Gaussian 09 GINC-KIMIK2071 CBGUSER 000272446 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.13359999999983 0 1 AuxInfo=1/0/N:14,21,20,17,18,12,19,13,16,11,15,8,10,9,1,3,6,7,4,5,2/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s2s3s11;s9s13;s13;s16;s10s18;s17s19;s2;s11;s12;s8;s14;s14;s14;s17;s18;s1;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22184.inp" -scrdir="/scratch/" chk=000272446.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272446 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 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 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 16 17 17 18 18 19 20 21 21 21 12 30 15 21 15 9 9 10 10 11 13 24 16 19 12 15 22 14 23 16 17 25 26 27 18 20 28 19 29 20 31 32 33 34 1.4283 0.9945 1.3661 1.458 1.2058 1.2174 1.2302 1.2213 1.2196 1.4716 1.366 1.0552 1.4575 1.4661 1.5709 1.538 1.1257 1.517 1.1147 1.4382 1.4372 1.0945 1.1024 1.1003 1.4092 1.3701 1.0942 1.3896 1.1066 1.4242 1.0989 1.0948 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 11 11 13 4 4 5 6 6 7 8 8 8 12 12 15 1 1 1 11 11 14 8 8 16 12 12 12 25 25 26 2 2 3 9 9 13 13 13 20 16 16 19 10 10 18 17 17 19 2 2 2 32 32 33 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 30 21 13 24 24 5 16 16 7 19 19 12 15 22 15 22 22 11 14 23 14 23 23 16 17 17 25 26 27 26 27 27 3 11 11 13 18 18 20 28 28 19 29 29 18 20 20 19 31 31 32 33 34 33 34 34 110.6086 117.3065 123.9261 114.8361 121.2204 123.7553 118.1687 118.0759 124.9461 117.3654 117.6885 109.3488 108.8161 111.4063 108.5182 109.3465 109.354 108.6141 105.4223 109.5683 112.136 108.9362 112.0485 120.9395 121.2194 117.8408 112.6629 110.1315 112.0468 107.9411 108.2979 105.4254 123.9242 108.2086 127.8466 123.0959 116.942 119.9618 121.33 119.1562 119.4893 120.3984 119.3631 120.2385 120.3765 119.2354 120.3871 120.0681 121.4204 118.511 108.2323 110.488 102.6615 111.0193 112.0244 112.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 21 21 15 15 15 13 13 13 24 24 24 11 11 24 24 4 4 5 5 6 6 7 7 8 8 8 15 15 15 22 22 22 8 8 12 12 22 22 1 1 1 11 11 11 23 23 23 8 8 17 17 8 8 16 16 9 9 13 13 13 13 28 28 16 16 29 29 10 10 18 18 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 15 15 21 21 21 11 11 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 11 14 23 3 11 32 33 34 12 15 22 12 15 22 16 17 16 17 13 18 13 18 18 20 18 20 1 14 23 1 14 23 1 14 23 2 3 2 3 2 3 25 26 27 25 26 27 25 26 27 9 18 9 18 20 28 20 28 19 29 19 29 19 31 19 31 10 20 10 20 17 31 17 31 68.1457 -171.4983 -50.745 3.1387 -178.3978 78.5623 -43.1884 -162.8394 156.3699 -85.2529 35.3867 -22.128 96.2493 -143.1111 -175.6937 4.4828 2.7122 -177.1113 179.7105 -0.0744 -0.1952 -179.9801 -179.6586 -0.0246 0.3562 179.9903 45.2173 -70.8834 164.5048 -73.3455 170.5537 45.942 167.444 51.3432 -73.2685 99.6156 -81.999 -141.4855 36.9 -22.2797 156.1057 178.6536 58.0832 -58.9234 -63.3327 176.0969 59.0903 59.5373 -61.0331 -178.0397 -0.758 179.0207 179.0714 -1.15 -178.981 2.8263 1.1901 -177.0025 -179.9569 0.1079 0.251 -179.6841 -0.3157 179.9404 177.871 -1.8729 -179.712 0.6582 0.2226 -179.4073 179.7336 -0.5151 -0.6324 179.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 60511 LenC2= 10065 LenP2D= 32247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00273 0.00536 0.00706 0.00816 0.00904 0.00951 0.01298 0.01516 0.01615 0.01664 0.01851 0.01915 0.02012 0.02049 0.02111 0.02118 0.02154 0.02227 0.02573 0.04017 0.04471 0.05112 0.05546 0.05590 0.05742 0.05854 0.06574 0.07696 0.09658 0.09805 0.10250 0.10566 0.14713 0.15707 0.15898 0.15958 0.16001 0.16007 0.16035 0.16045 0.16133 0.16268 0.16781 0.17521 0.17730 0.19281 0.20146 0.21970 0.22029 0.23193 0.23606 0.24011 0.24597 0.24987 0.25002 0.25021 0.25089 0.25949 0.26947 0.28324 0.29944 0.30728 0.31346 0.31533 0.32305 0.32582 0.33076 0.33441 0.33758 0.33837 0.34177 0.34235 0.34307 0.34334 0.34584 0.35778 0.36545 0.37339 0.38433 0.39508 0.40990 0.41453 0.41928 0.43847 0.46189 0.49136 0.50121 0.52408 0.54115 0.66135 0.81620 0.89536 0.95027 0.96686 1.01378 RFO step: Lambda=-3.32493516D-07. 1 2 3 0.00234849 0.00000343 0.00000000 0.00000153 0.00000012 0.00000012 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 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 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 2.76997 1.88573 2.61397 2.81994 2.37355 2.43341 2.47496 2.44773 2.44191 2.77202 2.58903 1.96128 2.77355 2.78157 2.95908 2.91581 2.08577 2.89150 2.10042 2.74164 2.72132 2.08755 2.08300 2.08461 2.66439 2.63065 2.06350 2.64516 2.06552 2.68525 2.06583 2.08216 2.08236 2.07466 1.88614 2.03079 2.19632 2.04272 2.04413 2.13611 2.07831 2.06876 2.16640 2.05243 2.06435 1.89475 1.93110 1.93137 1.89990 1.91240 1.89406 1.90962 1.86631 1.92961 1.96608 1.87204 1.92084 2.13425 2.11786 2.03106 1.94009 1.90493 1.93545 1.89634 1.90251 1.88326 2.15852 1.94762 2.17702 2.13241 2.02770 2.12307 2.12797 2.07678 2.07786 2.08296 2.09014 2.11008 2.08468 2.08611 2.11236 2.08869 2.11809 2.07635 1.91531 1.91524 1.82701 1.91370 1.94563 1.94520 1.06199 -3.08700 -0.99602 0.02543 -3.12169 1.04537 -1.05856 3.13527 2.69796 -1.50138 0.59862 -0.43720 1.64664 -2.53654 -3.05797 0.07672 0.07719 -3.07131 3.10975 -0.02598 -0.03294 3.11452 -3.13854 -0.00612 0.00374 3.13615 0.88870 -1.18461 2.98239 -1.21458 2.99530 0.87911 2.99978 0.92647 -1.18971 1.76011 -1.38708 -2.44235 0.69365 -0.36203 2.77397 3.11466 1.02329 -1.04908 -1.07009 3.12172 1.04935 1.01805 -1.07332 3.13749 -0.02217 3.11324 3.12601 -0.02177 -3.11110 0.06733 0.02397 -3.08079 3.14104 0.00190 0.00528 -3.13386 -0.00967 -3.14052 3.09506 -0.03579 -3.14057 0.01034 -0.00146 -3.13373 -3.14055 -0.00944 -0.00829 3.12282 0.00008 -0.00002 -0.00010 -0.00004 -0.00011 0.00016 -0.00024 0.00004 0.00008 0.00002 -0.00003 0.00001 -0.00004 -0.00013 -0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00007 -0.00003 0.00005 0.00005 -0.00008 -0.00008 0.00012 -0.00007 -0.00018 -0.00010 -0.00008 0.00011 -0.00001 -0.00001 0.00005 -0.00009 0.00000 -0.00001 -0.00005 0.00012 -0.00001 0.00003 0.00005 -0.00005 0.00006 -0.00001 -0.00003 -0.00006 0.00000 -0.00001 0.00038 -0.00019 0.00011 0.00008 -0.00012 0.00005 0.00007 -0.00011 0.00005 0.00005 -0.00008 -0.00002 -0.00002 0.00000 0.00010 0.00002 0.00002 -0.00003 -0.00010 0.00002 0.00006 0.00004 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2.13606 2.07823 2.06889 2.16630 2.05251 2.06438 1.89476 1.93087 1.93133 1.90004 1.91257 1.89402 1.90943 1.86643 1.92942 1.96615 1.87213 1.92093 2.13422 2.11786 2.03109 1.94021 1.90492 1.93549 1.89627 1.90244 1.88323 2.15844 1.94740 2.17733 2.13234 2.02776 2.12307 2.12790 2.07679 2.07791 2.08297 2.09016 2.11005 2.08475 2.08617 2.11223 2.08883 2.11800 2.07631 1.91536 1.91551 1.82689 1.91379 1.94538 1.94515 1.06345 -3.08549 -0.99443 0.02587 -3.12094 1.04981 -1.05442 3.13939 2.69586 -1.50345 0.59632 -0.43973 1.64415 -2.53926 -3.05731 0.07723 0.07828 -3.07038 3.11110 -0.02431 -0.03171 3.11607 -3.13853 -0.00602 0.00372 3.13622 0.88944 -1.18395 2.98283 -1.21365 2.99615 0.87975 3.00058 0.92719 -1.18921 1.75722 -1.38966 -2.44528 0.69103 -0.36470 2.77161 3.11439 1.02303 -1.04933 -1.07048 3.12134 1.04899 1.01789 -1.07347 3.13735 -0.02205 3.11302 3.12627 -0.02185 -3.11088 0.06792 0.02405 -3.08033 3.14059 0.00178 0.00514 -3.13367 -0.00955 -3.14053 3.09481 -0.03617 -3.14014 0.01069 -0.00136 -3.13372 -3.14099 -0.00976 -0.00863 3.12260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000035 0.008943 0.002349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.261755e-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 1 1 2 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 16 17 17 18 18 19 20 21 21 21 12 30 15 21 15 9 9 10 10 11 13 24 16 19 12 15 22 14 23 16 17 25 26 27 18 20 28 19 29 20 31 32 33 34 1.4658 0.9979 1.3833 1.4922 1.256 1.2877 1.3097 1.2953 1.2922 1.4669 1.3701 1.0379 1.4677 1.4719 1.5659 1.543 1.1037 1.5301 1.1115 1.4508 1.4401 1.1047 1.1023 1.1031 1.4099 1.3921 1.092 1.3998 1.093 1.421 1.0932 1.1018 1.1019 1.0979 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0 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 12 15 11 11 13 4 4 5 6 6 7 8 8 8 12 12 15 1 1 1 11 11 14 8 8 16 12 12 12 25 25 26 2 2 3 9 9 13 13 13 20 16 16 19 10 10 18 17 17 19 2 2 2 32 32 33 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 30 21 13 24 24 5 16 16 7 19 19 12 15 22 15 22 22 11 14 23 14 23 23 16 17 17 25 26 27 26 27 27 3 11 11 13 18 18 20 28 28 19 29 29 18 20 20 19 31 31 32 33 34 33 34 34 108.0677 116.3554 125.8399 117.0393 117.1198 122.3902 119.0783 118.5315 124.1257 117.5955 118.2788 108.5613 110.6438 110.6595 108.8565 109.5726 108.5216 109.4134 106.9316 110.5587 112.6478 107.2597 110.0562 122.2835 121.3444 116.3709 111.1587 109.1443 110.8932 108.652 109.0058 107.9026 123.6742 111.5907 124.7343 122.1778 116.1786 121.6427 121.9237 118.9905 119.0528 119.3446 119.7563 120.8989 119.4435 119.5252 121.0291 119.6732 121.3577 118.9664 109.7391 109.7353 104.6801 109.6472 111.4763 111.4515 -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 = 0.0|-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 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 30 30 30 21 21 15 15 15 13 13 13 24 24 24 11 11 24 24 4 4 5 5 6 6 7 7 8 8 8 15 15 15 22 22 22 8 8 12 12 22 22 1 1 1 11 11 11 23 23 23 8 8 17 17 8 8 16 16 9 9 13 13 13 13 28 28 16 16 29 29 10 10 18 1 1 1 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 15 15 21 21 21 11 11 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 11 14 23 3 11 32 33 34 12 15 22 12 15 22 16 17 16 17 13 18 13 18 18 20 18 20 1 14 23 1 14 23 1 14 23 2 3 2 3 2 3 25 26 27 25 26 27 25 26 27 9 18 9 18 20 28 20 28 19 29 19 29 19 31 19 31 10 20 10 20 17 31 17 60.8474 -176.8721 -57.0678 1.4568 -178.8595 59.8953 -60.6511 179.6376 154.5819 -86.0228 34.2982 -25.0497 94.3457 -145.3333 -175.2085 4.3957 4.4228 -175.973 178.1754 -1.4884 -1.8875 178.4488 -179.8249 -0.3508 0.2142 179.6883 50.9187 -67.8732 170.8782 -69.5903 171.6178 50.3692 171.8749 53.083 -68.1656 100.8466 -79.4737 -139.9362 39.7435 -20.7431 158.9366 178.457 58.6304 -60.1081 -61.3117 178.8616 60.1231 58.3301 -61.4966 179.7649 -1.2703 178.3753 179.107 -1.2474 -178.2531 3.8575 1.3734 -176.516 179.9683 0.1088 0.3026 -179.557 -0.5543 -179.9388 177.3339 -2.0507 -179.9417 0.5923 -0.0837 -179.5497 -179.9404 -0.5411 -0.4748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.13359999999983 AuxInfo=1/0/N:14,21,20,17,18,12,19,13,16,11,15,8,10,9,1,3,6,7,4,5,2/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s2s3s11;s9s13;s13;s16;s10s18;s17s19;s2;s11;s12;s8;s14;s14;s14;s17;s18;s1;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.337955 0.000000 2.948756 2.271277 0.000000 5.846720 6.915631 6.739602 0.000000 3.716835 5.616534 5.013444 2.158635 0.000000 9.029409 6.720926 8.309884 6.150145 7.026494 0.000000 8.983875 7.603291 8.715573 4.766341 6.204814 2.164555 0.000000 2.726647 3.190539 3.170824 4.149575 2.600220 6.306215 6.334157 0.000000 4.729074 5.785569 5.598537 1.217392 1.230188 5.989556 5.009735 2.936771 0.000000 8.377506 6.597382 7.911993 4.976994 6.022142 1.221304 1.219574 5.662886 4.919777 0.000000 2.437260 2.354713 2.468862 5.618379 3.953432 7.027834 7.421568 1.471639 4.404415 6.592629 0.000000 1.428279 3.605304 2.927060 6.256769 4.292899 8.469236 8.713336 2.483047 5.069077 7.966078 1.570948 0.000000 4.086292 3.513200 4.100111 3.623169 2.824249 4.967870 4.992069 1.366046 2.545881 4.296974 2.505159 3.761342 0.000000 2.343855 4.775773 4.425897 6.300930 4.467501 8.664830 8.810992 3.089050 5.203587 8.128477 2.562249 1.517000 4.169107 0.000000 3.025628 1.366052 1.205818 6.346466 4.741300 7.368694 7.909948 2.447712 5.165428 7.031616 1.538027 2.523525 3.253411 3.881613 0.000000 4.898402 4.855207 5.212885 2.298127 2.307638 4.727738 4.146417 2.440183 1.457453 3.773691 3.818752 4.861942 1.438155 5.087134 4.538734 0.000000 5.062117 3.104509 4.466282 4.759986 4.252796 4.096931 4.720651 2.442713 3.827393 3.750624 2.933904 4.416365 1.437204 4.856320 3.424610 2.462604 0.000000 6.284734 5.627078 6.332206 2.676886 3.555056 3.559291 2.738138 3.716648 2.443564 2.478147 4.969300 6.143032 2.465418 6.307640 5.589309 1.409164 2.813677 0.000000 6.912008 5.367333 6.545875 4.066495 4.731033 2.299412 2.301874 4.196953 3.731912 1.466139 5.163880 6.520791 2.830983 6.734409 5.663687 2.428705 2.420932 1.389639 0.000000 6.380683 4.201038 5.709798 4.936668 5.011707 2.727708 3.583201 3.692496 4.279130 2.493520 4.302933 5.768296 2.447539 6.095111 4.709082 2.823184 1.370094 2.441677 1.424224 0.000000 5.396449 1.457986 2.724597 7.888988 6.686901 7.298239 8.298498 4.464710 6.823703 7.288124 3.731584 4.839354 4.693144 6.125602 2.412301 5.906986 4.195667 6.552212 6.199715 5.058948 0.000000 3.394960 2.393176 3.303229 6.115504 4.680785 6.640542 7.284642 2.154578 4.940258 6.354731 1.125705 2.215125 2.727970 2.750594 2.186390 4.115694 2.677994 5.062984 5.006641 3.966461 3.841464 0.000000 2.085445 3.611312 2.879635 7.329583 5.355866 9.170198 9.592263 3.423315 6.131975 8.769978 2.201597 1.114718 4.648818 2.193965 2.638585 5.850161 5.091927 7.089450 7.345450 6.451020 4.674547 2.628863 0.000000 2.236947 4.018744 3.416937 3.788471 1.861389 7.049378 6.796407 1.055235 2.599238 6.279087 2.140975 2.532822 2.115172 3.050466 3.025327 2.673464 3.406622 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85952 0.94048 0.91478 1.30771 1.14454 1.00882 0.50398 0.40152 0.22711 1.13235 0.85930 0.95054 0.87732 1.23864 1.00750 1.19545 0.44694 0.15274 0.39969 1.13244 0.85922 0.97315 0.83244 1.04398 1.27670 1.09487 0.30424 0.43139 0.25386 1.13259 0.85893 0.98221 0.90893 1.06462 1.22261 1.06497 0.24226 0.35136 0.34183 1.13256 0.85898 0.97463 0.92096 0.97853 1.27335 1.11057 0.18786 0.40115 0.38831 1.13259 0.85894 0.98097 0.90389 1.37117 0.94022 1.04188 0.43147 0.19262 0.33806 1.13259 0.85894 0.98169 0.90542 1.12317 1.17448 1.05422 0.28364 0.32830 0.34221 1.15912 0.83107 0.81647 0.77291 0.94126 1.04154 1.12729 0.07206 0.25843 0.40067 1.15947 0.83054 0.89840 0.55788 0.96834 1.02425 0.99900 0.04073 0.20115 0.27659 1.15948 0.83053 0.90017 0.55356 1.02408 0.97992 0.98646 0.17174 0.10172 0.26419 1.17432 0.81400 0.72789 0.63952 0.82706 0.88716 0.89275 0.02295 0.09580 0.14542 1.17444 0.81407 0.74084 0.58064 0.91002 0.82605 0.81198 0.15516 0.08131 0.02876 1.17439 0.81396 0.77161 0.31013 0.86266 0.92038 0.79432 -0.06783 -0.07991 0.14062 1.17419 0.81429 0.72695 0.67914 0.94036 0.91120 0.88368 0.23680 0.18683 0.14944 1.17456 0.81383 0.80689 0.21622 0.77919 0.82947 0.86598 0.12908 0.04207 0.08747 1.17422 0.81392 0.75125 0.39209 0.93636 0.79514 0.88857 -0.13123 0.00305 0.20402 1.17427 0.81406 0.74946 0.53137 0.95761 0.88716 0.81198 0.04699 0.04648 0.23511 1.17435 0.81395 0.75303 0.61856 0.94925 0.91803 0.75557 0.18630 0.17795 0.18479 1.17428 0.81398 0.76114 0.35766 0.80653 0.92028 0.88454 -0.07250 -0.22161 0.16060 1.17439 0.81395 0.75498 0.58771 0.92328 0.93908 0.75372 0.12866 0.16613 0.19798 1.17433 0.81429 0.75340 0.67352 0.97958 0.80485 0.86550 0.18679 0.12327 0.13132 0.50273 0.23708 0.51409 0.26699 0.44846 0.14606 0.51260 0.27686 0.50732 0.24161 0.50814 0.25165 0.50966 0.20031 0.49233 0.17978 0.47446 0.14862 0.50447 0.20860 0.51298 0.23828 0.51058 0.23731 0.51367 0.24569 -7.4294 4.6743 -1.8450 8.9693 -142.4039 -129.2972 -118.4407 -15.2962 4.9397 9.3646 -12.3567 0.7501 11.6066 -15.2962 4.9397 9.3646 -111.4521 72.9152 5.8815 -29.0886 -16.7058 -8.2580 16.0469 -0.6483 1.7945 3.9620 -6427.4035 -2423.5071 -687.5769 -468.7293 90.4086 -356.8712 119.2405 18.3472 0.5176 -1453.5772 -1047.4923 -494.5695 69.9674 -36.3270 -40.9129 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 0 286.13359999999983 AuxInfo=1/0/N:14,21,20,17,18,12,19,13,16,11,15,8,10,9,1,3,6,7,4,5,2/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s2s3s11;s9s13;s13;s16;s10s18;s17s19;s2;s11;s12;s8;s14;s14;s14;s17;s18;s1;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.372552 0.000000 2.861503 2.327592 0.000000 5.953973 7.151277 6.839270 0.000000 3.707480 5.725935 4.962661 2.276032 0.000000 9.181485 6.985573 8.510060 6.259220 7.175161 0.000000 9.112064 7.897911 8.893536 4.778444 6.308364 2.285945 0.000000 2.787753 3.286883 3.183878 4.249569 2.628387 6.395743 6.419334 0.000000 4.785448 5.935094 5.622627 1.287703 1.309691 6.064308 5.029150 2.965503 0.000000 8.469295 6.832389 8.051019 5.006797 6.102340 1.295281 1.292204 5.698740 4.921377 0.000000 2.475151 2.421762 2.483316 5.711316 3.954553 7.141694 7.536359 1.466889 4.426574 6.656705 0.000000 1.465803 3.648456 2.924512 6.295056 4.238329 8.551451 8.779041 2.462942 5.050199 7.990513 1.565880 0.000000 4.148444 3.671004 4.156319 3.708339 2.867201 5.056395 5.074986 1.370054 2.554794 4.328993 2.526318 3.751595 0.000000 2.407531 4.855189 4.435643 6.263112 4.376691 8.701581 8.814430 3.053443 5.127354 8.100598 2.576520 1.530116 4.127579 0.000000 3.024393 1.383254 1.256030 6.492028 4.764229 7.538433 8.088959 2.475579 5.231260 7.157216 1.542979 2.528743 3.318029 3.904933 0.000000 4.974725 5.028592 5.276481 2.376840 2.388661 4.793666 4.182886 2.470871 1.467697 3.771538 3.853364 4.859580 1.450815 5.033903 4.621662 0.000000 5.141957 3.303272 4.576289 4.832549 4.298998 4.165321 4.806031 2.450187 3.829077 3.773834 2.979766 4.437479 1.440060 4.851945 3.516346 2.456554 0.000000 6.366938 5.840694 6.430597 2.719326 3.634347 3.635922 2.773401 3.755185 2.442935 2.480233 5.022174 6.152087 2.497811 6.259662 5.698970 1.409935 2.831699 0.000000 6.998687 5.587128 6.667363 4.119020 4.809490 2.368698 2.374585 4.226895 3.736866 1.471945 5.217942 6.537166 2.857077 6.701805 5.776068 2.425197 2.432197 1.399759 0.000000 6.481113 4.429149 5.854275 5.004430 5.085207 2.773639 3.659340 3.724835 4.289230 2.499456 4.370326 5.806697 2.476242 6.097125 4.830027 2.823239 1.392082 2.455414 1.420971 0.000000 5.385919 1.492249 2.757804 8.167563 6.801979 7.699025 8.710831 4.580576 7.007749 7.648221 3.809567 4.878135 4.898527 6.209251 2.443955 6.134720 4.472123 6.847085 6.526122 5.397166 0.000000 3.421909 2.450388 3.314382 6.194732 4.682518 6.750037 7.404391 2.124256 4.948214 6.419250 1.103741 2.197319 2.733604 2.772398 2.163566 4.134467 2.717540 5.108122 5.055954 4.030767 3.933420 0.000000 2.127974 3.616515 2.940164 7.381190 5.317554 9.230019 9.652358 3.399563 6.124022 8.781639 2.172605 1.111497 4.631000 2.177884 2.648497 5.846752 5.094452 7.094438 7.349123 6.470862 4.690163 2.553274 0.000000 2.346346 4.092332 3.408500 3.826271 1.828636 7.080830 6.802062 1.037864 2.569086 6.246859 2.147819 2.551757 2.061696 3.045484 3.050485 2.636792 3.369333 4.039301 4.793983 4.535552 5.276963 2.985253 3.597551 0.000000 3.386060 4.883647 4.947889 6.817373 5.138185 8.484326 8.816054 3.503726 5.691500 8.015490 2.851402 2.186736 4.358223 1.104683 4.203224 5.362934 4.786580 6.442923 6.685018 5.955216 6.286018 2.598797 2.521556 3.766146 0.000000 2.627900 5.717641 5.005056 6.948749 4.981471 9.781760 9.814884 4.016749 5.877573 9.149814 3.522036 2.159286 5.154989 1.102278 4.682559 5.971385 5.943623 7.231214 7.752456 7.191111 6.985219 3.792680 2.510447 3.824061 1.792822 0.000000 2.666916 5.244932 4.829160 5.307384 3.550481 8.209348 8.085879 2.746678 4.249982 7.490591 2.837230 2.182213 3.659092 1.103126 4.282405 4.303931 4.581171 5.519439 6.114392 5.721840 6.639780 3.105596 3.100957 2.563273 1.797477 1.783107 0.000000 5.044761 2.480430 4.155595 5.818465 4.989941 4.807757 5.765405 2.691513 4.729212 4.643793 2.638000 4.144456 2.188700 4.705240 2.975895 3.451355 1.091960 3.922813 3.418315 2.146307 3.699837 2.142647 4.586924 3.717775 4.517461 5.786454 4.686569 0.000000 7.089161 6.880818 7.314145 2.349098 3.931008 3.990673 2.457971 4.637954 2.625872 2.706553 5.984520 7.010077 3.483284 7.036733 6.672053 2.170796 3.924720 1.093026 2.173796 3.449835 7.843879 6.132256 8.001514 4.744732 7.279538 7.945618 6.198216 5.015733 0.000000 0.997887 4.012998 2.105023 6.294920 4.081810 9.326884 9.327298 3.054236 5.121107 8.653576 2.643213 2.012869 4.371535 3.278459 2.636987 5.247484 5.277293 6.613301 7.190848 6.620033 4.802381 3.672092 2.366315 2.707120 4.153405 3.530487 3.594470 5.106795 7.357819 0.000000 7.300192 4.685789 6.428699 6.061579 6.165132 2.426069 3.978716 4.618938 5.381156 2.695391 5.029320 6.500884 3.472614 6.811988 5.351841 3.915973 2.171819 3.433184 2.172287 1.093191 5.510825 4.525628 7.039248 5.503772 6.536663 7.914107 6.543730 2.491546 4.337210 7.398139 0.000000 5.495177 2.133415 2.747132 7.801964 6.535152 7.643472 8.468755 4.627485 6.714697 7.500214 4.151043 5.249627 4.871784 6.631643 2.732232 5.935413 4.596758 6.621204 6.403669 5.443669 1.101833 4.481450 5.216134 5.204607 6.852261 7.406138 6.935624 4.043989 7.541058 4.816737 5.651573 0.000000 5.388760 2.133445 2.739735 8.912122 7.349431 8.766686 9.756880 5.141174 7.714833 8.700551 4.166569 4.927645 5.680796 6.323476 2.737605 6.956845 5.378853 7.781442 7.534124 6.397782 1.101935 4.347733 4.518017 5.741776 6.424468 6.964027 6.897657 4.561466 8.776107 4.729209 6.530407 1.801320 0.000000 6.321332 2.064575 3.818071 8.706610 7.528234 7.391230 8.658853 5.227124 7.584675 7.524044 4.483966 5.660211 5.326803 6.874460 3.314052 6.553163 4.610940 7.081319 6.545770 5.326485 1.097865 4.368319 5.457358 6.033391 6.802609 7.707836 7.296364 3.761475 8.097193 5.813388 5.219966 1.817993 1.817810 0.000000 0.4243443 0.1853813 0.1460515 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= 228 228 228 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 60511 LenC2= 10012 LenP2D= 31984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.13D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 228 228 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1115.67492715687 -1115.76670765091 -0.091780494039 -1114.00871440900 1.757993241914 -1115.84299332718 -1.834278918187 -1115.79150136710 0.051491960088 -1116.17554225678 -0.384040889684 -1116.10099174121 0.074550515568 -1116.21505663161 -0.114064890395 -1116.26519638156 -0.050139749948 -1116.26949610541 -0.004299723859 -1116.27250181013 -0.003005704718 -1116.27270438439 -0.000202574256 -1116.27272550971 -0.000021125325 -1116.27272968846 -0.000004178748 -1116.27273061370 -0.000000925234 -1116.27272826785 0.000002345842 -1116.27273146166 -0.000003193803 -1116.27273155227 -0.000000090617 -1116.27273168769 -0.000000135418 -1116.27273173810 -0.000000050408 -1116.27273174050 -0.000000002403 -1116.27273174075 -0.000000000243 -1116.27273174086 -0.000000000111 -1116.27273174087 -0.000000000017 -1116.27273174 24 1.112898202789e+03 -6.098230702920e+03 2.126942471555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92296037e+00 1.83900546e+00 -7.25869956e-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 8 8 8 8 8 8 8 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 -0.003911598 -0.017736148 0.022508301 0.007231566 0.006780834 -0.011017699 -0.041965325 -0.022896341 0.055223711 0.081344723 -0.048817937 0.026727203 -0.089497137 -0.037613404 0.006067656 0.009295120 0.092238442 -0.034023706 0.073677118 -0.059756344 0.029211922 -0.017935496 -0.008279009 -0.003856762 0.007643759 0.066914024 -0.025316578 -0.066055762 -0.027661118 0.004716331 -0.003161698 0.001310331 -0.008463167 0.005257110 0.010583161 -0.006478595 -0.005223080 -0.008053478 0.003063093 -0.002414474 -0.007670012 -0.008163066 0.035071527 0.008701343 -0.057025999 0.008811479 0.020858237 -0.006656345 -0.016195303 -0.004359680 -0.000901918 0.010645383 -0.013171512 0.006201856 -0.017899472 0.002868878 -0.002562690 0.020650279 0.009949759 -0.002482280 0.001268606 0.009245989 -0.001011580 -0.002508774 -0.006661500 0.011957425 0.004287785 0.001787588 -0.004070761 0.008293641 0.013658490 -0.004943677 0.000342410 0.005064781 -0.004485644 -0.002579653 0.001321733 0.000860084 0.003485369 0.001530867 0.002981052 0.002135164 -0.001740495 0.001155740 -0.006462973 0.004567387 -0.002528598 0.000606801 0.000900569 -0.000703043 -0.000687342 -0.003214600 0.001123708 0.000870799 0.002991020 0.005778450 -0.003577091 0.000993972 0.002676857 -0.000843461 0.005364174 0.004438716 0.092238442 0.025024252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1116.30849606214 -1116.30855134844 -0.000055286299 -1116.30854473086 0.000006617583 -1116.30855166454 -0.000006933681 -1116.30854732019 0.000004344347 -1116.30854723867 0.000000081522 -1116.30854739008 -0.000000151409 -1116.30854730033 0.000000089753 -1116.30854767724 -0.000000376918 -1116.30854768844 -0.000000011200 -1116.30854768851 -0.000000000071 -1116.30854768869 -0.000000000174 -1116.30854768870 -0.000000000011 -1116.30854768874 -0.000000000040 -1116.30854769 14 1.111514844892e+03 -6.045033065977e+03 2.101272350478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 -18.856975 -18.812369 -18.811149 -18.809969 -18.802062 -18.802049 -18.778117 -14.224353 -14.214463 -14.067768 -10.074113 -10.017260 -9.998952 -9.997840 -9.990989 -9.986759 -9.985982 -9.962199 -9.960177 -9.951864 -9.908405 -1.120026 -1.111170 -1.057079 -0.980094 -0.964763 -0.955791 -0.952578 -0.914195 -0.839130 -0.781159 -0.758362 -0.735476 -0.707875 -0.676396 -0.673193 -0.644269 -0.597536 -0.572163 -0.559958 -0.549511 -0.527751 -0.512860 -0.500096 -0.498516 -0.482333 -0.481648 -0.475637 -0.471807 -0.463382 -0.460614 -0.449063 -0.444518 -0.434782 -0.425609 -0.419920 -0.412784 -0.405247 -0.395225 -0.385501 -0.367718 -0.363012 -0.361445 -0.349592 -0.342991 -0.324567 -0.307532 -0.304771 -0.284632 -0.278695 -0.273893 -0.270697 -0.268889 -0.260374 -0.252888 -0.249471 -0.241140 -0.229035 -0.150655 -0.139641 -0.097244 -0.072102 -0.049537 0.000520 0.032289 0.036210 0.052945 0.061101 0.066590 0.070651 0.073114 0.093331 0.098512 0.103184 0.110245 0.116725 0.130894 0.135439 0.137188 0.139654 0.141929 0.145128 0.149403 0.156413 0.163688 0.169931 0.175840 0.189480 0.190555 0.197886 0.206148 0.213738 0.219036 0.227544 0.231766 0.239116 0.243078 0.253843 0.266163 0.270246 0.272091 0.291500 0.295747 0.297189 0.307431 0.314280 0.323571 0.325880 0.334888 0.344075 0.353561 0.358967 0.360728 0.368592 0.374618 0.382491 0.385546 0.413208 0.417975 0.430963 0.435244 0.439699 0.461859 0.463227 0.471248 0.484786 0.503225 0.509754 0.517626 0.522707 0.543249 0.552573 0.561684 0.575549 0.588491 0.597228 0.607910 0.610873 0.634974 0.652672 0.667169 0.670000 0.675702 0.684054 0.695299 0.708200 0.722606 0.730464 0.741472 0.777272 0.785751 0.787994 0.799359 0.805098 0.821203 0.826485 0.839392 0.861078 0.876978 0.899247 0.913417 0.917381 0.934768 0.944552 0.974044 0.985265 0.996594 1.015171 1.017750 1.029740 1.049204 1.068520 1.073238 1.078160 1.103642 1.129713 1.135048 1.151824 1.174228 1.236111 1.257357 1.284721 1.315484 1.342653 1.368878 1.392080 1.436665 1.521598 1.565116 1.593937 1.621241 1.672608 1.721488 1.731064 1.769954 22.215079 22.373754 22.469205 22.504567 22.525877 22.545332 22.591488 22.616688 22.618456 22.673715 22.733329 31.324831 31.351594 31.518054 41.441890 41.447291 41.452807 41.488898 41.506810 41.538722 41.563593 29.115805 29.116771 29.116639 29.116899 29.116166 29.117557 29.118158 22.046964 22.046830 22.044190 15.956084 15.956194 15.953838 15.956667 15.960275 15.953811 15.958276 15.952753 15.953944 15.953793 15.955796 2.479471 2.489475 2.490206 2.772771 2.760968 2.813195 2.484143 1.981595 1.668142 1.874078 1.783801 1.773074 1.616371 1.682335 2.041097 1.808492 1.535331 1.716790 2.051329 1.692227 1.754141 1.620896 2.316915 1.547842 1.668515 1.780586 1.947296 1.712827 1.459288 1.902982 2.158966 2.034920 1.552286 1.805694 1.478530 1.668398 1.569551 1.407755 1.378661 1.547337 1.578250 1.191218 1.869609 1.319638 1.562417 2.089743 2.289127 1.512140 2.334211 2.343209 2.386846 2.390586 2.395289 2.528610 2.233411 2.583444 1.853981 2.466612 2.442624 2.371743 1.727961 2.057192 2.077698 2.619866 1.997217 1.734494 1.721473 3.085425 1.608011 1.980741 1.655475 1.643156 1.609309 1.889818 1.604037 1.570152 1.801426 1.254280 1.475552 2.523275 2.008232 1.570464 1.687809 1.624076 1.907367 2.543249 1.718680 1.660502 1.940368 2.216822 1.533124 1.952708 1.874070 1.521016 2.333126 1.716499 1.519176 2.479856 1.356852 1.494008 1.564372 1.847800 1.604596 1.697532 2.045926 1.770567 1.597145 1.753488 2.147016 2.505509 2.325789 2.077800 2.001462 1.778106 2.321487 1.953836 1.793150 2.042688 2.455022 2.239328 2.670142 2.055710 1.978163 2.250763 2.295685 2.245529 1.951070 2.064556 2.494407 2.628063 2.159177 2.651350 2.827538 2.627403 2.287090 2.296240 2.376457 2.527439 2.553066 2.434918 2.420693 2.585606 2.454272 2.554347 2.402858 2.408647 2.535456 2.339725 2.589329 2.449401 2.594730 2.475057 2.729693 2.407508 2.789672 2.805026 2.825985 2.681335 2.728041 2.665925 2.744582 2.881349 2.823932 2.918205 2.834821 2.830898 2.827787 2.685334 2.685617 2.753983 2.839689 2.938629 2.711410 2.758774 2.839207 2.898402 2.978626 2.796079 2.962914 2.808183 3.027999 2.912987 3.660086 3.218784 3.913303 3.108730 4.502679 4.657294 4.665776 5.055862 5.102871 5.107728 5.332994 5.363042 57.413576 57.406536 57.391687 57.409155 57.411033 57.404317 57.390981 57.391926 57.387970 57.401583 57.384460 80.066369 80.066704 80.070156 105.851346 105.851371 105.849685 105.849693 105.840408 105.838863 105.837375 1.111514844892D+03 PT6695.500S 2018-03-14T15:18:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O O 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 -0.440760 -0.260485 -0.202291 -0.170316 -0.226916 -0.191814 -0.184674 -0.420819 0.043639 0.028157 -0.226867 -0.123270 0.359661 -0.702874 0.255255 0.172615 -0.254498 -0.531794 0.415107 -0.439863 -0.506845 0.260189 0.218914 0.405476 0.210539 0.251068 0.240206 0.290035 0.327889 0.376925 0.286930 0.248738 0.252101 0.240644 0.00000 -18.80205 -18.77812 -14.22435 -14.21446 -14.06777 -10.07411 -10.01726 -9.99895 -9.99784 -9.99099 -9.98676 -9.98598 -9.96220 -9.96018 -9.95186 -9.90840 -1.12003 -1.11117 -1.05708 -0.98009 -0.96476 -0.95579 -0.95258 -0.91419 -0.83913 -0.78116 -0.75836 -0.73548 -0.70787 -0.67640 -0.67319 -0.64427 -0.59754 -0.57216 -0.55996 -0.54951 -0.52775 -0.51286 -0.50010 -0.49852 -0.48233 -0.48165 -0.47564 -0.47181 -0.46338 -0.46061 -0.44906 -0.44452 -0.43478 -0.42561 -0.41992 -0.41278 -0.40525 -0.39523 -0.38550 -0.36772 -0.36301 -0.36144 -0.34959 -0.34299 -0.32457 -0.30753 -0.30477 -0.28463 -0.27870 -0.27389 -0.27070 -0.26889 -0.26037 -0.25289 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1.17430 0.81408 0.74864 0.54698 0.94733 0.88631 0.80912 0.06583 0.05171 0.23584 1.17436 0.81395 0.75598 0.61421 0.94893 0.91691 0.75468 0.17579 0.17095 0.18107 1.17432 0.81401 0.76223 0.36209 0.79839 0.92000 0.87860 -0.10058 -0.21323 0.15815 1.17440 0.81397 0.75689 0.58588 0.91616 0.93892 0.75159 0.12727 0.15862 0.19613 1.17438 0.81430 0.75345 0.68155 0.96075 0.81923 0.84655 0.18333 0.13500 0.13003 0.51083 0.22629 0.51526 0.26824 0.45718 0.14984 0.50873 0.28666 0.50692 0.24202 0.50732 0.25422 0.51194 0.20525 0.49596 0.16673 0.47226 0.15402 0.50546 0.20286 0.50850 0.23683 0.50886 0.23934 0.51173 0.24426 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 O O O O O O O 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 -0.443110 -0.264997 -0.239321 -0.189874 -0.244859 -0.214395 -0.205285 -0.394790 0.023768 0.015860 -0.232106 -0.117804 0.338792 -0.681914 0.275087 0.231788 -0.280122 -0.506831 0.446034 -0.419833 -0.498574 0.262881 0.216501 0.392976 0.204619 0.251061 0.238463 0.282804 0.337311 0.373723 0.291682 0.254663 0.251796 0.244009 0.00000 -2.97002783e+00 2.16064355e+00 -7.87446728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5491 5.4918 -2.0015 9.5475 -146.1501 -129.7374 -118.8325 -18.3625 5.9635 11.0679 -14.5768 1.8360 12.7408 -18.3625 5.9635 11.0679 -127.9389 87.6148 10.4316 -34.5174 -4.1547 -3.2911 11.7914 2.6584 4.7953 -1.7984 -6810.6509 -2432.9673 -704.1804 -507.4840 181.1221 -331.6716 146.8375 71.4035 9.8115 -1484.3481 -1090.1890 -501.9999 101.6083 -27.7533 -36.7012 0 -1116.3085477 5.133E-9 6.717E-5 -10.8374742,1.3649957,9.4724785,-13.652066,4.433728,8.2287018 C01 [X(C11H13N3O7)] -2.9700278 2.1606435 -0.7874467 @ 0.000011841 -0.000003766 0.000107682 0.000000872 -0.000022793 -0.000025334 0.000050234 0.000046542 -0.000093387 0.000119790 -0.000088677 0.000055951 0.000218499 0.000086771 -0.000044133 0.000019014 0.000042075 -0.000003420 0.000067304 -0.000037659 0.000029376 0.000058137 -0.000002278 -0.000002117 -0.000347266 0.000031711 -0.000056315 -0.000212631 -0.000039261 -0.000009206 -0.000072035 -0.000037241 -0.000097232 0.000054960 0.000063769 -0.000106377 -0.000012939 0.000051322 -0.000007075 -0.000006267 0.000043296 0.000007655 -0.000056533 0.000007608 0.000148108 0.000048813 -0.000105936 0.000044045 0.000004383 0.000006889 -0.000023246 -0.000080754 0.000021630 0.000000789 0.000217725 0.000069914 -0.000008731 -0.000062826 -0.000038259 0.000023948 -0.000015702 -0.000109847 -0.000013326 0.000012397 0.000013916 0.000009596 0.000020484 0.000004352 0.000010388 -0.000015783 0.000021182 0.000054349 0.000002474 -0.000008101 -0.000006236 -0.000000300 -0.000009887 -0.000010723 0.000012150 -0.000008256 -0.000007277 -0.000017856 -0.000006188 0.000010261 0.000000692 -0.000001582 0.000001594 -0.000013923 -0.000019907 -0.000024036 0.000005080 0.000011202 0.000003195 -0.000001429 0.000021327 0.000021004 -0.000011168 0.000016170 0.000014470 0.000002566 -0.000020038 -0.000004237 286.13359999999983 AuxInfo=1/0/N:14,21,20,17,18,12,19,13,16,11,15,8,10,9,1,3,6,7,4,5,2/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s2s3s11;s9s13;s13;s16;s10s18;s17s19;s2;s11;s12;s8;s14;s14;s14;s17;s18;s1;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000272446 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H13N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.13359999999983 0 1 AuxInfo=1/0/N:14,21,20,17,18,12,19,13,16,11,15,8,10,9,1,3,6,7,4,5,2/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s2s3s11;s9s13;s13;s16;s10s18;s17s19;s2;s11;s12;s8;s14;s14;s14;s17;s18;s1;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17610.inp" -scrdir="/scratch/" chk=000272446-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 000272446 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 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| 0.000387 0.000082 0.066738 0.019145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.073013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1715.9372994486 236 556 236 78 78 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 34 34 34 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 0 286.13359999999983 AuxInfo=1/0/N:14,21,20,17,18,12,19,13,16,11,15,8,10,9,1,3,6,7,4,5,2/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s2s3s11;s9s13;s13;s16;s10s18;s17s19;s2;s11;s12;s8;s14;s14;s14;s17;s18;s1;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.372553 0.000000 2.861503 2.327592 0.000000 5.953973 7.151278 6.839270 0.000000 3.707480 5.725934 4.962660 2.276033 0.000000 9.181485 6.985572 8.510059 6.259220 7.175161 0.000000 9.112064 7.897911 8.893536 4.778444 6.308364 2.285946 0.000000 2.787754 3.286883 3.183878 4.249569 2.628386 6.395743 6.419334 0.000000 4.785448 5.935093 5.622626 1.287704 1.309692 6.064308 5.029150 2.965503 0.000000 8.469295 6.832389 8.051018 5.006797 6.102340 1.295281 1.292205 5.698739 4.921376 0.000000 2.475151 2.421762 2.483316 5.711317 3.954552 7.141694 7.536360 1.466890 4.426574 6.656705 0.000000 1.465803 3.648456 2.924511 6.295056 4.238329 8.551450 8.779042 2.462941 5.050199 7.990513 1.565879 0.000000 4.148444 3.671003 4.156319 3.708339 2.867201 5.056395 5.074986 1.370054 2.554794 4.328993 2.526318 3.751595 0.000000 2.407531 4.855189 4.435643 6.263112 4.376691 8.701581 8.814430 3.053443 5.127354 8.100598 2.576519 1.530117 4.127579 0.000000 3.024393 1.383254 1.256029 6.492029 4.764229 7.538433 8.088959 2.475580 5.231260 7.157216 1.542979 2.528743 3.318030 3.904933 0.000000 4.974725 5.028592 5.276481 2.376840 2.388661 4.793666 4.182886 2.470871 1.467696 3.771538 3.853365 4.859580 1.450815 5.033903 4.621663 0.000000 5.141957 3.303271 4.576288 4.832549 4.298997 4.165321 4.806031 2.450187 3.829076 3.773834 2.979766 4.437479 1.440060 4.851945 3.516346 2.456554 0.000000 6.366938 5.840693 6.430596 2.719326 3.634346 3.635923 2.773401 3.755185 2.442933 2.480234 5.022174 6.152087 2.497811 6.259661 5.698970 1.409935 2.831699 0.000000 6.998687 5.587128 6.667363 4.119021 4.809491 2.368698 2.374585 4.226895 3.736865 1.471944 5.217943 6.537166 2.857077 6.701805 5.776068 2.425198 2.432197 1.399759 0.000000 6.481113 4.429148 5.854274 5.004430 5.085208 2.773639 3.659341 3.724835 4.289230 2.499456 4.370326 5.806697 2.476242 6.097126 4.830027 2.823239 1.392082 2.455415 1.420972 0.000000 5.385919 1.492249 2.757804 8.167563 6.801978 7.699024 8.710831 4.580576 7.007749 7.648220 3.809567 4.878134 4.898527 6.209251 2.443955 6.134720 4.472122 6.847085 6.526121 5.397166 0.000000 3.421909 2.450388 3.314382 6.194733 4.682518 6.750037 7.404391 2.124257 4.948214 6.419250 1.103741 2.197318 2.733605 2.772398 2.163566 4.134467 2.717540 5.108123 5.055954 4.030768 3.933421 0.000000 2.127974 3.616515 2.940164 7.381191 5.317553 9.230019 9.652358 3.399563 6.124023 8.781639 2.172605 1.111497 4.631001 2.177884 2.648497 5.846753 5.094452 7.094437 7.349123 6.470863 4.690163 2.553274 0.000000 2.346346 4.092332 3.408499 3.826272 1.828636 7.080830 6.802062 1.037864 2.569087 6.246859 2.147819 2.551757 2.061697 3.045483 3.050485 2.636792 3.369333 4.039301 4.793984 4.535552 5.276963 2.985253 3.597551 0.000000 3.386059 4.883646 4.947889 6.817373 5.138184 8.484325 8.816054 3.503726 5.691500 8.015490 2.851401 2.186736 4.358223 1.104683 4.203224 5.362934 4.786580 6.442922 6.685018 5.955216 6.286018 2.598797 2.521557 3.766146 0.000000 2.627899 5.717641 5.005056 6.948749 4.981470 9.781759 9.814884 4.016749 5.877574 9.149814 3.522036 2.159287 5.154990 1.102278 4.682559 5.971385 5.943623 7.231213 7.752456 7.191111 6.985219 3.792679 2.510447 3.824060 1.792822 0.000000 2.666916 5.244932 4.829159 5.307384 3.550480 8.209348 8.085879 2.746677 4.249982 7.490591 2.837229 2.182213 3.659092 1.103126 4.282404 4.303931 4.581171 5.519438 6.114392 5.721841 6.639780 3.105596 3.100958 2.563272 1.797477 1.783107 0.000000 5.044761 2.480429 4.155594 5.818466 4.989941 4.807757 5.765405 2.691514 4.729212 4.643793 2.638000 4.144455 2.188700 4.705240 2.975894 3.451356 1.091960 3.922813 3.418316 2.146307 3.699836 2.142647 4.586924 3.717775 4.517460 5.786453 4.686569 0.000000 7.089162 6.880818 7.314144 2.349098 3.931008 3.990673 2.457971 4.637954 2.625871 2.706553 5.984520 7.010077 3.483284 7.036733 6.672053 2.170796 3.924720 1.093026 2.173796 3.449835 7.843879 6.132256 8.001515 4.744732 7.279538 7.945618 6.198216 5.015734 0.000000 0.997887 4.012998 2.105024 6.294920 4.081810 9.326884 9.327298 3.054237 5.121107 8.653576 2.643213 2.012870 4.371536 3.278460 2.636987 5.247484 5.277294 6.613300 7.190848 6.620033 4.802381 3.672092 2.366316 2.707120 4.153406 3.530487 3.594470 5.106795 7.357820 0.000000 7.300192 4.685788 6.428698 6.061578 6.165131 2.426069 3.978717 4.618937 5.381155 2.695391 5.029320 6.500883 3.472613 6.811988 5.351840 3.915973 2.171818 3.433184 2.172287 1.093191 5.510825 4.525628 7.039248 5.503771 6.536662 7.914106 6.543729 2.491546 4.337210 7.398139 0.000000 5.495177 2.133416 2.747132 7.801964 6.535151 7.643473 8.468756 4.627486 6.714697 7.500214 4.151044 5.249627 4.871785 6.631643 2.732232 5.935413 4.596758 6.621204 6.403669 5.443670 1.101832 4.481450 5.216134 5.204607 6.852261 7.406139 6.935624 4.043989 7.541058 4.816737 5.651573 0.000000 5.388761 2.133446 2.739736 8.912123 7.349431 8.766686 9.756881 5.141175 7.714833 8.700551 4.166570 4.927645 5.680796 6.323477 2.737606 6.956846 5.378853 7.781442 7.534124 6.397782 1.101935 4.347734 4.518017 5.741776 6.424468 6.964027 6.897657 4.561466 8.776107 4.729210 6.530407 1.801320 0.000000 6.321333 2.064576 3.818071 8.706611 7.528234 7.391230 8.658853 5.227125 7.584676 7.524045 4.483967 5.660211 5.326803 6.874461 3.314053 6.553164 4.610940 7.081319 6.545770 5.326486 1.097866 4.368319 5.457359 6.033392 6.802609 7.707836 7.296364 3.761475 8.097194 5.813389 5.219966 1.817994 1.817810 0.000000 C11H13N3O7 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 0 286.13359999999983 AuxInfo=1/0/N:14,21,20,17,18,12,19,13,16,11,15,8,10,9,1,3,6,7,4,5,2/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,16.1,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1O1NNNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;s8;s1s11;s8;s12;s2s3s11;s9s13;s13;s16;s10s18;s17s19;s2;s11;s12;s8;s14;s14;s14;s17;s18;s1;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4243443 0.1853813 0.1460515 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= 60511 LenC2= 10012 LenP2D= 31984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.13D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 228 228 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1115.66160220859 -1115.75740389681 -0.095801688219 -1113.91394566218 1.843458234634 -1115.63963486146 -1.725689199283 -1115.69322153765 -0.053586676191 -1116.13723409598 -0.444012558321 -1113.91315520109 2.224078894886 -1116.16938785741 -2.256232656317 -1116.22590081349 -0.056512956087 -1116.27830150561 -0.052400692119 -1116.28298228093 -0.004680775313 -1116.30645866153 -0.023476380602 -1116.30825898451 -0.001800322979 -1116.30839275847 -0.000133773965 -1116.30841417226 -0.000021413789 -1116.30841814532 -0.000003973056 -1116.30852464819 -0.000106502878 -1116.30852400312 0.000000645078 -1116.30852460388 -0.000000600766 -1116.30852438494 0.000000218946 -1116.30852529074 -0.000000905807 -1116.30852533170 -0.000000040960 -1116.30852533466 -0.000000002959 -1116.30852533506 -0.000000000399 -1116.30852533517 -0.000000000108 -1116.30852533512 0.000000000045 -1116.30852534 26 1.111514991987e+03 -6.045033415023e+03 2.101272598252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728655. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.07D+03 2.60D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.85D+02 8.88D+00. 102 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.90D+00 1.32D-01. 102 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.50D-03 3.27D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.53D-07 5.25D-05. 21 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.79D-11 7.23D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.14D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.105 -13.800 199.017 0.610 22.562 109.544 608.835 -33.905 468.552 2.561 116.484 202.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2889.700S 2018-03-14T15:30:45.000+01:00 -18.85697 -18.81237 -18.81115 -18.80997 -18.80206 -18.80205 -18.77811 -14.22435 -14.21446 -14.06776 -10.07411 -10.01727 -9.99895 -9.99783 -9.99099 -9.98675 -9.98598 -9.96219 -9.96017 -9.95186 -9.90841 -1.12002 -1.11117 -1.05708 -0.98009 -0.96476 -0.95579 -0.95257 -0.91419 -0.83913 -0.78116 -0.75836 -0.73547 -0.70788 -0.67640 -0.67319 -0.64427 -0.59754 -0.57216 -0.55996 -0.54951 -0.52775 -0.51286 -0.50009 -0.49851 -0.48233 -0.48165 -0.47564 -0.47180 -0.46338 -0.46061 -0.44906 -0.44452 -0.43478 -0.42561 -0.41992 -0.41278 -0.40525 -0.39523 -0.38550 -0.36772 -0.36301 -0.36144 -0.34959 -0.34299 -0.32456 -0.30753 -0.30477 -0.28463 -0.27869 -0.27389 -0.27070 -0.26889 -0.26037 -0.25289 -0.24947 -0.24114 -0.22903 -0.15065 -0.13964 -0.09724 -0.07210 -0.04953 0.00052 0.03229 0.03622 0.05296 0.06111 0.06659 0.07066 0.07311 0.09334 0.09852 0.10318 0.11024 0.11673 0.13091 0.13545 0.13720 0.13967 0.14194 0.14514 0.14941 0.15642 0.16370 0.16994 0.17585 0.18950 0.19059 0.19789 0.20616 0.21375 0.21903 0.22756 0.23177 0.23912 0.24307 0.25386 0.26617 0.27027 0.27213 0.29151 0.29575 0.29720 0.30744 0.31429 0.32360 0.32592 0.33489 0.34409 0.35358 0.35897 0.36075 0.36860 0.37465 0.38249 0.38554 0.41325 0.41799 0.43097 0.43525 0.43973 0.46188 0.46323 0.47125 0.48480 0.50323 0.50978 0.51761 0.52270 0.54326 0.55256 0.56169 0.57555 0.58849 0.59725 0.60792 0.61088 0.63497 0.65268 0.66718 0.67001 0.67570 0.68408 0.69532 0.70820 0.72262 0.73049 0.74147 0.77727 0.78577 0.78801 0.79938 0.80512 0.82121 0.82649 0.83938 0.86107 0.87698 0.89924 0.91341 0.91739 0.93478 0.94455 0.97405 0.98525 0.99659 1.01518 1.01776 1.02974 1.04920 1.06852 1.07325 1.07816 1.10365 1.12972 1.13504 1.15183 1.17423 1.23612 1.25735 1.28474 1.31549 1.34265 1.36889 1.39208 1.43667 1.52160 1.56512 1.59393 1.62126 1.67262 1.72151 1.73108 1.76996 22.21508 22.37376 22.46921 22.50457 22.52588 22.54534 22.59150 22.61669 22.61845 22.67372 22.73333 31.32483 31.35159 31.51806 41.44189 41.44729 41.45281 41.48891 41.50681 41.53872 41.56359 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 O O O O O O O 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 -0.443124 -0.265052 -0.239344 -0.189887 -0.244886 -0.214400 -0.205290 -0.394791 0.023807 0.015815 -0.231637 -0.117894 0.338564 -0.681938 0.275016 0.231797 -0.279968 -0.506850 0.446219 -0.419865 -0.498558 0.262745 0.216485 0.392931 0.204632 0.251061 0.238473 0.282775 0.337293 0.373718 0.291697 0.254652 0.251789 0.244015 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 21 O O O O O O O N N N C C C C C C C C C C C -0.069406 -0.265052 -0.239344 -0.189887 -0.244886 -0.214400 -0.205290 -0.001860 0.023807 0.015815 0.031108 0.098591 0.338564 0.012228 0.275016 0.231797 0.002808 -0.169557 0.446219 -0.128167 0.251898 0.00000 2.78115847e+00 2.37811316e+00 8.47932811e-01 2.69104716e+02 -1.38000424e+01 1.99017201e+02 6.09676292e-01 2.25619991e+01 1.09544367e+02 -8.2563 0.0007 0.0009 0.0009 2.8754 6.2575 17.2111 34.2380 40.6555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9054 34.2109 40.6492 57.5900 74.4104 79.2377 83.0039 94.4453 107.3083 126.6192 155.0662 165.8138 178.5411 192.2546 198.3536 245.6043 271.6641 289.9687 314.1577 332.4630 343.8290 351.2731 384.6925 406.0429 440.8857 444.9514 504.3150 517.9831 577.0619 599.5513 608.5469 644.6123 654.1459 680.0465 688.6086 706.6303 726.4384 731.7452 755.4114 811.9721 827.2474 840.1352 865.0062 882.1346 889.5345 907.3707 961.6474 968.4360 992.9372 1011.3706 1048.5547 1063.2565 1092.8420 1108.1028 1112.8471 1124.4537 1143.2754 1151.1132 1153.1244 1172.3465 1214.8433 1245.8585 1258.8528 1264.4309 1298.2129 1304.3499 1346.3238 1348.6460 1363.2993 1379.3378 1385.6745 1401.8301 1422.4367 1449.1917 1453.6748 1459.5338 1460.3676 1467.6200 1479.2301 1520.5139 1574.8516 1623.2726 1627.5499 2962.8401 3001.5298 3016.0299 3045.4313 3100.3437 3112.3765 3124.3329 3164.5394 3173.2631 3187.2044 3190.9020 3280.7367 3458.0036 6.4335 5.1613 5.7180 13.3845 5.2996 1.4906 3.4640 4.4967 4.3557 4.6906 7.3416 5.2087 3.7794 4.9604 1.2666 6.1452 5.3586 4.4997 5.8793 6.4014 6.9066 8.0352 9.0834 7.0388 3.9591 3.0721 9.6506 3.6277 1.0954 5.7236 4.2460 6.1247 7.2366 6.8292 5.9487 7.4468 7.1703 4.8069 12.6315 4.3896 1.7884 3.1387 2.6529 1.5007 5.8098 2.8119 3.1904 1.4088 1.3399 2.0643 2.5240 2.1278 2.0849 3.3097 1.3227 2.4491 2.0821 1.6542 1.7053 7.2108 6.3990 1.5698 1.3687 1.2853 1.4261 1.9533 4.1864 1.4075 5.4323 1.8046 2.7218 1.3713 1.1905 3.6308 1.0494 1.1016 1.0515 2.5553 1.0603 4.1024 6.5292 7.9539 7.1223 1.0849 1.0369 1.0290 1.0848 1.0994 1.0999 1.1055 1.1059 1.0883 1.0919 1.0969 1.0783 1.0652 0.0011 0.0036 0.0056 0.0262 0.0173 0.0055 0.0141 0.0236 0.0296 0.0443 0.1040 0.0844 0.0710 0.1080 0.0294 0.2184 0.2330 0.2229 0.3419 0.4169 0.4811 0.5842 0.7920 0.6837 0.4534 0.3584 1.4461 0.5735 0.2149 1.2122 0.9264 1.4994 1.8245 1.8608 1.6619 2.1908 2.2294 1.5165 4.2469 1.7051 0.7211 1.3052 1.1695 0.6880 2.7086 1.3640 1.7383 0.7785 0.7783 1.2441 1.6350 1.4173 1.4671 2.3944 0.9651 1.8245 1.6034 1.2915 1.3360 5.8391 5.5642 1.4356 1.2779 1.2107 1.4161 1.9580 4.4709 1.5083 5.9487 2.0228 3.0791 1.5877 1.4192 4.4927 1.3066 1.3826 1.3213 3.2428 1.3670 5.5882 9.5409 12.3484 11.1158 5.6113 5.5039 5.5150 5.9281 6.2262 6.2775 6.3578 6.5249 6.4564 6.5348 6.5803 6.8381 7.5050 0.6604 0.9291 0.7030 0.1215 0.6593 1.6061 0.1326 4.5273 3.3487 1.1585 0.7177 2.3708 0.5527 8.8633 4.4220 2.2771 13.7609 9.0006 0.8598 1.5774 16.0917 5.6647 2.6503 12.3850 1.6717 17.7038 1.3482 9.8447 271.4773 2.6349 3.4580 4.7671 16.6852 14.8310 10.7889 8.7136 10.3432 4.0438 8.9203 6.5289 41.2332 19.4001 14.6790 78.8889 11.8681 13.5424 36.4129 27.6859 0.7971 17.0119 6.6212 58.6571 26.3558 34.4434 5.8324 54.9804 121.2762 7.6545 109.0057 366.1077 462.8139 72.3729 42.9212 36.6378 31.2787 106.8880 160.2993 26.2167 39.2731 62.8056 29.7660 38.1809 17.5871 5.7770 17.2698 8.5203 9.7344 2.2876 10.5607 171.2710 122.1893 209.7947 349.4083 53.2480 12.6739 21.2288 16.8170 19.9367 25.3208 17.8803 8.1513 0.8604 18.1663 3.4822 141.4313 50.3207 8 8 8 8 8 8 8 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 0.00 -0.03 0.15 -0.06 -0.05 -0.19 0.23 -0.04 0.12 0.03 0.07 -0.15 0.02 0.08 -0.13 -0.03 -0.07 0.16 -0.01 -0.05 0.10 0.00 0.05 -0.04 0.02 0.07 -0.11 -0.02 -0.04 0.10 0.00 0.03 0.00 -0.06 0.00 0.11 0.00 0.04 -0.03 -0.17 0.04 0.10 0.08 -0.02 -0.01 0.01 0.04 -0.05 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 -0.02 0.00 0.05 -0.03 -0.11 -0.23 -0.04 0.06 -0.04 -0.06 -0.02 0.16 0.01 0.05 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