Gaussian 09 GINC-KIMIK2123 CBGUSER 000034567 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:15,19,18,16,17,13,14,12,11,10,5,9,7,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35OON2N2C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4s5;s1s6;s2;s8s9;s6;s9s11;s5;s7;s5;s13;s14s16;s1;s2;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24294.inp" -scrdir="/scratch/" chk=000034567.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034567 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 8 18 9 19 4 6 7 7 13 15 8 11 14 10 10 12 20 12 21 22 16 23 17 24 25 26 27 17 28 29 30 31 32 33 34 35 1.3627 1.426 1.361 1.4267 1.2528 1.4053 1.4005 1.395 1.3949 1.4938 1.3923 1.3922 1.3949 1.3949 1.395 1.395 1.087 1.3947 1.0869 1.0846 1.3949 1.0868 1.3949 1.0871 1.0957 1.0938 1.0949 1.3948 1.086 1.086 1.0945 1.0935 1.0946 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 3 7 7 13 3 3 8 4 4 5 1 1 6 2 2 10 8 8 9 6 6 12 9 9 11 5 5 16 7 7 17 5 5 5 25 25 26 13 13 17 14 14 16 1 1 1 30 30 31 2 2 2 33 33 34 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 7 13 15 15 8 11 11 5 14 14 6 10 10 10 12 12 9 20 20 12 21 21 11 22 22 16 23 23 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.012 117.0767 109.9034 109.923 119.9908 120.9794 119.0298 120.3978 119.2163 120.3858 120.7712 119.2296 119.9992 120.9511 119.2442 119.8046 120.0051 119.9925 120.0024 119.9945 120.076 119.9295 119.8099 120.6453 119.5448 120.0028 123.8401 116.1571 120.0073 120.88 119.1126 120.0045 120.5925 119.403 111.4241 110.0236 111.3367 107.9212 106.5961 109.4176 119.9985 120.0104 119.991 119.9996 120.0058 119.9946 110.6519 108.2575 110.5387 108.6423 110.0776 108.6071 111.5541 111.5518 107.1709 112.2822 106.9579 106.9686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 8 19 19 9 9 9 6 4 4 3 3 13 13 15 15 7 7 15 15 7 7 7 13 13 13 3 3 11 11 3 3 8 8 4 4 5 5 1 1 6 6 2 2 12 12 2 2 10 10 6 6 21 21 5 5 23 23 7 7 24 24 13 13 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 8 8 18 18 18 9 9 19 19 19 4 6 6 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 6 10 30 31 32 10 12 33 34 35 7 8 11 5 14 4 14 4 14 16 23 16 23 25 26 27 25 26 27 1 10 1 10 12 21 12 21 17 24 17 24 9 20 9 20 8 20 8 20 11 22 11 22 9 22 9 22 17 28 17 28 16 29 16 29 14 29 14 29 90.0027 -89.9337 -61.5088 179.5403 60.6983 -179.9581 -0.006 63.2263 -63.2386 179.9879 179.9816 90.019 -89.9933 90.0284 -89.9925 179.9617 -0.0173 0.0267 -179.9523 0.0026 179.8883 179.9389 -0.1754 161.832 -78.5105 42.9717 -18.1037 101.5538 -136.964 0.0588 179.9949 -179.9288 0.0073 -179.9919 -0.051 -0.0042 179.9368 -179.9537 -0.027 0.0256 179.9524 179.9324 -0.1139 -0.0047 179.9489 179.9513 -0.0024 -0.0009 -179.9546 -179.9482 0.0544 0.0039 -179.9934 -0.0014 179.9962 -179.943 0.0545 0.0037 179.9753 -179.884 0.0876 -0.0193 179.9879 -179.9469 0.0602 0.0046 179.9974 -179.967 0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9336 LenP2D= 30087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.59D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00355 0.00771 0.01338 0.01396 0.01630 0.01640 0.01984 0.02083 0.02138 0.02153 0.02154 0.02156 0.02157 0.02157 0.02161 0.02164 0.02171 0.02174 0.02179 0.02195 0.02211 0.02420 0.02566 0.02927 0.07227 0.07259 0.09062 0.09930 0.10055 0.10578 0.10734 0.15244 0.15583 0.15811 0.15974 0.15980 0.16001 0.16003 0.16006 0.16013 0.16025 0.16029 0.16041 0.16091 0.16176 0.16315 0.17344 0.21836 0.22062 0.22317 0.22666 0.23660 0.24507 0.24641 0.24688 0.25091 0.25259 0.25923 0.28774 0.31393 0.33472 0.33876 0.34116 0.34183 0.34210 0.34262 0.34300 0.34379 0.34521 0.34811 0.34897 0.35155 0.35174 0.35235 0.35278 0.35431 0.35682 0.37819 0.38173 0.40965 0.41709 0.42166 0.42585 0.42730 0.44553 0.45842 0.46255 0.46343 0.46566 0.46737 0.46816 0.47234 0.49167 0.50901 0.53066 0.54522 0.71396 0.85113 RFO step: Lambda=-7.95607056D-08. 1 2 0.00100709 0.00000080 0.00000041 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.62715 2.77964 2.64235 2.77230 2.48545 2.67842 2.70320 2.70793 2.67601 2.86643 2.72688 2.70160 2.69307 2.67449 2.65758 2.69870 2.06424 2.63889 2.06808 2.06620 2.67056 2.07191 2.65652 2.06709 2.08595 2.08698 2.08735 2.67745 2.07081 2.07089 2.08388 2.08206 2.08415 2.09140 2.09144 2.07791 2.16213 2.05795 2.00914 2.00231 2.06177 2.11528 2.10614 2.07883 2.14870 2.05565 2.01736 2.16754 2.09828 2.23620 1.95976 2.08723 2.01341 2.16863 2.10114 2.11149 2.07646 2.09524 2.14056 2.03208 2.11054 2.07030 2.11716 2.09572 2.12151 2.07403 2.08765 2.10282 2.06538 2.11498 1.93296 1.94121 1.94006 1.89600 1.89553 1.85563 2.09189 2.09356 2.09773 2.09010 2.09730 2.09579 1.93984 1.81045 1.93889 1.93890 1.89777 1.93758 1.94221 1.94211 1.83171 1.91632 1.91498 1.91482 0.00170 3.14108 -1.04642 -3.13124 1.06918 -3.14007 0.00187 1.06871 -1.07456 3.13879 3.13632 3.12720 -0.01555 3.12049 -0.02461 3.14023 0.00200 -0.00181 -3.14005 -0.00149 3.14072 3.14055 -0.00043 -3.13689 -1.02665 1.03743 0.00424 2.11448 -2.10463 -0.00360 3.14034 3.13908 -0.00016 -3.14012 0.00071 0.00034 3.14117 -3.13909 0.00078 -0.00116 3.13871 -3.13936 0.00118 0.00023 3.14077 3.14147 0.00094 -0.00046 -3.14099 -3.14134 0.00142 0.00062 -3.13980 -0.00057 3.13987 -3.14136 -0.00092 0.00013 -3.14045 3.14110 0.00052 -0.00024 3.14052 -3.14006 0.00071 0.00076 -3.14000 3.14134 0.00057 -0.00003 0.00001 -0.00004 -0.00005 -0.00016 -0.00001 0.00007 -0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00010 -0.00011 -0.00023 0.00004 0.00012 0.00001 0.00008 0.00003 -0.00008 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00007 -0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00004 0.00004 -0.00010 0.00000 0.00001 0.00000 -0.00014 0.00005 0.00012 -0.00011 -0.00004 0.00015 -0.00011 -0.00005 0.00003 0.00002 -0.00007 0.00005 0.00002 -0.00008 0.00005 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00005 -0.00004 -0.00002 0.00012 -0.00011 0.00002 0.00007 -0.00009 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00000 -0.00006 0.00001 -0.00003 -0.00005 0.00005 0.00008 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00007 -0.00007 -0.00023 0.00009 0.00014 0.00007 -0.00001 0.00007 -0.00003 -0.00009 -0.00001 -0.00008 -0.00032 0.00046 0.00069 0.00051 -0.00015 -0.00016 0.00002 0.00002 -0.00001 0.00016 -0.00019 -0.00018 0.00104 0.00137 0.00008 -0.00023 0.00019 -0.00012 0.00007 0.00001 -0.00004 -0.00010 -0.00037 -0.00047 -0.00038 -0.00026 -0.00036 -0.00027 -0.00068 -0.00043 -0.00069 -0.00044 0.00023 0.00022 0.00024 0.00023 -0.00010 0.00012 0.00024 0.00046 0.00056 0.00040 0.00035 0.00019 -0.00005 0.00011 -0.00004 0.00012 -0.00015 -0.00032 -0.00016 -0.00033 0.00006 0.00022 0.00007 0.00023 0.00009 0.00008 0.00015 0.00014 -0.00007 0.00002 -0.00030 -0.00021 -0.00009 -0.00018 -0.00008 -0.00017 -0.00004 0.00001 -0.00003 -0.00008 -0.00009 -0.00003 0.00011 -0.00011 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00000 0.00000 0.00001 0.00007 -0.00004 0.00009 -0.00001 -0.00001 0.00002 0.00005 -0.00008 0.00003 0.00004 -0.00010 0.00005 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00004 0.00006 -0.00001 -0.00006 0.00005 0.00000 0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00011 -0.00021 0.00004 0.00008 0.00000 -0.00003 -0.00002 0.00008 0.00001 -0.00004 -0.00002 -0.00002 -0.00007 -0.00028 0.00038 0.00034 0.00048 -0.00010 0.00000 0.00028 0.00028 0.00025 -0.00005 0.00008 -0.00010 0.00032 0.00044 0.00012 0.00000 0.00009 -0.00002 0.00003 0.00003 0.00005 0.00006 -0.00043 -0.00048 -0.00051 -0.00046 -0.00050 -0.00054 -0.00040 -0.00019 -0.00023 -0.00001 0.00025 0.00016 0.00007 -0.00002 -0.00015 -0.00026 -0.00003 -0.00013 0.00014 0.00020 -0.00004 0.00002 0.00014 0.00008 0.00005 -0.00002 -0.00010 -0.00015 0.00001 -0.00005 -0.00006 -0.00001 0.00003 0.00008 -0.00003 -0.00006 -0.00003 -0.00007 0.00003 0.00005 0.00013 0.00016 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00013 -0.00019 -0.00032 0.00001 0.00023 -0.00010 0.00009 0.00001 -0.00008 -0.00009 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00007 0.00000 -0.00004 0.00002 -0.00002 0.00002 -0.00005 0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00006 0.00002 0.00001 0.00000 -0.00013 0.00012 0.00008 -0.00001 -0.00006 0.00014 -0.00009 0.00000 -0.00005 0.00005 -0.00003 -0.00005 0.00007 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00013 -0.00011 0.00001 0.00009 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00008 -0.00006 0.00002 -0.00004 0.00010 0.00006 0.00001 0.00002 -0.00004 -0.00003 0.00006 -0.00003 0.00010 -0.00014 -0.00004 -0.00014 0.00010 0.00012 0.00005 0.00007 0.00009 -0.00007 -0.00011 -0.00003 -0.00015 -0.00059 0.00083 0.00103 0.00100 -0.00025 -0.00016 0.00030 0.00030 0.00025 0.00011 -0.00011 -0.00029 0.00137 0.00181 0.00020 -0.00023 0.00028 -0.00015 0.00009 0.00004 0.00001 -0.00004 -0.00080 -0.00095 -0.00089 -0.00072 -0.00086 -0.00081 -0.00109 -0.00062 -0.00092 -0.00045 0.00048 0.00038 0.00030 0.00021 -0.00026 -0.00014 0.00021 0.00033 0.00070 0.00060 0.00030 0.00021 0.00009 0.00019 0.00001 0.00010 -0.00025 -0.00047 -0.00016 -0.00038 0.00000 0.00021 0.00010 0.00032 0.00006 0.00002 0.00012 0.00007 -0.00005 0.00007 -0.00017 -0.00005 -0.00009 -0.00020 -0.00004 -0.00016 2.62711 2.77966 2.64222 2.77211 2.48513 2.67843 2.70343 2.70784 2.67610 2.86645 2.72679 2.70151 2.69302 2.67448 2.65761 2.69870 2.06424 2.63894 2.06809 2.06620 2.67049 2.07190 2.65648 2.06711 2.08594 2.08700 2.08730 2.67750 2.07081 2.07088 2.08392 2.08205 2.08408 2.09142 2.09145 2.07791 2.16200 2.05808 2.00922 2.00230 2.06171 2.11542 2.10606 2.07883 2.14865 2.05570 2.01733 2.16749 2.09835 2.23615 1.95981 2.08722 2.01344 2.16864 2.10110 2.11150 2.07649 2.09520 2.14053 2.03222 2.11043 2.07031 2.11725 2.09562 2.12151 2.07403 2.08764 2.10282 2.06533 2.11504 1.93289 1.94115 1.94009 1.89595 1.89563 1.85569 2.09190 2.09359 2.09770 2.09007 2.09736 2.09576 1.93994 1.81031 1.93885 1.93875 1.89787 1.93769 1.94226 1.94218 1.83179 1.91626 1.91487 1.91479 0.00155 3.14049 -1.04559 -3.13020 1.07017 -3.14032 0.00171 1.06901 -1.07426 3.13904 3.13644 3.12709 -0.01583 3.12185 -0.02280 3.14043 0.00177 -0.00154 -3.14020 -0.00140 3.14076 3.14056 -0.00047 -3.13769 -1.02760 1.03654 0.00353 2.11361 -2.10543 -0.00469 3.13972 3.13817 -0.00061 -3.13963 0.00109 0.00064 3.14137 -3.13935 0.00064 -0.00095 3.13903 -3.13866 0.00178 0.00053 3.14097 3.14156 0.00113 -0.00046 -3.14089 -3.14159 0.00095 0.00046 -3.14018 -0.00057 3.14009 -3.14126 -0.00060 0.00019 -3.14043 3.14121 0.00059 -0.00029 3.14059 -3.14023 0.00065 0.00068 -3.14021 3.14130 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000017 0.004026 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288666e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 19 19 8 18 9 19 4 6 7 7 13 15 8 11 14 10 10 12 20 12 21 22 16 23 17 24 25 26 27 17 28 29 30 31 32 33 34 35 1.3902 1.4709 1.3983 1.467 1.3152 1.4174 1.4305 1.433 1.4161 1.5169 1.443 1.4296 1.4251 1.4153 1.4063 1.4281 1.0923 1.3964 1.0944 1.0934 1.4132 1.0964 1.4058 1.0939 1.1038 1.1044 1.1046 1.4168 1.0958 1.0959 1.1027 1.1018 1.1029 1.1067 1.1067 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 4 3 7 7 13 3 3 8 4 4 5 1 1 6 2 2 10 8 8 9 6 6 12 9 9 11 5 5 16 7 7 17 5 5 5 25 25 26 13 13 17 14 14 16 1 1 1 30 30 31 2 2 2 33 33 34 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 6 7 13 15 15 8 11 11 5 14 14 6 10 10 10 12 12 9 20 20 12 21 21 11 22 22 16 23 23 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 123.8809 117.9119 115.1152 114.724 118.1305 121.1964 120.6731 119.1082 123.1114 117.7804 115.5862 124.191 120.2225 128.1246 112.2861 119.5892 115.3601 124.2536 120.3863 120.9795 118.9722 120.0483 122.645 116.4299 120.9251 118.6196 121.3046 120.0758 121.5536 118.833 119.6134 120.4828 118.3377 121.1794 110.7506 111.223 111.1574 108.6326 108.6058 106.3197 119.8565 119.9522 120.1913 119.754 120.1663 120.0797 111.1447 103.7313 111.0899 111.0906 108.7343 111.0149 111.2803 111.2746 104.949 109.7972 109.7203 109.711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 8 8 8 19 19 9 9 9 6 4 4 3 3 13 13 15 15 7 7 15 15 7 7 7 13 13 13 3 3 11 11 3 3 8 8 4 4 5 5 1 1 6 6 2 2 12 12 2 2 10 10 6 6 21 21 5 5 23 23 7 7 24 24 13 13 28 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 8 8 18 18 18 9 9 19 19 19 4 6 6 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 6 10 30 31 32 10 12 33 34 35 7 8 11 5 14 4 14 4 14 16 23 16 23 25 26 27 25 26 27 1 10 1 10 12 21 12 21 17 24 17 24 9 20 9 20 8 20 8 20 11 22 11 22 9 22 9 22 17 28 17 28 16 29 16 29 14 29 14 0.0975 179.9708 -59.9557 -179.4066 61.2593 -179.9128 0.1073 61.2328 -61.5676 179.8396 179.6982 179.1751 -0.8908 178.7909 -1.4101 179.922 0.1144 -0.1039 -179.9115 -0.0856 179.9499 179.9402 -0.0244 -179.7303 -58.8229 59.4404 0.2431 121.1506 -120.5862 -0.2064 179.9285 179.8561 -0.0091 -179.9154 0.0406 0.0195 179.9755 -179.8566 0.0445 -0.0664 179.8348 -179.8722 0.0674 0.0132 179.9527 179.9927 0.0538 -0.0266 -179.9655 -179.9854 0.0814 0.0357 -179.8975 -0.0326 179.9014 -179.9867 -0.0527 0.0072 -179.9346 179.9715 0.0296 -0.014 179.9387 -179.9123 0.0404 0.0438 -179.909 179.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:15,19,18,16,17,13,14,12,11,10,5,9,7,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35OON2N2C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4s5;s1s6;s2;s8s9;s6;s9s11;s5;s7;s5;s13;s14s16;s1;s2;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765879 0.000000 2.804636 5.550605 0.000000 3.268407 6.091935 1.252777 0.000000 4.337353 8.270521 3.046708 2.430331 0.000000 2.397338 4.145322 1.405340 2.177878 4.289464 0.000000 4.233363 7.470994 2.174081 1.400515 1.394989 3.440455 0.000000 1.362700 3.658582 2.427720 3.043664 4.798168 1.392350 4.281575 0.000000 3.654159 1.360991 4.189621 4.764102 6.942382 2.784332 6.130971 2.416028 0.000000 2.379072 2.386841 3.700103 4.272100 6.159782 2.411460 5.588005 1.394911 1.394956 0.000000 3.666133 3.658355 2.413123 3.028305 5.349028 1.392195 4.262229 2.416161 2.415952 2.789900 0.000000 4.152447 2.386698 3.690352 4.261004 6.597749 2.411205 5.573014 2.789826 1.394965 2.416170 1.394697 0.000000 5.653255 9.637097 4.274700 3.701948 1.394906 5.595568 2.416008 6.159972 8.298977 7.533667 6.585697 7.885391 0.000000 5.493184 8.228149 3.026762 2.411420 2.416075 4.264363 1.394865 5.344473 6.903441 6.581887 4.741438 6.102192 2.789665 0.000000 3.498715 7.903565 3.328348 2.881437 1.493778 4.267186 2.514470 4.321462 6.644324 5.626925 5.537093 6.606410 2.489861 3.792177 0.000000 6.649352 10.235262 4.765346 4.190231 2.416116 6.136702 2.789802 6.940999 8.884937 8.297720 6.905543 8.267890 1.394881 2.415944 3.775968 0.000000 6.581925 9.600778 4.260596 3.689611 2.789872 5.576408 2.416035 6.594431 8.266457 7.882554 6.102579 7.475739 2.415942 1.394869 4.283508 1.394829 0.000000 1.426043 5.482269 3.423882 4.155777 4.768232 3.236317 4.862562 2.378178 4.453531 3.215262 4.468394 4.964645 5.919880 6.071154 3.887229 6.947024 7.012003 0.000000 6.015730 1.426745 6.325757 6.845262 9.159539 4.960047 8.206222 4.793223 2.378158 3.670919 4.102910 2.708460 10.492561 8.774107 8.967985 10.942431 10.157869 6.736174 0.000000 2.617213 2.628578 4.580144 5.099951 6.768040 3.397592 6.366974 2.155744 2.154226 1.087038 3.876936 3.400797 8.136501 7.460922 6.023379 9.018329 8.721327 3.288050 4.046108 0.000000 4.552620 4.533300 2.648268 3.145949 5.411342 2.159228 4.166959 3.404208 3.397886 3.876805 1.086930 2.149797 6.517903 4.318140 5.880084 6.615611 5.643403 5.289558 4.721684 4.963837 0.000000 5.235387 2.693680 4.523078 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H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13214 0.85960 0.92798 0.89780 1.29624 1.07517 1.12097 0.41995 0.22342 0.32708 1.13220 0.85948 0.93878 0.88034 1.03520 1.13460 1.30580 0.20113 0.28513 0.46426 1.15993 0.82997 0.90737 0.85909 0.99006 0.79105 1.08162 0.06652 0.24461 0.14266 1.15994 0.82995 0.91040 0.85062 0.99673 0.78222 1.08259 0.05530 0.23260 0.13562 1.17433 0.81391 0.75856 0.36213 0.92455 0.90162 0.78730 -0.09126 -0.12141 0.18085 1.17421 0.81376 0.76405 0.33481 0.85605 0.94598 0.84653 -0.00060 -0.11228 0.20901 1.17425 0.81373 0.76831 0.32904 0.85584 0.95331 0.82610 0.00861 -0.08600 0.19578 1.17433 0.81388 0.76923 0.28547 0.91016 0.82560 0.84555 -0.02511 -0.01378 0.17922 1.17438 0.81401 0.77854 0.25340 0.78031 0.96748 0.82601 -0.03257 -0.13754 0.17734 1.17426 0.81404 0.74576 0.54270 0.91496 0.93106 0.81999 0.12287 0.18216 0.25048 1.17433 0.81400 0.74932 0.55143 0.92493 0.92509 0.78916 0.11065 0.11334 0.23439 1.17425 0.81411 0.74591 0.52093 0.92442 0.92572 0.81807 0.06867 0.12894 0.27115 1.17436 0.81402 0.75399 0.52362 0.92163 0.93380 0.77872 0.08565 0.17760 0.24059 1.17433 0.81405 0.75275 0.52303 0.92897 0.92474 0.78712 0.09409 0.14342 0.23413 1.17413 0.81427 0.72227 0.74460 0.94173 0.88685 0.93181 0.20505 0.17283 0.23498 1.17437 0.81413 0.75562 0.50837 0.94008 0.91511 0.77260 0.15385 -0.02476 0.23126 1.17437 0.81415 0.75547 0.50384 0.91650 0.93488 0.77661 0.00289 0.11150 0.23899 1.17430 0.81431 0.74836 0.67494 0.97629 0.89538 0.78955 0.20474 0.15976 0.10670 1.17427 0.81430 0.74869 0.67915 0.91486 0.78053 0.97278 0.20067 0.09448 0.18379 0.51071 0.21536 0.51697 0.24365 0.51939 0.22648 0.52037 0.23649 0.51766 0.24539 0.51507 0.26524 0.51418 0.23801 0.50981 0.24025 0.52086 0.24750 0.52021 0.24704 0.51760 0.25094 0.51719 0.24900 0.51868 0.25731 0.51655 0.25884 0.51669 0.26087 0.51635 0.23233 1.3099 0.9574 -1.7270 2.3696 -92.4772 -95.0975 -117.1812 10.9212 -1.1225 1.7610 9.1081 6.4878 -15.5959 10.9212 -1.1225 1.7610 22.7472 8.4743 5.3367 5.8954 59.2223 -7.4011 7.2306 -4.6042 -14.4703 11.5001 -6345.0918 -1340.5399 -280.7357 294.8511 61.1182 -59.5832 14.0349 -2.6362 1.2141 -1265.1680 -1335.4265 -290.2678 -23.9654 1.1379 -7.7140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:15,19,18,16,17,13,14,12,11,10,5,9,7,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35OON2N2C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4s5;s1s6;s2;s8s9;s6;s9s11;s5;s7;s5;s13;s14s16;s1;s2;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691877 0.000000 2.994280 5.663222 0.000000 4.303070 6.375575 1.315243 0.000000 6.537213 8.701797 3.597520 2.422845 0.000000 2.547943 4.247313 1.417357 2.306776 4.729477 0.000000 5.158615 7.775141 2.312986 1.430470 1.432977 3.605009 0.000000 1.390228 3.688942 2.465972 3.630372 6.028065 1.443001 4.778946 0.000000 3.649678 1.398273 4.269154 4.989519 7.339313 2.852107 6.381651 2.455561 0.000000 2.329822 2.370109 3.756678 4.776990 7.199567 2.470242 6.043745 1.415278 1.406333 0.000000 3.790679 3.740235 2.503304 2.756628 4.980027 1.429625 4.187026 2.459491 2.428981 2.808366 0.000000 4.237618 2.498499 3.785340 4.153005 6.342434 2.479458 5.583392 2.857250 1.428090 2.459470 1.396443 0.000000 7.560061 10.071395 4.755515 3.719714 1.416082 6.004335 2.443805 7.220995 8.696351 8.464366 6.369241 7.742493 0.000000 5.048675 8.443114 2.781612 2.523561 2.477950 4.198861 1.425111 5.059847 7.050285 6.442499 5.122212 6.485884 2.818032 0.000000 7.134672 8.442394 4.151443 2.836449 1.516850 4.932525 2.570214 6.352682 7.164195 7.318212 4.735868 5.965516 2.549052 3.874990 0.000000 7.486763 10.591326 5.000500 4.260286 2.469182 6.376895 2.831850 7.409087 9.194487 8.751489 7.015527 8.411867 1.413198 2.441428 3.856935 0.000000 6.334420 9.848268 4.185718 3.793481 2.859659 5.602813 2.457577 6.445066 8.454710 7.836886 6.480351 7.857850 2.449115 1.405771 4.376480 1.416845 0.000000 1.470923 6.104432 2.829563 4.076862 5.968454 3.102285 4.536641 2.525134 4.964000 3.734997 4.520489 5.295987 6.781392 4.062049 6.847328 6.477282 5.208753 0.000000 6.041782 1.467038 6.555367 7.040512 9.214807 5.158895 8.470232 4.908871 2.455172 3.716492 4.285998 2.891150 10.621543 9.314332 8.718863 11.300622 10.703463 7.403509 0.000000 2.493645 2.571927 4.629579 5.745273 8.162136 3.456206 6.941726 2.166549 2.170126 1.092350 3.900715 3.449719 9.381328 7.191716 8.362504 9.566309 8.558668 3.962343 4.036018 0.000000 4.683893 4.658756 2.698960 2.398095 4.272980 2.152735 3.756885 3.434682 3.433892 3.902244 1.094380 2.172211 5.688079 4.916593 3.794135 6.507745 6.182228 5.190179 4.969969 4.994561 0.000000 5.330379 2.792031 4.663992 4.800964 6.775645 3.463623 6.211585 3.950601 2.203988 3.455727 2.162383 1.093388 8.191528 7.251560 6.161035 8.999872 8.583138 6.375024 2.590270 4.361503 2.506821 0.000000 8.590881 10.842202 5.720860 4.589896 2.169079 6.896459 3.437122 8.173840 9.491397 9.366506 7.106401 8.442597 1.096406 3.914423 2.740334 2.174977 3.440699 7.859360 11.285594 10.319307 6.316219 8.782707 0.000000 4.161459 7.964289 2.469157 2.757017 3.456862 3.813181 2.169644 4.399726 6.599952 5.813001 4.966129 6.248357 3.911608 1.093858 4.738118 3.442092 2.182871 3.042557 8.967244 6.451184 4.998867 7.128244 5.008012 0.000000 8.228578 9.450220 5.239721 3.926716 2.169274 6.033917 3.481667 7.456064 8.201935 8.406491 5.779737 6.958109 2.636894 4.647161 1.103838 4.048693 4.873405 7.893204 9.642025 9.456819 4.792784 7.059992 2.362074 5.605202 0.000000 6.930022 7.935682 4.047393 2.804789 2.175622 4.648497 2.885383 6.061584 6.697251 6.933981 4.318463 5.474564 3.287096 4.231249 1.104383 4.509817 4.888766 6.775848 8.161204 7.986992 3.365048 5.620469 3.518157 4.975338 1.793627 0.000000 6.966998 7.943766 4.064856 2.810746 2.174947 4.662881 2.888495 6.087268 6.706135 6.955624 4.312905 5.469078 3.283298 4.232151 1.104578 4.506168 4.886910 6.818007 8.158180 8.014436 3.337828 5.601911 3.512737 4.976782 1.793483 1.767857 0.000000 8.473560 11.683721 6.077074 5.355748 3.456360 7.462591 3.927657 8.463830 10.286389 9.819729 8.110415 9.506637 2.178152 3.435676 4.726612 1.095827 2.184004 7.388445 12.395847 10.612744 7.587038 10.084347 2.502105 4.352938 4.721871 5.408424 5.403443 0.000000 6.596371 10.466291 4.862003 4.691544 3.955518 6.262893 3.451418 6.922232 9.089975 8.335722 7.277237 8.624167 3.442792 2.173796 5.472326 2.182838 1.095865 5.315628 11.416302 8.955164 7.087687 9.417642 4.346106 2.522794 5.947607 5.965462 5.962983 2.517177 0.000000 2.133043 6.453390 2.581717 3.698410 5.431455 3.109157 4.032703 2.861904 5.247441 4.142359 4.495647 5.403679 6.200732 3.538453 6.353983 5.895329 4.660688 1.102740 7.677667 4.499279 5.035905 6.444311 7.269388 2.583546 7.370420 6.201151 6.489390 6.802032 4.808027 0.000000 2.036393 6.690787 3.927763 5.158105 6.943470 4.145801 5.513744 3.351926 5.686034 4.350354 5.541900 6.200067 7.651915 4.861883 7.896817 7.201170 5.857227 1.101777 8.066825 4.314486 6.263895 7.291295 8.742902 3.784229 8.925408 7.839410 7.889064 8.033623 5.776014 1.817787 0.000000 2.132474 6.458325 2.603172 3.729619 5.471790 3.126102 4.058898 2.869341 5.255148 4.146095 4.512841 5.416864 6.234953 3.534267 6.408198 5.911260 4.656161 1.102883 7.685535 4.497711 5.055800 6.457955 7.310648 2.542649 7.428685 6.505446 6.296801 6.815181 4.783829 1.792657 1.817080 0.000000 6.340752 2.134373 6.556969 6.920938 8.991661 5.211752 8.340731 5.142311 2.780392 4.086844 4.213190 2.876855 10.400693 9.264039 8.403020 11.148757 10.631064 7.636585 1.106722 4.532358 4.767183 2.385454 11.012762 8.995105 9.282876 7.734550 7.929903 12.237725 11.390824 7.754658 8.359258 7.970517 0.000000 6.344444 2.134319 6.560553 6.929230 9.006632 5.215494 8.346581 5.145451 2.782665 4.089134 4.217011 2.879991 10.412944 9.259152 8.430586 11.151922 10.626142 7.640846 1.106744 4.534189 4.770955 2.387004 11.030385 8.982384 9.314939 7.968241 7.756003 12.240174 11.379697 7.964113 8.366017 7.767196 1.810916 0.000000 6.734443 2.047811 7.545571 8.096122 10.299843 6.134407 9.523104 5.722685 3.326538 4.417495 5.350082 3.962538 11.703455 10.319850 9.818270 12.354919 11.716750 8.152173 1.099582 4.496523 6.065054 3.684283 12.379210 9.919539 10.740033 9.253189 9.253348 13.450704 12.395593 8.480187 8.719729 8.486425 1.804209 1.804124 0.000000 0.7886770 0.1702317 0.1404042 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9170 LenP2D= 29438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.638210953735 -839.674846341546 -0.036635387811 -839.417180802160 0.257665539386 -839.860923085560 -0.443742283400 -839.899904079474 -0.038980993914 -839.921700982515 -0.021796903041 -839.923914447526 -0.002213465011 -839.924533026233 -0.000618578707 -839.924729592763 -0.000196566530 -839.924763164399 -0.000033571636 -839.924771920916 -0.000008756517 -839.924718578355 0.000053342561 -839.924718133742 0.000000444613 -839.924719008924 -0.000000875182 -839.924719057087 -0.000000048163 -839.924719085469 -0.000000028383 -839.924719089603 -0.000000004134 -839.924719089703 -0.000000000100 -839.924719089759 -0.000000000056 -839.924719089727 0.000000000033 -839.924719090 20 8.373607025989e+02 -4.666328535382e+03 1.634942789267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.15352121e-01 3.76663823e-01 -6.79453135e-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 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019544360 -0.018474272 0.028471825 0.023215384 -0.025974475 0.008611960 0.014682172 -0.010251287 -0.036789511 -0.013517742 0.004942014 0.036723926 -0.001407445 -0.019435661 0.008008038 0.015324330 0.010548103 -0.008273352 -0.031548695 0.010613196 0.002010796 0.021860748 0.006273814 -0.003900037 -0.007937393 0.011716904 -0.002545172 0.008928651 -0.010205022 0.002243163 0.001671966 0.003559014 -0.000739925 -0.011796664 0.017732100 -0.006113768 -0.008185603 0.003569125 -0.001472724 0.002022496 0.013116764 -0.001308158 0.001299806 -0.006690150 0.005293337 -0.013703054 0.000473459 -0.002883258 -0.004171976 0.008741869 -0.001928930 -0.002889145 -0.009321611 -0.013224084 0.019000501 0.005635901 0.002304683 0.001602235 -0.004227188 0.001759816 -0.004501973 0.003292517 -0.001244315 0.006008471 0.002057804 0.000881014 -0.000625058 -0.006484211 0.001223763 0.005042328 0.003820723 0.000319900 -0.004919215 -0.003236315 -0.000460595 0.007132437 -0.004670249 -0.002637639 0.008231678 -0.000788809 0.000932454 -0.006680701 0.000507389 -0.001075063 -0.002255397 0.005901786 -0.001594118 -0.003199969 0.003998186 -0.008560656 -0.002613328 -0.003484346 0.003865943 0.007754161 -0.002334276 -0.005425030 -0.004714428 0.007720234 0.001837278 -0.003449976 0.006351195 -0.005880118 0.003884758 -0.004994227 0.001568556 0.036789511 0.010533408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.979979879613 -839.980135751187 -0.000155871574 -839.980136235155 -0.000000483969 -839.980161645908 -0.000025410753 -839.980160563501 0.000001082407 -839.980162010328 -0.000001446827 -839.980161982351 0.000000027977 -839.980162060276 -0.000000077925 -839.980162061199 -0.000000000923 -839.980162061296 -0.000000000097 -839.980162061293 0.000000000003 -839.980162061 11 8.358819418843e+02 -4.576851345185e+03 1.591325772200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802117 -18.796335 -14.031213 -14.023801 -9.978530 -9.975729 -9.957618 -9.942125 -9.936091 -9.929280 -9.917270 -9.912431 -9.911851 -9.907957 -9.906128 -9.903451 -9.903331 -9.902554 -9.885044 -0.978002 -0.970512 -0.929929 -0.791565 -0.775093 -0.726393 -0.697532 -0.695708 -0.680159 -0.653025 -0.628154 -0.618308 -0.597679 -0.562979 -0.542338 -0.523923 -0.509473 -0.486820 -0.464751 -0.448313 -0.444478 -0.429335 -0.420665 -0.408597 -0.407598 -0.396212 -0.385614 -0.383994 -0.378466 -0.377824 -0.366097 -0.360209 -0.359329 -0.342360 -0.340057 -0.339783 -0.320438 -0.311669 -0.301345 -0.300447 -0.296981 -0.287605 -0.274862 -0.267523 -0.231589 -0.219741 -0.201954 -0.185634 -0.171263 -0.107985 -0.036638 -0.033389 -0.020153 0.004541 0.033628 0.044202 0.076163 0.085572 0.102766 0.103020 0.106443 0.114834 0.115389 0.135214 0.140531 0.148440 0.150507 0.159447 0.161054 0.163001 0.166217 0.167877 0.174811 0.181541 0.184089 0.186405 0.192549 0.201931 0.213002 0.224738 0.225043 0.231219 0.233972 0.239131 0.254601 0.259731 0.272584 0.273305 0.282188 0.285349 0.286012 0.290983 0.292777 0.305059 0.309696 0.318063 0.331027 0.336143 0.345216 0.354680 0.356260 0.360976 0.365576 0.371711 0.374718 0.378997 0.386550 0.394437 0.398042 0.403145 0.407359 0.411855 0.415326 0.415768 0.419584 0.425087 0.427565 0.432752 0.442750 0.452272 0.474301 0.486894 0.492841 0.499338 0.510122 0.520454 0.562258 0.579359 0.593434 0.598699 0.615433 0.626974 0.628069 0.635576 0.642794 0.646800 0.652100 0.688411 0.697689 0.706522 0.717284 0.767498 0.781617 0.791260 0.822542 0.824252 0.844566 0.862997 0.883543 0.897695 0.911412 0.920563 0.964376 0.968760 0.981763 1.003073 1.004733 1.025838 1.033189 1.040702 1.054961 1.069346 1.072843 1.083543 1.091288 1.095222 1.102547 1.126236 1.156572 1.163018 1.192903 1.210867 1.237981 1.247925 1.292609 1.308025 1.317213 1.380120 1.453376 1.470285 1.505276 1.603394 1.759322 1.813268 22.255796 22.298982 22.504761 22.523072 22.535351 22.549143 22.574456 22.580121 22.641266 22.652540 22.668616 22.694267 22.708344 22.775267 22.788175 31.499401 31.628171 41.540376 41.561393 29.116357 29.116326 22.045110 22.045259 15.956843 15.957030 15.958278 15.958074 15.954256 15.954117 15.955590 15.954363 15.954065 15.955997 15.955798 15.954132 15.955227 15.952942 15.955918 2.541600 2.549256 2.092513 1.608351 1.567064 1.746668 1.550480 1.687622 1.696945 1.688333 1.670777 1.586652 1.696735 1.518300 1.547784 1.587345 1.530351 1.610002 1.440136 1.419233 1.491098 1.364275 1.168517 1.398305 1.206265 1.392600 1.360359 1.270108 1.285233 1.188316 1.312305 1.493756 1.053765 1.458304 1.205274 1.205130 1.623250 1.167230 1.576594 1.480611 1.600491 2.097878 2.115688 1.461333 1.433615 1.174942 1.741100 1.630646 1.992152 1.783491 1.505059 1.412925 1.695273 1.831465 2.042511 1.865840 1.335193 1.201653 1.734413 1.260251 1.316752 1.869911 1.247061 1.167490 1.113613 1.443443 1.517286 1.279206 1.644257 1.187569 1.602097 1.325291 1.783635 1.232664 0.889353 1.474922 1.795522 1.480603 1.959909 1.388705 1.162506 1.861081 1.157345 1.418884 1.421750 1.472279 1.874478 1.679712 1.731849 1.406294 1.352064 1.461802 1.340357 2.076979 1.645897 1.612543 1.640838 1.396031 1.389726 1.447328 1.827352 1.446335 1.904924 2.395755 1.389396 1.862877 1.739806 2.097802 2.121235 1.820663 1.550693 2.062709 1.622843 2.038648 1.517500 2.201225 2.234758 1.512794 2.065853 2.316006 2.430882 2.196976 1.534519 1.951339 2.046436 1.487242 2.314732 2.150661 2.392724 2.660334 2.840473 3.058389 2.064591 2.041246 2.060517 2.786044 2.028321 2.373336 2.268023 2.437098 2.578882 2.730200 2.416992 2.358180 2.751609 2.506151 2.551983 2.831812 2.892007 3.036271 2.826676 2.894136 2.965576 2.717564 2.838149 2.918842 2.942674 2.963543 2.891238 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13229 0.85941 0.94274 0.89555 1.10390 1.24812 1.08518 0.28205 0.43099 0.28613 1.13233 0.85935 0.94636 0.90096 1.03477 1.26565 1.12788 0.24446 0.43943 0.30587 1.15987 0.83003 0.89268 0.85288 0.93842 0.85798 1.06552 0.06080 0.27331 0.16969 1.15990 0.83001 0.89438 0.86344 0.93154 0.86738 1.05500 0.05658 0.27376 0.18287 1.17444 0.81393 0.76161 0.38878 0.92037 0.76084 0.88153 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0.81423 0.75344 0.67835 0.73294 0.96196 0.92825 0.07381 0.20025 0.18438 1.17435 0.81432 0.74876 0.68862 0.93061 0.92693 0.77757 0.20746 0.16821 0.09946 0.50654 0.21479 0.50846 0.21799 0.51499 0.24206 0.51663 0.25039 0.51326 0.23167 0.51216 0.27604 0.50678 0.25359 0.50670 0.25413 0.51586 0.25716 0.51579 0.25851 0.51078 0.25359 0.51394 0.26623 0.51112 0.25554 0.51165 0.26362 0.51165 0.26365 0.51268 0.23915 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266366 -0.257072 -0.101170 -0.114863 0.367746 0.007953 -0.003318 0.269779 0.361318 -0.493410 -0.256355 -0.347948 -0.396970 -0.292959 -0.794504 -0.232075 -0.224402 -0.502008 -0.536293 0.278664 0.273558 0.242949 0.232983 0.255064 0.211805 0.239631 0.239171 0.226980 0.225699 0.235636 0.219834 0.233348 0.224728 0.224698 0.248168 0.00000 1.16016725e-01 2.89391654e-01 6.51782676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2949 0.7356 1.6567 1.8365 -92.9650 -113.3193 -100.4547 6.8179 13.4986 7.1648 9.2813 -11.0729 1.7916 6.8179 13.4986 7.1648 -15.7074 55.4363 55.4266 -3.3332 48.0818 93.5799 -17.1282 11.3689 19.2950 -2.9117 -6809.6602 -428.1240 -1505.0079 91.3423 433.9598 -120.0390 -308.2399 113.9549 -258.7158 -1432.6695 -1442.7182 -318.1074 1.5300 40.8375 -16.4920 0 -839.9801621 8.233E-9 3.219E-5 6.9004339,-8.2324567,1.3320228,5.0689168,10.035879,5.3268682 C01 [X(C15H16N2O2)] 0.1160167 0.2893917 0.6517827 @ 0.000020712 -0.000001636 0.000015415 -0.000028997 0.000018075 0.000048934 -0.000089680 0.000068034 0.000112429 0.000165387 -0.000054232 -0.000092985 0.000069191 -0.000011479 -0.000012784 0.000033292 -0.000007384 -0.000002207 -0.000118168 0.000011813 -0.000019145 -0.000031466 0.000026289 -0.000026595 0.000046255 -0.000015724 -0.000007802 -0.000004503 -0.000003575 0.000005283 -0.000031710 -0.000017230 -0.000024992 0.000013385 0.000020094 -0.000000323 -0.000033789 -0.000016141 -0.000020183 -0.000007714 -0.000002154 0.000011466 -0.000002559 0.000029815 0.000010138 0.000001361 0.000009940 0.000034264 0.000020294 -0.000002954 -0.000014848 -0.000025973 -0.000000439 0.000012430 -0.000013321 -0.000012949 -0.000067287 0.000001304 0.000007898 -0.000002632 0.000004318 0.000001257 0.000008140 -0.000009030 -0.000011504 0.000003666 0.000000855 -0.000002774 0.000001686 0.000009130 -0.000002004 0.000001803 0.000000952 -0.000007411 -0.000005650 -0.000005066 -0.000009412 0.000004316 -0.000001682 -0.000015057 -0.000002966 0.000001854 -0.000000981 -0.000002404 -0.000003435 -0.000001656 0.000005879 -0.000009033 0.000000038 -0.000003062 0.000010686 -0.000000259 0.000009535 0.000010993 -0.000001812 0.000001215 0.000004506 0.000000112 0.000005498 0.000001249 0.000001883 0.000007234 0.000000398 0.000003519 0.000006536 240.17269999999985 AuxInfo=1/0/N:15,19,18,16,17,13,14,12,11,10,5,9,7,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35OON2N2C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4s5;s1s6;s2;s8s9;s6;s9s11;s5;s7;s5;s13;s14s16;s1;s2;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000034567 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:15,19,18,16,17,13,14,12,11,10,5,9,7,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35OON2N2C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4s5;s1s6;s2;s8s9;s6;s9s11;s5;s7;s5;s13;s14s16;s1;s2;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8153.inp" -scrdir="/scratch/" chk=000034567-Freq.chk nprocshared=8 mem=31GB #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 000034567 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000039 0.100146 0.029259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.674775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.6634703724 222 520 222 68 68 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:15,19,18,16,17,13,14,12,11,10,5,9,7,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35OON2N2C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4s5;s1s6;s2;s8s9;s6;s9s11;s5;s7;s5;s13;s14s16;s1;s2;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691876 0.000000 2.994280 5.663222 0.000000 4.303070 6.375574 1.315243 0.000000 6.537213 8.701797 3.597521 2.422846 0.000000 2.547943 4.247313 1.417357 2.306777 4.729477 0.000000 5.158615 7.775141 2.312987 1.430470 1.432977 3.605010 0.000000 1.390228 3.688941 2.465972 3.630372 6.028065 1.443001 4.778947 0.000000 3.649678 1.398273 4.269154 4.989519 7.339313 2.852107 6.381651 2.455561 0.000000 2.329822 2.370108 3.756678 4.776990 7.199567 2.470242 6.043745 1.415278 1.406333 0.000000 3.790679 3.740235 2.503303 2.756629 4.980028 1.429625 4.187026 2.459490 2.428981 2.808366 0.000000 4.237618 2.498499 3.785340 4.153006 6.342435 2.479458 5.583392 2.857250 1.428090 2.459470 1.396443 0.000000 7.560061 10.071395 4.755516 3.719714 1.416082 6.004335 2.443805 7.220995 8.696351 8.464366 6.369241 7.742493 0.000000 5.048675 8.443113 2.781612 2.523560 2.477950 4.198861 1.425111 5.059846 7.050285 6.442499 5.122212 6.485884 2.818032 0.000000 7.134672 8.442394 4.151444 2.836450 1.516850 4.932526 2.570214 6.352682 7.164195 7.318212 4.735868 5.965516 2.549052 3.874990 0.000000 7.486763 10.591326 5.000501 4.260286 2.469183 6.376895 2.831850 7.409087 9.194488 8.751489 7.015527 8.411868 1.413198 2.441428 3.856936 0.000000 6.334420 9.848268 4.185718 3.793481 2.859659 5.602814 2.457577 6.445066 8.454710 7.836886 6.480351 7.857850 2.449115 1.405772 4.376480 1.416845 0.000000 1.470923 6.104433 2.829563 4.076862 5.968454 3.102285 4.536642 2.525135 4.964001 3.734998 4.520489 5.295987 6.781392 4.062049 6.847328 6.477282 5.208753 0.000000 6.041782 1.467039 6.555367 7.040512 9.214808 5.158895 8.470232 4.908871 2.455172 3.716491 4.285998 2.891151 10.621543 9.314332 8.718863 11.300622 10.703463 7.403510 0.000000 2.493644 2.571926 4.629578 5.745273 8.162136 3.456206 6.941726 2.166549 2.170127 1.092350 3.900714 3.449719 9.381328 7.191716 8.362505 9.566309 8.558668 3.962343 4.036018 0.000000 4.683893 4.658756 2.698960 2.398095 4.272980 2.152735 3.756885 3.434682 3.433892 3.902244 1.094381 2.172211 5.688080 4.916593 3.794136 6.507745 6.182228 5.190179 4.969969 4.994561 0.000000 5.330379 2.792031 4.663991 4.800964 6.775645 3.463623 6.211584 3.950601 2.203988 3.455727 2.162383 1.093388 8.191527 7.251559 6.161035 8.999872 8.583138 6.375025 2.590271 4.361503 2.506821 0.000000 8.590881 10.842202 5.720861 4.589897 2.169079 6.896459 3.437123 8.173840 9.491398 9.366507 7.106401 8.442597 1.096406 3.914423 2.740334 2.174978 3.440699 7.859360 11.285594 10.319308 6.316220 8.782708 0.000000 4.161459 7.964288 2.469157 2.757016 3.456862 3.813181 2.169645 4.399726 6.599952 5.813001 4.966129 6.248356 3.911608 1.093858 4.738118 3.442092 2.182871 3.042557 8.967244 6.451183 4.998867 7.128244 5.008013 0.000000 8.228578 9.450220 5.239721 3.926716 2.169273 6.033917 3.481667 7.456064 8.201936 8.406492 5.779737 6.958109 2.636894 4.647161 1.103838 4.048694 4.873405 7.893204 9.642026 9.456819 4.792784 7.059991 2.362074 5.605203 0.000000 6.930022 7.935682 4.047393 2.804789 2.175621 4.648497 2.885383 6.061584 6.697251 6.933981 4.318464 5.474564 3.287095 4.231249 1.104383 4.509817 4.888766 6.775848 8.161205 7.986993 3.365048 5.620469 3.518157 4.975338 1.793627 0.000000 6.966998 7.943766 4.064856 2.810746 2.174946 4.662881 2.888494 6.087268 6.706136 6.955624 4.312905 5.469078 3.283297 4.232150 1.104578 4.506168 4.886910 6.818006 8.158181 8.014436 3.337828 5.601911 3.512737 4.976781 1.793484 1.767857 0.000000 8.473559 11.683720 6.077075 5.355747 3.456360 7.462591 3.927657 8.463829 10.286389 9.819729 8.110415 9.506637 2.178151 3.435676 4.726611 1.095826 2.184003 7.388444 12.395847 10.612744 7.587037 10.084346 2.502105 4.352938 4.721870 5.408423 5.403442 0.000000 6.596371 10.466291 4.862003 4.691544 3.955518 6.262893 3.451419 6.922232 9.089975 8.335723 7.277238 8.624168 3.442793 2.173796 5.472327 2.182838 1.095866 5.315628 11.416303 8.955164 7.087688 9.417642 4.346106 2.522794 5.947607 5.965462 5.962983 2.517177 0.000000 2.133043 6.453389 2.581717 3.698409 5.431455 3.109157 4.032703 2.861904 5.247441 4.142359 4.495647 5.403678 6.200732 3.538453 6.353983 5.895329 4.660688 1.102739 7.677667 4.499278 5.035904 6.444310 7.269388 2.583546 7.370420 6.201151 6.489389 6.802032 4.808027 0.000000 2.036394 6.690786 3.927762 5.158104 6.943470 4.145801 5.513744 3.351925 5.686034 4.350355 5.541900 6.200067 7.651914 4.861883 7.896817 7.201170 5.857227 1.101776 8.066825 4.314486 6.263894 7.291295 8.742902 3.784229 8.925408 7.839410 7.889063 8.033622 5.776013 1.817787 0.000000 2.132475 6.458325 2.603172 3.729619 5.471791 3.126103 4.058898 2.869341 5.255149 4.146096 4.512842 5.416865 6.234953 3.534266 6.408198 5.911260 4.656161 1.102883 7.685535 4.497712 5.055800 6.457955 7.310648 2.542649 7.428685 6.505446 6.296801 6.815180 4.783829 1.792657 1.817080 0.000000 6.340752 2.134374 6.556968 6.920938 8.991661 5.211752 8.340731 5.142310 2.780391 4.086844 4.213190 2.876854 10.400692 9.264038 8.403019 11.148757 10.631064 7.636586 1.106723 4.532358 4.767183 2.385454 11.012762 8.995105 9.282875 7.734549 7.929903 12.237724 11.390824 7.754658 8.359258 7.970517 0.000000 6.344444 2.134319 6.560553 6.929231 9.006633 5.215494 8.346581 5.145452 2.782665 4.089134 4.217011 2.879991 10.412944 9.259152 8.430586 11.151923 10.626143 7.640847 1.106743 4.534190 4.770955 2.387004 11.030386 8.982385 9.314940 7.968242 7.756004 12.240174 11.379698 7.964112 8.366017 7.767197 1.810915 0.000000 6.734443 2.047811 7.545571 8.096122 10.299843 6.134407 9.523104 5.722685 3.326538 4.417495 5.350082 3.962537 11.703455 10.319850 9.818270 12.354919 11.716750 8.152174 1.099582 4.496523 6.065054 3.684284 12.379210 9.919539 10.740033 9.253189 9.253348 13.450704 12.395594 8.480186 8.719728 8.486425 1.804210 1.804123 0.000000 C15H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:15,19,18,16,17,13,14,12,11,10,5,9,7,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:35OON2N2C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4s5;s1s6;s2;s8s9;s6;s9s11;s5;s7;s5;s13;s14s16;s1;s2;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7886771 0.1702316 0.1404042 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= 10731 NPrTT= 55062 LenC2= 9170 LenP2D= 29438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.719194163895 -839.806274728489 -0.087080564594 -839.869854885972 -0.063580157483 -839.258734703342 0.611120182629 -839.923693228146 -0.664958524803 -839.975144968540 -0.051451740394 -839.978564769881 -0.003419801342 -839.979835655634 -0.001270885753 -839.979984318225 -0.000148662591 -839.980007957688 -0.000023639463 -839.980146440445 -0.000138482757 -839.980146159355 0.000000281090 -839.980146666148 -0.000000506793 -839.980146705696 -0.000000039548 -839.980146759203 -0.000000053507 -839.980146763609 -0.000000004406 -839.980146763796 -0.000000000187 -839.980146763860 -0.000000000064 -839.980146763867 -0.000000000007 -839.980146764 19 8.358819585125e+02 -4.576851398350e+03 1.591325822701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 4160749568 MDV= 3854211740 LenX= 3854211740 LenY= 3854162015 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922995. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.10D+03 4.24D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 4.88D+02 3.70D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.45D+00 1.63D-01. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.54D-03 3.21D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.23D-07 3.85D-05. 15 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.48D-11 3.35D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.54D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.479 7.155 206.006 -0.202 -0.458 84.791 891.972 -25.011 422.686 -0.694 -1.096 131.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1744.100S 2017-05-10T01:56:36.000+02:00 -18.80212 -18.79633 -14.03121 -14.02381 -9.97853 -9.97573 -9.95762 -9.94212 -9.93609 -9.92928 -9.91727 -9.91243 -9.91186 -9.90795 -9.90612 -9.90345 -9.90333 -9.90256 -9.88504 -0.97800 -0.97051 -0.92993 -0.79156 -0.77509 -0.72639 -0.69753 -0.69571 -0.68016 -0.65302 -0.62815 -0.61831 -0.59768 -0.56298 -0.54234 -0.52392 -0.50947 -0.48682 -0.46475 -0.44831 -0.44448 -0.42933 -0.42066 -0.40860 -0.40760 -0.39621 -0.38561 -0.38399 -0.37847 -0.37782 -0.36610 -0.36021 -0.35933 -0.34236 -0.34006 -0.33978 -0.32044 -0.31167 -0.30135 -0.30044 -0.29698 -0.28761 -0.27486 -0.26752 -0.23159 -0.21974 -0.20195 -0.18564 -0.17126 -0.10798 -0.03664 -0.03339 -0.02015 0.00454 0.03363 0.04420 0.07616 0.08557 0.10277 0.10303 0.10644 0.11483 0.11539 0.13522 0.14053 0.14844 0.15050 0.15945 0.16105 0.16300 0.16622 0.16788 0.17481 0.18154 0.18412 0.18641 0.19255 0.20193 0.21300 0.22474 0.22502 0.23123 0.23397 0.23913 0.25463 0.25973 0.27258 0.27331 0.28220 0.28533 0.28598 0.29102 0.29280 0.30508 0.30971 0.31807 0.33104 0.33615 0.34522 0.35469 0.35627 0.36099 0.36559 0.37171 0.37472 0.37900 0.38656 0.39444 0.39803 0.40316 0.40739 0.41187 0.41533 0.41578 0.41956 0.42509 0.42758 0.43277 0.44276 0.45225 0.47431 0.48690 0.49285 0.49934 0.51012 0.52049 0.56227 0.57938 0.59342 0.59871 0.61544 0.62697 0.62805 0.63557 0.64279 0.64680 0.65208 0.68843 0.69768 0.70651 0.71728 0.76748 0.78161 0.79126 0.82252 0.82427 0.84457 0.86298 0.88353 0.89769 0.91141 0.92056 0.96437 0.96875 0.98175 1.00305 1.00476 1.02583 1.03319 1.04070 1.05496 1.06936 1.07285 1.08355 1.09129 1.09523 1.10255 1.12622 1.15657 1.16301 1.19292 1.21084 1.23797 1.24792 1.29260 1.30803 1.31723 1.38013 1.45337 1.47028 1.50526 1.60341 1.75934 1.81329 22.25579 22.29898 22.50476 22.52307 22.53535 22.54914 22.57446 22.58012 22.64127 22.65254 22.66862 22.69427 22.70834 22.77526 22.78818 31.49940 31.62817 41.54038 41.56140 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266390 -0.257039 -0.101250 -0.114939 0.367756 0.008008 -0.003150 0.269852 0.361148 -0.493462 -0.256356 -0.347855 -0.397040 -0.292931 -0.794484 -0.232131 -0.224423 -0.501934 -0.536315 0.278680 0.273590 0.242965 0.232997 0.255037 0.211792 0.239642 0.239175 0.226997 0.225692 0.235606 0.219822 0.233329 0.224739 0.224709 0.248165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.266390 -0.257039 -0.101250 -0.114939 0.367756 0.008008 -0.003150 0.269852 0.361148 -0.214782 0.017234 -0.104891 -0.164044 -0.037893 -0.103875 -0.005134 0.001268 0.186823 0.161298 0.00000 -1.16680332e-01 -7.13012500e-01 -7.27197399e-03 4.23479217e+02 7.15545669e+00 2.06005682e+02 -2.02352777e-01 -4.57633364e-01 8.47912833e+01 -8.0452 -6.5862 0.0003 0.0006 0.0007 4.5368 12.2906 42.7644 55.3080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1194 42.7218 55.2518 57.3813 88.1997 110.1964 114.2967 166.0225 172.2755 177.9922 188.1087 218.5960 231.3481 236.0128 252.3211 283.4456 294.6090 351.0502 365.9371 373.0477 446.9903 451.1151 482.5788 505.2553 523.3539 543.9384 545.1973 605.7708 623.0198 642.8230 689.8777 720.8294 732.9309 746.4786 776.9360 809.9162 813.6644 862.8916 869.1941 874.8754 895.8307 956.8164 970.6670 979.5864 984.4493 988.6881 1011.2288 1039.1273 1045.7157 1090.6682 1110.5465 1113.3548 1116.0657 1142.4550 1153.6317 1165.6089 1167.6885 1185.1171 1199.9132 1226.4378 1240.7301 1266.9715 1278.6147 1338.2213 1379.4789 1389.5310 1398.3347 1423.5423 1426.4857 1432.7116 1447.2765 1449.8013 1454.6327 1458.2299 1468.2576 1468.8322 1472.3837 1474.8775 1476.1990 1548.3960 1580.2695 1600.3078 1620.4855 2967.1090 2988.5022 2991.8951 3058.3852 3073.2838 3088.5805 3099.0758 3117.8572 3122.1891 3129.2857 3133.6190 3152.9311 3154.5525 3171.9123 3172.6900 3186.7448 3.8938 4.4733 3.0040 4.6541 3.7684 1.0792 4.0953 4.3907 3.2195 3.9866 3.1201 1.8758 4.4992 1.9517 1.3567 3.7518 3.2723 4.0232 3.7279 4.8456 7.6110 2.8959 3.1844 4.8614 6.1275 5.1506 3.6816 6.2256 4.3037 5.2871 6.8138 2.6050 2.2854 5.2322 1.6135 1.5343 4.9692 6.0904 1.6238 1.3286 7.6572 1.3829 1.3148 9.4980 1.5764 1.3297 2.7436 1.9746 1.5625 2.5205 1.2572 1.2437 1.7214 1.4282 1.4317 1.1206 2.0038 1.8607 2.4633 2.7024 3.9559 2.0527 1.6202 8.2219 6.5277 4.0821 1.2782 2.6685 2.1649 1.2960 1.0547 1.1629 1.3574 1.0469 1.0505 2.4969 1.4914 1.4474 1.2239 7.7983 6.7059 6.0170 6.7492 1.0325 1.0360 1.0282 1.1042 1.0968 1.1006 1.1043 1.1056 1.0856 1.1000 1.0903 1.0866 1.0960 1.0959 1.0960 1.0922 0.0003 0.0048 0.0054 0.0090 0.0173 0.0077 0.0315 0.0713 0.0563 0.0744 0.0650 0.0528 0.1419 0.0641 0.0509 0.1776 0.1673 0.2921 0.2941 0.3973 0.8960 0.3472 0.4369 0.7312 0.9888 0.8979 0.6448 1.3460 0.9842 1.2872 1.9107 0.7975 0.7233 1.7178 0.5738 0.5930 1.9383 2.6718 0.7228 0.5991 3.6205 0.7459 0.7299 5.3699 0.9001 0.7658 1.6530 1.2562 1.0067 1.7665 0.9135 0.9083 1.2633 1.0983 1.1226 0.8971 1.6097 1.5398 2.0897 2.3949 3.5880 1.9414 1.5606 8.6752 7.3189 4.6437 1.4726 3.1861 2.5955 1.5674 1.3016 1.4402 1.6922 1.3117 1.3343 3.1739 1.9049 1.8550 1.5714 11.0157 9.8667 9.0790 10.4422 5.3554 5.4514 5.4227 6.0855 6.1035 6.1857 6.2488 6.3322 6.2350 6.3463 6.3082 6.3643 6.4260 6.4966 6.4998 6.5353 0.2857 0.7007 13.0810 1.0468 0.0044 0.8109 1.0383 0.5575 0.3759 0.4638 3.7184 1.1596 4.1351 3.1641 0.0789 0.0194 6.0317 0.7849 4.4262 0.0581 21.6959 1.7605 11.2011 8.0506 21.1223 31.3527 3.6517 8.8159 6.2931 8.7694 3.4034 8.1804 20.1601 0.3807 43.2782 37.7351 0.5073 1.4137 46.5867 0.5682 0.7957 0.8904 1.5130 7.5849 1.9227 0.0330 57.1737 11.2971 9.4396 39.9170 0.1821 0.2167 85.3571 3.7082 85.4465 8.1771 106.1776 45.4661 12.4436 201.2053 186.3994 179.1503 0.2349 81.1249 0.8799 64.1431 12.8425 15.3703 5.6725 11.6772 13.4362 27.6232 3.5664 12.6320 13.9708 2.9626 125.1330 34.7383 19.3056 149.7286 0.7780 1.9900 388.4962 88.2701 29.8905 43.3382 44.2420 15.7121 29.6971 30.4675 48.7702 6.2236 27.9245 19.8534 1.3783 42.4265 28.6315 11.2632 1.7755 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.01 0.27 0.00 0.00 -0.11 0.00 -0.01 -0.22 0.00 0.00 0.14 0.00 0.00 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