Gaussian 09 GINC-KIMIK2027 CBGUSER 000052360 EM64L-G09RevD.01 18-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 220.1432999999999 0 1 AuxInfo=1/0/N:17,12,13,14,16,15,10,7,8,9,11,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNNN2C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s3s6;s2s4s5;s3;s4;s5;s10;s15;s16;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1046.inp" -scrdir="/scratch/" chk=000052360.chk nprocshared=4 mem=7GB #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 000052360 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 9 11 7 10 12 8 11 13 9 11 14 8 10 8 9 15 18 19 20 21 22 23 24 25 26 16 27 17 28 29 30 31 1.228 1.2363 1.3654 1.371 1.447 1.3882 1.4174 1.4577 1.4203 1.4417 1.4593 1.3691 1.3171 1.3682 1.4271 1.4088 1.0923 1.0907 1.0925 1.0929 1.0944 1.0943 1.0921 1.0947 1.0947 1.3797 1.0888 1.4943 1.0882 1.0941 1.0941 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 8 11 9 9 11 8 3 3 8 4 4 6 1 1 5 3 3 6 2 2 4 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 10 10 16 15 15 17 16 16 16 29 29 30 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 12 12 11 13 13 11 14 14 10 8 9 9 6 7 7 5 7 7 6 15 15 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 17 28 28 29 30 31 30 31 31 106.9542 125.9808 127.065 119.5127 120.2477 120.2396 126.7358 116.6262 116.6379 104.2475 105.0518 130.3815 124.5667 126.3973 121.9052 111.6975 124.8602 123.6631 111.4767 112.0491 118.6506 129.3003 122.3766 121.8205 115.8028 110.2394 110.0554 108.2128 106.8815 110.8635 110.5969 111.6815 108.9165 108.9153 108.8187 108.8193 109.6709 112.882 108.6089 108.5599 109.2604 109.2685 108.1507 127.4108 117.5755 115.0105 125.573 118.3862 116.0409 109.921 109.9236 111.9608 108.4422 108.2545 108.2494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 7 7 12 12 7 7 7 10 10 10 11 11 13 13 8 8 13 13 8 8 8 11 11 11 11 11 14 14 9 9 14 14 9 9 9 11 11 11 10 10 8 8 3 3 9 9 3 3 8 8 3 3 6 6 10 10 27 27 15 15 15 28 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 15 15 15 15 16 16 16 16 16 16 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 10 10 8 8 8 8 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 9 8 9 6 15 6 15 18 19 20 18 19 20 6 7 6 7 2 5 2 5 21 22 23 21 22 23 1 7 1 7 2 4 2 4 24 25 26 24 25 26 4 7 3 15 4 6 4 6 1 5 1 5 16 27 16 27 17 28 17 28 29 30 31 29 30 31 0.0109 179.9464 179.9739 -0.0907 -0.0053 -179.9798 -179.9677 0.0578 -147.2478 -29.5967 91.3586 32.7078 150.3589 -88.6858 179.987 0.014 -0.0095 -179.9825 179.8447 -0.0509 -0.1588 179.9456 179.9508 59.7388 -59.8374 -0.0457 -120.2577 120.1661 179.9395 -0.0266 -0.0554 179.9785 -179.8359 0.0603 0.159 -179.9448 -0.5457 -121.871 120.7555 179.4588 58.1336 -59.2399 -179.9652 0.0101 -0.0028 179.9683 179.9633 -0.0133 0.023 -179.9536 0.0925 -179.9409 -179.9832 -0.0166 -151.2038 29.4881 28.8267 -150.4814 -179.5681 0.4272 -0.2448 179.7505 120.3222 -120.3858 -0.0342 -59.6732 59.6188 179.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7643 LenP2D= 25250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.04D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00501 0.00821 0.00905 0.00928 0.01169 0.01272 0.01334 0.01398 0.01461 0.01619 0.01963 0.02041 0.02118 0.02188 0.02251 0.02361 0.03718 0.03897 0.04406 0.07090 0.07356 0.07536 0.07581 0.07621 0.07766 0.07794 0.07801 0.15184 0.15961 0.15998 0.16000 0.16000 0.16000 0.16001 0.16009 0.16022 0.16045 0.16069 0.16166 0.16572 0.16764 0.20675 0.22097 0.23056 0.24996 0.24999 0.25000 0.25000 0.25002 0.25033 0.25064 0.25363 0.25651 0.29531 0.33061 0.34274 0.34283 0.34316 0.34321 0.34342 0.34354 0.34434 0.34488 0.34512 0.34596 0.34664 0.34829 0.35016 0.35458 0.35820 0.37136 0.37372 0.38631 0.40136 0.40764 0.42645 0.43078 0.44987 0.46747 0.47792 0.49244 0.50166 0.53496 0.59086 0.88276 0.92393 RFO step: Lambda=-5.53168679D-07. 1 2 0.00093335 0.00000073 0.00000075 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.40817 2.38950 2.65115 2.64308 2.78515 2.62122 2.67363 2.78798 2.72109 2.69313 2.79908 2.60394 2.60037 2.66083 2.71781 2.74776 2.08579 2.08076 2.08584 2.07795 2.08415 2.08433 2.07817 2.08284 2.08291 2.58185 2.07330 2.84450 2.07716 2.09372 2.09375 2.08618 1.86522 2.19104 2.22692 2.09276 2.10048 2.08995 2.21731 2.05440 2.01148 1.82409 1.83585 2.29247 2.15486 2.20626 2.12234 1.95459 2.12540 2.21345 1.94434 1.94503 2.14742 2.19074 2.13330 2.11512 2.03476 1.92959 1.88221 1.92929 1.90649 1.90892 1.90694 1.87812 1.92001 1.92068 1.92529 1.92449 1.89542 1.87180 1.92091 1.92121 1.93096 1.93047 1.88881 2.14681 2.04325 2.09313 2.17898 2.05103 2.05317 1.93488 1.93482 1.95712 1.85453 1.88949 1.88922 -0.00122 -3.14057 -3.13807 0.00577 0.00114 -3.14103 3.13786 -0.00431 -2.08343 -0.00018 2.08345 1.06389 -3.13604 -1.05242 -3.14134 0.00002 -0.00016 3.14121 -3.14144 -0.00011 0.00055 -3.14130 3.13388 1.03586 -1.05186 -0.00811 -2.10614 2.08933 3.14066 -0.00179 0.00003 3.14077 -3.14074 0.00111 -0.00009 -3.14143 -0.00195 -2.10353 2.09921 3.14050 1.03892 -1.04153 3.14112 -0.00027 -0.00054 -3.14154 -3.14045 0.00095 -0.00087 3.14052 -0.00189 3.14061 -3.14089 0.00162 3.14019 -0.00111 -0.00206 3.13983 3.14125 -0.00025 -0.00065 3.14104 2.11622 -2.11166 0.00209 -1.02547 1.02984 -3.13960 -0.00021 -0.00012 0.00009 -0.00032 0.00000 0.00002 0.00012 -0.00004 0.00005 -0.00008 -0.00004 -0.00007 0.00015 0.00001 -0.00002 -0.00009 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00009 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00003 0.00007 -0.00004 -0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00012 0.00000 -0.00013 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00013 0.00017 0.00012 -0.00082 0.00011 -0.00002 0.00020 0.00015 0.00014 -0.00043 0.00014 -0.00018 0.00053 0.00018 -0.00029 0.00015 -0.00009 -0.00004 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00004 -0.00018 0.00004 -0.00002 -0.00002 -0.00006 0.00025 -0.00024 -0.00001 0.00002 0.00004 -0.00006 -0.00010 -0.00009 0.00019 -0.00014 -0.00020 0.00008 0.00011 0.00015 -0.00022 0.00007 -0.00012 0.00005 0.00007 0.00003 0.00031 -0.00034 -0.00020 0.00009 0.00011 -0.00013 0.00012 -0.00009 0.00018 0.00000 -0.00007 0.00001 -0.00012 -0.00012 0.00005 0.00008 0.00010 0.00002 -0.00013 -0.00016 0.00011 0.00009 0.00007 -0.00008 0.00003 0.00005 0.00006 -0.00036 0.00030 0.00008 -0.00002 -0.00007 -0.00002 0.00002 0.00002 0.00009 -0.00021 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0.00018 -0.00028 -0.00075 -0.00084 0.00088 0.00080 0.00162 0.00103 -0.00049 -0.00107 -0.00033 -0.00049 0.00019 0.00003 -0.00006 0.00011 0.00010 0.00028 -0.00147 -0.00133 -0.00141 -0.00164 -0.00150 -0.00159 2.40807 2.38950 2.65136 2.64201 2.78525 2.62122 2.67399 2.78796 2.72132 2.69266 2.79905 2.60373 2.60096 2.66103 2.71756 2.74763 2.08578 2.08069 2.08576 2.07791 2.08413 2.08430 2.07808 2.08284 2.08291 2.58192 2.07336 2.84436 2.07719 2.09365 2.09369 2.08617 1.86564 2.19067 2.22687 2.09282 2.10050 2.08987 2.21727 2.05432 2.01159 1.82403 1.83553 2.29257 2.15509 2.20651 2.12204 1.95464 2.12540 2.21347 1.94432 1.94495 2.14787 2.19037 2.13307 2.11528 2.03483 1.92939 1.88205 1.92928 1.90666 1.90904 1.90704 1.87816 1.91997 1.92063 1.92522 1.92443 1.89559 1.87189 1.92090 1.92113 1.93091 1.93055 1.88879 2.14717 2.04337 2.09265 2.17904 2.05076 2.05338 1.93494 1.93479 1.95707 1.85463 1.88944 1.88921 -0.00032 -3.14149 -3.14030 0.00172 0.00044 -3.14128 3.14037 -0.00134 -2.08210 0.00114 2.08478 1.06144 -3.13851 -1.05487 -3.14142 -0.00015 -0.00022 3.14105 -3.14153 -0.00030 0.00046 -3.14150 3.13408 1.03614 -1.05173 -0.00790 -2.10585 2.08947 3.14082 -0.00108 -0.00010 3.14119 -3.14096 0.00100 -0.00003 -3.14126 -0.00131 -2.10287 2.09995 3.14088 1.03932 -1.04105 3.14144 0.00015 -0.00036 3.14136 -3.14120 0.00011 0.00001 3.14132 -0.00028 -3.14154 -3.14137 0.00054 3.13986 -0.00160 -0.00187 3.13986 3.14119 -0.00014 -0.00054 3.14132 2.11475 -2.11298 0.00068 -1.02711 1.02834 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000045 0.004601 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.111952e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 9 11 7 10 12 8 11 13 9 11 14 8 10 8 9 15 18 19 20 21 22 23 24 25 26 16 27 17 28 29 30 31 1.2743 1.2645 1.4029 1.3987 1.4738 1.3871 1.4148 1.4753 1.4399 1.4251 1.4812 1.3779 1.3761 1.408 1.4382 1.4541 1.1038 1.1011 1.1038 1.0996 1.1029 1.103 1.0997 1.1022 1.1022 1.3663 1.0971 1.5052 1.0992 1.1079 1.108 1.104 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 7 10 8 8 11 9 9 11 8 3 3 8 4 4 6 1 1 5 3 3 6 2 2 4 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 10 10 16 15 15 17 16 16 16 29 29 30 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 12 12 11 13 13 11 14 14 10 8 9 9 6 7 7 5 7 7 6 15 15 4 5 5 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 17 28 28 29 30 31 30 31 31 106.8692 125.5372 127.593 119.9064 120.3484 119.7452 127.0423 117.7082 115.2495 104.5127 105.1865 131.3489 123.4645 126.4091 121.601 111.9898 121.7765 126.8211 111.4023 111.4418 123.0382 125.52 122.2293 121.1872 116.5834 110.5575 107.8427 110.5403 109.2339 109.3733 109.2594 107.6081 110.0083 110.0468 110.3112 110.2652 108.5996 107.2462 110.0601 110.0774 110.6357 110.6076 108.2208 123.0031 117.0695 119.9273 124.8466 117.5152 117.6382 110.8605 110.8573 112.135 106.2568 108.2597 108.2442 -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 = 0.0001|-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|-DE/DX = 0.0001|-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 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 10 10 12 12 7 7 12 12 7 7 7 10 10 10 11 11 13 13 8 8 13 13 8 8 8 11 11 11 11 11 14 14 9 9 14 14 9 9 9 11 11 11 10 10 8 8 3 3 9 9 3 3 8 8 3 3 6 6 10 10 27 27 15 15 15 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 15 15 15 15 16 16 16 16 16 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 10 10 8 8 8 8 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 17 8 9 8 9 6 15 6 15 18 19 20 18 19 20 6 7 6 7 2 5 2 5 21 22 23 21 22 23 1 7 1 7 2 4 2 4 24 25 26 24 25 26 4 7 3 15 4 6 4 6 1 5 1 5 16 27 16 27 17 28 17 28 29 30 31 29 30 -0.07 -179.9413 -179.7982 0.3305 0.0653 -179.9677 179.7862 -0.2468 -119.372 -0.0101 119.3727 60.9563 -179.6819 -60.2991 -179.9858 0.0014 -0.009 179.9782 -179.9915 -0.0065 0.0316 -179.9834 179.5583 59.3502 -60.267 -0.4649 -120.673 119.7098 179.9464 -0.1026 0.0019 179.9528 -179.951 0.0639 -0.0053 -179.9904 -0.1116 -120.5231 120.2757 179.9373 59.5258 -59.6753 179.9727 -0.0156 -0.031 180.003 -179.9343 0.0546 -0.0501 179.9388 -0.1084 -180.0563 -179.9595 0.0926 179.9197 -0.0635 -0.118 179.8988 179.9803 -0.0143 -0.037 179.9684 121.2503 -120.9889 0.1196 -58.7552 59.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1432999999999 AuxInfo=1/0/N:17,12,13,14,16,15,10,7,8,9,11,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNNN2C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s3s6;s2s4s5;s3;s4;s5;s10;s15;s16;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691396 0.000000 2.992442 5.377228 0.000000 4.139439 2.326873 3.502758 0.000000 2.349297 2.342367 3.687384 2.422155 0.000000 4.604028 4.778452 2.229397 2.461087 4.088726 0.000000 2.342509 4.046522 1.365412 2.409687 2.353327 2.265230 0.000000 3.596470 3.564860 2.169450 1.388197 2.730332 1.369074 1.368171 0.000000 1.227998 3.667793 2.534907 2.911533 1.420339 3.632189 1.427083 2.474674 0.000000 4.282945 5.680891 1.371021 3.473640 4.475071 1.317096 2.199052 2.120537 3.603856 0.000000 3.685987 1.236302 4.142830 1.417444 1.441746 3.722623 2.810477 2.423814 2.558445 4.510614 0.000000 3.009547 6.513301 1.447010 4.856388 4.516731 3.624507 2.505947 3.580533 3.141242 2.522893 5.285067 0.000000 5.596523 2.821818 4.619775 1.457723 3.776733 2.939103 3.735967 2.467952 4.368817 4.205922 2.493048 6.045876 0.000000 2.792094 2.759602 4.957484 3.744294 1.459333 5.547483 3.697843 4.189504 2.450489 5.875387 2.468792 5.545928 4.961113 0.000000 5.372385 7.075741 2.390915 4.830267 5.852062 2.463706 3.527014 3.510882 4.874795 1.408771 5.916090 2.919765 5.392289 7.224804 0.000000 6.634951 7.875993 3.659874 5.567996 6.918845 3.126740 4.672076 4.384761 6.060134 2.499975 6.791799 4.211624 5.832883 8.330535 1.379700 0.000000 7.853826 9.364716 4.909959 7.054373 8.342708 4.602692 6.046152 5.856241 7.399296 3.884549 8.272051 5.155014 7.281659 9.733137 2.556431 1.494324 0.000000 3.980812 7.347786 2.093006 5.548646 5.442829 3.963678 3.328312 4.211974 4.099232 2.718352 6.116786 1.092344 6.618708 6.504517 2.626435 3.731983 4.470856 0.000000 2.372297 6.413449 2.089469 5.064382 4.242343 4.280047 2.680157 3.943324 2.837237 3.347171 5.229926 1.090685 6.373395 5.061957 3.901077 5.133987 6.094177 1.753500 0.000000 3.302819 6.890666 2.067768 5.292829 4.883865 4.088713 3.010617 4.056375 3.533601 3.009829 5.683286 1.092527 6.471041 5.841906 3.280201 4.623226 5.443929 1.799134 1.794881 0.000000 6.109248 2.394674 5.554534 2.120534 4.013960 4.015639 4.529297 3.385715 4.897576 5.258509 2.583816 6.947730 1.092935 4.952802 6.475561 6.919904 8.365473 7.579772 7.177475 7.358623 0.000000 6.028077 3.567322 4.752355 2.087328 4.379635 2.901432 4.045098 2.750942 4.825972 4.167779 3.198657 6.177634 1.094365 5.600570 5.226449 5.624751 7.005831 6.740835 6.658260 6.456520 1.778704 0.000000 6.028426 3.564877 4.753556 2.087259 4.379712 2.902822 4.045677 2.751563 4.826398 4.169335 3.198043 6.178708 1.094294 5.600706 5.228481 5.456476 6.880197 6.593397 6.521565 6.738927 1.778652 1.789232 0.000000 2.354648 3.842003 5.036084 4.555922 2.135855 6.033935 3.944207 4.733245 2.534306 6.135790 3.416060 5.336805 5.873736 1.092144 7.402501 8.588319 9.922380 6.301834 4.699277 5.578636 5.967193 6.468429 6.471450 0.000000 3.553032 2.696729 5.586493 4.035880 2.085109 5.999139 4.310423 4.649743 3.171557 6.424409 2.711611 6.229736 5.102635 1.094730 7.785271 8.899835 10.308658 7.241696 5.846151 6.380213 4.953588 5.622803 5.896519 1.783250 0.000000 3.540822 2.709035 5.579888 4.040963 2.084469 5.998700 4.305356 4.649593 3.164096 6.420573 2.718963 6.219703 5.111125 1.094705 7.780718 8.790855 10.218943 7.094822 5.678604 6.651983 4.965671 5.905542 5.628876 1.783319 1.772981 0.000000 5.425225 7.734390 2.638810 5.577529 6.277896 3.350915 3.936904 4.214364 5.146165 2.142523 6.536794 2.637582 6.272568 7.567765 1.088849 2.087929 2.718993 2.219455 3.688805 2.744854 7.339106 6.069578 6.210127 7.606860 8.117654 8.214509 0.000000 6.922596 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85926 0.96672 0.85097 1.31090 1.05186 1.05028 0.44336 0.20636 0.38492 1.13246 0.85923 0.97065 0.84556 1.11812 1.21895 1.06624 0.26987 0.36679 0.39343 1.15912 0.83096 0.83159 0.68567 0.98984 1.00196 1.13035 0.08926 0.05700 0.40029 1.15911 0.83109 0.82065 0.70177 0.96183 0.97608 1.17402 0.03129 0.08464 0.41832 1.15923 0.83100 0.82599 0.71126 0.97778 0.95170 1.15036 0.10021 0.06043 0.44369 1.15965 0.83036 0.88013 0.72456 0.92509 1.12365 0.91916 -0.07371 0.24400 0.29443 1.17404 0.81395 0.74915 0.29579 0.86170 0.91997 0.92043 -0.04551 -0.01442 0.22994 1.17418 0.81397 0.76452 0.28692 0.86165 0.91332 0.86007 -0.06946 0.10394 0.20970 1.17438 0.81390 0.78673 0.17214 0.89269 0.87746 0.78186 0.12171 0.06760 0.15837 1.17425 0.81399 0.77953 0.22054 0.94480 0.83174 0.84833 -0.11235 0.12950 0.19665 1.17441 0.81436 0.78412 0.15752 0.86421 0.84426 0.80622 0.07580 0.12603 0.16071 1.17416 0.81435 0.73586 0.71127 0.97227 0.78219 0.97428 0.18711 0.09103 0.22075 1.17419 0.81436 0.73611 0.70041 0.99377 0.75122 0.97086 0.19311 0.08367 0.21393 1.17418 0.81434 0.73509 0.69580 0.79108 0.95718 0.96885 0.08663 0.18214 0.21847 1.17429 0.81405 0.75192 0.49116 0.91342 0.91564 0.82750 0.08063 0.12158 0.22179 1.17449 0.81409 0.76184 0.50522 0.90555 0.89179 0.76132 0.01372 0.13034 0.20695 1.17417 0.81434 0.72859 0.69666 0.88169 0.93574 0.93154 0.13601 0.22112 0.21392 0.51477 0.24238 0.50724 0.20101 0.51442 0.23984 0.50671 0.22293 0.51287 0.23900 0.51309 0.24054 0.50671 0.22202 0.51213 0.23759 0.51223 0.23780 0.51983 0.23889 0.51838 0.22958 0.51000 0.25225 0.51054 0.25490 0.51413 0.26102 4.6699 0.7490 -0.1034 4.7307 -92.4382 -101.6057 -98.9334 0.3274 -1.0295 1.3746 5.2210 -3.9466 -1.2743 0.3274 -1.0295 1.3746 88.8217 -32.0813 0.8458 22.0505 38.7861 -3.8178 -10.1264 0.2820 0.3476 7.0187 -4295.6472 -1476.4765 -134.2126 -240.7396 -23.4041 81.5773 -3.1986 -0.7371 0.3811 -1042.6035 -783.6070 -262.9394 12.2541 -1.1848 1.9839 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 0 220.1432999999999 AuxInfo=1/0/N:17,12,13,14,16,15,10,7,8,9,11,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNNN2C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s3s6;s2s4s5;s3;s4;s5;s10;s15;s16;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716664 0.000000 3.128951 5.460187 0.000000 4.201132 2.347085 3.562297 0.000000 2.372767 2.344408 3.753038 2.416066 0.000000 4.735732 4.807993 2.292791 2.468137 4.114099 0.000000 2.426771 4.094503 1.402926 2.439972 2.377659 2.309618 0.000000 3.699685 3.590927 2.232880 1.387091 2.745106 1.377948 1.408048 0.000000 1.274350 3.696566 2.588932 2.927997 1.439938 3.677008 1.438201 2.506858 0.000000 4.435502 5.763587 1.398656 3.532364 4.541537 1.376057 2.250169 2.177750 3.668662 0.000000 3.708151 1.264471 4.197497 1.414826 1.425141 3.731541 2.830451 2.425426 2.564538 4.566494 0.000000 3.156736 6.614357 1.473840 4.937306 4.603976 3.720249 2.558128 3.667828 3.211942 2.577507 5.358674 0.000000 5.676464 2.829059 4.699469 1.475333 3.779409 2.954956 3.788363 2.483660 4.403210 4.281105 2.499916 6.149418 0.000000 2.809005 2.723998 5.056598 3.744649 1.481207 5.595301 3.750389 4.225132 2.500162 5.972352 2.454767 5.671238 4.954639 0.000000 5.633159 7.184936 2.507600 4.904750 5.982203 2.516493 3.648773 3.594811 5.023694 1.454050 6.006753 3.090942 5.453395 7.395668 0.000000 6.879419 7.802716 3.760415 5.457569 6.936253 2.997814 4.719788 4.315482 6.146218 2.478926 6.721222 4.457057 5.657214 8.396225 1.366258 0.000000 8.178042 9.305748 5.053687 6.959598 8.406560 4.502779 6.139375 5.816350 7.544321 3.890516 8.225863 5.470679 7.095007 9.854861 2.546089 1.505244 0.000000 3.857005 7.278850 2.129070 5.547626 5.315281 4.143383 3.270198 4.258952 3.952542 2.924657 6.030778 1.103755 6.688453 6.369048 3.115160 4.424857 5.276401 0.000000 2.304610 6.390453 2.092629 5.059960 4.182628 4.362961 2.628307 3.966635 2.743023 3.427726 5.183672 1.101093 6.411378 5.025849 4.148478 5.509300 6.566464 1.797610 0.000000 3.862376 7.278694 2.128874 5.545833 5.316754 4.139222 3.270022 4.256689 3.955287 2.920482 6.030621 1.103779 6.685660 6.371671 3.109743 4.417785 5.269606 1.801355 1.797914 0.000000 6.099622 2.313308 5.597402 2.089792 3.934223 4.023663 4.529754 3.366676 4.860272 5.317501 2.516411 7.007870 1.099603 4.845685 6.534162 6.756021 8.188700 7.579306 7.147288 7.575104 0.000000 6.142450 3.590646 4.850613 2.122834 4.408385 2.928694 4.120242 2.786134 4.887021 4.255054 3.226144 6.301885 1.102884 5.622040 5.285782 5.345502 6.726299 6.908465 6.665154 6.668563 1.807597 0.000000 6.142198 3.581392 4.858226 2.123388 4.404903 2.941338 4.124994 2.792925 4.887099 4.266499 3.220899 6.310079 1.102978 5.615965 5.298883 5.361144 6.741805 6.679792 6.672088 6.914908 1.807169 1.791340 0.000000 2.257547 3.802209 5.045622 4.504792 2.090270 6.015829 3.906842 4.701109 2.486934 6.151858 3.362308 5.372531 5.831182 1.099719 7.508385 8.626239 10.031215 6.051929 4.562114 6.055361 5.839436 6.453621 6.449179 0.000000 3.568954 2.688080 5.695843 4.061742 2.128089 6.061366 4.377201 4.702803 3.229939 6.534332 2.732530 6.358831 5.117862 1.102192 7.961487 8.906934 10.375196 7.159443 5.738325 6.933737 4.868475 5.662428 5.930801 1.810679 0.000000 3.566530 2.690394 5.694849 4.062898 2.128335 6.061734 4.376932 4.703274 3.228631 6.534047 2.733912 6.358388 5.119300 1.102230 7.961040 8.907273 10.375275 6.930461 5.738861 7.161316 4.873289 5.938227 5.654711 1.810402 1.785908 0.000000 5.681835 7.907173 2.722904 5.713569 6.445458 3.460504 4.067989 4.345611 5.307995 2.184018 6.681730 2.734090 6.414891 7.778417 1.097143 2.136836 2.788243 2.574081 3.834813 2.570686 7.474539 6.285668 6.297367 7.738899 8.388200 8.387010 0.000000 7.074979 7.297137 4.072121 4.965779 6.755026 2.645984 4.744723 4.023844 6.178793 2.677258 6.319947 5.049404 4.911113 8.235752 2.112453 1.099185 2.238081 5.123806 6.025698 5.115992 5.993782 4.537536 4.555079 8.602717 8.686743 8.687930 3.093809 0.000000 8.825532 9.730038 5.721319 7.397471 8.953331 4.998486 6.743356 6.328627 8.152377 4.524280 8.695659 6.186155 7.414133 10.408120 3.273884 2.163573 1.107948 6.127053 7.269309 5.853757 8.487819 6.891521 7.133528 10.625163 10.833812 10.979107 3.564569 2.603994 0.000000 8.824444 9.729022 5.720099 7.396428 8.952430 4.997376 6.742503 6.327641 8.151325 4.523122 8.694646 6.186232 7.412911 10.407270 3.272477 2.163547 1.107967 5.860706 7.270239 6.120459 8.488318 7.115889 6.905015 10.624587 10.977981 10.832988 3.562469 2.605402 1.772693 0.000000 8.147501 9.823038 5.098089 7.500538 8.683580 5.038225 6.335601 6.252705 7.674317 4.155481 8.677239 5.209175 7.815599 10.085989 2.703661 2.176403 1.103959 4.909084 6.306279 4.902977 8.915174 7.498091 7.512828 10.143438 10.648062 10.647778 2.486491 3.145743 1.792414 1.792255 0.000000 0.8756808 0.2911194 0.2197084 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7626 LenP2D= 25081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -795.639270826022 -795.321237541331 0.318033284692 -795.912808780772 -0.591571239441 -796.001737364491 -0.088928583719 -796.016390755771 -0.014653391280 -796.025085775910 -0.008695020140 -796.025831970818 -0.000746194908 -796.025879466352 -0.000047495534 -796.025888342738 -0.000008876385 -796.025985437428 -0.000097094691 -796.025984676367 0.000000761062 -796.025985910735 -0.000001234368 -796.025985913788 -0.000000003052 -796.025985977264 -0.000000063476 -796.025985980009 -0.000000002746 -796.025985980277 -0.000000000268 -796.025985980286 -0.000000000009 -796.025985980304 -0.000000000018 -796.025985980 18 7.934580684270e+02 -4.295254496069e+03 1.486619275080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83728065e+00 2.94673698e-01 -4.06657598e-02 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 8 8 7 7 7 7 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 -0.015082599 0.062395290 -0.002060323 -0.030205745 -0.016048185 -0.000962360 0.003835231 0.020769495 -0.002964596 -0.009620404 0.009687114 -0.000436225 0.004988868 -0.002206182 0.000557443 -0.016488016 -0.048157395 -0.001815660 -0.017803930 0.011535628 0.000024320 -0.013435260 -0.034537119 -0.000804976 0.013148697 -0.047461582 0.001371110 0.016313221 0.023592229 -0.000789546 0.028744029 0.019695572 0.000844115 0.003591155 0.006722491 -0.002677555 0.003238226 -0.005121769 0.000288758 -0.014216148 -0.008768007 -0.000600420 0.056959268 -0.012474910 -0.003329530 -0.019823421 0.007524860 0.006685198 -0.005102754 0.004307343 0.002524607 0.006734800 -0.000427053 -0.000124772 -0.006896021 0.003233201 0.002108013 0.001875670 0.009505048 0.004761415 -0.006415507 0.004026679 -0.000362469 0.004667033 -0.003839196 0.003347478 0.004927604 -0.004034549 -0.002891716 0.008799440 0.003256147 0.000328526 -0.005985894 -0.000809854 0.003306374 -0.005801915 -0.000773212 -0.003891387 -0.000446963 0.007160251 0.002031176 -0.004086355 -0.006653988 -0.003358060 0.005920919 -0.006140162 0.002499806 0.005749148 -0.001524502 -0.006658929 0.001917623 0.005566317 0.003050184 0.062395290 0.014695125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -796.049059287674 -796.049079360769 -0.000020073096 -796.049076990130 0.000002370639 -796.049079671690 -0.000002681560 -796.049079717866 -0.000000046175 -796.049079730631 -0.000000012765 -796.049079731535 -0.000000000904 -796.049079731596 -0.000000000061 -796.049079731613 -0.000000000017 -796.049079731613 0.000000000000 -796.049079732 10 7.923797269489e+02 -4.262562401033e+03 1.470963495046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -18.745663 -18.742035 -14.080466 -14.064804 -14.057312 -14.005343 -10.038726 -10.019681 -9.985120 -9.983546 -9.953695 -9.946536 -9.930223 -9.925996 -9.924482 -9.920822 -9.907507 -0.983909 -0.961463 -0.949574 -0.893088 -0.856682 -0.829743 -0.752364 -0.720265 -0.677869 -0.671386 -0.651984 -0.639832 -0.595138 -0.582763 -0.548556 -0.527655 -0.505869 -0.485285 -0.460229 -0.453572 -0.436977 -0.428810 -0.416000 -0.404974 -0.403532 -0.389588 -0.381652 -0.381494 -0.376192 -0.374110 -0.365065 -0.351896 -0.348643 -0.345676 -0.342655 -0.341085 -0.326604 -0.292701 -0.268163 -0.244915 -0.236008 -0.231668 -0.226955 -0.213071 -0.189701 -0.088479 -0.042109 -0.025366 0.037251 0.064142 0.073592 0.075416 0.078609 0.085479 0.087617 0.097120 0.104416 0.110714 0.119159 0.128036 0.144863 0.146097 0.147075 0.151433 0.161528 0.169033 0.172298 0.178079 0.180580 0.190874 0.196505 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41.563469 29.117676 29.117545 22.045065 22.044857 22.045712 22.046319 15.958801 15.956501 15.955408 15.952470 15.951359 15.956829 15.957095 15.956137 15.954784 15.956971 15.956521 2.115880 2.013171 2.446914 2.192477 2.196312 2.039445 1.607244 1.643988 1.600151 1.565170 1.710068 1.677620 1.735676 1.725948 1.635317 1.492702 1.405554 1.681649 1.552784 1.099705 1.470538 1.129398 1.551837 1.746839 1.114956 1.454123 1.365790 0.955781 1.751061 1.096072 1.905319 1.366632 1.419447 1.247883 1.490751 1.713373 1.178928 1.404383 1.535935 2.022304 2.298141 2.035699 1.658648 2.446014 1.762186 1.741202 1.920402 2.232074 1.859680 1.871222 1.469305 1.503903 2.240928 1.455346 1.299149 1.458711 1.292478 1.541246 1.096979 1.783411 1.710387 1.889077 0.878955 1.113819 0.943960 1.821306 0.883828 1.425110 0.959746 1.794883 1.470804 1.472049 1.757108 1.563929 1.357860 1.283315 1.810320 1.316375 1.354205 1.620357 1.952152 1.491862 1.729681 1.708167 1.962494 1.347166 1.804654 1.314511 1.817636 1.820059 2.325700 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N N N 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 -0.257066 -0.241309 -0.176040 -0.158798 -0.211645 -0.027317 0.094953 0.081184 0.153150 0.173017 0.192359 -0.663268 -0.631616 -0.623762 -0.311967 -0.165307 -0.733796 0.242856 0.291757 0.245740 0.270366 0.248135 0.246369 0.271269 0.250283 0.249970 0.241281 0.252043 0.237751 0.234565 0.224844 0.00000 -14.00534 -10.03873 -10.01968 -9.98512 -9.98355 -9.95370 -9.94654 -9.93022 -9.92600 -9.92448 -9.92082 -9.90751 -0.98391 -0.96146 -0.94957 -0.89309 -0.85668 -0.82974 -0.75236 -0.72026 -0.67787 -0.67139 -0.65198 -0.63983 -0.59514 -0.58276 -0.54856 -0.52765 -0.50587 -0.48529 -0.46023 -0.45357 -0.43698 -0.42881 -0.41600 -0.40497 -0.40353 -0.38959 -0.38165 -0.38149 -0.37619 -0.37411 -0.36507 -0.35190 -0.34864 -0.34568 -0.34266 -0.34109 -0.32660 -0.29270 -0.26816 -0.24491 -0.23601 -0.23167 -0.22696 -0.21307 -0.18970 -0.08848 -0.04211 -0.02537 0.03725 0.06414 0.07359 0.07542 0.07861 0.08548 0.08762 0.09712 0.10442 0.11071 0.11916 0.12804 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13252 0.85919 0.97019 0.87096 1.29761 1.02294 1.05554 0.45060 0.23040 0.40047 1.13251 0.85919 0.97183 0.85945 1.11028 1.20496 1.06761 0.28817 0.37064 0.40389 1.15921 0.83096 0.82757 0.72835 0.97034 0.98481 1.12248 0.09977 0.07565 0.40966 1.15913 0.83108 0.82122 0.70896 0.96072 0.97527 1.16816 0.02877 0.09529 0.41590 1.15926 0.83099 0.82693 0.71974 0.97105 0.95065 1.14412 0.11730 0.05897 0.44003 1.15976 0.83028 0.88258 0.76786 0.91564 1.09016 0.91707 -0.03394 0.25235 0.31205 1.17412 0.81405 0.74608 0.32862 0.84466 0.89413 0.91875 -0.06510 -0.01736 0.24402 1.17425 0.81402 0.76535 0.30889 0.86149 0.90074 0.84342 -0.06013 0.09848 0.20972 1.17447 0.81394 0.78362 0.21914 0.87961 0.85500 0.77351 0.11894 0.05661 0.16981 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C C H H H H H H H H H H H H H H -0.290417 -0.268537 -0.208796 -0.164498 -0.219053 -0.093814 0.118023 0.083779 0.155348 0.238670 0.199888 -0.667328 -0.616746 -0.601583 -0.309055 -0.123835 -0.745778 0.240775 0.305726 0.240668 0.271076 0.246018 0.245869 0.268152 0.249828 0.249796 0.247232 0.256168 0.234013 0.234076 0.224334 0.00000 2.06960455e+00 2.11098735e-01 1.92987629e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2604 0.5366 0.0491 5.2879 -92.6550 -100.7930 -100.5657 0.7293 -0.0521 -0.0061 5.3495 -2.7884 -2.5611 0.7293 -0.0521 -0.0061 87.5251 -37.4900 6.0286 37.0801 30.8830 3.6343 -12.8545 -3.4823 1.4140 1.7900 -4313.4984 -1555.8478 -126.8542 -209.6316 -18.3011 123.4398 -22.7896 -9.1015 -23.3389 -1074.0053 -805.1829 -277.8902 -10.9867 -1.3518 11.2392 0 -796.0490797 3.839E-9 9.989E-5 3.9772529,-2.0731137,-1.9041392,0.5422357,-0.0387046,-0.0045374 C01 [X(C11H14N4O2)] 2.0696046 0.2110987 0.0192988 @ 0.000048733 -0.000204607 -0.000027253 0.000101762 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-0.000023764 -0.000015012 0.000030971 -0.000008927 -0.000019582 0.000013173 0.000012369 -0.000002837 -0.000006429 -0.000009210 220.1432999999999 AuxInfo=1/0/N:17,12,13,14,16,15,10,7,8,9,11,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNNN2C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s3s6;s2s4s5;s3;s4;s5;s10;s15;s16;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000052360 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:17,12,13,14,16,15,10,7,8,9,11,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNNN2C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s3s6;s2s4s5;s3;s4;s5;s10;s15;s16;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1745.inp" -scrdir="/scratch/" chk=000052360-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052360 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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| 0.000474 0.000101 0.015207 0.003487 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.388169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.1700923026 198 464 198 62 62 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 31 31 31 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 0 220.1432999999999 AuxInfo=1/0/N:17,12,13,14,16,15,10,7,8,9,11,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNNN2C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s3s6;s2s4s5;s3;s4;s5;s10;s15;s16;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716664 0.000000 3.128951 5.460187 0.000000 4.201132 2.347085 3.562298 0.000000 2.372767 2.344408 3.753038 2.416066 0.000000 4.735732 4.807994 2.292790 2.468138 4.114099 0.000000 2.426771 4.094504 1.402926 2.439973 2.377659 2.309618 0.000000 3.699685 3.590927 2.232881 1.387091 2.745106 1.377948 1.408049 0.000000 1.274350 3.696566 2.588932 2.927996 1.439938 3.677007 1.438201 2.506858 0.000000 4.435502 5.763587 1.398656 3.532364 4.541537 1.376057 2.250169 2.177750 3.668661 0.000000 3.708151 1.264471 4.197497 1.414826 1.425141 3.731541 2.830451 2.425426 2.564538 4.566494 0.000000 3.156735 6.614357 1.473840 4.937307 4.603976 3.720249 2.558128 3.667828 3.211942 2.577507 5.358675 0.000000 5.676464 2.829059 4.699469 1.475333 3.779409 2.954957 3.788364 2.483660 4.403210 4.281106 2.499916 6.149419 0.000000 2.809005 2.723998 5.056597 3.744649 1.481207 5.595301 3.750389 4.225132 2.500161 5.972352 2.454767 5.671237 4.954639 0.000000 5.633159 7.184936 2.507599 4.904750 5.982202 2.516493 3.648773 3.594811 5.023693 1.454050 6.006753 3.090942 5.453395 7.395667 0.000000 6.879419 7.802716 3.760414 5.457569 6.936253 2.997814 4.719787 4.315482 6.146217 2.478926 6.721222 4.457057 5.657214 8.396224 1.366259 0.000000 8.178042 9.305749 5.053687 6.959599 8.406560 4.502779 6.139375 5.816350 7.544321 3.890516 8.225864 5.470680 7.095008 9.854861 2.546090 1.505244 0.000000 3.857004 7.278850 2.129070 5.547626 5.315280 4.143382 3.270197 4.258952 3.952541 2.924656 6.030778 1.103755 6.688453 6.369048 3.115160 4.424857 5.276401 0.000000 2.304609 6.390452 2.092629 5.059960 4.182627 4.362961 2.628307 3.966635 2.743022 3.427726 5.183672 1.101093 6.411377 5.025848 4.148477 5.509300 6.566465 1.797610 0.000000 3.862375 7.278694 2.128874 5.545834 5.316753 4.139222 3.270021 4.256689 3.955287 2.920481 6.030621 1.103779 6.685660 6.371671 3.109742 4.417785 5.269606 1.801354 1.797914 0.000000 6.099623 2.313308 5.597402 2.089792 3.934223 4.023664 4.529755 3.366676 4.860272 5.317502 2.516412 7.007871 1.099603 4.845686 6.534162 6.756021 8.188701 7.579306 7.147288 7.575104 0.000000 6.142450 3.590646 4.850613 2.122834 4.408385 2.928694 4.120242 2.786134 4.887021 4.255055 3.226145 6.301885 1.102885 5.622040 5.285781 5.345501 6.726299 6.908465 6.665154 6.668563 1.807597 0.000000 6.142199 3.581392 4.858226 2.123389 4.404903 2.941339 4.124995 2.792925 4.887099 4.266500 3.220899 6.310079 1.102979 5.615965 5.298882 5.361144 6.741805 6.679792 6.672088 6.914909 1.807170 1.791340 0.000000 2.257548 3.802210 5.045623 4.504792 2.090271 6.015829 3.906843 4.701109 2.486934 6.151858 3.362308 5.372531 5.831183 1.099719 7.508385 8.626240 10.031215 6.051929 4.562113 6.055361 5.839437 6.453622 6.449180 0.000000 3.568954 2.688080 5.695843 4.061742 2.128089 6.061366 4.377201 4.702802 3.229938 6.534332 2.732530 6.358831 5.117862 1.102191 7.961486 8.906934 10.375196 7.159443 5.738324 6.933737 4.868475 5.662428 5.930801 1.810679 0.000000 3.566531 2.690395 5.694849 4.062898 2.128336 6.061735 4.376933 4.703274 3.228631 6.534047 2.733912 6.358389 5.119300 1.102230 7.961040 8.907274 10.375275 6.930461 5.738861 7.161316 4.873290 5.938227 5.654712 1.810403 1.785908 0.000000 5.681834 7.907173 2.722904 5.713570 6.445458 3.460503 4.067988 4.345611 5.307994 2.184018 6.681730 2.734090 6.414891 7.778416 1.097143 2.136837 2.788243 2.574081 3.834813 2.570686 7.474538 6.285668 6.297367 7.738898 8.388199 8.387009 0.000000 7.074979 7.297137 4.072121 4.965780 6.755026 2.645984 4.744723 4.023844 6.178793 2.677258 6.319947 5.049404 4.911113 8.235752 2.112453 1.099185 2.238081 5.123807 6.025698 5.115993 5.993782 4.537536 4.555079 8.602717 8.686743 8.687930 3.093809 0.000000 8.825532 9.730038 5.721319 7.397472 8.953331 4.998486 6.743356 6.328628 8.152377 4.524280 8.695660 6.186155 7.414133 10.408120 3.273885 2.163573 1.107948 6.127054 7.269309 5.853758 8.487820 6.891521 7.133529 10.625163 10.833812 10.979107 3.564570 2.603994 0.000000 8.824444 9.729022 5.720099 7.396429 8.952430 4.997377 6.742503 6.327641 8.151325 4.523122 8.694646 6.186232 7.412912 10.407270 3.272478 2.163547 1.107968 5.860707 7.270240 6.120459 8.488319 7.115889 6.905015 10.624588 10.977981 10.832989 3.562470 2.605402 1.772693 0.000000 8.147501 9.823038 5.098088 7.500539 8.683580 5.038225 6.335601 6.252705 7.674317 4.155481 8.677239 5.209176 7.815599 10.085988 2.703661 2.176403 1.103959 4.909084 6.306279 4.902978 8.915175 7.498091 7.512828 10.143439 10.648062 10.647779 2.486491 3.145743 1.792414 1.792255 0.000000 C11H14N4O2 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 0 220.1432999999999 AuxInfo=1/0/N:17,12,13,14,16,15,10,7,8,9,11,6,3,4,5,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:31O1O1NNNN2C3C3C3C3C3CCCC3C3CHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s3s6;s2s4s5;s3;s4;s5;s10;s15;s16;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8756808 0.2911194 0.2197084 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= 8515 NPrTT= 43764 LenC2= 7626 LenP2D= 25081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -795.658216182031 -795.219237990464 0.438978191567 -795.790986954883 -0.571748964418 -796.028849995407 -0.237863040525 -796.032283408861 -0.003433413453 -796.048271205500 -0.015987796639 -796.048919640171 -0.000648434671 -796.049064177116 -0.000144536946 -796.049086098618 -0.000021921502 -796.049090119527 -0.000004020909 -796.049071986897 0.000018132630 -796.049072088023 -0.000000101126 -796.049072293108 -0.000000205086 -796.049072356979 -0.000000063871 -796.049072399684 -0.000000042705 -796.049072402000 -0.000000002316 -796.049072402130 -0.000000000129 -796.049072402163 -0.000000000033 -796.049072402200 -0.000000000037 -796.049072402 19 7.923797748560e+02 -4.262562489618e+03 1.470963550057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 7.69D+02 2.15D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 2.12D+02 2.73D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 6.33D-01 8.04D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 2.17D-04 1.60D-03. 68 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 5.15D-08 3.25D-05. 14 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 6.56D-12 3.14D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 9.95D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.305 16.144 170.324 0.014 0.017 79.432 499.941 70.395 381.360 0.052 0.127 125.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1857.900S 2017-05-18T15:36:48.000+02:00 -18.74566 -18.74203 -14.08046 -14.06480 -14.05731 -14.00534 -10.03872 -10.01968 -9.98512 -9.98354 -9.95369 -9.94654 -9.93022 -9.92600 -9.92448 -9.92082 -9.90751 -0.98391 -0.96146 -0.94957 -0.89309 -0.85668 -0.82974 -0.75236 -0.72026 -0.67787 -0.67139 -0.65198 -0.63983 -0.59514 -0.58276 -0.54855 -0.52765 -0.50587 -0.48528 -0.46023 -0.45357 -0.43698 -0.42881 -0.41600 -0.40497 -0.40353 -0.38959 -0.38165 -0.38149 -0.37619 -0.37411 -0.36506 -0.35190 -0.34864 -0.34568 -0.34265 -0.34108 -0.32660 -0.29270 -0.26816 -0.24491 -0.23601 -0.23167 -0.22695 -0.21307 -0.18970 -0.08848 -0.04211 -0.02537 0.03725 0.06415 0.07359 0.07542 0.07861 0.08548 0.08762 0.09712 0.10442 0.11071 0.11916 0.12804 0.14486 0.14610 0.14707 0.15143 0.16153 0.16903 0.17229 0.17808 0.18057 0.19087 0.19651 0.20078 0.20370 0.21201 0.21642 0.22015 0.23925 0.24099 0.24539 0.24660 0.26164 0.26369 0.26542 0.26986 0.28374 0.29248 0.30236 0.30810 0.31037 0.32313 0.32770 0.33530 0.33874 0.35895 0.36026 0.36727 0.37724 0.38142 0.39652 0.39833 0.40981 0.41407 0.42906 0.43999 0.45115 0.46359 0.48002 0.49015 0.49995 0.50013 0.52653 0.53841 0.55231 0.59082 0.59676 0.60788 0.62321 0.63171 0.63680 0.66541 0.69216 0.70824 0.73723 0.77735 0.78411 0.79810 0.81358 0.81901 0.83168 0.87019 0.87627 0.88243 0.89251 0.90315 0.92234 0.93634 0.95133 0.97797 0.98576 1.03186 1.04210 1.04354 1.04865 1.05913 1.07049 1.07515 1.08750 1.10498 1.12404 1.15489 1.16789 1.18846 1.21372 1.23957 1.26011 1.27455 1.31269 1.34586 1.43044 1.45718 1.46905 1.55450 1.67999 1.71399 22.30380 22.39771 22.44445 22.52413 22.53736 22.55597 22.56583 22.59952 22.61556 22.70048 22.71592 31.47388 31.49465 31.50479 31.57744 41.55346 41.56347 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 O O N N N N 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 -0.290424 -0.268547 -0.208812 -0.164489 -0.219024 -0.093813 0.118123 0.083752 0.155271 0.238676 0.199896 -0.667319 -0.616757 -0.601595 -0.309070 -0.123847 -0.745788 0.240780 0.305718 0.240665 0.271084 0.246014 0.245868 0.268158 0.249830 0.249800 0.247241 0.256179 0.234012 0.234080 0.224338 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 O O N N N N C C C C C C C C C C C -0.290424 -0.268547 -0.208812 -0.164489 -0.219024 -0.093813 0.118123 0.083752 0.155271 0.238676 0.199896 0.119845 0.146210 0.166193 -0.061829 0.132332 -0.053358 0.00000 -2.06529870e+00 2.50341777e-01 -2.17186034e-03 2.73304819e+02 1.61435588e+01 1.70324204e+02 1.40324160e-02 1.65997219e-02 7.94324948e+01 -7.2586 -0.0011 -0.0009 -0.0007 3.6525 4.5700 49.4314 83.1613 89.6940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4145 83.1595 89.6914 94.4124 104.1463 120.1484 124.5354 128.1898 152.5656 170.7128 190.2855 222.7118 241.6467 273.3191 280.9664 292.1859 328.0939 330.4623 359.2166 390.5924 404.8553 422.6644 457.7722 492.9741 579.0164 625.1316 646.8210 690.5667 704.5854 724.4305 738.5613 766.0945 824.0656 832.5064 930.0695 959.9500 971.9349 973.2081 1028.6257 1044.8892 1054.3750 1098.4847 1125.8313 1129.5045 1132.6040 1147.9437 1195.8882 1213.8760 1228.2929 1257.5654 1281.4685 1296.6587 1302.7339 1353.1941 1392.0333 1397.1143 1414.2487 1426.1320 1438.5482 1457.4796 1460.4603 1470.4217 1474.6412 1476.7356 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