Gaussian 09 GINC-KIMIK2068 CBGUSER 000258841 EM64L-G09RevD.01 21-Feb-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 292.2290999999998 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,10,13,9,11,14,15,12,7,6,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33SO1OO1NN2NNC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s5;s5;s6s7s9;s1s5s6;s10;s2s8s9;s4s7s8;s13;s13;s16;s17;s18s19;s1;s10;s10;s7;s16;s17;s18;s19;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1957.inp" -scrdir="/scratch/" chk=000258841.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 000258841 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 13 13 16 16 17 17 18 18 19 19 20 21 21 21 12 21 14 8 33 15 9 10 12 11 12 11 15 24 14 15 11 14 13 22 23 16 17 18 25 19 26 20 27 20 28 29 30 31 32 1.7379 1.7995 1.2077 1.3963 1.0226 1.208 1.4115 1.4766 1.3834 1.3857 1.3787 1.3939 1.4278 1.0245 1.4568 1.44 1.4247 1.4439 1.5104 1.1241 1.1167 1.4024 1.4015 1.397 1.0949 1.398 1.0891 1.3989 1.0894 1.3986 1.089 1.0889 1.102 1.0985 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 8 9 9 10 11 11 11 15 3 3 14 5 5 11 5 5 5 13 13 22 6 6 7 1 1 5 10 10 16 2 2 8 4 4 7 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 30 30 31 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 21 33 10 12 12 12 15 24 24 14 15 15 11 14 14 13 22 23 22 23 23 7 9 9 5 6 6 16 17 17 8 9 9 7 8 8 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 103.0528 104.881 124.5891 106.2939 129.0096 104.5008 120.2117 120.4991 119.276 114.161 112.2911 128.3671 105.7058 129.9293 124.3389 111.2211 108.2007 109.2835 110.1545 111.4455 106.3676 127.8133 110.7842 121.4 123.088 124.1984 112.7031 119.502 120.4245 120.0711 120.7551 129.4564 109.7133 120.7879 123.7772 115.2786 119.8568 120.0474 120.0958 119.7897 120.5341 119.676 120.1358 119.8077 120.0566 120.1857 119.8156 119.9986 119.9609 120.0164 120.0227 111.8039 112.0117 108.0607 107.2527 108.6309 109.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 21 21 12 12 12 33 33 10 10 12 12 9 9 9 12 12 12 9 9 10 10 12 12 11 11 15 15 24 24 11 11 24 24 3 3 15 15 3 3 14 14 5 5 14 14 5 5 11 11 5 5 22 22 23 23 10 10 17 17 10 10 16 16 13 13 25 25 13 13 26 26 16 16 27 27 17 17 28 28 1 1 1 1 1 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 21 21 21 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 12 12 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 30 31 32 14 15 11 14 11 14 13 22 23 13 22 23 1 6 1 6 7 9 1 5 6 9 6 9 4 8 4 8 2 9 2 9 4 7 4 7 6 7 6 7 2 8 2 8 16 17 16 17 16 17 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29 165.4913 -13.2451 54.0372 -66.3791 173.5337 107.8516 -95.3477 177.4397 -4.3897 0.9173 179.0879 -87.7207 33.394 148.8178 87.9822 -150.903 -35.4793 179.9476 -1.1853 3.6322 -177.5006 -179.7201 -0.2997 179.7787 0.9263 178.7371 -0.628 0.0699 -179.2952 -179.7268 4.6505 -1.0434 -176.666 -20.8479 162.0186 -173.1453 9.7212 21.7372 -162.7872 174.4522 -10.0722 -0.391 179.0726 -178.6921 0.7714 0.6824 177.4917 178.5495 -4.6412 88.8526 -91.7095 -31.1102 148.3277 -148.9293 30.5086 179.4272 -0.5886 -0.0127 179.9716 -179.4421 0.6939 -0.0074 -179.8714 0.0284 -179.9898 -179.9559 0.026 0.0119 -179.8925 179.8771 -0.0274 -0.0239 179.9632 179.9943 -0.0186 0.0037 -179.9835 179.908 -0.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10436 LenP2D= 33311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00272 0.00614 0.00866 0.00949 0.01197 0.01244 0.01332 0.01450 0.01495 0.01578 0.01706 0.01776 0.02021 0.02086 0.02095 0.02105 0.02106 0.02111 0.02112 0.02117 0.02340 0.02792 0.03620 0.04203 0.04687 0.06472 0.06835 0.09936 0.10161 0.10467 0.12072 0.13346 0.15747 0.15949 0.15999 0.16001 0.16005 0.16014 0.16031 0.16088 0.19199 0.20525 0.21999 0.22032 0.22754 0.23274 0.23800 0.24277 0.24810 0.24904 0.25070 0.25090 0.25343 0.25715 0.25995 0.26706 0.27361 0.29888 0.31242 0.32000 0.32453 0.32763 0.33391 0.33712 0.33931 0.34118 0.34446 0.34899 0.34934 0.34956 0.34999 0.35629 0.36939 0.38042 0.39560 0.40543 0.41684 0.41735 0.43272 0.43715 0.44281 0.45359 0.45617 0.45798 0.45927 0.46047 0.47454 0.48481 0.50514 0.53250 0.85758 0.96073 RFO step: Lambda=-7.10038946D-08. 1 2 3 0.00230886 0.00000275 0.00000000 0.00000174 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.39814 3.56273 2.38546 2.70737 1.91573 2.40386 2.66415 2.81981 2.62533 2.60949 2.57734 2.62556 2.62998 1.93012 2.72419 2.67658 2.65656 2.73563 2.88425 2.08262 2.08871 2.68106 2.67842 2.66914 2.07200 2.67048 2.07258 2.67361 2.07045 2.67194 2.07052 2.07085 2.07456 2.07564 2.07957 1.71928 1.76958 2.20486 1.85274 2.22497 1.81007 2.10647 2.11869 2.05802 2.01751 1.99268 2.27295 1.83133 2.28198 2.16919 1.98226 1.85213 1.86031 1.92685 1.93788 1.90033 2.20684 1.96005 2.11626 2.13764 2.17492 1.97054 2.09323 2.10621 2.08371 2.14542 2.24539 1.89238 2.18544 2.08883 2.00891 2.09681 2.08233 2.10401 2.10156 2.09165 2.08997 2.09902 2.08949 2.09465 2.09463 2.09288 2.09566 2.09057 2.09671 2.09588 1.90373 1.91203 1.83520 1.92662 1.94239 1.94136 2.96455 -0.16150 1.02684 -1.08375 3.11163 -3.13361 -0.00091 3.11533 -0.06559 0.00945 3.11171 -1.56808 0.55191 2.57558 1.53029 -2.63291 -0.60924 -3.13730 -0.00959 0.04055 -3.11493 -3.13050 0.00114 3.13267 0.00531 3.12502 -0.00580 -0.01579 3.13658 -3.14106 -0.00142 -0.00023 3.13941 0.00566 -3.13612 -3.12530 0.01611 0.00368 -3.13608 3.13476 -0.00500 -0.00679 3.12544 -3.11232 0.01990 0.02307 -3.11832 3.11867 -0.02272 1.48748 -1.66344 -0.59023 2.54204 -2.69958 0.43269 -3.13880 0.01194 0.01200 -3.12044 3.13936 -0.00379 -0.01151 3.12853 -0.00436 -3.13874 3.12797 -0.00641 0.00334 3.14026 -3.13670 0.00023 -0.00390 -3.13820 3.13046 -0.00385 0.00441 3.13872 -3.13251 0.00180 0.00001 -0.00006 0.00001 -0.00002 -0.00003 0.00012 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00007 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 -0.00002 0.00011 -0.00003 0.00008 0.00003 0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00007 -0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00007 0.00003 -0.00007 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00003 0.00000 0.00002 -0.00004 0.00001 0.00014 -0.00009 0.00003 -0.00006 -0.00003 -0.00006 0.00003 0.00004 -0.00006 -0.00004 0.00010 0.00001 0.00000 -0.00001 -0.00008 0.00009 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00010 -0.00011 0.00001 -0.00001 0.00002 -0.00001 0.00030 0.00042 0.00082 0.00084 0.00090 -0.00115 -0.00101 -0.00018 -0.00067 0.00015 -0.00034 0.00112 0.00126 0.00126 0.00071 0.00085 0.00085 0.00006 -0.00005 0.00040 0.00029 0.00015 0.00018 -0.00019 -0.00008 0.00010 0.00007 -0.00034 -0.00038 -0.00017 -0.00030 0.00026 0.00013 0.00016 0.00019 0.00000 0.00003 -0.00002 0.00010 0.00014 0.00026 -0.00021 -0.00018 0.00023 0.00026 0.00031 0.00028 -0.00026 -0.00029 0.00186 0.00188 0.00165 0.00167 0.00170 0.00172 0.00002 -0.00025 0.00001 -0.00027 -0.00006 -0.00004 -0.00005 -0.00002 0.00002 -0.00003 0.00030 0.00025 0.00006 0.00004 0.00004 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00025 -0.00003 -0.00005 -0.00001 0.00008 0.00004 -0.00010 -0.00001 0.00005 0.00006 -0.00002 0.00004 0.00001 0.00007 0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00008 -0.00023 -0.00004 0.00011 -0.00007 0.00008 -0.00003 0.00006 -0.00002 -0.00004 0.00004 0.00001 -0.00004 -0.00002 0.00006 0.00014 -0.00018 0.00002 0.00003 0.00005 -0.00008 0.00001 -0.00002 0.00001 0.00015 -0.00002 -0.00013 0.00010 -0.00007 -0.00003 0.00006 -0.00001 -0.00005 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00015 0.00010 0.00004 -0.00013 -0.00005 -0.00008 0.00051 0.00083 0.00086 0.00087 0.00089 -0.00021 0.00029 0.00013 0.00008 0.00019 0.00013 0.00032 0.00033 0.00016 0.00026 0.00026 0.00010 -0.00005 -0.00033 0.00000 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-0.00007 -0.00003 0.00011 -0.00008 -0.00004 -0.00002 0.00008 -0.00006 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00024 -0.00001 0.00005 -0.00014 -0.00003 -0.00009 0.00082 0.00125 0.00168 0.00171 0.00179 -0.00136 -0.00072 -0.00005 -0.00060 0.00034 -0.00020 0.00144 0.00159 0.00142 0.00097 0.00112 0.00095 0.00000 -0.00038 0.00040 0.00001 -0.00005 -0.00002 -0.00015 0.00025 0.00024 0.00021 -0.00073 -0.00076 -0.00034 -0.00080 0.00060 0.00014 0.00046 0.00019 -0.00029 -0.00057 -0.00012 0.00031 0.00062 0.00106 -0.00021 -0.00018 0.00029 0.00032 0.00018 0.00048 -0.00045 -0.00016 0.00248 0.00244 0.00238 0.00235 0.00248 0.00244 -0.00017 -0.00058 -0.00013 -0.00054 0.00010 0.00003 0.00006 -0.00001 0.00009 0.00001 0.00051 0.00042 0.00004 -0.00001 0.00011 0.00007 0.00001 -0.00003 0.00010 0.00005 -0.00008 -0.00004 -0.00003 0.00001 3.39817 3.56239 2.38541 2.70742 1.91569 2.40402 2.66422 2.81978 2.62530 2.60953 2.57739 2.62555 2.63004 1.93014 2.72432 2.67657 2.65657 2.73560 2.88430 2.08261 2.08873 2.68102 2.67846 2.66917 2.07198 2.67046 2.07257 2.67356 2.07044 2.67194 2.07052 2.07084 2.07458 2.07567 2.07956 1.71936 1.76932 2.20484 1.85278 2.22493 1.81008 2.10644 2.11872 2.05803 2.01748 1.99267 2.27300 1.83129 2.28198 2.16921 1.98241 1.85209 1.86023 1.92691 1.93787 1.90022 2.20678 1.96005 2.11631 2.13773 2.17485 1.97051 2.09334 2.10614 2.08367 2.14540 2.24546 1.89232 2.18542 2.08888 2.00889 2.09681 2.08236 2.10398 2.10158 2.09167 2.08993 2.09906 2.08944 2.09466 2.09464 2.09286 2.09567 2.09054 2.09674 2.09588 1.90397 1.91202 1.83525 1.92647 1.94236 1.94127 2.96537 -0.16025 1.02852 -1.08204 3.11342 -3.13496 -0.00164 3.11528 -0.06618 0.00979 3.11151 -1.56663 0.55349 2.57700 1.53126 -2.63180 -0.60829 -3.13730 -0.00997 0.04095 -3.11492 -3.13054 0.00112 3.13252 0.00556 3.12526 -0.00559 -0.01652 3.13581 -3.14140 -0.00222 0.00038 3.13956 0.00612 -3.13593 -3.12559 0.01554 0.00355 -3.13577 3.13538 -0.00394 -0.00700 3.12526 -3.11203 0.02022 0.02326 -3.11784 3.11822 -0.02288 1.48996 -1.66100 -0.58784 2.54438 -2.69710 0.43513 -3.13897 0.01137 0.01187 -3.12098 3.13946 -0.00376 -0.01145 3.12852 -0.00427 -3.13873 3.12847 -0.00599 0.00338 3.14026 -3.13659 0.00029 -0.00388 -3.13823 3.13056 -0.00379 0.00433 3.13868 -3.13254 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000015 0.009906 0.002309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467684e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 13 13 16 16 17 17 18 18 19 19 20 21 21 21 12 21 14 8 33 15 9 10 12 11 12 11 15 24 14 15 11 14 13 22 23 16 17 18 25 19 26 20 27 20 28 29 30 31 32 1.7982 1.8853 1.2623 1.4327 1.0138 1.2721 1.4098 1.4922 1.3893 1.3809 1.3639 1.3894 1.3917 1.0214 1.4416 1.4164 1.4058 1.4476 1.5263 1.1021 1.1053 1.4188 1.4174 1.4125 1.0965 1.4132 1.0968 1.4148 1.0956 1.4139 1.0957 1.0958 1.0978 1.0984 1.1005 -DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 8 9 9 10 11 11 11 15 3 3 14 5 5 11 5 5 5 13 13 22 6 6 7 1 1 5 10 10 16 2 2 8 4 4 7 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 30 30 31 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 21 33 10 12 12 12 15 24 24 14 15 15 11 14 14 13 22 23 22 23 23 7 9 9 5 6 6 16 17 17 8 9 9 7 8 8 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 98.5076 101.3896 126.329 106.1543 127.4811 103.7094 120.6918 121.3923 117.916 115.5947 114.1723 130.2305 104.9273 130.7479 124.2855 113.575 106.1193 106.5877 110.4003 111.0324 108.8806 126.4425 112.3024 121.2527 122.4778 124.6135 112.9035 119.9332 120.6772 119.3875 122.9236 128.6512 108.4253 125.2166 119.6813 115.102 120.1384 119.3085 120.551 120.4106 119.8427 119.7467 120.2652 119.7188 120.0147 120.0135 119.9133 120.0726 119.7809 120.1327 120.0851 109.0756 109.5514 105.1494 110.3869 111.291 111.2317 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 21 21 12 12 12 33 33 10 10 12 12 9 9 9 12 12 12 9 9 10 10 12 12 11 11 15 15 24 24 11 11 24 24 3 3 15 15 3 3 14 14 5 5 14 14 5 5 11 11 5 5 22 22 23 23 10 10 17 17 10 10 16 16 13 13 25 25 13 13 26 26 16 16 27 27 17 17 28 1 1 1 1 1 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 21 21 21 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 12 12 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 30 31 32 14 15 11 14 11 14 13 22 23 13 22 23 1 6 1 6 7 9 1 5 6 9 6 9 4 8 4 8 2 9 2 9 4 7 4 7 6 7 6 7 2 8 2 8 16 17 16 17 16 17 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 169.8561 -9.2534 58.8337 -62.094 178.2834 -179.5425 -0.0524 178.4953 -3.7579 0.5412 178.288 -89.8442 31.6219 147.5697 87.6792 -150.8548 -34.9069 -179.754 -0.5496 2.3231 -178.4725 -179.3643 0.0654 179.4885 0.304 179.0505 -0.3322 -0.9047 179.7125 -179.9697 -0.0816 -0.0129 179.8752 0.3242 -179.6865 -179.0664 0.9228 0.2107 -179.6841 179.6083 -0.2865 -0.389 179.0743 -178.3231 1.1402 1.322 -178.6664 178.6867 -1.3017 85.2263 -95.3083 -33.8174 145.648 -154.6743 24.7911 -179.8398 0.6843 0.6878 -178.788 179.8721 -0.217 -0.6596 179.2513 -0.25 -179.8366 179.2193 -0.3673 0.1912 179.9239 -179.7198 0.0129 -0.2232 -179.8057 179.3622 -0.2203 0.2527 179.8354 -179.4796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2290999999998 AuxInfo=1/0/N:21,20,18,19,16,17,10,13,9,11,14,15,12,7,6,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33SO1OO1NN2NNC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s5;s5;s6s7s9;s1s5s6;s10;s2s8s9;s4s7s8;s13;s13;s16;s17;s18s19;s1;s10;s10;s7;s16;s17;s18;s19;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.863294 0.000000 7.524308 2.688759 0.000000 7.421560 4.652507 2.691415 0.000000 2.749377 3.120905 4.928389 5.436915 0.000000 2.759437 4.712527 5.466497 4.781872 2.299378 0.000000 5.191654 4.169640 3.629841 2.294312 3.593141 2.496284 0.000000 6.250385 2.319501 1.396250 2.338257 3.753769 4.120483 2.422497 0.000000 3.917109 2.399885 3.618196 4.062753 1.411485 2.313224 2.458031 2.371928 0.000000 3.277245 3.147112 5.535973 6.579093 1.476647 3.734248 4.960124 4.583093 2.557185 0.000000 3.876323 3.679212 4.096441 3.546437 2.260694 1.385705 1.393876 2.747773 1.424690 3.692613 0.000000 1.737854 4.403277 5.821305 5.724718 1.383434 1.378736 3.552303 4.526405 2.236492 2.581882 2.185830 0.000000 3.872457 3.629881 6.067234 7.148937 2.465019 4.473710 5.628170 5.121989 3.343805 1.510379 4.430474 3.377502 0.000000 5.282008 1.207672 2.395177 3.700231 2.587116 3.694014 2.965421 1.456801 1.443864 3.179583 2.536770 3.655444 3.796829 0.000000 6.308607 3.672726 2.355546 1.208038 4.232251 3.767596 1.427835 1.440049 2.854722 5.377141 2.446334 4.588587 5.982808 2.607737 0.000000 5.150503 3.196041 5.568418 6.944652 3.286354 5.225447 5.816153 4.818354 3.657168 2.516759 4.848448 4.370308 1.402381 3.616234 5.867772 0.000000 3.682689 5.015792 7.370235 8.204231 3.322992 4.949039 6.495563 6.334978 4.399733 2.527700 5.235983 3.772912 1.401481 5.076516 7.043119 2.429086 0.000000 6.046877 4.383560 6.534411 7.844034 4.521966 6.247034 6.816083 5.837378 4.869332 3.802102 5.927215 5.437698 2.422574 4.802979 6.844921 1.396986 2.800096 0.000000 4.861866 5.841118 8.120825 8.975371 4.548784 6.018519 7.402790 7.137494 5.447738 3.809580 6.247426 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74100 1.22742 0.97689 1.00779 1.08625 0.79238 1.79808 1.79001 1.80976 0.21057 0.21130 0.20878 0.70128 0.60492 0.84940 0.55453 0.25585 0.86367 1.13241 0.85924 0.96813 0.84836 1.20571 1.15278 1.06283 0.37945 0.28781 0.32190 1.13253 0.85917 0.96735 0.94913 1.25225 0.96531 1.16099 0.42909 0.21913 0.40170 1.13244 0.85924 0.97402 0.82562 1.06323 1.27033 1.08190 0.22097 0.40401 0.35600 1.15920 0.83094 0.82897 0.71994 1.00267 0.98891 1.09073 0.13108 0.04778 0.30597 1.15976 0.83031 0.87999 0.77142 0.90000 1.05491 0.96315 -0.02021 0.23028 0.28103 1.15911 0.83117 0.82375 0.73449 1.00329 0.99780 1.12772 0.15004 0.17585 0.38799 1.15938 0.83081 0.84269 0.73291 0.96468 0.92898 1.11241 0.12749 0.17084 0.32387 1.17413 0.81417 0.74300 0.34257 0.82199 0.91473 0.91694 0.00602 -0.00387 0.17079 1.17426 0.81417 0.72488 0.77182 0.84206 0.92808 0.88721 0.12973 0.23474 0.13516 1.17428 0.81412 0.76376 0.31090 0.84873 0.88437 0.85120 0.00428 0.11010 0.18150 1.17431 0.81419 0.77399 0.47769 0.89103 0.84465 0.85275 0.08417 0.06049 0.23076 1.17435 0.81399 0.75703 0.34543 0.87410 0.90899 0.82335 -0.07141 -0.18346 0.05649 1.17441 0.81393 0.78807 0.16944 0.83232 0.90487 0.80409 0.05794 0.12956 0.12084 1.17440 0.81435 0.78967 0.13407 0.86167 0.83408 0.82651 0.08959 0.17102 0.13473 1.17437 0.81398 0.75421 0.56061 0.90306 0.90567 0.81974 0.20215 0.08721 0.17535 1.17437 0.81402 0.75410 0.53940 0.87728 0.92677 0.82529 0.08702 0.20831 0.17981 1.17439 0.81411 0.75611 0.51317 0.87527 0.92796 0.81816 0.03285 0.16641 0.15856 1.17438 0.81412 0.75618 0.51093 0.89203 0.90942 0.82059 0.17056 0.01984 0.16771 1.17440 0.81414 0.75657 0.52304 0.88472 0.90823 0.82556 0.11473 0.03125 0.20304 1.17418 0.81436 0.72727 0.81371 0.94384 0.82823 0.96584 0.18944 0.13489 0.25105 0.49848 0.22627 0.50555 0.24505 0.48021 0.16776 0.51058 0.19550 0.51844 0.23774 0.51883 0.24813 0.51918 0.24995 0.51905 0.24682 0.50188 0.20166 0.50592 0.21359 0.50499 0.24134 0.46634 0.15354 3.7725 -3.1827 -1.1389 5.0654 -140.0576 -108.2954 -130.0306 1.1960 -0.5194 -7.1384 -13.9297 17.8325 -3.9027 1.1960 -0.5194 -7.1384 75.4736 34.2631 10.4125 -16.0890 2.4536 -13.6884 -10.4957 20.6310 -29.9035 -5.5267 -5593.5195 -2738.4429 -568.2581 224.6468 -241.3759 -59.4166 -46.0502 -11.1486 17.3293 -1279.2519 -954.7600 -675.1045 -33.7815 2.6872 81.6768 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 0 292.2290999999998 AuxInfo=1/0/N:21,20,18,19,16,17,10,13,9,11,14,15,12,7,6,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33SO1OO1NN2NNC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s5;s5;s6s7s9;s1s5s6;s10;s2s8s9;s4s7s8;s13;s13;s16;s17;s18s19;s1;s10;s10;s7;s16;s17;s18;s19;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.948277 0.000000 7.636855 2.756432 0.000000 7.521163 4.697902 2.640668 0.000000 2.801176 3.157448 4.985479 5.472147 0.000000 2.807135 4.757309 5.508549 4.830979 2.294564 0.000000 5.218275 4.202117 3.649273 2.365775 3.563859 2.473170 0.000000 6.272738 2.376926 1.432677 2.325649 3.728827 4.075923 2.369716 0.000000 3.973648 2.443735 3.666810 4.098312 1.409809 2.314402 2.435840 2.343711 0.000000 3.280236 3.215260 5.644920 6.649386 1.492181 3.735333 4.962086 4.619311 2.589731 0.000000 3.913919 3.712022 4.134757 3.609017 2.232678 1.380883 1.389387 2.703200 1.405789 3.689033 0.000000 1.798219 4.447185 5.872191 5.761605 1.389266 1.363871 3.516348 4.488688 2.237741 2.584483 2.158629 0.000000 3.879156 3.751077 6.188289 7.305438 2.525446 4.535137 5.714328 5.271061 3.445143 1.526278 4.502537 3.426077 0.000000 5.345552 1.262334 2.432109 3.705374 2.597599 3.695197 2.942206 1.441578 1.447636 3.241318 2.522830 3.663815 3.932668 0.000000 6.321590 3.720209 2.391770 1.272066 4.200190 3.721739 1.391728 1.416383 2.829107 5.392936 2.416867 4.541444 6.087127 2.592639 0.000000 5.161657 3.341077 5.677573 7.114664 3.334202 5.281477 5.915178 5.019069 3.759904 2.550181 4.923979 4.408506 1.418753 3.775069 6.000719 0.000000 3.711718 5.160328 7.519306 8.422085 3.430132 5.073175 6.641657 6.527875 4.545993 2.558485 5.367501 3.880778 1.417360 5.245623 7.197103 2.448532 0.000000 6.065328 4.554667 6.654462 8.073409 4.594689 6.337179 6.966876 6.104549 5.005006 3.849971 6.045161 5.502102 2.453604 4.996593 7.034736 1.412450 2.823520 0.000000 4.894185 6.018530 8.282321 9.247137 4.667109 6.166869 7.594852 7.396080 5.621286 3.858019 6.413388 5.091667 2.456356 6.184352 8.080525 2.828981 1.413158 2.447052 0.000000 5.956506 5.770515 7.904297 9.090528 5.145255 6.727194 7.739695 7.213814 5.814319 4.364135 6.709000 5.792157 2.837872 6.081621 8.009179 2.451747 2.448495 1.414813 1.413927 0.000000 1.885315 7.222801 8.409987 7.695154 4.137924 2.956064 5.338294 6.983463 4.935797 4.992642 4.324674 2.791255 5.652191 6.378779 6.648499 6.834913 5.487669 7.706388 6.543929 7.581538 0.000000 4.257557 2.522549 5.130583 6.488929 2.086701 4.341010 5.111269 4.303208 2.701406 1.102075 3.995576 3.370976 2.171809 2.877266 5.285828 2.706340 3.401147 4.089446 4.580825 4.856850 5.884107 0.000000 2.853909 4.182152 6.582812 7.449179 2.095227 4.025354 5.611310 5.515171 3.380555 1.105295 4.275499 2.731481 2.182225 4.178922 6.185351 3.433759 2.696060 4.608969 4.091823 4.874353 4.631409 1.795719 0.000000 5.555657 5.223170 4.461977 2.607060 4.340871 2.752123 1.021377 3.298424 3.365496 5.796896 2.109976 4.009986 6.535683 3.963567 2.076324 6.802791 7.347496 7.798853 8.279766 8.484018 5.326045 6.032400 6.359373 0.000000 5.654144 2.397205 4.743088 6.442044 3.358270 5.320198 5.528976 4.254926 3.418889 2.741730 4.695443 4.607289 2.176707 3.044780 5.388585 1.096458 3.439203 2.184411 3.925345 3.448189 7.247969 2.505367 3.755881 6.483731 0.000000 3.029116 5.766416 8.104035 8.807605 3.532056 4.950289 6.839891 7.004524 4.828853 2.765551 5.493557 3.674411 2.181491 5.732382 7.555665 3.443410 1.096763 3.920263 2.176676 3.440560 4.806587 3.725554 2.480205 7.465608 4.345495 0.000000 7.073350 4.768501 6.620045 8.202773 5.388597 7.077329 7.388615 6.284796 5.572890 4.723708 6.623505 6.363337 3.444373 5.317057 7.274565 2.174805 3.919126 1.095632 3.440552 2.180117 8.665175 4.794764 5.562171 8.235676 2.512956 5.015856 0.000000 5.216515 7.087129 9.327663 10.167282 5.496774 6.802996 8.414868 8.393859 6.532586 4.734586 7.210953 5.722635 3.447359 7.200721 8.998714 3.924636 2.177570 3.441129 1.095672 2.179974 6.754961 5.527487 4.789230 9.029484 5.020966 2.503736 4.347652 0.000000 6.905650 6.710575 8.725038 9.912423 6.208650 7.688137 8.645424 8.106643 6.825772 5.459977 7.673352 6.803560 3.933716 7.043240 8.883977 3.444445 3.441892 2.181559 2.180252 1.095845 8.465314 5.931684 5.950291 9.359445 4.354283 4.345595 2.512995 2.512298 0.000000 2.472332 7.286646 8.230174 7.299248 4.314727 2.748473 4.971456 6.799785 4.910175 5.335605 4.107047 2.937715 5.834772 6.344296 6.324129 6.877880 5.690262 7.657067 6.613633 7.541705 1.097808 6.246047 5.179196 4.839975 7.282320 5.152931 8.554055 6.832968 8.367698 0.000000 2.479284 7.191307 8.211766 7.389666 4.263829 2.917381 5.096958 6.803966 4.903822 5.221196 4.199392 2.975915 6.124839 6.300293 6.396956 7.284529 6.158143 8.290044 7.322561 8.309426 1.098382 5.968291 4.844683 5.030634 7.559371 5.506808 9.219999 7.625274 9.249057 1.803257 0.000000 2.418642 8.163916 9.476845 8.793383 5.028365 4.045059 6.436594 8.054111 5.947855 5.686745 5.410634 3.743796 6.245283 7.386810 7.747010 7.501856 5.860979 8.284467 6.837005 7.994176 1.100462 6.620885 5.178032 6.401793 8.016818 5.038721 9.288361 6.882044 8.823081 1.814809 1.814640 0.000000 8.153919 3.729373 1.013761 1.973890 5.639303 5.791932 3.618658 1.911521 4.253981 6.457813 4.417795 6.359841 7.021025 3.217123 2.232886 6.546786 8.307535 7.481497 9.062996 8.696193 8.732396 6.018619 7.370486 4.250089 5.658241 8.858351 7.431241 10.083969 9.492226 8.471380 8.483598 9.821546 0.000000 0.3622734 0.2198307 0.1498493 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= 233 233 233 233 233 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 10373 LenP2D= 33051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.05D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 233 233 233 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1343.58080483012 -1343.16708950759 0.413715322534 -1343.90497722675 -0.737887719165 -1343.98407376836 -0.079096541609 -1344.01084922242 -0.026775454057 -1344.01886180131 -0.008012578886 -1344.01971790771 -0.000856106409 -1344.01978630204 -0.000068394327 -1344.01980252781 -0.000016225766 -1344.01993150837 -0.000128980562 -1344.01993026740 0.000001240973 -1344.01993273506 -0.000002467661 -1344.01993389795 -0.000001162889 -1344.01993410804 -0.000000210094 -1344.01993411289 -0.000000004849 -1344.01993411307 -0.000000000175 -1344.01993411314 -0.000000000080 -1344.01993411310 0.000000000042 -1344.01993411 18 1.339451868104e+03 -6.725249127124e+03 2.256371859021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48421350e+00 -1.25217446e+00 -4.48064538e-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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.037694398 0.006118135 0.012433239 0.034683652 0.058239644 0.045693356 -0.009241137 0.037683058 -0.010742540 -0.063907305 0.018360919 -0.020227204 -0.009992639 -0.001142749 0.000803338 0.001739852 0.003019442 0.000908678 0.015454797 0.005127271 0.010366143 0.003699195 -0.031161175 -0.002838626 -0.009778340 -0.007663577 -0.007691523 0.000920424 0.003374288 0.018710542 0.010955980 0.007256519 0.009392230 -0.029706809 0.009376159 -0.007535175 -0.002817494 -0.002837996 0.008705116 -0.027261187 -0.054580144 -0.043345092 0.054884087 -0.026897163 0.006157337 -0.008244176 0.007405306 0.002502203 0.002806927 -0.005520182 0.000651171 -0.001804457 0.009207656 -0.003406209 0.008424882 -0.005575734 -0.004335146 0.006799232 0.005217600 -0.006786281 -0.020394451 -0.024414096 -0.012442274 0.001985535 -0.009080528 -0.010257639 -0.004542596 0.000956190 -0.006992374 -0.001321601 0.004729024 0.001208466 0.000321742 -0.000626474 0.001465954 0.000535364 -0.004359938 0.002208245 -0.000534652 0.004193449 -0.001054227 0.003918676 -0.001988438 -0.001580883 0.003216631 0.002215254 -0.002785797 0.001655987 0.002544072 0.000472010 -0.000503474 0.000853293 0.002633222 0.003827713 0.001420646 0.001437355 -0.003474757 -0.011449729 0.016272385 0.063907305 0.017423470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1344.04382185013 -1344.04399761200 -0.000175761863 -1344.04399745072 0.000000161278 -1344.04406393239 -0.000066481667 -1344.04406304427 0.000000888115 -1344.04406458196 -0.000001537684 -1344.04406625713 -0.000001675176 -1344.04406650682 -0.000000249689 -1344.04406650914 -0.000000002321 -1344.04406650984 -0.000000000694 -1344.04406650988 -0.000000000042 -1344.04406650989 -0.000000000013 -1344.04406651 12 1.338742396876e+03 -6.688959203732e+03 2.238399129505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.127851 -18.824223 -18.772251 -18.758189 -14.114031 -14.091181 -14.083894 -14.025668 -10.065570 -10.036511 -10.013953 -10.003922 -9.969329 -9.962976 -9.943037 -9.925531 -9.914123 -9.913289 -9.912958 -9.910940 -9.907387 -7.729023 -5.752557 -5.746938 -5.738094 -1.046093 -0.984311 -0.978067 -0.956087 -0.914613 -0.852390 -0.819290 -0.784061 -0.769216 -0.723629 -0.708248 -0.680158 -0.654896 -0.647282 -0.626654 -0.621407 -0.572563 -0.554474 -0.552080 -0.539436 -0.511766 -0.506849 -0.474444 -0.471352 -0.459798 -0.440785 -0.430094 -0.422941 -0.418840 -0.410033 -0.399260 -0.395469 -0.386539 -0.385118 -0.381374 -0.377500 -0.372742 -0.362945 -0.351412 -0.333667 -0.329334 -0.325306 -0.314279 -0.304334 -0.300694 -0.271476 -0.267884 -0.265161 -0.245590 -0.232348 -0.231838 -0.227963 -0.218057 -0.203176 -0.080489 -0.051535 -0.046310 -0.043760 -0.029743 -0.020576 -0.017593 0.004864 0.045784 0.065021 0.071625 0.080809 0.087704 0.096469 0.100772 0.105176 0.110252 0.120487 0.126641 0.131306 0.136900 0.141931 0.150130 0.152267 0.156022 0.165958 0.177988 0.186158 0.189502 0.200018 0.206565 0.212660 0.219519 0.229080 0.232368 0.239944 0.249527 0.259470 0.263171 0.270832 0.274537 0.283813 0.290097 0.292975 0.294555 0.300623 0.303336 0.314672 0.318304 0.323553 0.330560 0.338835 0.346714 0.361629 0.368174 0.370478 0.374946 0.384853 0.386418 0.395989 0.403137 0.411852 0.417565 0.425191 0.432336 0.444044 0.452573 0.464191 0.474626 0.477087 0.482642 0.494191 0.505877 0.514733 0.525534 0.533575 0.546264 0.566339 0.570263 0.590131 0.594511 0.601997 0.618435 0.631148 0.632286 0.634679 0.658715 0.665406 0.674009 0.687215 0.699977 0.708787 0.718460 0.730895 0.737586 0.755608 0.762672 0.777749 0.811994 0.817352 0.831273 0.835414 0.849724 0.861297 0.896812 0.904338 0.915978 0.921245 0.928610 0.954228 0.967114 0.980514 0.994843 0.996435 1.011658 1.029075 1.047740 1.057560 1.068302 1.073239 1.086635 1.105359 1.117869 1.131121 1.157077 1.168479 1.206775 1.289124 1.302135 1.315798 1.377182 1.394311 1.453657 1.497133 1.542726 1.622380 1.701279 1.745431 5.108176 5.118557 5.221912 7.426759 22.295730 22.324653 22.373393 22.453465 22.522283 22.525110 22.547197 22.557101 22.599630 22.645025 22.658792 22.676949 22.775354 31.410361 31.446687 31.480767 31.554271 41.466206 41.510755 41.563092 191.687923 121.096077 29.117825 29.118103 29.117110 22.045303 22.044831 22.043970 22.046471 15.957946 15.956521 15.955343 15.953430 15.952221 15.957042 15.956258 15.955620 15.954869 15.955821 15.956241 15.955839 15.954433 18.392578 17.452146 17.460670 17.473293 2.258241 1.940736 2.452264 2.617089 2.174476 2.063575 2.281793 1.536004 1.934875 1.819993 1.775560 1.606730 1.708895 1.791675 1.718996 1.871662 1.762474 1.686461 1.463690 1.642396 1.925227 1.557086 1.509514 1.436140 1.262445 1.555795 1.432932 1.402338 1.403408 1.256555 1.155058 2.400932 1.727546 1.645413 1.416345 1.595810 1.444207 1.351449 2.413238 1.595339 1.234519 1.632170 1.638083 1.512567 1.807095 1.780183 2.251196 2.063773 1.889495 1.337985 1.251783 2.249884 2.360459 1.937685 2.114735 1.638907 1.653992 1.895659 1.937783 2.098417 2.940395 2.682334 1.531392 2.341249 1.974641 2.154746 1.382284 1.310480 1.850164 1.757621 2.088587 1.562968 1.367969 1.804349 1.237732 1.150489 1.120035 1.593276 1.450799 1.829881 1.410010 1.923713 2.005920 1.782037 1.298538 1.110709 1.292566 1.210947 1.368576 1.356796 1.589606 1.345676 1.568442 1.799760 1.441682 2.076149 2.586358 1.558119 1.644965 1.780801 1.661241 1.523883 1.549406 2.052139 1.719692 1.689153 1.726818 1.763222 1.740633 1.696893 1.884785 2.096508 1.926476 1.890659 1.988060 2.326455 2.241656 2.037403 2.380613 2.746127 2.142192 2.104371 2.238422 2.371031 2.118803 2.200969 2.233252 2.932650 2.401083 2.302916 2.888858 2.527776 2.602694 2.240041 2.178181 2.223272 3.081037 2.236418 2.358334 2.331173 2.152365 2.356117 2.055909 2.383282 2.239156 2.501697 2.691085 2.669875 2.652635 2.817427 2.522745 2.597799 2.694571 2.655751 2.613524 2.720377 2.823539 2.839618 2.860527 2.923673 2.985223 2.910364 2.785444 2.799624 2.759166 2.806313 2.843728 2.875715 2.914267 2.820048 2.646217 2.705569 2.789160 2.946553 2.808946 2.738154 2.650823 2.735845 2.991218 2.705409 2.643822 2.758484 3.767028 3.128034 3.049200 3.700532 3.864397 3.249942 4.151347 5.111882 4.866509 5.216351 13.847095 13.874758 13.870161 29.793771 57.407875 57.402090 57.405043 57.399787 57.398676 57.403103 57.405935 57.402436 57.400290 57.388162 57.392119 57.396392 57.381919 80.072725 80.073608 80.070686 80.069130 105.847733 105.845851 105.841697 495.280103 1.338742396876D+03 PT11801.600S 2018-02-21T19:30:13.000+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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.310138 -0.218606 -0.336650 -0.187751 -0.106183 -0.050650 -0.391207 -0.194057 0.099523 -0.642097 0.056758 -0.204017 0.501136 0.204528 0.169910 -0.396345 -0.386373 -0.236996 -0.235762 -0.235684 -0.842809 0.275243 0.249395 0.352024 0.293918 0.243822 0.233041 0.230866 0.234130 0.296458 0.280495 0.253678 0.380122 0.00000 -14.09118 -14.08389 -14.02567 -10.06557 -10.03651 -10.01395 -10.00392 -9.96933 -9.96298 -9.94304 -9.92553 -9.91412 -9.91329 -9.91296 -9.91094 -9.90739 -7.72902 -5.75256 -5.74694 -5.73809 -1.04609 -0.98431 -0.97807 -0.95609 -0.91461 -0.85239 -0.81929 -0.78406 -0.76922 -0.72363 -0.70825 -0.68016 -0.65490 -0.64728 -0.62665 -0.62141 -0.57256 -0.55447 -0.55208 -0.53944 -0.51177 -0.50685 -0.47444 -0.47135 -0.45980 -0.44078 -0.43009 -0.42294 -0.41884 -0.41003 -0.39926 -0.39547 -0.38654 -0.38512 -0.38137 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0.04290 0.36787 0.37320 0.17592 0.14138 -0.22017 -0.26931 -1.04599 0.91132 0.18321 -0.60398 0.78914 -1.46466 0.08454 -0.91844 0.13993 0.38961 0.43484 0.31710 -0.46688 0.49201 -0.31408 -0.07186 0.22293 -0.16130 0.13475 0.15738 -0.01667 -0.28326 0.13043 0.02312 -0.11009 -0.02146 0.06290 0.11285 0.08379 -0.05086 -0.01893 0.00014 0.00420 -0.00166 -0.06067 -0.01851 -0.01326 0.03415 -0.03515 -0.00115 -0.00856 -0.00851 0.02018 0.00847 0.00471 -0.01736 -0.00606 0.00058 -0.01502 -0.02521 -0.00204 -0.00842 -0.06725 0.01093 0.00185 -0.01246 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74105 1.22733 0.97799 1.00722 1.08991 0.82850 1.79654 1.78941 1.80927 0.21108 0.21185 0.20922 0.67665 0.58990 0.83791 0.56005 0.31272 0.87685 1.13253 0.85914 0.97387 0.87193 1.20380 1.12769 1.04099 0.39373 0.30429 0.34093 1.13257 0.85910 0.97133 0.94665 1.07128 0.96633 1.32492 0.26809 0.31481 0.48842 1.13253 0.85920 0.97129 0.86909 1.02397 1.23439 1.11885 0.25436 0.43496 0.40538 1.15923 0.83093 0.82928 0.72735 0.99613 0.98205 1.09480 0.12365 0.05310 0.32168 1.15974 0.83032 0.88008 0.76803 0.90862 1.05613 0.96324 -0.03105 0.22018 0.28129 1.15906 0.83120 0.82476 0.71773 1.00969 1.00417 1.13463 0.12972 0.15631 0.37982 1.15935 0.83086 0.84278 0.71862 0.99301 0.88976 1.12876 0.15666 0.11494 0.33300 1.17413 0.81415 0.74544 0.34178 0.82611 0.91725 0.91274 -0.00639 -0.00971 0.17652 1.17428 0.81414 0.72872 0.76000 0.83068 0.93910 0.88452 0.12094 0.23133 0.13736 1.17423 0.81413 0.76248 0.29460 0.84662 0.89431 0.86610 0.00683 0.10443 0.18394 1.17436 0.81418 0.76952 0.49774 0.88252 0.83184 0.84576 0.08027 0.06043 0.22512 1.17439 0.81403 0.75576 0.37081 0.86985 0.89910 0.81661 -0.08591 -0.18641 0.07435 1.17444 0.81401 0.78439 0.20037 0.81288 0.89854 0.80698 0.06292 0.10670 0.12462 1.17436 0.81442 0.78628 0.11751 0.85897 0.84059 0.82701 0.07617 0.14604 0.15034 1.17440 0.81401 0.75425 0.57659 0.90312 0.89704 0.81039 0.19577 0.08944 0.16967 1.17440 0.81404 0.75390 0.55515 0.87710 0.91467 0.81766 0.08305 0.20126 0.19097 1.17442 0.81414 0.75612 0.52587 0.87203 0.91974 0.81127 0.02680 0.16267 0.16683 1.17442 0.81415 0.75591 0.52252 0.89261 0.89877 0.81303 0.16357 0.03083 0.16568 1.17443 0.81417 0.75668 0.53480 0.88442 0.89674 0.81790 0.11154 0.03553 0.20576 1.17429 0.81431 0.73036 0.81547 0.92501 0.80931 0.95274 0.18088 0.15793 0.23971 0.50651 0.21557 0.51044 0.24567 0.48039 0.15954 0.50956 0.20049 0.51532 0.25096 0.51540 0.25319 0.51587 0.25675 0.51568 0.25342 0.50422 0.20183 0.50543 0.21206 0.50534 0.24953 0.46118 0.15339 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.246538 -0.248897 -0.343500 -0.304021 -0.118188 -0.036562 -0.347097 -0.167732 0.107993 -0.621053 0.052336 -0.181743 0.497424 0.214149 0.208324 -0.384685 -0.382205 -0.229890 -0.231481 -0.231967 -0.800019 0.277919 0.243890 0.360074 0.289957 0.233726 0.231410 0.227380 0.230902 0.293950 0.282511 0.245124 0.385436 0.00000 1.10647184e+00 -2.01238673e+00 -3.65058787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8124 -5.1150 -0.9279 5.9104 -130.0222 -119.0830 -130.2321 4.6462 -2.2007 -5.5245 -3.5764 7.3627 -3.7863 4.6462 -2.2007 -5.5245 22.8759 -13.6373 5.4369 4.0073 9.8149 -9.9056 -13.3281 18.2646 -30.5577 -11.8422 -5577.8789 -2917.7477 -546.8441 107.0360 -256.1858 63.9630 -27.2711 8.7284 20.7256 -1350.9183 -1005.9418 -666.6960 -27.5533 -7.9419 77.5279 0 -1344.0440665 7.056E-9 2.623E-5 -2.6589908,5.4740164,-2.8150256,3.4543632,-1.6361455,-4.1073448 C01 [X(C13H12N4O3S1)] 1.1064718 -2.0123867 -0.3650588 @ -0.000034189 -0.000056289 -0.000012038 0.000004573 0.000004497 0.000003024 -0.000007240 0.000018580 0.000002498 -0.000116769 0.000017463 -0.000025097 -0.000019938 -0.000001206 0.000042558 -0.000019641 -0.000019836 -0.000016128 0.000016231 -0.000047280 0.000032552 -0.000056156 -0.000012460 0.000016386 -0.000000245 0.000053362 -0.000032014 -0.000008340 -0.000026826 -0.000029200 -0.000023822 -0.000001239 0.000021629 0.000057928 0.000028877 0.000014375 -0.000008490 0.000038014 -0.000004070 0.000033956 -0.000010649 -0.000020420 0.000108660 0.000025395 -0.000012177 0.000012136 0.000000507 0.000008980 -0.000005843 -0.000008295 -0.000001796 0.000012068 -0.000015907 -0.000003367 0.000000464 0.000005297 -0.000001844 -0.000004264 -0.000000125 -0.000000398 0.000060552 0.000054251 0.000016862 -0.000010128 -0.000002283 0.000008275 0.000005373 0.000002240 0.000008430 -0.000006196 0.000001162 -0.000011842 0.000001413 -0.000004123 -0.000014913 -0.000000436 0.000001567 0.000000443 0.000000885 -0.000002715 -0.000001374 -0.000002164 -0.000002870 0.000002849 -0.000000320 -0.000004536 -0.000000113 -0.000010231 -0.000009668 0.000003619 -0.000010910 -0.000002443 0.000007467 -0.000009413 0.000001775 0.000010699 0.000040498 -0.000024236 -0.000013859 292.2290999999998 AuxInfo=1/0/N:21,20,18,19,16,17,10,13,9,11,14,15,12,7,6,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33SO1OO1NN2NNC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s5;s5;s6s7s9;s1s5s6;s10;s2s8s9;s4s7s8;s13;s13;s16;s17;s18s19;s1;s10;s10;s7;s16;s17;s18;s19;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000258841 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2290999999998 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,10,13,9,11,14,15,12,7,6,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33SO1OO1NN2NNC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s5;s5;s6s7s9;s1s5s6;s10;s2s8s9;s4s7s8;s13;s13;s16;s17;s18s19;s1;s10;s10;s7;s16;s17;s18;s19;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3267.inp" -scrdir="/scratch/" chk=000258841-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258841 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000208 0.000063 0.058206 0.020690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.883998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.7735615322 242 564 242 79 79 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 33 33 33 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 0 292.2290999999998 AuxInfo=1/0/N:21,20,18,19,16,17,10,13,9,11,14,15,12,7,6,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33SO1OO1NN2NNC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s5;s5;s6s7s9;s1s5s6;s10;s2s8s9;s4s7s8;s13;s13;s16;s17;s18s19;s1;s10;s10;s7;s16;s17;s18;s19;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.948277 0.000000 7.636856 2.756432 0.000000 7.521163 4.697902 2.640668 0.000000 2.801176 3.157448 4.985479 5.472146 0.000000 2.807134 4.757309 5.508550 4.830979 2.294564 0.000000 5.218275 4.202116 3.649273 2.365775 3.563859 2.473171 0.000000 6.272738 2.376926 1.432678 2.325648 3.728827 4.075923 2.369715 0.000000 3.973648 2.443734 3.666811 4.098312 1.409809 2.314402 2.435840 2.343712 0.000000 3.280237 3.215260 5.644921 6.649386 1.492182 3.735333 4.962086 4.619311 2.589731 0.000000 3.913919 3.712022 4.134758 3.609016 2.232678 1.380884 1.389387 2.703200 1.405789 3.689033 0.000000 1.798219 4.447185 5.872192 5.761605 1.389266 1.363871 3.516348 4.488689 2.237741 2.584483 2.158630 0.000000 3.879156 3.751077 6.188290 7.305439 2.525447 4.535138 5.714328 5.271062 3.445143 1.526278 4.502538 3.426078 0.000000 5.345553 1.262333 2.432109 3.705374 2.597599 3.695198 2.942206 1.441578 1.447636 3.241318 2.522830 3.663816 3.932669 0.000000 6.321590 3.720209 2.391771 1.272066 4.200189 3.721739 1.391727 1.416383 2.829107 5.392935 2.416867 4.541444 6.087127 2.592639 0.000000 5.161658 3.341076 5.677572 7.114663 3.334202 5.281477 5.915177 5.019069 3.759904 2.550181 4.923979 4.408506 1.418754 3.775068 6.000719 0.000000 3.711718 5.160329 7.519307 8.422086 3.430133 5.073175 6.641657 6.527876 4.545993 2.558486 5.367502 3.880779 1.417360 5.245624 7.197103 2.448532 0.000000 6.065329 4.554666 6.654462 8.073409 4.594689 6.337180 6.966875 6.104550 5.005006 3.849972 6.045161 5.502103 2.453605 4.996594 7.034736 1.412451 2.823520 0.000000 4.894185 6.018529 8.282321 9.247137 4.667109 6.166869 7.594852 7.396080 5.621285 3.858019 6.413388 5.091668 2.456355 6.184352 8.080525 2.828981 1.413157 2.447052 0.000000 5.956507 5.770514 7.904296 9.090528 5.145255 6.727194 7.739695 7.213814 5.814319 4.364136 6.709000 5.792158 2.837872 6.081621 8.009178 2.451747 2.448495 1.414812 1.413928 0.000000 1.885315 7.222801 8.409987 7.695154 4.137924 2.956064 5.338295 6.983463 4.935797 4.992642 4.324674 2.791254 5.652192 6.378780 6.648499 6.834913 5.487669 7.706388 6.543929 7.581538 0.000000 4.257558 2.522549 5.130583 6.488928 2.086701 4.341010 5.111269 4.303208 2.701406 1.102075 3.995576 3.370976 2.171810 2.877266 5.285828 2.706341 3.401148 4.089447 4.580825 4.856851 5.884106 0.000000 2.853909 4.182152 6.582812 7.449179 2.095228 4.025354 5.611310 5.515171 3.380555 1.105295 4.275499 2.731481 2.182225 4.178922 6.185351 3.433760 2.696060 4.608970 4.091823 4.874353 4.631409 1.795719 0.000000 5.555657 5.223169 4.461977 2.607060 4.340871 2.752123 1.021378 3.298423 3.365496 5.796896 2.109976 4.009987 6.535684 3.963568 2.076324 6.802791 7.347497 7.798853 8.279766 8.484018 5.326045 6.032400 6.359373 0.000000 5.654144 2.397205 4.743088 6.442044 3.358270 5.320198 5.528976 4.254926 3.418888 2.741730 4.695443 4.607290 2.176707 3.044780 5.388584 1.096457 3.439203 2.184412 3.925345 3.448189 7.247969 2.505367 3.755881 6.483730 0.000000 3.029116 5.766416 8.104036 8.807605 3.532057 4.950289 6.839891 7.004525 4.828853 2.765551 5.493557 3.674411 2.181491 5.732383 7.555665 3.443411 1.096762 3.920263 2.176676 3.440560 4.806587 3.725555 2.480205 7.465609 4.345496 0.000000 7.073350 4.768501 6.620044 8.202773 5.388597 7.077330 7.388614 6.284796 5.572890 4.723709 6.623505 6.363337 3.444374 5.317058 7.274564 2.174806 3.919127 1.095633 3.440552 2.180117 8.665175 4.794765 5.562172 8.235676 2.512956 5.015857 0.000000 5.216515 7.087129 9.327663 10.167282 5.496774 6.802996 8.414868 8.393860 6.532586 4.734587 7.210953 5.722635 3.447359 7.200721 8.998713 3.924637 2.177570 3.441129 1.095673 2.179975 6.754961 5.527487 4.789230 9.029484 5.020966 2.503735 4.347653 0.000000 6.905650 6.710575 8.725038 9.912423 6.208650 7.688137 8.645424 8.106643 6.825772 5.459978 7.673352 6.803560 3.933716 7.043240 8.883976 3.444445 3.441892 2.181559 2.180252 1.095845 8.465315 5.931684 5.950291 9.359445 4.354284 4.345595 2.512995 2.512298 0.000000 2.472332 7.286646 8.230175 7.299248 4.314727 2.748473 4.971456 6.799785 4.910176 5.335605 4.107047 2.937715 5.834772 6.344297 6.324128 6.877880 5.690263 7.657067 6.613633 7.541705 1.097809 6.246047 5.179197 4.839975 7.282320 5.152931 8.554056 6.832968 8.367698 0.000000 2.479283 7.191307 8.211767 7.389666 4.263829 2.917381 5.096959 6.803966 4.903822 5.221196 4.199392 2.975914 6.124839 6.300294 6.396955 7.284529 6.158142 8.290044 7.322561 8.309426 1.098382 5.968291 4.844683 5.030634 7.559371 5.506808 9.219999 7.625274 9.249057 1.803257 0.000000 2.418641 8.163915 9.476845 8.793382 5.028365 4.045058 6.436594 8.054110 5.947854 5.686745 5.410633 3.743795 6.245282 7.386810 7.747009 7.501856 5.860979 8.284467 6.837005 7.994176 1.100461 6.620885 5.178031 6.401793 8.016818 5.038721 9.288361 6.882043 8.823081 1.814809 1.814640 0.000000 8.153919 3.729373 1.013762 1.973890 5.639303 5.791932 3.618657 1.911521 4.253982 6.457813 4.417795 6.359842 7.021026 3.217123 2.232886 6.546785 8.307536 7.481497 9.062996 8.696193 8.732396 6.018619 7.370487 4.250088 5.658241 8.858352 7.431241 10.083969 9.492226 8.471381 8.483598 9.821545 0.000000 C13H12N4O3S 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 0 292.2290999999998 AuxInfo=1/0/N:21,20,18,19,16,17,10,13,9,11,14,15,12,7,6,5,8,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33SO1OO1NN2NNC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3;s5;s5;s6s7s9;s1s5s6;s10;s2s8s9;s4s7s8;s13;s13;s16;s17;s18s19;s1;s10;s10;s7;s16;s17;s18;s19;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3622734 0.2198307 0.1498493 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= 11935 NPrTT= 61202 LenC2= 10373 LenP2D= 33051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.05D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 233 233 233 233 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1343.59720475209 -1342.92048724254 0.676717509543 -1343.63751066769 -0.717023425143 -1344.01662518641 -0.379114518720 -1344.02541859293 -0.008793406521 -1344.04113638948 -0.015717796554 -1344.04366632020 -0.002529930719 -1344.04397582537 -0.000309505173 -1344.04403303684 -0.000057211469 -1344.04403580033 -0.000002763485 -1344.04407405936 -0.000038259032 -1344.04407629408 -0.000002234724 -1344.04407503103 0.000001263053 -1344.04407677925 -0.000001748216 -1344.04407682160 -0.000000042351 -1344.04407682496 -0.000000003360 -1344.04407682537 -0.000000000416 -1344.04407682545 -0.000000000078 -1344.04407682547 -0.000000000022 -1344.04407683 19 1.338742223278e+03 -6.688958794236e+03 2.238398932601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 5.09D+02 1.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.20D+02 3.04D+00. 99 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.23D+00 1.56D-01. 99 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.33D-03 3.45D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.27D-07 5.21D-05. 23 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.04D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.57D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.36D-15 Solved reduced A of dimension 508 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.574 -26.739 230.074 -3.872 -5.651 115.539 458.568 -66.046 466.913 -23.086 -43.306 228.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3802.700S 2018-02-21T19:46:14.000+01:00 -88.12784 -18.82423 -18.77225 -18.75819 -14.11403 -14.09119 -14.08389 -14.02567 -10.06557 -10.03651 -10.01395 -10.00391 -9.96932 -9.96298 -9.94302 -9.92554 -9.91414 -9.91330 -9.91297 -9.91096 -9.90740 -7.72901 -5.75255 -5.74693 -5.73808 -1.04609 -0.98431 -0.97807 -0.95609 -0.91461 -0.85239 -0.81929 -0.78408 -0.76921 -0.72363 -0.70825 -0.68016 -0.65490 -0.64728 -0.62665 -0.62141 -0.57256 -0.55447 -0.55209 -0.53944 -0.51177 -0.50685 -0.47446 -0.47136 -0.45981 -0.44079 -0.43010 -0.42294 -0.41884 -0.41003 -0.39926 -0.39547 -0.38654 -0.38512 -0.38137 -0.37750 -0.37274 -0.36295 -0.35141 -0.33367 -0.32934 -0.32530 -0.31428 -0.30434 -0.30070 -0.27147 -0.26788 -0.26516 -0.24559 -0.23235 -0.23184 -0.22796 -0.21806 -0.20317 -0.08049 -0.05154 -0.04632 -0.04376 -0.02972 -0.02057 -0.01760 0.00486 0.04579 0.06502 0.07162 0.08080 0.08769 0.09646 0.10076 0.10516 0.11024 0.12046 0.12663 0.13130 0.13689 0.14192 0.15013 0.15226 0.15602 0.16596 0.17797 0.18613 0.18949 0.20001 0.20654 0.21264 0.21949 0.22906 0.23236 0.23995 0.24950 0.25946 0.26311 0.27081 0.27452 0.28380 0.29009 0.29297 0.29451 0.30056 0.30329 0.31465 0.31833 0.32355 0.33058 0.33881 0.34669 0.36162 0.36814 0.37045 0.37493 0.38482 0.38641 0.39599 0.40302 0.41182 0.41753 0.42520 0.43234 0.44403 0.45257 0.46420 0.47464 0.47710 0.48264 0.49422 0.50589 0.51473 0.52554 0.53358 0.54626 0.56635 0.57027 0.59013 0.59453 0.60200 0.61844 0.63113 0.63227 0.63469 0.65872 0.66539 0.67403 0.68724 0.69998 0.70881 0.71847 0.73091 0.73758 0.75560 0.76270 0.77775 0.81197 0.81735 0.83129 0.83544 0.84973 0.86130 0.89683 0.90433 0.91596 0.92124 0.92860 0.95422 0.96708 0.98049 0.99486 0.99643 1.01165 1.02907 1.04775 1.05755 1.06831 1.07323 1.08663 1.10532 1.11784 1.13109 1.15711 1.16848 1.20677 1.28911 1.30213 1.31579 1.37718 1.39430 1.45366 1.49712 1.54271 1.62238 1.70127 1.74541 5.10817 5.11855 5.22193 7.42677 22.29572 22.32465 22.37340 22.45347 22.52228 22.52511 22.54718 22.55710 22.59962 22.64502 22.65879 22.67694 22.77534 31.41036 31.44669 31.48076 31.55427 41.46620 41.51076 41.56309 191.68794 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 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.246618 -0.248843 -0.343512 -0.304027 -0.118113 -0.036486 -0.347061 -0.167710 0.108007 -0.621039 0.052262 -0.181960 0.497473 0.214115 0.208307 -0.384786 -0.382264 -0.229865 -0.231496 -0.232004 -0.800038 0.278000 0.243821 0.360080 0.290048 0.233742 0.231414 0.227389 0.230937 0.293945 0.282504 0.245113 0.385429 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 S O O O N N N N C C C C C C C C C C C C C 0.246618 -0.248843 0.041917 -0.304027 -0.118113 -0.036486 0.013019 -0.167710 0.108007 -0.099218 0.052262 -0.181960 0.497473 0.214115 0.208307 -0.094738 -0.148522 0.001549 -0.004107 -0.001067 0.021524 0.00000 -1.37881177e+00 1.83313089e+00 -3.81010261e-01 2.50574371e+02 -2.67392414e+01 2.30073540e+02 -3.87216520e+00 -5.65120068e+00 1.15538836e+02 -5.5688 -3.6062 -0.0014 -0.0012 0.0020 5.4981 23.2367 31.9398 43.0994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5994 31.8767 43.0889 59.2201 70.8791 99.8936 116.0457 127.6567 128.6664 167.7896 192.2298 208.0800 226.3316 267.0369 282.0869 312.5833 339.1900 351.3977 358.8076 367.3317 404.4996 420.9649 448.3385 475.5593 493.7346 531.1474 574.9119 597.4729 617.6683 619.7733 631.3328 653.8853 663.3527 681.4943 688.0853 700.3908 711.1452 726.2033 769.6463 800.7534 818.3572 862.0465 904.5501 939.1037 977.3963 984.6008 987.8408 990.0677 1003.9102 1007.8407 1028.1981 1070.2386 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