Gaussian 09 GINC-KIMIK2068 CBGUSER 000048223 EM64L-G09RevD.01 13-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 260.1607999999998 0 1 AuxInfo=1/0/N:18,12,15,14,10,17,16,13,8,7,20,9,11,19,6,5,3,4,1,2/CRV:1.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:36OO1OO1NNC3C3C3CC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s7;s5s7;s10;s9;s8;s13;s13;s6s12;s14s15;s1s2s11;s3s4s16;s10;s10;s5;s12;s12;s14;s15;s16;s16;s17;s17;s18;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1375.inp" -scrdir="/scratch/" chk=000048223.chk nprocshared=4 mem=3GB #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 000048223 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 16 16 16 16 14 14 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 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 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 0 0 2 2 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 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 R37 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 35 19 20 36 20 9 11 23 17 33 34 8 10 11 9 14 13 12 21 22 19 17 24 25 15 16 18 26 18 27 20 28 29 30 31 32 1.3722 0.981 1.2433 1.3591 0.9809 1.2233 1.3766 1.3692 1.0108 1.4582 1.0192 1.0192 1.423 1.4787 1.3757 1.3967 1.409 1.3993 1.5405 1.0958 1.098 1.4297 1.5278 1.098 1.0981 1.3978 1.4922 1.3995 1.0862 1.3935 1.0879 1.5157 1.096 1.0969 1.0955 1.0952 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 19 20 9 9 11 17 17 33 8 8 10 7 7 9 5 5 8 7 7 7 12 12 21 5 5 7 10 10 10 17 17 24 9 9 15 8 8 18 13 13 18 13 13 13 20 20 28 6 6 6 12 12 30 14 14 15 1 1 2 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 35 36 11 23 23 33 34 34 10 11 11 9 14 14 8 13 13 12 21 22 21 22 22 7 19 19 17 24 25 24 25 25 15 16 16 18 26 26 18 27 27 20 28 29 28 29 29 12 30 31 30 31 31 15 32 32 2 11 11 4 16 16 111.6134 111.855 110.1784 124.9179 124.9035 109.3577 109.6903 106.2746 126.0112 107.7272 126.2616 107.0579 134.1779 118.7642 107.1127 130.2258 122.6615 113.0277 110.9673 109.1848 109.8074 108.6158 104.8896 107.9238 123.3306 128.7455 111.9048 109.3676 109.4056 109.7475 109.6922 106.5778 117.55 122.8311 119.6189 119.2051 121.0107 119.7842 121.0392 120.1975 118.7631 113.4683 110.0984 109.7595 107.9948 108.1358 107.1666 110.3278 109.4147 109.0257 110.1973 110.0544 107.771 120.7801 119.5147 119.7052 119.8035 112.9169 127.2796 122.9853 111.843 125.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 35 35 36 36 11 11 23 23 9 9 23 23 33 33 33 34 34 34 10 10 11 11 8 8 8 11 11 11 8 8 10 10 7 7 14 14 7 7 9 9 5 5 8 8 7 7 7 21 21 21 22 22 22 5 5 7 7 10 10 10 24 24 24 25 25 25 9 9 16 16 9 9 9 15 15 15 8 8 26 26 13 13 27 27 13 13 28 28 29 29 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 20 20 9 9 9 9 11 11 11 11 17 17 17 17 17 17 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 2 11 4 16 8 13 8 13 7 19 7 19 12 30 31 12 30 31 9 14 9 14 12 21 22 12 21 22 5 19 5 19 5 13 5 13 18 26 18 26 15 16 15 16 17 24 25 17 24 25 17 24 25 1 2 1 2 6 30 31 6 30 31 6 30 31 18 27 18 27 20 28 29 20 28 29 15 32 15 32 14 32 14 32 3 4 3 4 3 4 -0.0011 179.9984 0.0198 179.9573 -0.0037 179.9988 179.8438 -0.1537 0.0026 -179.9388 -179.8449 0.2137 176.8669 55.471 -62.1648 60.686 -60.7099 -178.3457 179.9725 -0.0296 -0.0017 179.9962 -89.9955 146.1429 31.0117 89.974 -33.8876 -149.0187 -0.0005 179.9367 -179.9746 -0.0374 0.0032 -179.999 -179.9951 0.0027 -179.9925 0.095 0.0052 -179.9073 179.9933 -0.0044 -0.0039 179.9984 178.219 -59.954 56.4358 -57.2845 64.5424 -179.0677 56.8897 178.7167 -64.8935 -0.0835 179.9159 179.988 -0.0126 179.112 -59.958 58.7596 57.5034 178.4334 -62.849 -59.2695 61.6604 -179.6219 -0.003 -179.865 179.9948 0.1328 89.9964 -31.1678 -148.9039 -90.0012 148.8345 31.0984 -0.0119 179.9852 179.9017 -0.1012 0.0109 -179.9862 179.8749 -0.1222 177.7495 -2.3146 -59.9126 120.0233 55.7421 -124.3221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10044 LenP2D= 32400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.80D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00231 0.00259 0.00389 0.00661 0.01050 0.01524 0.01647 0.01764 0.01867 0.01977 0.02013 0.02030 0.02059 0.02094 0.02124 0.02141 0.02146 0.02172 0.02307 0.02513 0.02695 0.02868 0.03554 0.03621 0.04225 0.04480 0.04707 0.04817 0.05503 0.05670 0.05763 0.06672 0.08204 0.09166 0.09433 0.09911 0.12130 0.12749 0.12867 0.13551 0.14452 0.15511 0.15994 0.16002 0.16009 0.16057 0.16110 0.16287 0.21697 0.21923 0.22079 0.22149 0.23272 0.23376 0.23732 0.24582 0.24831 0.24996 0.25007 0.25098 0.25657 0.26143 0.26276 0.28482 0.29600 0.30196 0.32192 0.33858 0.33910 0.33925 0.34055 0.34152 0.34224 0.34326 0.34634 0.34837 0.35120 0.35236 0.35274 0.37118 0.38325 0.39473 0.41108 0.41726 0.42260 0.43956 0.44486 0.45088 0.45179 0.45853 0.46093 0.47039 0.47978 0.50573 0.51180 0.51304 0.51630 0.52305 0.64411 0.86084 0.92453 RFO step: Lambda=-1.65744382D-07. 1 2 3 0.00099527 0.00000124 0.00000000 0.00000221 0.00000188 0.00000188 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.67469 1.87778 2.37771 2.63104 1.88342 2.37298 2.62214 2.66204 1.93919 2.78840 1.93469 1.93641 2.73254 2.84678 2.66608 2.73015 2.68694 2.68851 2.94149 2.08670 2.09535 2.75402 2.91473 2.08776 2.09720 2.66200 2.88989 2.65309 2.07009 2.70049 2.07231 2.87261 2.09360 2.07907 2.11666 2.09168 2.06964 1.89676 1.91494 1.89926 2.18876 2.17713 2.00592 1.99044 1.95903 2.20722 1.84913 2.22640 1.88043 2.31704 2.08569 1.87914 2.27262 2.13125 1.96422 1.91447 1.91033 1.89368 1.89905 1.88013 1.91676 2.11653 2.24982 1.95496 1.91942 1.91066 1.89667 1.91329 1.86672 2.03473 2.13817 2.10844 2.07058 2.10525 2.10734 2.13169 2.07441 2.07699 1.97295 1.91147 1.91689 1.86296 1.90457 1.89282 1.93088 1.98838 1.88619 1.89596 1.89800 1.86144 2.11188 2.09608 2.07516 2.12128 1.93658 2.22531 2.12788 1.96081 2.19450 0.00632 -3.13124 0.02853 -3.11187 0.00495 3.12651 2.95086 -0.21077 -0.00916 3.12070 -2.95668 0.17319 -2.90376 1.23760 -0.82764 1.08182 -1.06001 -3.12526 3.10530 -0.04328 -0.00625 3.12835 -1.44448 2.72873 0.66942 1.66068 -0.44930 -2.50861 0.00941 -3.11930 -3.10170 0.05277 0.00087 -3.12266 -3.13483 0.02483 -3.13095 0.00625 0.00299 3.14019 3.12855 -0.07780 -0.03558 3.04126 3.11576 -1.05639 0.98973 -1.04558 1.06545 3.11157 0.99543 3.10646 -1.13061 -0.00943 3.13650 3.11799 -0.01927 -3.11322 -0.91848 1.10101 1.04583 -3.04261 -1.02312 -0.98870 1.20605 -3.05765 0.02005 -3.13660 -3.05796 0.06857 1.04896 -1.02576 -3.10267 -2.16006 2.04841 -0.02851 -0.01825 3.13516 3.12774 -0.00204 0.00660 3.13652 -3.11991 0.01001 1.87226 -1.26808 -2.30833 0.83452 -0.26618 2.87666 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00005 0.00008 -0.00006 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00005 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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-0.00013 0.00000 0.00019 -0.00012 -0.00005 -0.00004 0.00005 -0.00004 0.00003 -0.00008 0.00005 -0.00007 0.00005 0.00002 0.00003 0.00001 -0.00004 -0.00103 -0.00050 0.00014 -0.00008 0.00024 0.00056 0.00026 0.00058 -0.00080 0.00000 -0.00073 0.00006 0.00354 0.00353 0.00368 0.00341 0.00339 0.00355 -0.00067 -0.00031 -0.00085 -0.00049 -0.00007 -0.00005 -0.00007 0.00015 0.00016 0.00015 0.00101 0.00014 0.00083 -0.00005 0.00039 0.00010 0.00008 -0.00021 -0.00059 -0.00049 -0.00019 -0.00009 -0.00003 0.00077 0.00034 0.00113 0.00004 0.00006 0.00004 0.00009 0.00011 0.00009 0.00002 0.00004 0.00002 -0.00212 -0.00156 -0.00116 -0.00060 0.00009 0.00004 0.00000 0.00011 0.00006 0.00002 0.00009 0.00005 0.00000 -0.00008 -0.00013 -0.00086 -0.00091 -0.00065 -0.00071 -0.00090 0.00017 0.00012 -0.00008 0.00045 0.00043 0.00035 0.00033 -0.00032 -0.00031 -0.00027 -0.00026 -0.00100 -0.00122 -0.00072 -0.00094 -0.00082 -0.00105 2.67470 1.87777 2.37775 2.63111 1.88340 2.37294 2.62236 2.66193 1.93921 2.78836 1.93466 1.93637 2.73248 2.84674 2.66607 2.73000 2.68695 2.68853 2.94155 2.08667 2.09536 2.75391 2.91474 2.08773 2.09714 2.66199 2.88971 2.65307 2.07009 2.70050 2.07229 2.87261 2.09355 2.07911 2.11660 2.09165 2.06964 1.89666 1.91487 1.89916 2.18848 2.17751 2.00594 1.99062 1.95897 2.20723 1.84912 2.22640 1.88045 2.31706 2.08565 1.87916 2.27251 2.13135 1.96408 1.91458 1.91040 1.89369 1.89908 1.88006 1.91682 2.11664 2.24966 1.95500 1.91937 1.91064 1.89668 1.91327 1.86674 2.03468 2.13819 2.10851 2.07057 2.10532 2.10728 2.13167 2.07446 2.07696 1.97282 1.91179 1.91689 1.86289 1.90444 1.89282 1.93108 1.98827 1.88614 1.89593 1.89805 1.86140 2.11191 2.09600 2.07522 2.12121 1.93663 2.22533 2.12791 1.96082 2.19445 0.00529 -3.13175 0.02867 -3.11194 0.00519 3.12707 2.95111 -0.21018 -0.00996 3.12070 -2.95741 0.17325 -2.90022 1.24113 -0.82396 1.08523 -1.05661 -3.12170 3.10463 -0.04359 -0.00710 3.12786 -1.44454 2.72868 0.66935 1.66083 -0.44914 -2.50846 0.01043 -3.11916 -3.10087 0.05273 0.00126 -3.12257 -3.13474 0.02462 -3.13154 0.00576 0.00280 3.14010 3.12852 -0.07704 -0.03524 3.04239 3.11581 -1.05634 0.98977 -1.04549 1.06556 3.11166 0.99545 3.10650 -1.13058 -0.01154 3.13494 3.11683 -0.01987 -3.11314 -0.91843 1.10102 1.04594 -3.04255 -1.02310 -0.98861 1.20609 -3.05764 0.01997 -3.13673 -3.05882 0.06766 1.04831 -1.02646 -3.10357 -2.15989 2.04852 -0.02858 -0.01780 3.13559 3.12809 -0.00170 0.00628 3.13621 -3.12018 0.00975 1.87126 -1.26931 -2.30905 0.83357 -0.26700 2.87562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000019 0.005528 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.558878e-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 R37 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 35 19 20 36 20 9 11 23 17 33 34 8 10 11 9 14 13 12 21 22 19 17 24 25 15 16 18 26 18 27 20 28 29 30 31 32 1.4154 0.9937 1.2582 1.3923 0.9967 1.2557 1.3876 1.4087 1.0262 1.4756 1.0238 1.0247 1.446 1.5065 1.4108 1.4447 1.4219 1.4227 1.5566 1.1042 1.1088 1.4574 1.5424 1.1048 1.1098 1.4087 1.5293 1.404 1.0954 1.429 1.0966 1.5201 1.1079 1.1002 1.1201 1.1069 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 19 20 9 9 11 17 17 33 8 8 10 7 7 9 5 5 8 7 7 7 12 12 21 5 5 7 10 10 10 17 17 24 9 9 15 8 8 18 13 13 18 13 13 13 20 20 28 6 6 6 12 12 30 14 14 15 1 1 2 3 3 4 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 35 36 11 23 23 33 34 34 10 11 11 9 14 14 8 13 13 12 21 22 21 22 22 7 19 19 17 24 25 24 25 25 15 16 16 18 26 26 18 27 27 20 28 29 28 29 29 12 30 31 30 31 31 15 32 32 2 11 11 4 16 16 108.6765 109.718 108.8197 125.4066 124.7406 114.9306 114.0436 112.244 126.4642 105.9475 127.5631 107.7408 132.7568 119.5013 107.6668 130.2117 122.1116 112.5415 109.6911 109.4536 108.5001 108.8076 107.7236 109.8224 121.2685 128.9051 112.0107 109.9744 109.4725 108.6713 109.6234 106.9551 116.5816 122.5083 120.8047 118.6356 120.6221 120.7418 122.137 118.8549 119.0027 113.0417 109.5194 109.8295 106.7397 109.1237 108.4507 110.6314 113.926 108.0708 108.6307 108.7473 106.6529 121.0016 120.0968 118.8982 121.5405 110.958 127.5011 121.9186 112.346 125.7353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 35 35 36 36 11 11 23 23 9 9 23 23 33 33 33 34 34 34 10 10 11 11 8 8 8 11 11 11 8 8 10 10 7 7 14 14 7 7 9 9 5 5 8 8 7 7 7 21 21 21 22 22 22 5 5 7 7 10 10 10 24 24 24 25 25 25 9 9 16 16 9 9 9 15 15 15 8 8 26 26 13 13 27 27 13 13 28 28 29 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 19 19 20 20 9 9 9 9 11 11 11 11 17 17 17 17 17 17 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 13 13 13 13 12 12 12 12 12 12 12 12 12 19 19 19 19 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 2 11 4 16 8 13 8 13 7 19 7 19 12 30 31 12 30 31 9 14 9 14 12 21 22 12 21 22 5 19 5 19 5 13 5 13 18 26 18 26 15 16 15 16 17 24 25 17 24 25 17 24 25 1 2 1 2 6 30 31 6 30 31 6 30 31 18 27 18 27 20 28 29 20 28 29 15 32 15 32 14 32 14 32 3 4 3 4 3 0.362 -179.4071 1.6346 -178.2968 0.2836 179.1359 169.0716 -12.0761 -0.5248 178.8032 -169.4051 9.9229 -166.3731 70.9094 -47.4205 61.9835 -60.734 -179.064 177.9208 -2.4797 -0.358 179.2414 -82.7624 156.3449 38.3551 95.1497 -25.743 -143.7328 0.5393 -178.7226 -177.7145 3.0236 0.0498 -178.9155 -179.6123 1.4224 -179.3904 0.3579 0.1713 179.9196 179.2527 -4.4578 -2.0384 174.2512 178.52 -60.5269 56.7072 -59.9073 61.0458 178.2798 57.0339 177.987 -64.7789 -0.5401 179.708 178.6476 -1.1044 -178.3745 -52.6249 63.0834 59.9217 -174.3287 -58.6204 -56.6482 69.1015 -175.1903 1.1488 -179.714 -175.2083 3.929 60.101 -58.7714 -177.7699 -123.7626 117.365 -1.6334 -1.0456 179.6313 179.2064 -0.1167 0.3782 179.7093 -178.7578 0.5733 107.2724 -72.6559 -132.2575 47.8143 -15.2512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:18,12,15,14,10,17,16,13,8,7,20,9,11,19,6,5,3,4,1,2/CRV:1.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:36OO1OO1NNC3C3C3CC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s7;s5s7;s10;s9;s8;s13;s13;s6s12;s14s15;s1s2s11;s3s4s16;s10;s10;s5;s12;s12;s14;s15;s16;s16;s17;s17;s18;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263754 0.000000 6.455060 8.144920 0.000000 5.899519 7.106964 2.270229 0.000000 2.718968 3.628427 4.776433 3.904224 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13225 0.85950 0.94470 0.87467 1.21459 1.00637 1.26296 0.43290 0.21676 0.50553 1.13249 0.85919 0.97214 0.85742 1.05449 1.28957 1.04624 0.22402 0.43771 0.37260 1.13228 0.85945 0.95107 0.86752 1.07329 1.20292 1.20269 0.27378 0.43097 0.40058 1.13250 0.85918 0.97638 0.84009 1.23068 1.08229 1.08154 0.42133 0.37848 0.19852 1.15905 0.83113 0.82533 0.71423 1.00479 1.00420 1.14671 0.16382 0.15353 0.41687 1.15942 0.83097 0.84754 0.78708 0.93411 1.10885 1.01580 0.15082 0.39097 0.29021 1.17427 0.81374 0.75118 0.38449 0.92581 0.89969 0.80408 -0.16726 -0.06244 0.15777 1.17421 0.81373 0.75118 0.42813 0.90552 0.93802 0.83038 -0.10816 -0.06839 0.18845 1.17424 0.81370 0.76054 0.30329 0.96346 0.82988 0.84268 -0.01009 0.08106 0.19808 1.17416 0.81414 0.71865 0.68640 0.87321 0.94692 0.89531 0.09282 0.21282 0.15333 1.17416 0.81388 0.75437 0.33756 0.82713 0.95088 0.88564 0.00759 0.02944 0.20866 1.17428 0.81417 0.72929 0.60238 0.85986 0.92859 0.87993 0.04945 0.20071 0.14309 1.17425 0.81395 0.74826 0.34159 0.88749 0.92345 0.82430 -0.12667 -0.17048 0.13257 1.17434 0.81398 0.74965 0.56736 0.92697 0.91987 0.78098 0.17000 0.10403 0.23647 1.17435 0.81399 0.75260 0.55895 0.92660 0.92066 0.78740 0.17863 0.05346 0.23679 1.17414 0.81410 0.72323 0.70861 0.89877 0.93470 0.89961 0.14143 0.22716 0.16286 1.17429 0.81427 0.73348 0.60763 0.86063 0.93772 0.84959 0.10671 0.25724 0.09389 1.17435 0.81410 0.75232 0.50965 0.90458 0.94010 0.79010 -0.01955 0.15926 0.22364 1.17449 0.81376 0.80046 0.18740 0.85423 0.87745 0.76611 0.11146 0.15707 0.16418 1.17460 0.81399 0.80938 0.20285 0.80519 0.75039 0.90219 0.10523 0.16007 0.10257 0.51256 0.23387 0.51822 0.27764 0.49199 0.17391 0.51391 0.23555 0.51883 0.28740 0.52008 0.23707 0.52005 0.24397 0.51241 0.24250 0.50883 0.21743 0.52483 0.29310 0.52055 0.25009 0.51995 0.25061 0.51244 0.22779 0.51153 0.24235 0.47441 0.13444 0.47691 0.14015 2.8373 -0.8457 -1.1144 3.1635 -107.3821 -98.1777 -123.5108 16.2851 -9.5622 -1.0753 2.3081 11.5125 -13.8206 16.2851 -9.5622 -1.0753 135.1949 44.7002 -0.5720 8.4476 -53.4152 40.6570 5.3243 6.6892 -7.0105 11.8625 -5765.0727 -1656.2888 -386.9460 545.6229 -82.8216 -66.0635 -39.6100 -25.8970 6.9420 -1271.3223 -1299.9153 -419.6162 96.4862 61.6631 -13.4706 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 0 260.1607999999998 AuxInfo=1/0/N:18,12,15,14,10,17,16,13,8,7,20,9,11,19,6,5,3,4,1,2/CRV:1.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:36OO1OO1NNC3C3C3CC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s7;s5s7;s10;s9;s8;s13;s13;s6s12;s14s15;s1s2s11;s3s4s16;s10;s10;s5;s12;s12;s14;s15;s16;s16;s17;s17;s18;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334442 0.000000 6.309418 7.956194 0.000000 4.067590 5.938821 2.316043 0.000000 2.697396 3.684999 4.560028 2.882078 0.000000 7.477457 5.682110 11.242785 9.890279 7.010922 0.000000 3.738242 3.111057 6.412434 5.062860 2.307106 5.028750 0.000000 4.574104 4.465041 5.554224 4.660278 2.286785 5.793489 1.445997 0.000000 4.070909 4.710955 4.281959 3.306901 1.387577 6.961927 2.334801 1.444733 0.000000 4.618208 3.170801 7.865288 6.523478 3.771393 3.869539 1.506453 2.636201 3.798715 0.000000 2.367030 2.437148 5.869592 4.132013 1.408690 5.932383 1.410830 2.280874 2.273959 2.617482 0.000000 5.349559 3.822480 8.830749 7.465351 4.593203 2.481965 2.547578 3.431424 4.573054 1.556569 3.519524 0.000000 5.199983 6.103335 3.424440 3.209118 2.549208 8.056330 3.694005 2.509288 1.422699 5.093649 3.670938 5.771999 0.000000 5.995734 5.738042 6.047531 5.643488 3.624389 5.934638 2.627587 1.421865 2.476312 3.311199 3.687305 3.885333 2.901525 0.000000 6.447995 7.041055 4.176583 4.501610 3.751710 8.115062 4.240499 2.821592 2.408732 5.418721 4.627364 6.003700 1.408670 2.465760 0.000000 5.425905 6.828129 2.420447 2.473318 3.150123 9.316995 4.909205 3.921286 2.588677 6.383206 4.513687 7.034950 1.529266 4.427845 2.555274 0.000000 6.548296 4.659354 10.276036 8.921240 6.062993 1.475557 3.913359 4.813314 6.046284 2.569344 4.893166 1.542410 7.231745 5.056925 7.347654 8.541679 0.000000 6.786361 6.895063 5.449860 5.561146 4.172269 7.164674 3.837451 2.430253 2.806256 4.696191 4.641550 5.210839 2.483575 1.403955 1.429035 3.882226 6.396304 0.000000 1.415384 1.258232 6.746659 4.711671 2.497900 6.190144 2.587845 3.713349 3.657129 3.245624 1.457364 4.025069 4.997690 5.095020 6.049760 5.613535 5.177643 6.096743 0.000000 5.069071 6.741186 1.392289 1.255726 3.279955 10.075465 5.299150 4.556666 3.173075 6.790334 4.641663 7.673367 2.543456 5.269875 3.660546 1.520118 9.153702 4.891593 5.504776 0.000000 4.314636 2.475546 8.296686 6.765591 4.117942 4.162727 2.147030 3.484866 4.449946 1.104232 2.781544 2.175550 5.820569 4.310801 6.295680 6.999984 2.795548 5.672683 2.908781 7.210388 0.000000 5.518580 4.115274 8.076883 6.991672 4.406730 4.137766 2.147436 2.831868 4.163475 1.108813 3.422567 2.182941 5.313729 3.080606 5.394094 6.716807 2.779154 4.463441 4.178407 7.137086 1.787251 0.000000 2.432229 4.041348 4.100266 2.089984 1.026177 7.912897 3.283761 3.273334 2.151360 4.705005 2.164483 5.527448 2.918291 4.555500 4.272960 3.009186 6.983141 4.934549 2.784849 2.778214 4.920239 5.364735 0.000000 4.830001 3.373139 8.883005 7.318369 4.452710 2.718601 2.810672 3.814216 4.686044 2.195078 3.365943 1.104792 5.923121 4.518244 6.353448 7.020677 2.165792 5.765042 3.609625 7.632507 2.517972 3.099815 5.281478 0.000000 5.893253 4.693137 8.630398 7.479046 4.671135 2.709581 2.775351 3.183794 4.363078 2.192318 3.871952 1.109790 5.372518 3.329231 5.413415 6.681757 2.181833 4.541298 4.662332 7.512257 3.092888 2.545024 5.648039 1.779694 0.000000 6.617148 5.981200 7.096850 6.664954 4.479585 5.329107 2.963924 2.192825 3.476140 3.121214 4.252260 3.552883 3.996912 1.095447 3.461633 5.522667 4.460557 2.177937 5.549509 6.342302 4.155605 2.616711 5.459438 4.391176 2.957983 0.000000 7.357482 8.094560 4.097163 4.926344 4.684229 9.081674 5.335815 3.917882 3.407841 6.505954 5.666475 7.047694 2.162848 3.446585 1.096618 2.744934 8.372444 2.182736 7.064856 3.881318 7.389940 6.442339 5.067613 7.391235 6.396223 4.351631 0.000000 5.164957 6.684683 3.198651 2.707485 3.156117 9.169880 5.044156 4.225772 2.885799 6.508291 4.499361 6.977673 2.167544 4.875470 3.253396 1.107884 8.515142 4.475303 5.466777 2.123275 7.100561 6.995923 2.915523 6.801531 6.630372 5.944424 3.494371 0.000000 6.524571 7.898725 2.442034 3.316231 4.214899 10.057221 5.808112 4.672414 3.479288 7.239982 5.547815 7.845465 2.165772 4.899198 2.629897 1.100197 9.329958 4.056478 6.695817 2.148720 7.928230 7.477515 4.106881 7.892780 7.383843 5.970627 2.355812 1.791471 0.000000 7.150835 5.283251 10.384569 9.210885 6.427262 2.184589 4.150861 4.884749 6.240609 2.741873 5.311464 2.176571 7.354181 4.885747 7.305075 8.758093 1.120086 6.209587 5.746595 9.362711 3.055042 2.483656 7.390330 3.084337 2.567880 4.108603 8.302391 8.864724 9.484667 0.000000 6.337839 4.218434 10.627614 9.111759 6.293954 2.101351 4.219923 5.345220 6.489654 2.823060 4.992901 2.168316 7.775527 5.785133 8.034680 9.022513 1.106872 7.166435 4.976962 9.483179 2.596492 3.152590 7.137391 2.474347 3.087353 5.264792 9.094509 8.979862 9.885165 1.786152 0.000000 7.869162 7.871856 6.172528 6.543356 5.266871 7.564500 4.773861 3.429451 3.900987 5.439297 5.685861 5.847880 3.458455 2.170872 2.180434 4.734352 6.880135 1.095207 7.134153 5.777710 6.450058 5.049769 6.023511 6.499071 5.080786 2.513127 2.490013 5.355234 4.708140 6.568166 7.728291 0.000000 8.241143 6.305790 12.213691 10.828027 7.946205 1.023796 5.927210 6.749256 7.938440 4.668773 6.807825 3.399375 9.054426 6.869683 9.101229 10.323033 2.121080 8.111872 6.948215 11.049025 4.811271 4.861916 8.833933 3.606226 3.709904 6.200888 10.067828 10.179559 11.071091 2.620009 2.389922 8.469833 0.000000 7.917392 6.315065 11.173588 9.977623 7.134721 1.024703 5.206886 5.730398 6.910834 4.199802 6.204111 2.761706 7.870792 5.673955 7.789419 9.150768 2.111720 6.790599 6.658482 10.039975 4.717006 4.368398 8.068702 3.097545 2.557709 5.031987 8.690759 9.008098 9.804366 2.548934 2.992261 7.085996 1.700718 0.000000 0.993679 2.395360 7.142404 4.863729 3.688535 7.811484 4.519800 5.483082 5.056428 5.193202 3.222554 5.859141 6.192727 6.900457 7.439611 6.373877 6.915653 7.746735 1.972679 5.940446 4.714048 6.119167 3.392500 5.258732 6.516199 7.457056 8.350802 6.072877 7.468592 7.573088 6.560184 8.823270 8.493475 8.346173 0.000000 6.347343 8.078066 0.996661 2.396047 4.944779 11.772151 6.830896 6.119667 4.870389 8.256328 6.179115 9.320478 4.214334 6.710924 5.030903 3.288462 10.737058 6.226021 6.898278 1.966763 8.573469 8.476303 4.369773 9.354549 9.220887 7.731146 5.019796 3.975016 3.426802 10.845166 11.001918 6.970040 12.719354 11.774716 7.097809 0.000000 0.5148410 0.1966171 0.1486119 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= 222 222 222 223 223 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10072 LenP2D= 32366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.29D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.838742574318 -951.985390502539 -0.146647928221 -952.103528596499 -0.118138093961 -951.248364290907 0.855164305592 -952.241525643648 -0.993161352741 -952.295635583977 -0.054109940329 -952.313761152781 -0.018125568804 -952.315750604858 -0.001989452077 -952.315996336305 -0.000245731447 -952.316003740981 -0.000007404677 -952.316005896570 -0.000002155588 -952.316162751540 -0.000156854971 -952.316163065809 -0.000000314269 -952.316162968473 0.000000097336 -952.316163118201 -0.000000149728 -952.316163121367 -0.000000003166 -952.316163121654 -0.000000000286 -952.316163121656 -0.000000000002 -952.316163121686 -0.000000000030 -952.316163122 19 9.492230981807e+02 -5.259773412442e+03 1.841238187438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11628072e+00 -3.32732493e-01 -4.38441275e-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 36 8 8 8 8 7 7 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 0.031900682 0.009768849 -0.011301914 -0.026789996 -0.000014766 0.008059266 0.017566067 0.010020525 -0.024172126 -0.004890301 -0.002436252 0.040910567 0.036858103 0.013259519 -0.014275100 -0.010804711 -0.000714619 -0.009775484 -0.024302447 -0.014494100 0.012483868 -0.012556928 -0.017701093 0.006041353 0.018678366 0.010612611 -0.006629927 -0.008210655 -0.006661826 0.008216711 -0.004522923 0.004677583 -0.000292550 -0.000800599 0.004055468 0.003262403 0.011257216 -0.005351040 -0.002878158 -0.004377010 -0.008409163 0.002748372 0.010018219 0.006427104 -0.004508734 0.001344646 0.003750817 -0.005042168 0.006063986 0.003113163 -0.000028667 -0.018494374 -0.011476899 0.007946376 -0.007233471 0.002235309 0.002230396 -0.014940972 -0.008051751 -0.016431934 -0.002896267 0.006780524 -0.001080891 0.000621983 -0.007547046 0.003322641 0.001086328 0.007459385 -0.000727970 -0.002747207 0.004020943 -0.002224009 0.002847587 -0.006216199 -0.003879924 -0.005528081 -0.002698634 0.002263296 0.006058277 -0.000588687 -0.001918204 0.002944251 0.006100104 -0.006945949 0.004315297 0.000113193 -0.004329253 0.007365976 -0.007212372 0.014655547 -0.001188581 0.006142937 0.003102332 0.000198945 -0.005759259 0.000858288 -0.013329361 0.002446185 -0.000050726 0.005478020 -0.005360523 -0.010292509 -0.006824486 0.006412304 0.001054624 0.005834420 0.003297706 0.009630158 0.040910567 0.010551361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.341493282819 -952.341525935379 -0.000032652560 -952.341525869739 0.000000065641 -952.341526131721 -0.000000261982 -952.341526190011 -0.000000058290 -952.341526202197 -0.000000012186 -952.341526202693 -0.000000000496 -952.341526202793 -0.000000000100 -952.341526202820 -0.000000000026 -952.341526203 9 9.478565568790e+02 -5.241213661722e+03 1.832900572106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V -18.831206 -18.803427 -18.787135 -18.757664 -14.038804 -13.962861 -10.059395 -10.033600 -9.947083 -9.946274 -9.937040 -9.932288 -9.915975 -9.912951 -9.910980 -9.910835 -9.910556 -9.906769 -9.892720 -9.882991 -1.037965 -1.006175 -0.956651 -0.926454 -0.902344 -0.788035 -0.780317 -0.746796 -0.718991 -0.686989 -0.679356 -0.657582 -0.615255 -0.599392 -0.578932 -0.550347 -0.534058 -0.524120 -0.496087 -0.491822 -0.466970 -0.457020 -0.438183 -0.436543 -0.433697 -0.421479 -0.408959 -0.405660 -0.399962 -0.396589 -0.394836 -0.376611 -0.372638 -0.369433 -0.365659 -0.353688 -0.350624 -0.337668 -0.333522 -0.320651 -0.312360 -0.307018 -0.299501 -0.294291 -0.291614 -0.278225 -0.268808 -0.257801 -0.245404 -0.228316 -0.210305 -0.188446 -0.164299 -0.086216 -0.070760 -0.029766 -0.014373 0.022470 0.042503 0.057400 0.070164 0.085430 0.087795 0.098762 0.105654 0.113641 0.117828 0.122448 0.125039 0.133247 0.142450 0.147545 0.148644 0.149593 0.155461 0.163556 0.168405 0.175345 0.186663 0.190356 0.199944 0.211105 0.214651 0.219917 0.222657 0.231500 0.235250 0.237613 0.246176 0.252939 0.266117 0.270514 0.272467 0.283915 0.291017 0.297637 0.303775 0.310084 0.319647 0.329188 0.333644 0.340415 0.342747 0.348666 0.354238 0.361638 0.367628 0.372132 0.383420 0.388822 0.399930 0.404905 0.412705 0.416040 0.424767 0.428850 0.436471 0.446346 0.449790 0.456794 0.462893 0.484598 0.491826 0.495978 0.504999 0.508402 0.515197 0.542756 0.547458 0.564003 0.571592 0.588077 0.600720 0.602224 0.614101 0.618467 0.631681 0.637588 0.639673 0.653132 0.673312 0.685948 0.695862 0.716671 0.732932 0.754772 0.768804 0.777951 0.788485 0.805204 0.814402 0.841553 0.848980 0.866123 0.876405 0.896942 0.909452 0.916048 0.932901 0.943594 0.954800 0.963280 0.970210 0.983395 0.990439 1.008519 1.015190 1.027357 1.054250 1.057524 1.068863 1.099638 1.106154 1.125434 1.164932 1.174736 1.194743 1.211760 1.224523 1.236725 1.245712 1.260248 1.289314 1.311859 1.404486 1.444757 1.464819 1.523530 1.570794 1.638133 1.651582 1.734354 22.285756 22.417223 22.464206 22.544535 22.556434 22.577510 22.617594 22.631682 22.659820 22.677417 22.684690 22.709190 22.764582 22.814177 31.478761 31.532044 41.428536 41.471077 41.500359 41.552660 29.116049 29.116365 29.117184 29.117232 22.044234 22.050097 15.957727 15.956188 15.952375 15.953417 15.954930 15.955136 15.953828 15.955149 15.953551 15.960268 15.952966 15.955915 15.956612 15.957668 2.514048 2.493198 2.848318 2.840343 1.825770 1.765270 1.539238 1.573826 1.557097 1.700671 1.563252 1.702349 1.704729 1.518226 1.832495 1.564561 1.719960 1.472407 1.434059 1.453814 1.670651 1.772653 1.553100 1.307088 1.465722 1.600409 1.882682 1.472365 1.432035 1.373123 1.602501 1.559961 1.449616 1.374162 1.401784 2.162190 1.346798 2.176954 1.420113 1.511158 1.358815 1.420796 1.332976 2.272796 1.340681 1.159451 2.338130 2.215881 1.460247 2.455274 1.368266 1.489367 1.620016 1.863421 2.312812 1.662129 1.622610 1.559471 1.595585 2.021121 1.176880 1.591520 1.191484 1.422152 1.938803 1.484986 1.102150 1.281114 1.678694 1.224303 1.346525 1.429616 2.068535 1.393907 1.361529 1.491389 1.423677 1.427748 1.409731 1.570135 1.352261 1.555245 1.474650 1.345521 1.387513 1.488553 1.691715 1.723931 1.518947 1.678232 1.625313 1.458002 1.442128 1.508725 1.687962 1.696848 1.263616 1.788512 1.321510 1.979748 1.475779 1.964269 1.975871 1.703930 2.008222 1.597846 1.812258 1.833445 1.793220 2.011020 2.094747 2.010168 2.043889 2.019276 2.065220 1.970400 2.152202 1.825376 2.360807 2.697699 2.116969 1.907203 2.416874 2.586222 2.240184 2.141636 2.150512 2.031097 2.269378 2.012905 2.263127 2.641748 2.066928 2.142518 2.423184 2.993578 2.362979 2.355728 2.194444 2.410236 2.644489 2.566694 2.621244 2.730352 2.508161 2.844369 2.513340 2.613830 2.714398 2.327349 2.609006 2.653360 2.492996 2.786335 2.965795 2.927090 2.813387 2.747605 2.688707 2.950545 3.163016 2.964960 2.907883 2.769290 2.617722 2.917698 2.874037 2.687963 2.791160 2.568055 2.760546 2.980040 2.755861 2.957037 2.628789 2.647001 2.999419 3.224066 3.009652 2.947108 2.956877 2.725471 2.995604 2.745611 3.101761 3.040335 3.000512 3.826251 4.764676 4.811109 5.105768 5.202625 57.410740 57.399234 57.410457 57.410886 57.405894 57.411594 57.398556 57.396985 57.396119 57.392699 57.386423 57.401678 57.392615 57.385515 80.073439 80.071978 105.854710 105.852543 105.844345 105.841377 9.478565568790D+02 PT7243.400S 2017-05-13T10:58:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N 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 -0.450228 -0.245873 -0.394552 -0.200993 -0.419645 -0.515762 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85940 0.95053 0.89516 1.18651 0.99551 1.26387 0.42665 0.22831 0.51444 1.13253 0.85916 0.97495 0.86123 1.04858 1.28343 1.04190 0.23827 0.43622 0.37375 1.13238 0.85935 0.95829 0.88134 1.09422 1.19311 1.15495 0.32077 0.41651 0.38533 1.13252 0.85920 0.97317 0.86029 1.18436 1.06334 1.13338 0.40480 0.24547 0.40483 1.15913 0.83107 0.82523 0.75648 0.99515 0.99816 1.12674 0.18878 0.15536 0.42011 1.15929 0.83123 0.83084 0.76183 0.93501 1.09673 1.04719 0.17292 0.38017 0.35707 1.17435 0.81381 0.74875 0.42768 0.90963 0.88741 0.79190 -0.15299 -0.07212 0.16880 1.17429 0.81379 0.74823 0.47542 0.88623 0.92674 0.81891 -0.11569 -0.07068 0.19864 1.17430 0.81375 0.75485 0.38150 0.93826 0.82704 0.83455 -0.04262 0.07591 0.18625 1.17422 0.81416 0.71730 0.70109 0.85746 0.94338 0.88806 0.09642 0.21042 0.14607 1.17427 0.81394 0.75121 0.39949 0.81269 0.92895 0.86787 -0.00466 -0.00225 0.21573 1.17433 0.81418 0.72870 0.60856 0.85319 0.91957 0.87379 0.04384 0.21660 0.13553 1.17432 0.81398 0.74782 0.38052 0.86338 0.91505 0.82386 -0.11813 -0.16291 0.15591 1.17437 0.81400 0.74991 0.57414 0.92141 0.91573 0.77725 0.17135 0.09689 0.23713 1.17440 0.81404 0.75093 0.58218 0.91457 0.90899 0.78385 0.17643 0.08306 0.24764 1.17419 0.81415 0.72355 0.71200 0.91398 0.90146 0.89517 0.16101 0.16451 0.16415 1.17436 0.81431 0.73131 0.61564 0.85672 0.91975 0.83841 0.10530 0.22712 0.10240 1.17438 0.81414 0.75133 0.52336 0.89114 0.93305 0.78814 -0.01430 0.15563 0.22760 1.17459 0.81378 0.79786 0.25434 0.83078 0.87219 0.75118 0.10327 0.15274 0.17132 1.17472 0.81390 0.81374 0.24335 0.76901 0.86521 0.77463 0.07911 0.09623 0.14193 0.50851 0.24209 0.51258 0.28810 0.46909 0.14086 0.51154 0.24395 0.51420 0.29292 0.51548 0.24298 0.51589 0.25431 0.50396 0.24121 0.50892 0.24082 0.51479 0.31226 0.51588 0.26587 0.51578 0.25902 0.50333 0.22229 0.50309 0.23854 0.47244 0.14237 0.47133 0.14585 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 36 O O O O N N 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 -0.452736 -0.250016 -0.396246 -0.261361 -0.456218 -0.572266 0.302781 0.144111 0.056204 -0.548578 0.042758 -0.368297 0.406189 -0.432183 -0.436084 -0.624156 -0.385332 -0.244461 0.077952 0.228175 0.249403 0.199319 0.390050 0.244508 0.192879 0.241546 0.229795 0.254826 0.250262 0.172954 0.218258 0.225197 0.274383 0.258373 0.385188 0.382823 0.00000 1.07236552e+00 -7.96875832e-01 -9.57629739e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7257 -2.0255 -0.0243 3.3959 -101.5684 -106.1442 -118.1570 12.5623 -3.5676 0.1398 7.0548 2.4790 -9.5338 12.5623 -3.5676 0.1398 63.0006 9.9917 11.4407 -0.0356 -44.0854 32.2326 35.8050 3.8769 -3.2300 12.9015 -5347.1185 -1930.4835 -351.4225 363.9726 133.5942 -200.1870 -65.7078 90.9115 -51.8747 -1362.7297 -1104.1955 -463.1212 79.8853 89.7473 -24.1452 0 -952.3415262 9.159E-9 3.452E-5 5.2451056,1.8430642,-7.0881698,9.3397609,-2.6524553,0.1039147 C01 [X(C14H16N2O4)] 1.0723655 -0.7968758 -0.0095763 @ 0.000032284 0.000010151 0.000036108 -0.000015537 0.000005873 0.000010465 0.000062482 -0.000036280 0.000005203 0.000001501 -0.000046563 -0.000038540 -0.000027908 0.000121951 0.000049549 0.000027870 0.000006506 -0.000037426 -0.000040848 -0.000032164 -0.000070356 0.000037541 0.000071160 0.000030666 -0.000032635 -0.000141337 -0.000022655 0.000022936 0.000016558 0.000008256 0.000095397 0.000030467 0.000044525 -0.000013831 0.000000906 -0.000020552 0.000055811 0.000062179 -0.000022443 0.000001967 -0.000008645 0.000029944 0.000005594 -0.000000242 0.000021869 -0.000069169 -0.000008224 0.000006402 0.000013391 0.000017996 0.000018428 0.000001864 -0.000002009 -0.000002778 -0.000008215 -0.000049659 -0.000041158 -0.000091590 0.000067177 0.000048629 -0.000005178 -0.000006712 -0.000002167 -0.000000859 0.000005833 0.000001092 -0.000030938 -0.000025036 -0.000063992 0.000002128 -0.000001462 0.000008118 -0.000003700 0.000006566 0.000009747 0.000005690 -0.000000206 0.000009400 -0.000006802 -0.000004415 0.000003329 0.000034641 0.000000171 0.000017375 0.000019751 -0.000012073 -0.000004875 0.000007702 0.000000411 -0.000018890 -0.000007608 -0.000013796 0.000004788 -0.000009339 -0.000000047 -0.000006299 -0.000007329 0.000007367 0.000000227 -0.000027020 -0.000029080 0.000020008 -0.000010651 -0.000008863 -0.000017264 -0.000019393 -0.000004459 -0.000014732 260.1607999999998 AuxInfo=1/0/N:18,12,15,14,10,17,16,13,8,7,20,9,11,19,6,5,3,4,1,2/CRV:1.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:36OO1OO1NNC3C3C3CC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s7;s5s7;s10;s9;s8;s13;s13;s6s12;s14s15;s1s2s11;s3s4s16;s10;s10;s5;s12;s12;s14;s15;s16;s16;s17;s17;s18;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000048223 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:18,12,15,14,10,17,16,13,8,7,20,9,11,19,6,5,3,4,1,2/CRV:1.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:36OO1OO1NNC3C3C3CC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s7;s5s7;s10;s9;s8;s13;s13;s6s12;s14s15;s1s2s11;s3s4s16;s10;s10;s5;s12;s12;s14;s15;s16;s16;s17;s17;s18;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12853.inp" -scrdir="/scratch/" chk=000048223-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 000048223 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 16 16 16 16 14 14 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 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 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 0 0 2 2 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 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| 0.000243 0.000058 0.107557 0.028719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.415109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.1150146848 232 544 232 73 73 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 36 36 36 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 0 260.1607999999998 AuxInfo=1/0/N:18,12,15,14,10,17,16,13,8,7,20,9,11,19,6,5,3,4,1,2/CRV:1.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:36OO1OO1NNC3C3C3CC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s7;s5s7;s10;s9;s8;s13;s13;s6s12;s14s15;s1s2s11;s3s4s16;s10;s10;s5;s12;s12;s14;s15;s16;s16;s17;s17;s18;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334442 0.000000 6.309417 7.956194 0.000000 4.067590 5.938821 2.316043 0.000000 2.697395 3.684998 4.560028 2.882079 0.000000 7.477457 5.682110 11.242785 9.890279 7.010921 0.000000 3.738242 3.111057 6.412433 5.062860 2.307106 5.028750 0.000000 4.574104 4.465041 5.554224 4.660278 2.286785 5.793489 1.445997 0.000000 4.070908 4.710954 4.281959 3.306902 1.387577 6.961926 2.334801 1.444733 0.000000 4.618207 3.170801 7.865288 6.523478 3.771393 3.869539 1.506452 2.636201 3.798715 0.000000 2.367030 2.437148 5.869593 4.132014 1.408690 5.932382 1.410830 2.280874 2.273959 2.617482 0.000000 5.349559 3.822480 8.830749 7.465351 4.593203 2.481964 2.547578 3.431425 4.573054 1.556570 3.519524 0.000000 5.199982 6.103334 3.424440 3.209118 2.549208 8.056329 3.694004 2.509287 1.422699 5.093648 3.670938 5.771999 0.000000 5.995734 5.738043 6.047532 5.643488 3.624389 5.934637 2.627587 1.421865 2.476312 3.311199 3.687306 3.885334 2.901525 0.000000 6.447994 7.041055 4.176583 4.501610 3.751710 8.115062 4.240499 2.821591 2.408732 5.418721 4.627364 6.003700 1.408670 2.465760 0.000000 5.425904 6.828129 2.420447 2.473319 3.150123 9.316994 4.909205 3.921285 2.588677 6.383205 4.513688 7.034950 1.529266 4.427845 2.555273 0.000000 6.548297 4.659354 10.276037 8.921241 6.062994 1.475556 3.913360 4.813315 6.046285 2.569345 4.893166 1.542410 7.231745 5.056925 7.347655 8.541679 0.000000 6.786360 6.895063 5.449860 5.561146 4.172269 7.164674 3.837451 2.430252 2.806256 4.696191 4.641550 5.210840 2.483575 1.403955 1.429035 3.882225 6.396305 0.000000 1.415384 1.258232 6.746659 4.711671 2.497900 6.190144 2.587845 3.713350 3.657129 3.245624 1.457365 4.025069 4.997690 5.095021 6.049761 5.613536 5.177644 6.096743 0.000000 5.069071 6.741186 1.392288 1.255726 3.279955 10.075465 5.299150 4.556666 3.173075 6.790334 4.641663 7.673367 2.543456 5.269876 3.660546 1.520118 9.153703 4.891593 5.504777 0.000000 4.314636 2.475546 8.296687 6.765591 4.117942 4.162727 2.147031 3.484867 4.449946 1.104232 2.781544 2.175550 5.820568 4.310801 6.295680 6.999984 2.795548 5.672683 2.908781 7.210389 0.000000 5.518579 4.115274 8.076883 6.991672 4.406730 4.137765 2.147436 2.831868 4.163475 1.108813 3.422567 2.182941 5.313729 3.080606 5.394094 6.716807 2.779154 4.463442 4.178407 7.137086 1.787251 0.000000 2.432229 4.041348 4.100267 2.089985 1.026177 7.912896 3.283761 3.273334 2.151360 4.705004 2.164484 5.527448 2.918290 4.555500 4.272960 3.009186 6.983141 4.934549 2.784849 2.778215 4.920239 5.364735 0.000000 4.830001 3.373139 8.883005 7.318369 4.452709 2.718601 2.810672 3.814216 4.686043 2.195078 3.365942 1.104792 5.923120 4.518244 6.353448 7.020677 2.165792 5.765042 3.609625 7.632507 2.517972 3.099815 5.281478 0.000000 5.893253 4.693137 8.630398 7.479046 4.671135 2.709581 2.775350 3.183794 4.363078 2.192318 3.871952 1.109790 5.372517 3.329231 5.413414 6.681757 2.181833 4.541298 4.662332 7.512257 3.092888 2.545024 5.648039 1.779694 0.000000 6.617147 5.981200 7.096850 6.664954 4.479584 5.329106 2.963924 2.192825 3.476139 3.121214 4.252259 3.552883 3.996911 1.095446 3.461632 5.522666 4.460558 2.177937 5.549509 6.342302 4.155605 2.616712 5.459437 4.391176 2.957983 0.000000 7.357481 8.094560 4.097163 4.926344 4.684229 9.081674 5.335815 3.917881 3.407841 6.505954 5.666475 7.047694 2.162849 3.446585 1.096618 2.744934 8.372444 2.182735 7.064856 3.881318 7.389940 6.442339 5.067613 7.391235 6.396222 4.351631 0.000000 5.164956 6.684683 3.198652 2.707485 3.156117 9.169879 5.044156 4.225772 2.885799 6.508291 4.499361 6.977673 2.167544 4.875470 3.253396 1.107885 8.515142 4.475303 5.466777 2.123275 7.100562 6.995923 2.915523 6.801530 6.630372 5.944424 3.494372 0.000000 6.524570 7.898725 2.442033 3.316230 4.214899 10.057220 5.808111 4.672413 3.479288 7.239981 5.547814 7.845465 2.165772 4.899197 2.629897 1.100197 9.329958 4.056477 6.695817 2.148720 7.928229 7.477515 4.106881 7.892780 7.383842 5.970626 2.355811 1.791472 0.000000 7.150834 5.283251 10.384569 9.210886 6.427262 2.184588 4.150862 4.884750 6.240609 2.741874 5.311464 2.176571 7.354181 4.885747 7.305075 8.758093 1.120085 6.209588 5.746595 9.362712 3.055042 2.483656 7.390329 3.084338 2.567881 4.108604 8.302392 8.864724 9.484667 0.000000 6.337839 4.218435 10.627614 9.111759 6.293953 2.101351 4.219923 5.345220 6.489654 2.823061 4.992901 2.168316 7.775527 5.785134 8.034680 9.022513 1.106872 7.166435 4.976963 9.483179 2.596492 3.152590 7.137390 2.474347 3.087353 5.264792 9.094509 8.979862 9.885165 1.786152 0.000000 7.869161 7.871855 6.172528 6.543356 5.266871 7.564499 4.773860 3.429450 3.900987 5.439297 5.685860 5.847880 3.458454 2.170871 2.180434 4.734351 6.880135 1.095207 7.134153 5.777709 6.450057 5.049768 6.023511 6.499071 5.080785 2.513127 2.490013 5.355234 4.708140 6.568166 7.728291 0.000000 8.241143 6.305790 12.213691 10.828027 7.946205 1.023796 5.927210 6.749257 7.938439 4.668773 6.807824 3.399374 9.054425 6.869683 9.101228 10.323033 2.121079 8.111872 6.948215 11.049025 4.811271 4.861916 8.833933 3.606226 3.709904 6.200888 10.067828 10.179558 11.071090 2.620008 2.389922 8.469832 0.000000 7.917392 6.315066 11.173589 9.977623 7.134720 1.024703 5.206887 5.730399 6.910834 4.199803 6.204111 2.761706 7.870792 5.673955 7.789419 9.150768 2.111721 6.790599 6.658482 10.039975 4.717006 4.368398 8.068702 3.097545 2.557709 5.031987 8.690759 9.008098 9.804365 2.548934 2.992261 7.085995 1.700718 0.000000 0.993679 2.395360 7.142404 4.863729 3.688535 7.811483 4.519800 5.483083 5.056428 5.193202 3.222554 5.859141 6.192726 6.900458 7.439611 6.373877 6.915653 7.746735 1.972679 5.940446 4.714047 6.119167 3.392500 5.258732 6.516198 7.457055 8.350801 6.072877 7.468591 7.573088 6.560184 8.823270 8.493475 8.346173 0.000000 6.347342 8.078065 0.996661 2.396046 4.944780 11.772151 6.830895 6.119667 4.870389 8.256328 6.179116 9.320479 4.214334 6.710924 5.030904 3.288463 10.737058 6.226021 6.898278 1.966763 8.573469 8.476303 4.369773 9.354549 9.220887 7.731146 5.019797 3.975017 3.426802 10.845167 11.001918 6.970040 12.719354 11.774717 7.097809 0.000000 C14H16N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:18,12,15,14,10,17,16,13,8,7,20,9,11,19,6,5,3,4,1,2/CRV:1.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:36OO1OO1NNC3C3C3CC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s7;s5s7;s10;s9;s8;s13;s13;s6s12;s14s15;s1s2s11;s3s4s16;s10;s10;s5;s12;s12;s14;s15;s16;s16;s17;s17;s18;s6;s6;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5148410 0.1966171 0.1486119 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= 11628 NPrTT= 59808 LenC2= 10072 LenP2D= 32366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.29D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.899476002154 -951.918421555676 -0.018945553521 -951.506493162361 0.411928393315 -952.037572653607 -0.531079491247 -952.093486061118 -0.055913407511 -952.270405324222 -0.176919263104 -952.328293151164 -0.057887826943 -952.339254467555 -0.010961316391 -952.341300289957 -0.002045822402 -952.341577402281 -0.000277112324 -952.341612519676 -0.000035117395 -952.341672968805 -0.000060449129 -952.341689360215 -0.000016391410 -952.341693142566 -0.000003782351 -952.341568392778 0.000124749788 -952.341568534101 -0.000000141323 -952.341568802247 -0.000000268145 -952.341568859122 -0.000000056875 -952.341568908046 -0.000000048924 -952.341568910546 -0.000000002500 -952.341568910757 -0.000000000210 -952.341568910809 -0.000000000053 -952.341568910797 0.000000000012 -952.341568911 23 9.478562902038e+02 -5.241213173160e+03 1.832900299361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778184. IVT= 183726 IEndB= 183726 NGot= 4160749568 MDV= 3795295937 LenX= 3795295937 LenY= 3795241672 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605148. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 6.76D+02 1.56D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.97D+02 2.94D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 9.40D-01 1.34D-01. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.59D-04 2.09D-03. 78 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 7.39D-08 2.67D-05. 13 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 7.22D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.79D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.760 17.866 228.592 -11.650 4.089 105.488 403.738 55.506 504.017 -44.689 22.961 179.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2082.100S 2017-05-13T11:02:49.000+02:00 -18.83120 -18.80343 -18.78713 -18.75767 -14.03881 -13.96286 -10.05940 -10.03361 -9.94710 -9.94628 -9.93704 -9.93230 -9.91597 -9.91296 -9.91098 -9.91084 -9.91056 -9.90677 -9.89272 -9.88299 -1.03796 -1.00618 -0.95665 -0.92646 -0.90235 -0.78804 -0.78032 -0.74680 -0.71899 -0.68699 -0.67936 -0.65758 -0.61526 -0.59939 -0.57893 -0.55035 -0.53406 -0.52412 -0.49609 -0.49182 -0.46697 -0.45702 -0.43819 -0.43654 -0.43370 -0.42148 -0.40896 -0.40566 -0.39996 -0.39659 -0.39484 -0.37661 -0.37264 -0.36944 -0.36566 -0.35369 -0.35063 -0.33767 -0.33352 -0.32065 -0.31236 -0.30702 -0.29951 -0.29429 -0.29162 -0.27823 -0.26881 -0.25780 -0.24541 -0.22832 -0.21031 -0.18844 -0.16430 -0.08622 -0.07076 -0.02977 -0.01437 0.02247 0.04250 0.05739 0.07016 0.08542 0.08780 0.09875 0.10565 0.11362 0.11783 0.12244 0.12504 0.13325 0.14244 0.14754 0.14864 0.14959 0.15546 0.16354 0.16839 0.17535 0.18666 0.19035 0.19993 0.21109 0.21464 0.21989 0.22266 0.23149 0.23522 0.23759 0.24613 0.25291 0.26609 0.27050 0.27245 0.28391 0.29103 0.29763 0.30375 0.31008 0.31965 0.32919 0.33363 0.34037 0.34275 0.34866 0.35424 0.36163 0.36760 0.37212 0.38341 0.38882 0.39991 0.40485 0.41271 0.41604 0.42475 0.42885 0.43645 0.44629 0.44980 0.45679 0.46284 0.48460 0.49183 0.49599 0.50500 0.50840 0.51519 0.54272 0.54746 0.56401 0.57160 0.58808 0.60072 0.60222 0.61409 0.61847 0.63169 0.63757 0.63968 0.65314 0.67329 0.68595 0.69586 0.71667 0.73292 0.75479 0.76881 0.77797 0.78848 0.80522 0.81439 0.84155 0.84895 0.86612 0.87640 0.89694 0.90944 0.91605 0.93291 0.94359 0.95480 0.96328 0.97021 0.98340 0.99044 1.00853 1.01518 1.02736 1.05426 1.05752 1.06884 1.09964 1.10614 1.12546 1.16492 1.17473 1.19468 1.21173 1.22454 1.23669 1.24572 1.26025 1.28931 1.31185 1.40448 1.44476 1.46481 1.52352 1.57081 1.63813 1.65157 1.73434 22.28575 22.41722 22.46420 22.54453 22.55643 22.57751 22.61759 22.63168 22.65981 22.67741 22.68468 22.70918 22.76458 22.81418 31.47876 31.53204 41.42854 41.47107 41.50036 41.55265 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 36 O O O O N N 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 -0.452704 -0.249999 -0.396266 -0.261322 -0.456024 -0.572269 0.302833 0.143967 0.055842 -0.548543 0.042747 -0.368257 0.406189 -0.432126 -0.435953 -0.623923 -0.385359 -0.244461 0.077877 0.228076 0.249398 0.199303 0.390036 0.244495 0.192877 0.241550 0.229756 0.254839 0.250243 0.172966 0.218262 0.225190 0.274382 0.258368 0.385191 0.382821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C C C C C C C -0.067513 -0.249999 -0.013445 -0.261322 -0.065988 -0.039518 0.302833 0.143967 0.055842 -0.099842 0.042747 0.069116 0.406189 -0.190576 -0.206197 -0.118841 0.005870 -0.019271 0.077877 0.228076 0.00000 -9.90398437e-01 -8.93296107e-01 -7.49912192e-02 2.36760010e+02 1.78662579e+01 2.28591742e+02 -1.16502102e+01 4.08943284e+00 1.05487954e+02 -4.1626 -2.7787 -0.0008 -0.0007 -0.0007 6.4328 18.9560 32.1145 51.4550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9321 32.1123 51.4535 57.0259 62.4950 72.8501 91.4494 105.3084 110.8402 128.1458 168.9520 205.9393 223.3613 226.2893 244.7323 272.8560 294.0396 336.5288 347.3320 387.6841 425.3594 447.8706 466.4600 515.1396 548.3493 549.5845 564.0981 575.4482 581.6127 591.8704 603.2937 642.9450 659.0695 698.2257 732.7423 741.6945 744.5177 752.6097 763.7533 795.0084 798.6097 860.0286 864.0332 870.7401 902.2463 929.9102 959.4554 965.4151 973.1784 1020.6735 1024.2768 1057.8823 1073.8015 1087.5359 1110.6839 1138.8188 1155.1716 1171.6426 1186.5382 1206.0516 1222.0402 1244.2279 1273.7059 1281.4457 1284.2427 1291.9869 1294.9417 1321.1258 1337.9143 1350.9419 1361.1970 1385.0779 1403.1661 1426.6500 1448.4033 1453.7527 1462.8788 1472.8619 1490.0379 1495.9034 1555.6377 1587.0493 1620.5739 1636.3777 1643.3806 1650.8657 2850.5019 2974.6798 2979.1473 2994.3067 3018.0720 3049.7709 3071.3377 3103.4341 3125.5605 3137.5088 3160.7831 3460.2973 3486.2436 3502.1851 3543.2152 3589.5945 4.7340 5.8912 7.5079 3.4684 2.0855 9.4353 5.4721 7.7591 2.8445 5.1128 4.8223 2.8226 1.8190 2.8744 2.4305 3.6305 5.4241 5.9191 6.0892 2.7664 5.8986 3.2017 3.6122 3.5239 4.1225 1.6714 3.4228 1.5382 2.5274 2.9687 4.2753 2.1784 2.6880 3.2095 3.1442 6.2362 1.3626 1.5961 1.3522 2.7373 3.3046 2.1545 3.3480 2.5013 1.6189 2.0658 1.9258 1.3550 4.7404 3.8624 2.3953 2.0523 2.1360 1.9446 2.5558 1.4578 2.5725 1.2849 1.1946 2.3957 1.3764 1.8038 1.3138 1.4650 1.2259 1.2092 1.8259 2.6543 1.4547 2.7622 2.0357 1.4405 2.9212 4.6000 1.1021 4.4828 1.1113 1.1210 1.1009 3.5015 8.9324 6.5571 7.3327 1.0965 7.7059 7.9812 1.0717 1.0637 1.0660 1.0656 1.0855 1.0940 1.1014 1.0956 1.0868 1.0908 1.0989 1.0447 1.0824 1.0643 1.0645 1.0980 0.0010 0.0036 0.0117 0.0066 0.0048 0.0295 0.0270 0.0507 0.0206 0.0495 0.0811 0.0705 0.0535 0.0867 0.0858 0.1593 0.2763 0.3950 0.4328 0.2450 0.6288 0.3784 0.4631 0.5510 0.7303 0.2974 0.6417 0.3001 0.5037 0.6127 0.9168 0.5305 0.6879 0.9219 0.9946 2.0213 0.4450 0.5327 0.4647 1.0193 1.2417 0.9389 1.4726 1.1174 0.7765 1.0525 1.0445 0.7441 2.6451 2.3707 1.4806 1.3532 1.4511 1.3551 1.8576 1.1139 2.0225 1.0392 0.9909 2.0531 1.2111 1.6453 1.2558 1.4174 1.1913 1.1893 1.8039 2.7295 1.5342 2.9701 2.2223 1.6282 3.3886 5.5162 1.3623 5.5819 1.4013 1.4328 1.4401 4.6165 12.7361 9.7307 11.3463 1.7300 12.2617 12.8157 5.1308 5.5456 5.5741 5.6293 5.8256 5.9954 6.1215 6.2172 6.2553 6.3266 6.4681 7.3698 7.7508 7.6910 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