0.00991 -0.00934 -0.00902 0.00001 0.00004 0.00000 -0.00004 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00006 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00006 -0.00001 0.00001 0.00004 -0.00001 0.00035 0.00034 0.00035 -0.00013 -0.00009 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 0.00005 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00018 -0.00015 -0.00020 -0.00015 -0.00012 -0.00016 -0.00016 -0.00012 -0.00017 -0.00015 -0.00012 -0.00014 -0.00021 -0.00019 -0.00021 -0.00019 -0.00017 -0.00018 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00010 -0.00012 -0.00012 -0.00011 -0.00013 -0.00014 -0.00011 -0.00013 -0.00014 0.00014 0.00017 0.00014 0.00013 0.00016 0.00012 0.00017 0.00020 0.00016 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00004 -0.00004 -0.00057 -0.00057 -0.00051 -0.00053 -0.00053 -0.00047 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00012 -0.00009 0.00003 0.00002 0.00002 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00022 0.00020 0.00021 -0.00027 0.00005 -0.00044 0.00065 -0.00018 -0.00014 -0.00013 -0.00017 -0.00010 -0.00037 -0.00007 -0.00006 -0.00007 -0.00014 -0.00013 -0.00014 -0.00009 -0.00011 -0.00011 -0.00009 -0.00011 -0.00011 -0.00008 -0.00011 -0.00011 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 0.00000 0.00000 0.00000 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00009 0.00008 0.00009 0.00013 0.00011 0.00013 0.00011 0.00010 0.00011 -0.00011 -0.00011 -0.00009 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.01016 -0.00959 -0.00922 -0.01044 -0.00986 -0.00949 2.84865 2.63892 2.36878 2.79827 1.93855 1.93574 2.95641 2.92269 2.92366 2.10080 2.92721 2.93031 2.10868 2.90419 2.09529 2.91504 2.08673 2.10012 2.92168 2.09404 2.08864 2.09100 2.09675 2.10415 2.09456 2.08559 2.08534 2.09335 2.86278 2.08914 2.08145 2.07933 2.04484 1.97846 1.99391 1.94737 1.90144 1.98007 1.88388 1.92262 1.87208 1.90035 1.94111 1.96140 1.86887 1.92909 1.88281 1.87667 1.85915 1.89079 1.87270 1.99233 1.92673 1.91721 1.95315 1.89521 1.89676 1.94704 1.90545 1.86347 1.92404 1.89705 1.90884 1.91325 1.93724 1.88252 1.92938 1.92946 1.91408 1.91510 1.91256 1.86206 1.93744 1.96894 1.88150 1.91198 1.89461 1.86640 1.95547 1.92384 1.93441 1.87799 1.88314 1.88658 2.15830 1.92828 2.19649 1.90873 1.93687 1.91469 1.88053 1.89242 1.92969 -2.64601 1.48653 -0.58245 0.04004 -3.08626 -1.17381 0.97977 3.03645 2.85216 -1.27745 0.77923 0.94196 3.11521 -1.11108 3.09038 -1.01955 1.03735 -1.08543 1.08783 -3.13846 -3.04501 -0.95915 1.21049 1.05576 -3.14156 -0.97192 -1.01008 1.07578 -3.03776 1.18538 -3.00705 -0.91916 -2.96107 -0.87032 1.21757 -0.91268 1.17808 -3.01722 -0.98989 3.13647 1.11565 3.10193 0.94510 -1.07572 1.05467 -1.10216 -3.12297 3.03955 0.85363 -1.17863 -1.06376 3.03351 1.00125 0.98727 -1.19865 3.05228 3.04644 0.94906 -1.10215 0.97850 -1.11888 3.11309 -1.19623 2.98958 0.93837 0.99084 3.11489 -1.11986 3.11820 -1.04093 1.00750 -1.10963 1.01442 3.06285 -0.96170 -3.09421 1.14990 1.12588 -1.00662 -3.04570 -3.07948 1.07120 -0.96787 1.45205 -0.62022 -2.75770 -1.67385 2.53707 0.39959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.015626 0.002491 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.373595e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 6 12 12 10 28 29 5 6 11 14 7 10 15 8 16 9 17 18 9 19 20 21 22 23 24 25 26 27 13 30 31 32 1.5075 1.3965 1.2535 1.4808 1.0258 1.0243 1.5645 1.5466 1.5471 1.1117 1.549 1.5507 1.1159 1.5368 1.1088 1.5426 1.1042 1.1113 1.5461 1.1081 1.1053 1.1065 1.1096 1.1135 1.1084 1.1036 1.1035 1.1078 1.5149 1.1055 1.1014 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 10 10 28 5 5 5 6 6 11 4 4 4 7 7 10 1 1 1 4 4 8 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 3 3 3 5 5 23 4 4 4 25 25 26 1 1 2 12 12 12 30 30 31 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 28 29 29 6 11 14 11 14 14 7 10 15 10 15 15 4 8 16 8 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 2 13 13 30 31 32 31 32 32 117.159 113.3559 114.2413 111.5752 108.9419 113.45 107.938 110.1594 107.2641 108.8815 111.2162 112.3822 107.0781 110.529 107.8767 107.5243 106.5235 108.3321 107.2973 114.1526 110.3944 109.8472 111.9062 108.587 108.6765 111.5575 109.1749 106.7697 110.2386 108.6947 109.3693 109.6204 110.9949 107.8607 110.5454 110.5502 109.669 109.7266 109.5807 106.6891 111.0059 112.8129 107.8017 109.5477 108.5545 106.9371 112.0397 110.228 110.8332 107.6013 107.8961 108.0934 123.6603 110.4948 125.8382 109.35 110.9902 109.7006 107.7714 108.3904 110.5731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 12 6 6 28 28 28 29 29 29 6 6 6 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 10 10 10 15 15 15 4 4 4 7 7 7 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 6 6 6 12 12 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 4 8 16 2 13 5 23 24 5 23 24 7 10 15 7 10 15 7 10 15 1 8 16 1 8 16 1 8 16 25 26 27 25 26 27 25 26 27 9 17 18 9 17 18 9 17 18 3 23 24 3 23 24 3 23 24 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 30 31 32 30 31 -151.5974 85.1791 -33.3621 2.3002 -176.8084 -67.2503 56.1399 173.9796 163.4247 -73.1851 44.6546 53.9755 178.4952 -63.6534 177.0709 -58.4094 59.4421 -62.1858 62.3339 -179.8147 -174.4688 -54.9587 69.3525 60.4887 -180.0012 -55.69 -57.8764 61.6337 -174.0551 67.9173 -172.2909 -52.6638 -169.6591 -49.8674 69.7598 -52.2923 67.4995 -172.8734 -56.7214 179.702 63.917 177.7202 54.1436 -61.6414 60.4221 -63.1545 -178.9395 174.1594 48.9153 -67.525 -60.9426 173.8133 57.373 56.5724 -68.6717 174.888 174.5498 54.3794 -63.1478 56.0641 -64.1063 178.3664 -68.5392 171.2904 53.7631 56.7726 178.4717 -64.1608 178.6603 -59.6406 57.727 -63.5756 58.1234 175.491 -55.1005 -177.284 65.8853 64.5104 -57.6731 -174.5038 -176.4399 61.3766 -55.4541 83.7784 -34.9867 -157.4768 -95.3064 145.9285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,13,9,7,8,10,4,12,5,6,3,2,1/CRV:8.3,12.1/rA:32OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s3s5;s4;s1s2;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262932 0.000000 6.219854 7.289562 0.000000 2.403460 3.755856 3.859181 0.000000 3.776059 4.939992 2.495067 1.551804 0.000000 1.478041 2.745696 5.022785 1.543798 2.529053 0.000000 4.174286 5.615304 3.022459 2.546193 1.540672 2.925679 0.000000 2.365154 3.846122 5.313279 2.577798 2.984357 1.529517 2.521512 0.000000 3.738868 4.989098 4.418955 2.991599 2.541591 2.510339 1.531289 1.531400 0.000000 4.929122 6.154270 1.493526 2.544868 1.547090 3.902368 2.526524 4.401293 3.899323 0.000000 2.949434 3.558350 4.340379 1.531315 2.551841 2.511640 3.910369 3.903098 4.377731 3.050514 0.000000 1.371680 1.209668 7.217728 3.421628 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 1.13237 0.85928 0.94872 0.89646 1.02729 1.20921 1.20037 0.19238 0.42481 0.38232 1.13244 0.85925 0.97137 0.83599 1.26939 1.06813 1.07888 0.42760 0.38061 0.20112 1.15942 0.83099 0.84605 0.79173 0.92406 1.16327 0.96485 0.18720 0.48479 0.18431 1.17432 0.81407 0.72307 0.56965 0.86080 0.86025 0.90275 0.03623 0.02064 0.11981 1.17434 0.81407 0.72337 0.56145 0.85767 0.86819 0.88930 0.03577 -0.00265 0.11887 1.17446 0.81392 0.74399 0.57825 0.74511 0.88590 0.91205 0.00484 0.04266 0.16538 1.17427 0.81420 0.72168 0.63414 0.90618 0.86145 0.90097 0.14041 0.09288 0.18858 1.17426 0.81419 0.72433 0.62485 0.89461 0.86793 0.91265 0.13113 0.11950 0.18789 1.17427 0.81424 0.72144 0.62434 0.85840 0.90158 0.90856 0.05677 0.16509 0.19228 1.17435 0.81419 0.72829 0.66305 0.80577 0.90647 0.90334 0.07568 0.20595 0.21071 1.17420 0.81425 0.72399 0.71271 0.92836 0.88666 0.91364 0.23161 0.16871 0.21772 1.17457 0.81403 0.81299 0.18429 0.84334 0.74939 0.88525 0.06288 0.13540 0.05343 1.17414 0.81433 0.72740 0.70549 0.90945 0.93241 0.91755 0.18833 0.21575 0.19977 0.51040 0.26645 0.51351 0.29195 0.50822 0.22277 0.51029 0.24792 0.51428 0.29797 0.51098 0.27409 0.51461 0.27424 0.51494 0.27834 0.51449 0.28457 0.51872 0.28493 0.51429 0.27519 0.51648 0.26979 0.51464 0.25388 0.51373 0.26441 0.51120 0.23653 0.51282 0.22341 0.50440 0.24996 0.50630 0.23657 0.50483 0.25185 -0.8944 0.9854 1.1394 1.7519 -78.5783 -77.7502 -82.0152 -6.3272 9.9596 1.8213 0.8696 1.6977 -2.5673 -6.3272 9.9596 1.8213 46.0440 -6.6504 -3.1709 9.3736 36.8439 11.5664 -12.0890 -4.9783 -0.0321 8.0948 -2769.8540 -880.1744 -277.2067 -264.3365 115.6742 -99.5936 27.4244 -7.0579 30.3912 -598.6138 -546.6534 -198.9929 27.8462 -9.0842 -45.5190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,13,9,7,8,10,4,12,5,6,3,2,1/CRV:8.3,12.1/rA:32OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s3s5;s4;s1s2;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337057 0.000000 6.295457 7.628126 0.000000 2.447591 4.194469 3.892250 0.000000 3.834289 5.195474 2.498680 1.564465 0.000000 1.507467 2.795659 5.029268 1.546626 2.531893 0.000000 4.288787 5.507796 2.992701 2.569236 1.549012 2.939728 0.000000 2.468119 3.348103 5.310163 2.588238 2.995539 1.536825 2.538494 0.000000 3.842654 4.537985 4.398425 3.020677 2.561625 2.529065 1.542571 1.546098 0.000000 5.032374 6.609589 1.480777 2.588354 1.550650 3.930518 2.547275 4.440859 3.928154 0.000000 2.902229 4.472527 4.425819 1.547128 2.601455 2.536721 3.962957 3.935182 4.442597 3.100725 0.000000 1.396452 1.253513 7.447737 3.696543 4.967588 2.478777 5.359244 3.205473 4.608845 6.261958 3.934937 0.000000 2.393009 2.467796 8.662702 4.790511 6.211287 3.801500 6.624640 4.455115 5.948382 7.371691 4.835543 1.514932 0.000000 2.626472 4.741615 4.214002 1.111699 2.180536 2.156032 2.804772 2.820594 3.385273 2.828925 2.177766 4.013329 4.864314 0.000000 4.150149 5.048059 2.695672 2.172110 1.115864 2.761346 2.169281 3.347653 2.786047 2.166033 2.811081 5.061664 6.419995 3.083175 0.000000 2.120330 2.424099 5.222197 2.194686 2.853588 1.108781 3.402241 2.179057 2.842230 4.287442 2.751361 2.567253 4.036061 3.085901 2.625778 0.000000 5.355142 6.414913 2.570663 3.515991 2.170074 3.951057 1.104247 3.511166 2.202419 2.720401 4.762534 6.376315 7.686913 3.797780 2.500557 4.244499 0.000000 4.430024 5.967492 3.379327 2.826894 2.176470 3.332684 1.111337 2.801557 2.177323 2.785828 4.274951 5.618534 6.716520 2.605353 3.085926 4.061712 1.778365 0.000000 2.645458 3.988331 5.599839 2.859083 3.404414 2.163666 2.815612 1.108117 2.183787 4.637924 4.260997 3.547780 4.513867 2.640214 4.036295 3.082123 3.828978 2.622325 0.000000 2.727564 2.836910 6.294497 3.528884 3.991224 2.170283 3.506293 1.105261 2.199210 5.486123 4.706019 2.965291 4.200199 3.818984 4.154693 2.467169 4.369203 3.823097 1.789078 0.000000 4.642251 5.224453 5.037743 4.024877 3.522864 3.488972 2.191393 2.183956 1.106510 4.733850 5.498316 5.324608 6.583726 4.208784 3.800876 3.845816 2.552039 2.509642 2.502675 2.545941 0.000000 4.210325 4.416634 4.534924 3.431687 2.840415 2.817935 2.182387 2.184345 1.109554 4.244811 4.630115 4.760079 6.212492 4.071371 2.606855 2.680812 2.528062 3.095694 3.098204 2.507700 1.777816 0.000000 5.114588 6.704811 2.170501 2.746565 2.190832 4.198988 3.509296 5.030899 4.743024 1.113470 2.651971 6.305930 7.325972 3.064774 2.554427 4.459294 3.770864 3.766047 5.263747 6.038018 5.649712 4.965681 0.000000 5.191607 7.026543 2.103520 2.877495 2.174138 4.256509 2.747805 4.601433 4.199713 1.108394 3.540951 6.522316 7.499051 2.670431 3.078702 4.848470 3.004795 2.522740 4.530363 5.699551 4.862052 4.760437 1.785338 0.000000 3.833670 5.555329 4.205946 2.212034 2.945975 3.506880 4.368364 4.778509 5.144387 2.861370 1.103645 4.938254 5.694208 2.494759 3.294463 3.813101 5.057239 4.539558 4.960554 5.647382 6.159971 5.408615 2.130795 3.174355 0.000000 2.456977 4.059586 5.507296 2.189050 3.547730 2.702229 4.749822 4.168902 5.001517 4.141394 1.103510 3.338990 3.985892 2.565521 3.774326 2.953741 5.653080 4.965943 4.407624 4.784295 6.020128 5.226681 3.691867 4.443425 1.781101 0.000000 3.437770 4.456739 4.448692 2.199947 2.811022 2.874202 4.243930 4.294546 4.623077 3.368399 1.107752 4.204169 5.244015 3.103795 2.566402 2.644891 4.900446 4.797544 4.854099 4.951176 5.725178 4.543417 2.852552 4.084413 1.787879 1.790009 0.000000 6.549728 7.623866 1.025836 4.217280 2.810313 5.227105 3.447235 5.608987 4.649113 2.109373 4.571606 7.583040 8.868726 4.759993 2.578735 5.201755 2.965679 4.075375 6.073522 6.504120 5.350075 4.537488 2.498368 2.988975 4.438348 5.673135 4.340198 0.000000 7.118235 8.576968 1.024348 4.686583 3.405529 5.925788 3.821699 6.191936 5.293700 2.118384 5.128315 8.326015 9.476791 4.852817 3.697696 6.186498 3.345106 3.999403 6.370520 7.208641 5.849098 5.503725 2.610445 2.366921 4.722639 6.191503 5.221922 1.695417 0.000000 2.849744 3.025865 9.095968 5.259612 6.632895 4.212704 6.820315 4.515727 6.056038 7.817676 5.553249 2.151072 1.105544 5.167165 6.950455 4.608605 7.894121 6.787222 4.377867 4.166049 6.528434 6.440568 7.892275 7.829567 6.380251 4.773574 6.064784 9.385411 9.892332 0.000000 2.513303 3.287660 8.533085 4.655799 6.179391 4.001695 6.753771 4.852404 6.317172 7.157123 4.484916 2.168744 1.101392 4.604681 6.481812 4.359875 7.833388 6.757607 4.794397 4.829357 7.022825 6.663217 6.995565 7.212411 5.191312 3.510272 5.022489 8.790503 9.273299 1.782858 0.000000 3.305672 2.652827 9.470123 5.645955 7.025980 4.599699 7.491546 5.288317 6.732571 8.214381 5.538755 2.151688 1.100379 5.840317 7.102515 4.612733 8.521563 7.677052 5.472258 4.900962 7.374586 6.859446 8.109539 8.429162 6.422947 4.656246 5.785405 9.588850 10.314305 1.789038 1.809878 0.000000 1.5599848 0.4023684 0.3468307 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6357 LenP2D= 21419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.54D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.521691034108 -596.648158949898 -0.126467915790 -596.763170273279 -0.115011323381 -595.853407716845 0.909762556434 -596.775683160811 -0.922275443965 -596.879083794496 -0.103400633685 -596.881465478407 -0.002381683911 -596.881712559384 -0.000247080977 -596.881740627473 -0.000028068090 -596.882074913659 -0.000334286186 -596.882074708386 0.000000205273 -596.882075178220 -0.000000469834 -596.882075417046 -0.000000238826 -596.882075449063 -0.000000032017 -596.882075449961 -0.000000000898 -596.882075450030 -0.000000000069 -596.882075450040 -0.000000000010 -596.882075450 17 5.943902772440e+02 -3.128561160292e+03 1.069033281155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.51871028e-01 3.87678372e-01 4.48281633e-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 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004001976 -0.000908667 0.015460378 0.009930308 0.005063088 -0.068716619 0.007587311 0.001639689 0.007584282 -0.001942285 -0.002677113 -0.005652721 -0.005590121 0.002375594 0.009470688 -0.001443566 -0.003373693 0.008773689 -0.009371791 -0.005399275 -0.005783181 0.001108783 -0.005823685 -0.001738216 -0.001819632 -0.009828334 0.001448083 -0.004336726 -0.001252417 -0.001605318 0.003313246 0.006026164 0.002369484 -0.001889577 -0.001586119 0.049036240 0.014974510 0.005892749 0.011958842 -0.000228997 -0.002830276 -0.004561726 -0.000093807 0.000776535 0.001860402 -0.002900371 0.000329006 0.003213036 0.001569457 0.001983091 0.000263071 0.002326342 0.001872842 0.002312167 -0.002144918 0.002739403 -0.000825193 0.000985986 0.000843754 -0.001746997 0.000192578 -0.000547362 0.000207252 -0.000192895 0.001343620 -0.001672365 -0.001775138 -0.000643620 -0.001099679 0.002017660 -0.001573914 -0.002966857 -0.001356685 0.004242287 0.001489888 0.004043935 0.002494191 0.001682859 -0.000283825 -0.002273569 -0.006318705 0.003125778 -0.003411104 -0.013919066 -0.012218216 0.004399665 0.006761318 0.001863313 -0.000746991 -0.002519350 -0.002377110 -0.001002218 -0.002126341 0.000928431 0.001856681 -0.002639346 0.068716619 0.009857851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.892767775688 -596.892775768136 -0.000007992447 -596.892775700781 0.000000067355 -596.892775774413 -0.000000073632 -596.892775774533 -0.000000000120 -596.892775774552 -0.000000000019 -596.892775774570 -0.000000000017 -596.892775775 7 5.938713556018e+02 -3.105661718606e+03 1.057985949364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794466 -18.751696 -13.970637 -10.023106 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57.387915 57.398342 57.380089 57.383173 57.385337 57.390445 80.073145 105.845854 105.845947 5.938713556018D+02 PT4846.400S Sat Dec 9 05:18:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.273206 -0.224777 -0.536676 -0.081580 -0.040375 -0.066568 -0.434748 -0.451339 -0.416959 -0.487803 -0.771851 0.284443 -0.784634 0.223156 0.194536 0.269016 0.241788 0.187746 0.214932 0.211149 0.206725 0.200943 0.196351 0.210514 0.213729 0.231483 0.221866 0.252279 0.263772 0.245641 0.257123 0.243326 0.00000 -9.91651 -9.90349 -9.90270 -9.89769 -9.88849 -9.88760 -9.87844 -9.87741 -0.99607 -0.92007 -0.79764 -0.75545 -0.69211 -0.69015 -0.66122 -0.61323 -0.58570 -0.54629 -0.52115 -0.49975 -0.48889 -0.43997 -0.42849 -0.41712 -0.41126 -0.40614 -0.39786 -0.38755 -0.38113 -0.36149 -0.35908 -0.35131 -0.34323 -0.32965 -0.32345 -0.32101 -0.31412 -0.30132 -0.28667 -0.28395 -0.27110 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 1.13242 0.85926 0.94934 0.91382 0.98399 1.22597 1.20138 0.16169 0.45380 0.40346 1.13253 0.85917 0.97537 0.85859 1.30171 1.03384 1.04107 0.44630 0.34888 0.25607 1.15931 0.83120 0.83150 0.76983 0.91540 1.21668 0.94278 0.17436 0.56778 0.16455 1.17433 0.81405 0.72132 0.58507 0.85505 0.85693 0.90411 0.04059 0.01364 0.12768 1.17436 0.81407 0.72411 0.55768 0.85149 0.86433 0.88910 0.01162 0.00355 0.12417 1.17450 0.81394 0.74488 0.57101 0.73853 0.87423 0.91341 -0.00848 0.03581 0.14640 1.17428 0.81421 0.72186 0.63784 0.90398 0.85803 0.89956 0.13470 0.09631 0.19024 1.17427 0.81419 0.72430 0.62943 0.90006 0.85878 0.91109 0.14601 0.10404 0.18236 1.17429 0.81424 0.72141 0.63486 0.85072 0.90033 0.90604 0.05650 0.16590 0.18788 1.17435 0.81422 0.72824 0.65673 0.81304 0.90292 0.90259 0.07658 0.20867 0.20550 1.17423 0.81429 0.72260 0.71912 0.92964 0.87377 0.90729 0.24926 0.16166 0.22241 1.17469 0.81404 0.81278 0.22317 0.83510 0.75926 0.82978 0.05444 0.12906 0.07789 1.17417 0.81432 0.72703 0.71530 0.89757 0.92421 0.92229 0.17955 0.20690 0.20384 0.51340 0.27749 0.51431 0.30209 0.51152 0.25026 0.51030 0.24263 0.51278 0.30976 0.51157 0.28475 0.51336 0.25663 0.51443 0.27971 0.51310 0.28639 0.51808 0.27217 0.51564 0.27977 0.51289 0.27197 0.50912 0.24946 0.51000 0.28317 0.50291 0.23840 0.50353 0.22082 0.50270 0.25063 0.50538 0.24927 0.50519 0.25070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285120 -0.253543 -0.573392 -0.092772 -0.014479 -0.004233 -0.431014 -0.444516 -0.412159 -0.482824 -0.774270 0.289786 -0.765195 0.209103 0.183605 0.238215 0.247064 0.177463 0.203683 0.230019 0.205862 0.200510 0.209748 0.204590 0.215136 0.241417 0.206825 0.258694 0.275656 0.246670 0.245355 0.244115 0.00000 -7.11675770e-01 6.27539678e-01 5.20658568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8089 1.5950 1.3234 2.7509 -74.6358 -79.9404 -80.9857 -1.8467 8.8439 -1.7399 3.8849 -1.4198 -2.4650 -1.8467 8.8439 -1.7399 -0.2224 -2.8173 -7.4892 11.4361 44.3566 20.3278 -11.5153 1.5656 -0.5950 -3.3394 -2786.3488 -852.5836 -250.6670 -116.1348 89.0946 -41.4443 -7.1636 -16.0332 -15.2075 -673.3927 -563.3901 -186.1915 -21.6866 -12.8773 -15.7679 0 -596.8927758 4.239E-9 6.941E-6 2.888295,-1.0555961,-1.8326988,-1.3729624,6.5751886,-1.2935729 C01 [X(C10H19N1O2)] -0.7116758 0.6275397 0.5206586 @ 0.000005497 0.000003954 -0.000003332 -0.000004100 0.000000535 0.000000765 -0.000002048 -0.000003612 -0.000000163 0.000003866 0.000001425 0.000001126 -0.000001899 -0.000005524 0.000000635 0.000010728 0.000000046 0.000009664 0.000002607 -0.000002153 -0.000000389 -0.000004123 -0.000002098 -0.000000983 0.000005787 -0.000001013 0.000001065 0.000003297 -0.000004648 0.000004241 -0.000002887 -0.000001158 -0.000000569 -0.000002045 0.000016925 -0.000012270 0.000001194 0.000029870 -0.000038213 0.000000118 -0.000002387 -0.000002337 -0.000000754 -0.000001629 0.000000838 0.000001450 0.000004751 0.000000320 0.000002821 -0.000005188 0.000000545 0.000001227 -0.000003052 -0.000000886 0.000004021 0.000002108 -0.000000775 0.000003917 0.000001435 -0.000002015 0.000004700 -0.000001671 -0.000001030 0.000001926 -0.000000835 -0.000001298 -0.000003439 -0.000004599 0.000000858 0.000001229 -0.000003796 0.000001923 -0.000004298 -0.000000437 0.000002090 -0.000001701 0.000002733 0.000000087 -0.000003273 0.000001483 0.000000599 -0.000002049 -0.000005395 -0.000003377 -0.000004058 -0.000006610 0.000002619 -0.000008925 0.000006001 0.000021638 -0.000003640 -0.000003124 0.000012048 -0.000005145 -0.000012335 0.000006577 166.11249999999995 AuxInfo=1/0/N:11,13,9,7,8,10,4,12,5,6,3,2,1/CRV:8.3,12.1/rA:32OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s3s5;s4;s1s2;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225959 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:11,13,9,7,8,10,4,12,5,6,3,2,1/CRV:8.3,12.1/rA:32OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s3s5;s4;s1s2;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31998.inp" -scrdir="/scratch/" chk=000225959-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225959 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000198 0.000040 0.029160 0.007978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.757246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.9116332314 168 388 168 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,13,9,7,8,10,4,12,5,6,3,2,1/CRV:8.3,12.1/rA:32OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s3s5;s4;s1s2;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337057 0.000000 6.295457 7.628126 0.000000 2.447592 4.194470 3.892250 0.000000 3.834289 5.195474 2.498680 1.564464 0.000000 1.507467 2.795659 5.029268 1.546627 2.531892 0.000000 4.288788 5.507797 2.992700 2.569236 1.549012 2.939729 0.000000 2.468120 3.348104 5.310163 2.588239 2.995539 1.536825 2.538495 0.000000 3.842654 4.537985 4.398425 3.020677 2.561625 2.529065 1.542571 1.546098 0.000000 5.032374 6.609590 1.480777 2.588353 1.550650 3.930518 2.547274 4.440860 3.928154 0.000000 2.902229 4.472527 4.425818 1.547127 2.601454 2.536721 3.962957 3.935183 4.442597 3.100725 0.000000 1.396452 1.253513 7.447737 3.696543 4.967588 2.478776 5.359244 3.205472 4.608844 6.261958 3.934937 0.000000 2.393009 2.467796 8.662702 4.790511 6.211286 3.801500 6.624641 4.455115 5.948381 7.371691 4.835543 1.514932 0.000000 2.626471 4.741615 4.214002 1.111699 2.180535 2.156032 2.804771 2.820594 3.385272 2.828925 2.177766 4.013328 4.864315 0.000000 4.150150 5.048060 2.695672 2.172110 1.115865 2.761347 2.169281 3.347653 2.786047 2.166033 2.811080 5.061664 6.419996 3.083175 0.000000 2.120330 2.424099 5.222197 2.194687 2.853588 1.108782 3.402241 2.179058 2.842230 4.287442 2.751361 2.567253 4.036061 3.085901 2.625778 0.000000 5.355142 6.414914 2.570664 3.515990 2.170074 3.951057 1.104247 3.511166 2.202419 2.720401 4.762533 6.376315 7.686913 3.797779 2.500557 4.244499 0.000000 4.430024 5.967492 3.379327 2.826894 2.176470 3.332685 1.111337 2.801558 2.177324 2.785828 4.274951 5.618534 6.716520 2.605353 3.085927 4.061713 1.778366 0.000000 2.645458 3.988331 5.599839 2.859084 3.404414 2.163666 2.815613 1.108118 2.183787 4.637924 4.260997 3.547780 4.513867 2.640214 4.036296 3.082124 3.828978 2.622325 0.000000 2.727564 2.836910 6.294497 3.528884 3.991224 2.170282 3.506293 1.105260 2.199211 5.486123 4.706019 2.965290 4.200199 3.818984 4.154694 2.467170 4.369203 3.823097 1.789079 0.000000 4.642252 5.224453 5.037744 4.024878 3.522865 3.488972 2.191394 2.183956 1.106510 4.733851 5.498316 5.324608 6.583726 4.208783 3.800877 3.845816 2.552039 2.509642 2.502675 2.545941 0.000000 4.210326 4.416634 4.534924 3.431688 2.840415 2.817936 2.182388 2.184346 1.109555 4.244811 4.630115 4.760079 6.212493 4.071371 2.606856 2.680813 2.528062 3.095695 3.098205 2.507701 1.777817 0.000000 5.114588 6.704811 2.170501 2.746564 2.190832 4.198988 3.509296 5.030899 4.743024 1.113470 2.651970 6.305930 7.325971 3.064774 2.554427 4.459294 3.770864 3.766047 5.263748 6.038018 5.649713 4.965681 0.000000 5.191606 7.026542 2.103521 2.877495 2.174138 4.256508 2.747805 4.601433 4.199713 1.108394 3.540950 6.522316 7.499050 2.670431 3.078701 4.848470 3.004796 2.522739 4.530363 5.699551 4.862052 4.760438 1.785338 0.000000 3.833670 5.555330 4.205946 2.212034 2.945974 3.506880 4.368363 4.778510 5.144386 2.861369 1.103645 4.938254 5.694208 2.494759 3.294463 3.813101 5.057239 4.539559 4.960555 5.647382 6.159972 5.408616 2.130795 3.174355 0.000000 2.456977 4.059586 5.507296 2.189050 3.547729 2.702228 4.749822 4.168902 5.001517 4.141393 1.103509 3.338990 3.985892 2.565521 3.774326 2.953741 5.653079 4.965943 4.407624 4.784294 6.020128 5.226681 3.691866 4.443424 1.781101 0.000000 3.437770 4.456739 4.448692 2.199946 2.811022 2.874202 4.243930 4.294546 4.623077 3.368399 1.107752 4.204169 5.244016 3.103795 2.566403 2.644891 4.900445 4.797544 4.854099 4.951177 5.725178 4.543417 2.852551 4.084413 1.787879 1.790009 0.000000 6.549729 7.623866 1.025836 4.217279 2.810314 5.227106 3.447234 5.608988 4.649113 2.109374 4.571606 7.583040 8.868726 4.759993 2.578734 5.201755 2.965679 4.075376 6.073522 6.504120 5.350076 4.537488 2.498369 2.988976 4.438348 5.673135 4.340198 0.000000 7.118234 8.576967 1.024348 4.686583 3.405529 5.925787 3.821698 6.191936 5.293700 2.118384 5.128315 8.326014 9.476791 4.852816 3.697695 6.186498 3.345105 3.999403 6.370519 7.208641 5.849098 5.503724 2.610446 2.366921 4.722639 6.191502 5.221921 1.695417 0.000000 2.849744 3.025865 9.095968 5.259612 6.632894 4.212704 6.820315 4.515727 6.056038 7.817675 5.553249 2.151072 1.105544 5.167165 6.950455 4.608605 7.894121 6.787222 4.377867 4.166049 6.528433 6.440568 7.892274 7.829566 6.380251 4.773574 6.064784 9.385411 9.892331 0.000000 2.513303 3.287660 8.533085 4.655800 6.179391 4.001695 6.753772 4.852404 6.317172 7.157123 4.484917 2.168744 1.101392 4.604681 6.481813 4.359876 7.833388 6.757607 4.794398 4.829357 7.022825 6.663218 6.995565 7.212411 5.191313 3.510273 5.022490 8.790504 9.273299 1.782858 0.000000 3.305671 2.652827 9.470123 5.645955 7.025979 4.599698 7.491546 5.288317 6.732570 8.214380 5.538755 2.151688 1.100378 5.840317 7.102515 4.612733 8.521562 7.677052 5.472258 4.900962 7.374586 6.859446 8.109539 8.429161 6.422947 4.656246 5.785405 9.588850 10.314304 1.789038 1.809878 0.000000 C10H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,13,9,7,8,10,4,12,5,6,3,2,1/CRV:8.3,12.1/rA:32OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7s8;s3s5;s4;s1s2;s12;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5599848 0.4023684 0.3468307 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= 6786 NPrTT= 33741 LenC2= 6357 LenP2D= 21419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.54D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -596.535207414353 -596.654768048748 -0.119560634395 -596.722887682061 -0.068119633313 -596.120474020847 0.602413661214 -596.838186767066 -0.717712746219 -596.876492682704 -0.038305915639 -596.892001074514 -0.015508391810 -596.892403985067 -0.000402910553 -596.892427450735 -0.000023465668 -596.892736836944 -0.000309386209 -596.892737524954 -0.000000688010 -596.892737431189 0.000000093765 -596.892737606752 -0.000000175563 -596.892737624534 -0.000000017782 -596.892737626792 -0.000000002258 -596.892737626970 -0.000000000178 -596.892737626973 -0.000000000003 -596.892737627 17 5.938715355807e+02 -3.105661918308e+03 1.057986011869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192933. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.03D-15 1.01D-09 XBig12= 1.19D+02 3.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.03D-15 1.01D-09 XBig12= 1.38D+01 7.39D-01. 96 vectors produced by pass 2 Test12= 6.03D-15 1.01D-09 XBig12= 3.27D-02 1.68D-02. 96 vectors produced by pass 3 Test12= 6.03D-15 1.01D-09 XBig12= 1.10D-05 3.23D-04. 43 vectors produced by pass 4 Test12= 6.03D-15 1.01D-09 XBig12= 5.16D-10 2.47D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.01D-09 XBig12= 1.55D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 430 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.437 -2.342 111.101 0.822 3.385 99.345 198.269 -0.692 170.134 9.183 17.890 194.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1476.300S Sat Dec 9 05:24:26 2017 -18.79447 -18.75170 -13.97063 -10.02311 -9.94871 -9.91650 -9.90349 -9.90270 -9.89769 -9.88849 -9.88759 -9.87844 -9.87740 -0.99607 -0.92008 -0.79763 -0.75544 -0.69212 -0.69014 -0.66122 -0.61323 -0.58570 -0.54629 -0.52115 -0.49974 -0.48889 -0.43997 -0.42849 -0.41712 -0.41126 -0.40614 -0.39786 -0.38755 -0.38113 -0.36149 -0.35908 -0.35131 -0.34323 -0.32965 -0.32346 -0.32101 -0.31412 -0.30132 -0.28667 -0.28395 -0.27110 -0.26554 -0.26110 -0.24032 -0.21878 -0.17261 -0.03788 0.05443 0.06312 0.08947 0.09566 0.10182 0.11412 0.11938 0.12269 0.12774 0.13178 0.13653 0.14184 0.14865 0.15385 0.15684 0.16668 0.17089 0.17638 0.18039 0.18325 0.19085 0.19413 0.20252 0.21121 0.21452 0.21643 0.22939 0.23558 0.24015 0.25662 0.26274 0.26587 0.27635 0.28137 0.29624 0.30300 0.31244 0.32155 0.33581 0.35113 0.36472 0.36973 0.37334 0.38971 0.39305 0.40295 0.41694 0.43502 0.44542 0.45591 0.47164 0.48012 0.49455 0.49613 0.51193 0.52495 0.53601 0.56134 0.56581 0.57745 0.58494 0.63555 0.64101 0.68308 0.72026 0.74449 0.77936 0.79272 0.82505 0.85338 0.86597 0.87860 0.89539 0.90299 0.93756 0.94348 0.96407 0.98909 1.00029 1.00871 1.04239 1.05686 1.06935 1.08616 1.08871 1.10345 1.11783 1.14557 1.15251 1.16158 1.19530 1.20070 1.21670 1.22796 1.25944 1.26843 1.34152 1.39675 1.43148 1.44382 1.53677 1.65721 1.76715 22.37791 22.45700 22.58117 22.59246 22.61254 22.62752 22.67040 22.67478 22.69776 22.71753 31.47421 41.53196 41.53892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285059 -0.253518 -0.573385 -0.092723 -0.014356 -0.004390 -0.431009 -0.444436 -0.412138 -0.482834 -0.774248 0.289728 -0.765210 0.209081 0.183553 0.238275 0.247042 0.177438 0.203663 0.229995 0.205855 0.200496 0.209741 0.204592 0.215114 0.241414 0.206812 0.258687 0.275651 0.246681 0.245362 0.244127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.285059 -0.253518 -0.039047 0.116358 0.169197 0.233884 -0.006529 -0.010779 -0.005787 -0.068500 -0.110908 0.289728 -0.029041 0.00000 -6.74218152e-01 -6.72236925e-01 -5.14599603e-01 1.47436757e+02 -2.34174853e+00 1.11100911e+02 8.21788733e-01 3.38495401e+00 9.93445858e+01 -26.1296 -4.4385 -0.0007 -0.0006 -0.0001 9.9177 41.8163 51.3310 55.0868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7995 51.1023 55.0772 76.5878 96.9443 108.4362 158.6206 179.5898 199.8992 212.6449 247.8430 277.0304 314.8087 325.3845 340.5162 402.8692 427.9847 458.3139 479.6083 516.3150 543.2155 568.4178 625.1190 630.1811 790.5233 813.9797 829.8632 863.6167 881.1439 899.9787 925.2279 945.5860 980.8649 989.9314 999.8795 1013.4224 1041.7234 1057.4346 1069.8543 1083.7584 1106.6135 1129.3132 1150.0327 1170.5086 1171.2578 1203.8713 1217.3695 1245.4360 1262.2565 1277.8890 1294.2859 1302.7847 1311.0797 1327.2601 1334.5519 1342.1922 1345.1632 1349.9471 1376.8450 1381.7718 1387.7114 1453.8315 1455.6927 1465.0298 1467.9561 1470.8096 1475.7524 1483.3020 1489.7023 1638.5378 1640.5644 2912.4944 2918.4260 2955.7395 2963.9410 2973.5234 2977.4205 2985.1462 3003.5267 3004.2947 3009.8578 3037.9729 3055.7729 3061.0733 3071.9930 3090.3556 3097.2804 3137.7207 3450.5808 3577.6064 4.6763 1.9122 1.6010 2.9580 2.3190 2.6075 2.7370 1.3190 1.2505 2.6961 3.2243 2.1939 2.5649 2.5900 2.7530 3.1809 2.8946 3.1000 3.5237 2.2456 2.1167 3.1893 1.4007 3.9016 2.4798 2.2596 2.1467 1.6844 2.6431 1.8891 2.3643 2.1585 1.3393 1.7660 1.9628 1.4846 1.6536 2.5095 1.2835 3.0808 2.4517 2.2395 2.3099 1.6975 1.8957 3.3923 1.3840 1.3634 1.3965 1.2103 1.2671 1.2529 1.2298 1.3988 1.4653 1.4599 1.4633 1.6322 1.3870 1.2442 1.2124 1.0605 1.0530 1.0853 1.0838 1.0640 1.0909 1.0796 1.0461 1.1022 8.9077 1.0742 1.0725 1.0733 1.0785 1.0622 1.0395 1.0634 1.0788 1.0422 1.0926 1.0975 1.0989 1.0977 1.0960 1.0986 1.0945 1.1022 1.0450 1.0972 0.0048 0.0029 0.0029 0.0102 0.0128 0.0181 0.0406 0.0251 0.0294 0.0718 0.1167 0.0992 0.1498 0.1616 0.1881 0.3042 0.3124 0.3837 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