Gaussian 09 GINC-KIMIK2072 CBGUSER 000129903 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.1804999999999 0 1 AuxInfo=1/0/N:20,17,18,15,19,13,14,16,12,11,10,9,8,3,4,6,7,5,2,1/E:(16,17)/CRV:1.2,3.3,5.3,9.1,11.2,12.2,16.1,17.1/rA:31SOOOOO1O1NN2N2NN1CCCCCC3C3C2HHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;;s1;;s3;s4s13;s2s13;s2s8s14;s5s15;s8s10;s9s10;s12s19;s13;s14;s15;s16;s17;s17;s3;s4;s18;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23889.inp" -scrdir="/scratch/" chk=000129903.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129903 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 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 19 5 6 7 11 15 16 13 27 14 28 17 9 16 18 19 18 19 30 31 20 14 15 21 16 22 17 23 24 25 26 29 20 1.6374 1.4515 1.4517 1.7147 1.4465 1.4405 1.4275 0.9724 1.4129 0.9723 1.4168 1.3414 1.4611 1.36 1.3347 1.3129 1.3656 1.0281 1.0281 1.1763 1.516 1.5255 1.0938 1.5211 1.0961 1.5223 1.0959 1.0972 1.0953 1.0951 1.081 1.4168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 15 13 14 1 9 9 16 8 18 1 1 30 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 2 2 2 8 8 14 5 5 5 15 15 25 8 8 10 9 9 10 1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 11 7 11 11 16 27 28 17 16 18 18 19 19 30 31 31 14 15 21 15 21 21 13 16 22 16 22 22 13 17 23 17 23 23 8 14 24 14 24 24 15 25 26 25 26 26 10 29 29 10 20 20 108.4971 107.3815 104.0574 120.0057 108.1364 107.6415 108.8008 107.3373 108.0241 119.8944 120.9187 111.2374 127.8438 100.9229 102.3826 116.5865 116.594 112.4125 109.4743 108.8066 107.8424 102.3089 113.4101 114.8153 113.0576 111.8946 108.6659 101.471 110.3733 111.2796 106.4265 108.3805 106.5965 112.9457 112.3334 109.8274 109.7113 106.1633 107.8725 114.0489 106.5461 112.3601 108.672 108.3279 109.3788 110.9614 110.4211 109.0388 109.6552 123.9806 126.3638 115.8018 121.5653 122.6328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 12 12 20 20 19 19 28 28 -1 -2 179.9928 estimate D2E/DX2|estimate D2E/DX2 180.0179 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 6 7 11 5 5 6 6 7 7 16 16 16 15 15 15 27 27 27 28 28 28 1 1 1 16 18 9 9 9 18 18 18 9 9 16 16 8 8 19 19 18 18 3 3 3 15 15 15 21 21 21 3 3 3 14 14 14 21 21 21 4 4 4 13 13 13 22 22 22 2 2 2 13 13 13 23 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 11 11 11 11 11 11 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 9 9 16 16 16 16 16 16 18 18 18 18 19 19 18 18 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 30 31 30 31 30 31 13 17 23 8 14 24 14 15 21 13 16 22 15 25 26 19 19 2 14 24 2 14 24 10 29 10 29 10 20 8 29 9 20 4 16 22 4 16 22 4 16 22 2 17 23 2 17 23 2 17 23 2 8 24 2 8 24 2 8 24 5 25 26 5 25 26 5 25 26 -65.0259 66.0668 -179.9955 -68.0739 68.5909 176.7016 -46.6336 45.6783 -177.6569 -7.4773 114.2758 -127.5604 -140.6057 -16.9269 103.712 -177.0734 -66.0165 59.1101 53.5367 -60.2923 176.4359 179.9968 -59.3568 59.3805 -179.9885 -0.004 -147.1219 93.9513 -30.601 32.8964 -86.0304 149.4173 0.0254 -179.7583 -179.9914 0.2249 -0.0186 179.9994 -0.0334 179.7439 0.0336 -179.9846 -42.1385 77.8558 -164.0848 -157.4247 -37.4303 80.629 78.3417 -161.664 -43.6046 -87.1281 154.0686 29.1704 28.6433 -90.16 144.9418 151.9361 33.1328 -91.7654 155.0498 -84.0277 37.3569 34.2355 155.158 -83.4574 -83.1681 37.7545 159.139 61.8634 -57.1431 -178.1661 179.526 60.5195 -60.5035 -54.2251 -173.2316 65.7454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9103 LenP2D= 29027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.27D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00466 0.00663 0.00818 0.01089 0.01153 0.01336 0.01464 0.01664 0.01880 0.02121 0.02352 0.02583 0.03288 0.03724 0.04439 0.04767 0.04913 0.05127 0.05200 0.05654 0.05897 0.06086 0.06429 0.06545 0.06787 0.07509 0.07830 0.08002 0.08567 0.09252 0.10955 0.11436 0.11765 0.11995 0.13267 0.14572 0.15375 0.15740 0.16025 0.16485 0.16665 0.17174 0.17596 0.18293 0.19624 0.20468 0.20727 0.22452 0.23964 0.24869 0.25221 0.26114 0.27296 0.28608 0.28698 0.29682 0.30790 0.32191 0.33435 0.34083 0.34116 0.34297 0.34322 0.34447 0.34780 0.36012 0.36897 0.37559 0.40175 0.42000 0.42376 0.42948 0.43731 0.44498 0.45964 0.46722 0.50702 0.52881 0.52956 0.54472 0.56347 0.63249 0.68020 0.71907 0.94631 1.17673 RFO step: Lambda=-6.35217951D-07. 1 2 3 0.00229824 0.00000262 0.00000000 0.00000577 0.00000556 0.00000556 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D75 D76 D77 D78 3.62245 3.02766 3.05701 3.32184 2.84647 2.80344 2.77955 1.86591 2.71567 1.88302 2.76947 2.64089 2.74349 2.62693 2.58878 2.54733 2.64947 1.96065 1.94221 2.25632 2.93477 2.92263 2.09074 2.94339 2.08448 2.90648 2.08799 2.08636 2.09524 2.09266 2.05740 2.70147 1.85158 1.84339 1.80376 2.14254 1.88866 1.90396 1.89764 1.94423 1.87050 1.96699 2.06553 1.92807 2.28923 1.77216 1.80425 1.92187 1.95926 2.07793 1.80916 1.96526 1.93929 1.81511 1.95728 1.96817 1.98406 1.99271 1.86356 1.76633 1.93655 1.92112 1.84494 1.91544 1.86433 1.96271 1.94814 1.92392 1.90482 1.81720 1.93354 2.01669 1.86070 1.93152 1.94745 1.92183 1.82219 1.94656 1.92048 1.90094 1.91619 2.16689 2.19737 2.00403 2.12597 2.15317 3.14868 3.13649 -2.59828 -0.29950 1.69960 -0.84387 1.51465 -2.80219 -0.44366 1.11123 -2.81343 0.04725 2.16785 -2.02974 -2.62390 -0.46113 1.61572 2.86102 -1.47151 0.75546 0.65684 -1.35775 2.79815 -1.61374 0.55764 2.59574 -3.10590 0.01023 -2.18291 2.06042 -0.09373 0.99038 -1.04948 3.07956 -0.00528 3.06101 3.10654 -0.11036 -0.01221 3.13450 -0.00219 -3.06685 0.00945 -3.13735 -0.73532 1.40911 -2.83595 -2.79334 -0.64892 1.38921 1.35803 -2.78073 -0.74261 -1.56083 2.63258 0.45974 0.38614 -1.70364 2.40671 2.51073 0.42096 -1.75188 2.82079 -1.37386 0.74255 0.68234 2.77088 -1.39589 -1.36707 0.72147 2.83788 1.04364 -1.11380 3.05780 3.09198 0.93454 -1.17704 -1.00508 3.12067 1.00909 0.00012 -0.00012 -0.00003 0.00006 -0.00002 0.00008 0.00002 -0.00001 -0.00010 -0.00003 -0.00012 -0.00014 -0.00007 0.00000 -0.00003 -0.00006 -0.00002 -0.00009 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00004 -0.00009 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00006 -0.00010 0.00011 -0.00005 0.00003 0.00010 -0.00011 -0.00008 -0.00001 0.00003 0.00008 -0.00002 0.00005 -0.00003 -0.00003 -0.00002 0.00009 0.00000 -0.00006 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00003 0.00006 0.00003 -0.00003 -0.00012 0.00002 0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00006 -0.00002 0.00000 0.00000 -0.00006 0.00002 -0.00002 -0.00003 0.00005 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00009 -0.00006 -0.00007 0.00004 0.00003 0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00003 -0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00009 -0.00006 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00028 -0.00006 0.00015 -0.00033 -0.00001 0.00010 0.00021 0.00008 -0.00020 -0.00009 0.00007 -0.00003 -0.00024 0.00017 0.00004 0.00017 0.00000 -0.00011 0.00001 0.00003 -0.00026 0.00027 0.00002 0.00006 0.00008 0.00000 0.00003 0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00019 0.00038 0.00015 -0.00017 -0.00002 -0.00009 -0.00023 -0.00021 0.00036 0.00008 0.00020 -0.00004 -0.00014 0.00011 0.00005 0.00030 0.00025 -0.00029 -0.00008 -0.00011 0.00011 0.00003 -0.00009 0.00012 0.00010 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2.08636 2.09523 2.09268 2.05749 2.70142 1.85079 1.84396 1.80392 2.14289 1.88910 1.90321 1.89721 1.94416 1.87089 1.96710 2.06565 1.92827 2.28891 1.77207 1.80428 1.92177 1.95877 2.07636 1.80947 1.96516 1.93902 1.81512 1.95735 1.96820 1.98431 1.99315 1.86361 1.76622 1.93663 1.92036 1.84514 1.91529 1.86446 1.96198 1.94795 1.92468 1.90468 1.81684 1.93365 2.01663 1.86087 1.93180 1.94799 1.92185 1.82217 1.94614 1.92033 1.90098 1.91599 2.16702 2.19747 2.00409 2.12584 2.15325 3.14861 3.13625 -2.59795 -0.29887 1.69969 -0.84505 1.51069 -2.80272 -0.44697 1.11048 -2.81697 0.05014 2.16990 -2.02679 -2.62624 -0.46383 1.61320 2.86284 -1.46956 0.75715 0.65749 -1.35745 2.79910 -1.61343 0.55781 2.59597 -3.10601 0.01027 -2.18416 2.05976 -0.09483 0.98892 -1.05034 3.07825 -0.00517 3.06155 3.10684 -0.10962 -0.01240 3.13428 -0.00240 -3.06750 0.00971 -3.13706 -0.73560 1.40942 -2.83653 -2.79364 -0.64862 1.38861 1.35765 -2.78052 -0.74328 -1.56302 2.63086 0.45772 0.38426 -1.70505 2.40500 2.50896 0.41966 -1.75348 2.82277 -1.37234 0.74447 0.68385 2.77193 -1.39444 -1.36528 0.72280 2.83961 1.04237 -1.11519 3.05673 3.09040 0.93284 -1.17842 -1.00687 3.11876 1.00750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000043 0.009159 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057072e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 19 5 6 7 11 15 16 13 27 14 28 17 9 16 18 19 18 19 30 31 20 14 15 21 16 22 17 23 24 25 26 29 20 1.9169 1.6022 1.6177 1.7578 1.5063 1.4835 1.4709 0.9874 1.4371 0.9965 1.4655 1.3975 1.4518 1.3901 1.3699 1.348 1.402 1.0375 1.0278 1.194 1.553 1.5466 1.1064 1.5576 1.1031 1.538 1.1049 1.1041 1.1088 1.1074 1.0887 1.4296 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 5 6 6 7 15 13 14 1 9 9 16 8 18 1 1 30 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 2 2 2 8 8 14 5 5 5 15 15 25 8 8 10 9 9 10 1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 6 7 11 7 11 11 16 27 28 17 16 18 18 19 19 30 31 31 14 15 21 15 21 21 13 16 22 16 22 22 13 17 23 17 23 23 8 14 24 14 24 24 15 25 26 25 26 26 10 29 29 10 20 20 106.0878 105.6184 103.3477 122.7583 108.2125 109.0889 108.7265 111.3963 107.1718 112.7 118.3463 110.4702 131.1632 101.5374 103.3759 110.1149 112.2576 119.0567 103.6574 112.6012 111.1131 103.9984 112.1436 112.7676 113.6781 114.1738 106.7739 101.203 110.9564 110.0719 105.7075 109.7467 106.8181 112.4551 111.6203 110.2325 109.1384 104.118 110.7837 115.5476 106.6101 110.6679 111.5806 110.1126 104.404 111.5299 110.0355 108.9156 109.7897 124.1537 125.9003 114.8222 121.8093 123.3678 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 12 20 19 28 -1 180.4062 -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 6 7 11 5 5 6 6 7 7 16 16 16 15 15 15 27 27 27 28 28 28 1 1 1 16 18 9 9 9 18 18 18 9 9 16 16 8 8 19 19 18 18 3 3 3 15 15 15 21 21 21 3 3 3 14 14 14 21 21 21 4 4 4 13 13 13 22 22 22 2 2 2 13 13 13 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 11 11 11 11 11 11 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 9 9 16 16 16 16 16 16 18 18 18 18 19 19 18 18 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 30 31 30 31 30 31 13 17 23 8 14 24 14 15 21 13 16 22 15 25 26 19 19 2 14 24 2 14 24 10 29 10 29 10 20 8 29 9 20 4 16 22 4 16 22 4 16 22 2 17 23 2 17 23 2 17 23 2 8 24 2 8 24 2 8 24 5 25 26 5 25 26 5 25 -148.8703 -17.16 97.3801 -48.3504 86.7833 -160.5535 -25.4198 63.6686 -161.1977 2.7072 124.2086 -116.2957 -150.3382 -26.4211 92.5741 163.9243 -84.3112 43.2849 37.6342 -77.7934 160.3224 -92.4606 31.9505 148.7252 -177.9547 0.5859 -125.0716 118.0531 -5.3704 56.7446 -60.1306 176.4458 -0.3023 175.3829 177.9915 -6.3232 -0.6994 179.5937 -0.1254 -175.7173 0.5414 -179.7568 -42.1308 80.7359 -162.4881 -160.0468 -37.1802 79.5958 77.8092 -159.3241 -42.5482 -89.4291 150.8357 26.3413 22.124 -97.6112 137.8944 143.8543 24.1191 -100.3754 161.6192 -78.7163 42.5451 39.0951 158.7597 -79.9789 -78.3276 41.337 162.5984 59.7962 -63.8161 175.1993 177.1575 53.5453 -67.4394 -57.5866 178.8011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1804999999999 AuxInfo=1/0/N:20,17,18,15,19,13,14,16,12,11,10,9,8,3,4,6,7,5,2,1/E:(16,17)/CRV:1.2,3.3,5.3,9.1,11.2,12.2,16.1,17.1/rA:31SOOOOO1O1NN2N2NN1CCCCCC3C3C2HHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;;s1;;s3;s4s13;s2s13;s2s8s14;s5s15;s8s10;s9s10;s12s19;s13;s14;s15;s16;s17;s17;s3;s4;s18;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.335786 0.000000 6.279931 3.049240 0.000000 7.057521 3.594443 2.717569 0.000000 1.637401 2.804073 4.754600 5.726647 0.000000 1.451488 5.245379 6.586321 7.626027 2.509168 0.000000 1.451715 4.605824 6.785937 6.998186 2.491738 2.514320 0.000000 5.837970 2.372729 4.345189 3.181665 4.644867 6.928391 5.524703 0.000000 7.158182 3.568543 5.087779 3.496698 5.975940 8.267109 6.777589 1.341422 0.000000 6.326376 4.122777 6.478179 5.048572 5.598464 7.599731 5.582103 2.185032 2.287554 0.000000 1.714678 5.088815 7.324754 8.277128 2.642934 2.568344 2.560540 6.620077 7.874231 6.915552 0.000000 9.822076 6.890439 8.527784 6.565724 8.949338 11.076376 9.100426 4.595341 3.482631 3.522600 10.336738 0.000000 5.181024 2.380623 1.427533 2.443869 3.762174 5.545346 5.525014 3.665079 4.645167 5.619540 6.402487 8.067344 0.000000 5.656853 2.368325 2.403981 1.412924 4.325841 6.283653 5.639105 2.502058 3.338971 4.423950 6.866075 6.660347 1.516009 0.000000 3.948319 1.446495 2.401860 3.636442 2.388675 4.488437 4.469566 3.526457 4.730198 5.280840 4.982551 8.120730 1.525464 2.368827 0.000000 5.505063 1.440522 2.907576 2.431698 4.070722 6.395053 5.519496 1.461137 2.438959 3.604499 6.391127 5.904794 2.351465 1.521144 2.347450 0.000000 2.645936 2.407986 3.721612 4.547588 1.416826 3.136632 3.124171 4.144154 5.460991 5.413671 3.997420 8.618645 2.540680 3.183482 1.522288 3.358884 0.000000 5.251338 2.877976 5.345589 4.254812 4.373816 6.472400 4.678010 1.360011 2.229512 1.312858 5.963441 4.613994 4.417186 3.372849 3.981454 2.534333 4.125038 0.000000 7.334076 4.363402 6.278035 4.604173 6.383004 8.550555 6.729666 2.063825 1.334707 1.365580 7.957087 2.593120 5.658215 4.329068 5.574864 3.474728 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74094 1.22755 0.97460 1.00749 1.19087 0.26538 1.79977 1.79847 1.79864 0.20775 0.20839 0.20855 0.74592 0.72900 0.73046 0.30610 0.38367 0.41622 1.13233 0.85933 0.94499 0.90865 0.94262 1.22433 1.26946 0.14025 0.40068 0.40695 1.13225 0.85954 0.93766 0.91332 1.12254 1.13784 1.21384 0.36975 0.35184 0.40595 1.13227 0.85949 0.94464 0.90276 1.18078 1.11044 1.17933 0.40213 0.30825 0.37369 1.13231 0.85935 0.93206 0.95066 1.19957 1.09262 1.16882 0.39316 0.29401 0.43359 1.13258 0.85898 0.96554 1.00968 1.02695 1.17174 1.19676 0.31291 0.41447 0.42362 1.13258 0.85899 0.96490 1.01036 1.15081 1.13484 1.11059 0.39983 0.38992 0.36534 1.15924 0.83089 0.84995 0.63968 0.95159 1.02230 1.11461 -0.00145 0.13150 0.38431 1.15998 0.82995 0.91072 0.82574 0.84471 1.08833 0.92629 -0.01830 0.18861 0.26064 1.15981 0.83020 0.89727 0.74788 0.91102 1.13161 0.88505 -0.07225 0.29264 0.27484 1.15933 0.83108 0.83859 0.81855 1.06165 1.03505 0.99084 0.35254 0.36274 0.27786 1.16043 0.82959 0.95397 0.76640 1.06166 0.82573 0.82298 0.16311 0.20221 0.21646 1.17432 0.81405 0.74467 0.55221 0.92187 0.80851 0.86977 0.15756 0.07280 0.07381 1.17431 0.81402 0.74614 0.52130 0.81685 0.85728 0.93271 0.03855 0.09049 0.18068 1.17438 0.81392 0.74775 0.54086 0.82185 0.85195 0.90725 0.00149 0.07486 0.15784 1.17440 0.81401 0.75758 0.53307 0.78261 0.84195 0.93510 0.03129 0.10892 0.12205 1.17431 0.81413 0.74745 0.60863 0.93057 0.82696 0.87539 0.13838 0.06720 0.09795 1.17430 0.81413 0.78420 0.40887 0.98492 0.81099 0.82561 0.10861 0.10833 0.17935 1.17421 0.81418 0.78044 0.27101 0.90320 0.85655 0.88673 -0.00002 0.10137 0.21872 1.17453 0.81374 0.79193 0.23154 0.94449 0.81289 0.80131 0.15357 0.20369 0.18586 0.52009 0.21586 0.51780 0.18644 0.51735 0.21230 0.51443 0.19895 0.51723 0.24488 0.51601 0.23504 0.49140 0.14254 0.48734 0.14625 0.50904 0.19362 0.48148 0.16315 0.48251 0.16757 7.8850 -5.7999 3.8518 10.5190 -169.1182 -122.6877 -121.4626 0.3436 13.5464 6.5861 -31.3621 15.0685 16.2936 0.3436 13.5464 6.5861 47.1446 -87.9709 16.0932 26.7129 -109.9117 89.3636 -18.0269 1.2945 53.4761 39.1515 -9141.3450 -2511.1759 -400.3790 178.1128 388.2497 -221.8992 -1.8392 52.0616 17.6651 -1723.8053 -1152.4458 -485.9941 130.5690 72.9868 -43.0940 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 0 294.1804999999999 AuxInfo=1/0/N:20,17,18,15,19,13,14,16,12,11,10,9,8,3,4,6,7,5,2,1/E:(16,17)/CRV:1.2,3.3,5.3,9.1,11.2,12.2,16.1,17.1/rA:31SOOOOO1O1NN2N2NN1CCCCCC3C3C2HHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;;s1;;s3;s4s13;s2s13;s2s8s14;s5s15;s8s10;s9s10;s12s19;s13;s14;s15;s16;s17;s17;s3;s4;s18;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.253527 0.000000 6.069707 3.202494 0.000000 6.359449 3.695721 2.668810 0.000000 1.916917 2.934380 4.954637 5.932622 0.000000 1.602166 4.787518 7.526416 7.943100 2.818447 0.000000 1.617701 3.309444 5.905923 5.558378 2.821575 2.826438 0.000000 4.525521 2.391809 4.331794 3.232246 4.976064 6.056759 3.899832 0.000000 5.701950 3.496684 5.063544 3.850318 6.221498 7.162251 5.173761 1.397501 0.000000 5.122654 4.289451 6.516164 4.966774 6.237844 6.382377 4.219382 2.240167 2.335602 0.000000 1.757842 2.859157 6.002152 6.334837 2.884512 2.723490 2.750803 3.901564 4.775423 4.537713 0.000000 8.323521 6.893768 8.534862 6.943452 9.335156 9.505852 7.708730 4.707216 3.545327 3.587998 7.232120 0.000000 4.883046 2.433556 1.470876 2.503910 3.861148 6.352366 4.564356 3.732764 4.796634 5.754219 5.110267 8.302646 0.000000 4.947867 2.398770 2.377820 1.437068 4.514459 6.526856 4.253899 2.546398 3.588998 4.453188 5.009699 6.968559 1.553011 0.000000 3.615037 1.506285 2.510760 3.737406 2.484255 5.023395 3.727263 3.644891 4.800876 5.569204 3.789735 8.284156 1.546588 2.442493 0.000000 4.435262 1.483516 2.920113 2.514841 4.300159 6.023318 4.034843 1.451794 2.446905 3.664136 3.984137 5.977285 2.403706 1.557573 2.429929 0.000000 2.826773 2.489968 3.810745 4.700828 1.465541 4.040437 2.957149 4.451498 5.766592 5.966730 3.699942 9.084166 2.564110 3.340252 1.538044 3.552112 0.000000 4.121431 3.096982 5.388715 4.062832 5.018455 5.536901 3.178548 1.390112 2.290024 1.347989 3.751020 4.713835 4.496926 3.292058 4.277314 2.587826 4.639634 0.000000 5.934977 4.407073 6.291598 4.795574 6.819737 7.270652 5.245633 2.143717 1.369925 1.402040 5.047897 2.623533 5.836829 4.521929 5.763168 3.526389 6.485482 2.158059 0.000000 7.217562 5.746044 7.480789 5.916311 8.182203 8.462779 6.573975 3.528697 2.446392 2.492813 6.196908 1.193996 7.164906 5.834503 7.126557 4.837815 7.899214 3.539408 1.429557 0.000000 5.242006 3.347969 2.135391 2.949686 4.082065 6.609871 4.811244 4.595086 5.727184 6.446629 5.787020 9.168422 1.106370 2.220626 2.222691 3.388113 2.641809 5.162495 6.672211 8.020911 0.000000 4.612809 2.796601 3.343400 2.048623 4.413869 6.147846 3.618317 2.704872 3.907315 4.155675 4.956566 7.057979 2.203172 1.103061 2.853903 2.195923 3.246924 2.955749 4.545967 5.902020 2.479314 0.000000 4.121053 2.110171 2.596977 4.463261 2.732226 5.362644 4.576867 4.388705 5.381417 6.387240 4.093547 8.856317 2.207269 3.323926 1.104917 3.116025 2.182162 5.155867 6.441339 7.738981 2.854211 3.899464 0.000000 5.305230 2.140592 2.741456 2.687069 5.033501 6.854736 5.077945 2.059860 2.439346 4.255619 4.614031 5.914040 2.810359 2.204286 2.965981 1.104055 4.328391 3.408793 3.750863 4.871185 3.879662 3.097177 3.329984 0.000000 2.788737 2.793683 4.220408 4.462982 2.120058 4.057958 2.319641 4.209861 5.595942 5.454541 3.886814 8.767893 2.790070 3.134290 2.201490 3.555594 1.108751 4.135006 6.146766 7.574988 2.718925 2.682624 3.113177 4.507695 0.000000 3.697870 3.452388 3.986313 5.192843 2.044883 4.658884 3.878443 5.449604 6.749103 7.021577 4.689459 10.125302 2.876670 3.969936 2.181497 4.427326 1.107387 5.683005 7.523758 8.939317 2.598088 3.911897 2.509211 5.104705 1.803245 0.000000 6.527788 3.891675 0.987395 3.528594 5.172675 7.887680 6.490157 5.275575 6.025942 7.458691 6.561261 9.501421 2.048926 3.258694 2.916593 3.842047 4.053803 6.295437 7.261020 8.451949 2.345247 4.124064 2.735045 3.658307 4.598807 3.971541 0.000000 6.841195 3.920202 2.111400 0.996453 6.208962 8.418173 6.227315 3.771034 4.235965 5.690084 6.709740 7.376355 2.516023 1.975760 3.823567 2.822428 4.982324 4.797603 5.345690 6.396102 3.033323 2.848882 4.328327 2.641760 4.948978 5.371943 2.915509 0.000000 3.390912 3.094569 5.507252 4.347931 4.382910 4.767500 2.197949 2.194789 3.328345 2.173370 3.464174 5.714498 4.381311 3.367575 4.040882 2.965169 4.044360 1.088730 3.221329 4.563195 4.875413 2.761819 5.002236 3.968278 3.384972 5.067188 6.333798 5.137417 0.000000 2.328286 1.957266 5.103787 5.482580 2.924367 3.591922 2.992340 3.124231 3.988770 4.189087 1.037533 6.757665 4.334729 4.204495 3.092382 3.054108 3.394409 3.300717 4.486871 5.686917 5.133270 4.322474 3.392781 3.601181 3.661314 4.423191 5.712922 5.788192 3.216640 0.000000 2.348392 3.639478 6.666850 7.236885 3.300121 2.759937 3.627235 4.799300 5.541100 5.389477 1.027772 7.814719 5.879381 5.915646 4.461783 4.832863 4.357230 4.712554 5.813268 6.852940 6.562515 5.932653 4.549778 5.333484 4.692524 5.239994 7.147420 7.537275 4.471618 1.780053 0.000000 0.3799483 0.2318554 0.1585993 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= 219 219 219 220 220 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9366 LenP2D= 29953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.26D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1432.33052617573 -1432.18517988625 0.145346289480 -1432.72196747080 -0.536787584554 -1432.77934691147 -0.057379440672 -1432.92750275394 -0.148155842461 -1432.93678185137 -0.009279097434 -1432.94259517821 -0.005813326841 -1432.94329216102 -0.000696982804 -1432.94333217037 -0.000040009352 -1432.94333642632 -0.000004255954 -1432.94316239047 0.000174035855 -1432.94316206402 0.000000326449 -1432.94316280008 -0.000000736065 -1432.94316291530 -0.000000115219 -1432.94316294828 -0.000000032983 -1432.94316294991 -0.000000001622 -1432.94316295004 -0.000000000133 -1432.94316294999 0.000000000046 -1432.94316295005 -0.000000000059 -1432.94316295 19 1.430059843676e+03 -6.936995969412e+03 2.289570631946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10220735e+00 -2.28184937e+00 1.51541761e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006356843 0.038492971 0.090840600 -0.007701587 0.019541991 0.012716611 -0.024294077 -0.012446785 0.009104623 -0.013574994 0.000961752 -0.024137403 -0.038718427 -0.036901716 0.069236281 0.137693611 -0.078303844 -0.051211149 -0.093232946 0.093113670 -0.102580703 0.041119090 -0.021817208 0.005354708 -0.019386875 -0.029453376 0.012772722 -0.010078022 0.033947431 -0.009271400 -0.001160832 0.006136946 0.032040150 -0.034912628 0.010291869 -0.000478964 0.023974781 0.003637036 -0.007665082 -0.003766000 -0.008721191 -0.000497858 0.020502861 0.010627760 -0.004417717 -0.012747589 0.008689279 0.013562123 -0.005227555 -0.017397242 -0.020355317 0.041566423 0.001734317 -0.005789483 -0.040616180 0.019144102 -0.003603843 0.020916139 -0.006898172 0.000474258 0.005147527 0.004665067 -0.010142796 -0.002102203 0.000787922 -0.004122582 0.005640899 -0.002662848 0.003244957 -0.007045003 -0.006219946 -0.000852817 -0.006244085 0.000359997 -0.007799281 0.005963194 -0.006639618 -0.004710059 0.008661691 -0.011178367 0.007619391 -0.002229010 -0.014667141 0.011583595 0.003206740 0.001325778 0.001269943 -0.000771831 0.001090525 -0.006593804 0.003060046 -0.001240958 -0.005589703 0.137693611 0.031198425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.04002005471 -1433.04006793219 -0.000047877477 -1433.04005584308 0.000012089110 -1433.04006925536 -0.000013412279 -1433.04006962435 -0.000000368991 -1433.04006966296 -0.000000038614 -1433.04006969758 -0.000000034619 -1433.04006969875 -0.000000001173 -1433.04006969909 -0.000000000335 -1433.04006969916 -0.000000000075 -1433.04006969914 0.000000000022 -1433.04006970 11 1.427592000618e+03 -6.996644436698e+03 2.321635909350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -88.357991 -18.832852 -18.829021 -18.828657 -18.816030 -18.815041 -18.798720 -14.122970 -14.072733 -14.065659 -14.033909 -14.031377 -10.040982 -10.019790 -10.011452 -10.009165 -10.006490 -9.996227 -9.994703 -9.963817 -7.947297 -5.967057 -5.966024 -5.964530 -1.039721 -1.036582 -1.012773 -0.990486 -0.969961 -0.950405 -0.935204 -0.870911 -0.866012 -0.847836 -0.811929 -0.766807 -0.736169 -0.682081 -0.649894 -0.638554 -0.618481 -0.592159 -0.573987 -0.548029 -0.537135 -0.526777 -0.520444 -0.509148 -0.495922 -0.483603 -0.472290 -0.462000 -0.453382 -0.442218 -0.432845 -0.430883 -0.418340 -0.417168 -0.399959 -0.369824 -0.367136 -0.352914 -0.339907 -0.319575 -0.315489 -0.313389 -0.308884 -0.306757 -0.302631 -0.298175 -0.293837 -0.292671 -0.288627 -0.284860 -0.280245 -0.267976 -0.261336 -0.254632 -0.248171 -0.157717 -0.095451 -0.083305 -0.059568 -0.043238 -0.034695 -0.029777 -0.014156 -0.006030 0.019225 0.029192 0.051815 0.058031 0.060858 0.063357 0.075902 0.077109 0.084618 0.096400 0.101034 0.104875 0.114303 0.128332 0.131102 0.134599 0.152372 0.153111 0.161109 0.178402 0.187425 0.193818 0.203312 0.227331 0.233157 0.241736 0.253642 0.269372 0.281713 0.286664 0.291365 0.297231 0.303325 0.309826 0.325833 0.329255 0.333397 0.344018 0.354286 0.363060 0.370743 0.381380 0.385938 0.401630 0.404041 0.408161 0.414361 0.428826 0.436733 0.444476 0.451503 0.459109 0.470150 0.477134 0.484881 0.501678 0.518532 0.532602 0.554198 0.556997 0.572177 0.580885 0.598824 0.603671 0.616905 0.629217 0.635521 0.640296 0.645774 0.668171 0.697445 0.718343 0.722676 0.739297 0.748537 0.750790 0.766140 0.771867 0.800730 0.805541 0.825639 0.847151 0.856908 0.866845 0.870393 0.888215 0.902057 0.913669 0.923240 0.948780 0.955639 0.964781 0.982315 0.996147 1.015452 1.022469 1.039856 1.047180 1.062311 1.092809 1.111354 1.119321 1.126798 1.179893 1.202488 1.260700 1.288989 1.321484 1.355822 1.370901 1.405079 1.417526 1.435932 1.480341 1.657179 1.672195 1.739937 1.782079 4.988488 4.991859 5.047692 7.164271 22.339691 22.356830 22.445670 22.457852 22.512654 22.576151 22.584092 22.635530 31.356476 31.388454 31.463790 31.479336 31.499013 41.360158 41.386400 41.447431 41.472590 41.491015 41.519456 191.370646 121.098859 29.117507 29.118288 29.118475 29.118292 29.117934 29.117591 22.044231 22.047212 22.045612 22.046576 22.047953 15.958974 15.958662 15.958191 15.957721 15.954736 15.957412 15.953724 15.948519 18.409446 17.471316 17.476834 17.480709 2.397609 2.085745 2.250223 2.528225 2.621144 2.646455 2.869404 2.097928 2.146500 2.238096 2.095679 1.843027 1.845358 1.970146 2.526734 1.755221 1.892723 1.698456 1.595407 1.507797 1.624458 1.590129 1.552401 1.839879 1.753976 2.187152 1.417997 1.469405 1.745723 1.785520 1.903302 1.665836 1.603281 1.636282 1.680292 2.150926 2.081356 2.119864 1.482870 2.154273 1.978674 1.654479 1.951612 2.189316 2.162340 2.168316 2.261339 1.794577 2.294941 2.360011 2.121405 1.847879 2.301215 2.038219 2.090103 3.438025 2.055917 3.301202 1.937994 2.953462 2.032707 1.802888 2.693445 2.311418 1.951537 1.892271 1.493580 1.616765 1.935986 2.064954 1.655713 1.905119 1.910872 1.748423 1.798633 1.967534 1.786713 1.754966 1.840607 2.142056 1.867778 2.045558 1.814040 1.927964 1.799218 2.113980 2.381553 1.926862 1.637166 1.810034 1.483399 1.626884 1.644199 1.408723 1.743341 1.763792 2.064047 1.876220 2.417816 1.995153 1.962448 2.067832 2.281057 2.601629 2.189835 1.881204 1.816878 2.228417 1.942372 1.990569 1.829589 1.881568 2.711554 2.173885 2.272748 2.835491 2.447973 1.899782 1.881617 2.417417 2.334691 1.852584 2.128145 2.057013 2.109182 2.285345 2.208222 2.354185 2.233642 2.408897 2.391802 2.180718 2.167134 2.451221 2.591104 2.646811 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74108 1.22733 0.97780 1.00562 1.18062 0.46977 1.79613 1.79695 1.79601 0.20828 0.20952 0.20926 0.69926 0.69028 0.68747 0.29608 0.45799 0.37757 1.13239 0.85936 0.93928 0.93507 0.95523 1.12729 1.32329 0.21133 0.40210 0.46583 1.13230 0.85953 0.93744 0.92525 1.16163 1.08350 1.20407 0.43943 0.30616 0.43169 1.13234 0.85943 0.94820 0.91078 1.12031 1.11415 1.20883 0.38108 0.33124 0.40720 1.13272 0.85901 0.97061 0.94450 1.15614 0.90373 1.24069 0.43049 0.26113 0.47321 1.13291 0.85879 0.98992 1.01550 0.95375 1.04779 1.25014 0.34958 0.39490 0.49047 1.13285 0.85890 0.97935 1.01902 1.08280 1.20659 0.97820 0.42661 0.48425 0.35836 1.15932 0.83089 0.84727 0.67283 0.98431 1.03049 1.03618 0.14697 0.19052 0.22689 1.16015 0.82983 0.91891 0.85335 0.82915 0.98050 0.98682 0.06597 0.17276 0.24848 1.15994 0.83012 0.90255 0.78710 0.88287 1.05142 0.94304 0.03342 0.28652 0.21553 1.15944 0.83095 0.84604 0.85435 1.00611 1.10786 0.92621 0.31349 0.42879 0.24722 1.16049 0.82956 0.95844 0.77641 0.99891 0.86282 0.82707 0.17698 0.20172 0.21408 1.17443 0.81408 0.74214 0.58686 0.88619 0.83229 0.83441 0.11711 0.12804 0.07732 1.17441 0.81403 0.74352 0.54967 0.78096 0.84934 0.93395 0.05978 0.06427 0.18901 1.17449 0.81398 0.75009 0.53347 0.83728 0.76718 0.93369 -0.01837 0.04995 0.16464 1.17448 0.81404 0.75757 0.53820 0.74496 0.82780 0.95360 0.00770 0.05740 0.13815 1.17437 0.81415 0.74359 0.64073 0.87611 0.82031 0.90701 0.14248 0.10318 0.13471 1.17442 0.81413 0.78982 0.43151 0.94002 0.79727 0.83537 0.12989 0.11601 0.14771 1.17431 0.81424 0.77923 0.30193 0.88447 0.85505 0.85854 0.04856 0.09245 0.15410 1.17456 0.81379 0.79146 0.25873 0.90428 0.82832 0.80599 0.15157 0.18866 0.19525 0.51343 0.23489 0.51472 0.20070 0.51212 0.22547 0.50832 0.20774 0.50339 0.23624 0.50718 0.24801 0.48104 0.14616 0.47168 0.15588 0.49841 0.15914 0.46418 0.14244 0.48067 0.16113 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 S O O O O O O N N N N N C C C C C C C C H H H H H H H H H H H 1.173003 -0.351166 -0.481004 -0.413558 -0.372231 -0.483755 -0.526938 -0.125658 -0.045916 -0.092514 -0.720470 -0.006480 -0.192856 -0.158932 -0.006401 -0.013893 -0.356654 -0.176141 0.037099 -0.112596 0.251679 0.284582 0.262411 0.283936 0.260369 0.244802 0.372804 0.372444 0.342449 0.393378 0.358206 0.00000 2.38915306e+00 -3.77965439e+00 9.18709359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0726 -9.6069 2.3351 11.6027 -163.9491 -120.2611 -123.4654 -3.6502 8.3901 3.2668 -28.0572 15.6308 12.4264 -3.6502 8.3901 3.2668 -77.6627 -233.0307 5.7665 36.3740 -166.9219 -8.8212 -17.4024 -26.1222 31.7133 36.1225 -6342.5328 -2746.1458 -516.2750 393.3797 322.9019 176.1745 -85.1901 170.5768 1.0080 -1622.7773 -940.6323 -584.6849 -30.8593 119.5615 90.1250 0 -1433.0400697 4.201E-9 6.339E-5 -20.859856,11.6211131,9.2387429,-2.7138302,6.237801,2.4287873 C01 [X(C8H11N5O6S1)] 2.3891531 -3.7796544 0.9187094 @ 0.000127541 0.000231930 -0.000186517 0.000125220 0.000104275 -0.000000409 0.000026541 -0.000061117 -0.000001007 0.000086331 0.000044795 0.000065856 -0.000002302 -0.000158022 0.000014438 -0.000048161 -0.000129266 0.000018166 -0.000023432 0.000031944 0.000050430 -0.000142389 0.000020495 0.000102509 0.000074266 -0.000046742 -0.000057433 0.000031324 -0.000027573 0.000037190 -0.000140235 -0.000101366 -0.000055219 0.000011714 -0.000009094 -0.000031458 -0.000036509 0.000015508 -0.000085973 -0.000046944 -0.000065145 -0.000107118 0.000060104 0.000023773 0.000087979 -0.000056652 -0.000015042 -0.000016685 -0.000022266 0.000056531 0.000082126 -0.000028412 0.000048199 -0.000062558 0.000006626 0.000010909 -0.000041448 0.000038440 -0.000024416 -0.000009716 -0.000007897 -0.000017162 0.000034246 -0.000004429 0.000022704 0.000056255 -0.000065844 0.000005762 -0.000010711 0.000013829 0.000031612 0.000000313 -0.000011044 -0.000010493 0.000029777 0.000005745 -0.000019030 0.000026061 -0.000005523 0.000018038 0.000014007 -0.000003935 0.000003013 -0.000033256 0.000011081 -0.000040403 0.000005211 0.000036243 0.000096652 0.000041360 -0.000009027 -0.000041270 0.000033586 294.1804999999999 AuxInfo=1/0/N:20,17,18,15,19,13,14,16,12,11,10,9,8,3,4,6,7,5,2,1/E:(16,17)/CRV:1.2,3.3,5.3,9.1,11.2,12.2,16.1,17.1/rA:31SOOOOO1O1NN2N2NN1CCCCCC3C3C2HHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;;s1;;s3;s4s13;s2s13;s2s8s14;s5s15;s8s10;s9s10;s12s19;s13;s14;s15;s16;s17;s17;s3;s4;s18;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000129903 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H11N5O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1804999999999 0 1 AuxInfo=1/0/N:20,17,18,15,19,13,14,16,12,11,10,9,8,3,4,6,7,5,2,1/E:(16,17)/CRV:1.2,3.3,5.3,9.1,11.2,12.2,16.1,17.1/rA:31SOOOOO1O1NN2N2NN1CCCCCC3C3C2HHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;;s1;;s3;s4s13;s2s13;s2s8s14;s5s15;s8s10;s9s10;s12s19;s13;s14;s15;s16;s17;s17;s3;s4;s18;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25209.inp" -scrdir="/scratch/" chk=000129903-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 000129903 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 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000113 0.049308 0.013063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.3765044588 230 536 230 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1804999999999 AuxInfo=1/0/N:20,17,18,15,19,13,14,16,12,11,10,9,8,3,4,6,7,5,2,1/E:(16,17)/CRV:1.2,3.3,5.3,9.1,11.2,12.2,16.1,17.1/rA:31SOOOOO1O1NN2N2NN1CCCCCC3C3C2HHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;;s1;;s3;s4s13;s2s13;s2s8s14;s5s15;s8s10;s9s10;s12s19;s13;s14;s15;s16;s17;s17;s3;s4;s18;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.253527 0.000000 6.069708 3.202494 0.000000 6.359449 3.695721 2.668809 0.000000 1.916918 2.934381 4.954638 5.932622 0.000000 1.602166 4.787518 7.526416 7.943100 2.818447 0.000000 1.617701 3.309444 5.905924 5.558378 2.821575 2.826437 0.000000 4.525520 2.391809 4.331793 3.232246 4.976064 6.056758 3.899832 0.000000 5.701950 3.496684 5.063544 3.850318 6.221499 7.162251 5.173761 1.397501 0.000000 5.122653 4.289451 6.516164 4.966774 6.237844 6.382376 4.219381 2.240167 2.335602 0.000000 1.757841 2.859157 6.002152 6.334836 2.884512 2.723490 2.750802 3.901563 4.775423 4.537712 0.000000 8.323521 6.893768 8.534862 6.943453 9.335156 9.505851 7.708730 4.707217 3.545327 3.587998 7.232119 0.000000 4.883046 2.433556 1.470875 2.503909 3.861148 6.352366 4.564357 3.732764 4.796634 5.754219 5.110267 8.302646 0.000000 4.947867 2.398770 2.377819 1.437068 4.514460 6.526856 4.253899 2.546398 3.588997 4.453188 5.009698 6.968558 1.553011 0.000000 3.615038 1.506285 2.510760 3.737405 2.484256 5.023395 3.727263 3.644891 4.800876 5.569204 3.789735 8.284156 1.546587 2.442493 0.000000 4.435262 1.483516 2.920113 2.514841 4.300160 6.023318 4.034843 1.451794 2.446905 3.664136 3.984136 5.977285 2.403707 1.557573 2.429929 0.000000 2.826773 2.489968 3.810745 4.700828 1.465541 4.040437 2.957149 4.451497 5.766592 5.966729 3.699941 9.084165 2.564110 3.340252 1.538044 3.552111 0.000000 4.121431 3.096982 5.388715 4.062833 5.018456 5.536900 3.178548 1.390112 2.290024 1.347988 3.751019 4.713835 4.496927 3.292058 4.277315 2.587826 4.639634 0.000000 5.934976 4.407072 6.291597 4.795574 6.819737 7.270652 5.245632 2.143717 1.369924 1.402040 5.047896 2.623534 5.836829 4.521928 5.763167 3.526389 6.485481 2.158058 0.000000 7.217562 5.746044 7.480790 5.916312 8.182203 8.462779 6.573975 3.528698 2.446393 2.492814 6.196908 1.193995 7.164906 5.834503 7.126557 4.837815 7.899214 3.539407 1.429558 0.000000 5.242006 3.347969 2.135390 2.949686 4.082065 6.609871 4.811244 4.595085 5.727184 6.446629 5.787019 9.168422 1.106369 2.220626 2.222690 3.388113 2.641809 5.162495 6.672210 8.020911 0.000000 4.612809 2.796601 3.343399 2.048623 4.413869 6.147846 3.618318 2.704872 3.907315 4.155675 4.956565 7.057979 2.203173 1.103061 2.853903 2.195924 3.246923 2.955749 4.545967 5.902020 2.479314 0.000000 4.121054 2.110172 2.596978 4.463261 2.732226 5.362644 4.576867 4.388705 5.381417 6.387240 4.093546 8.856317 2.207270 3.323926 1.104917 3.116025 2.182162 5.155868 6.441339 7.738982 2.854211 3.899464 0.000000 5.305230 2.140592 2.741456 2.687069 5.033501 6.854736 5.077945 2.059860 2.439346 4.255619 4.614031 5.914040 2.810359 2.204285 2.965980 1.104055 4.328390 3.408792 3.750863 4.871185 3.879662 3.097176 3.329984 0.000000 2.788737 2.793683 4.220408 4.462982 2.120058 4.057958 2.319641 4.209861 5.595942 5.454541 3.886814 8.767893 2.790070 3.134291 2.201491 3.555594 1.108751 4.135006 6.146765 7.574988 2.718925 2.682624 3.113177 4.507694 0.000000 3.697871 3.452388 3.986313 5.192843 2.044883 4.658884 3.878444 5.449603 6.749102 7.021577 4.689458 10.125302 2.876670 3.969936 2.181498 4.427326 1.107388 5.683005 7.523757 8.939317 2.598088 3.911897 2.509211 5.104704 1.803245 0.000000 6.527788 3.891675 0.987396 3.528594 5.172675 7.887680 6.490157 5.275575 6.025942 7.458691 6.561261 9.501422 2.048926 3.258694 2.916593 3.842047 4.053803 6.295438 7.261020 8.451949 2.345247 4.124064 2.735045 3.658307 4.598807 3.971541 0.000000 6.841195 3.920202 2.111400 0.996453 6.208963 8.418173 6.227315 3.771034 4.235965 5.690084 6.709739 7.376356 2.516023 1.975760 3.823566 2.822429 4.982324 4.797604 5.345690 6.396103 3.033323 2.848882 4.328327 2.641760 4.948978 5.371942 2.915509 0.000000 3.390911 3.094570 5.507252 4.347932 4.382910 4.767500 2.197949 2.194789 3.328345 2.173369 3.464173 5.714498 4.381312 3.367576 4.040882 2.965169 4.044360 1.088730 3.221328 4.563195 4.875413 2.761819 5.002236 3.968278 3.384972 5.067189 6.333799 5.137418 0.000000 2.328286 1.957266 5.103786 5.482580 2.924367 3.591922 2.992339 3.124231 3.988770 4.189086 1.037533 6.757665 4.334729 4.204495 3.092382 3.054107 3.394408 3.300716 4.486870 5.686917 5.133269 4.322473 3.392780 3.601180 3.661314 4.423190 5.712921 5.788192 3.216640 0.000000 2.348393 3.639478 6.666851 7.236886 3.300122 2.759938 3.627235 4.799300 5.541100 5.389477 1.027774 7.814719 5.879382 5.915647 4.461784 4.832864 4.357230 4.712554 5.813268 6.852940 6.562515 5.932654 4.549779 5.333485 4.692525 5.239995 7.147421 7.537276 4.471618 1.780054 0.000000 C8H11N5O6S 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 0 294.1804999999999 AuxInfo=1/0/N:20,17,18,15,19,13,14,16,12,11,10,9,8,3,4,6,7,5,2,1/E:(16,17)/CRV:1.2,3.3,5.3,9.1,11.2,12.2,16.1,17.1/rA:31SOOOOO1O1NN2N2NN1CCCCCC3C3C2HHHHHHHHHHH/rB:;;;s1;s1;s1;;s8;;s1;;s3;s4s13;s2s13;s2s8s14;s5s15;s8s10;s9s10;s12s19;s13;s14;s15;s16;s17;s17;s3;s4;s18;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3799482 0.2318554 0.1585993 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9366 LenP2D= 29953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.26D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1432.40808248698 -1431.97223358299 0.435848903990 -1432.27775540004 -0.305521817043 -1431.27709583982 1.000659560219 -1432.90565430729 -1.628558467470 -1432.82972875588 0.075925551410 -1432.93558200600 -0.105853250119 -1433.03947049074 -0.103888484740 -1433.03894620366 0.000524287074 -1433.03996120532 -0.001015001658 -1433.04000489770 -0.000043692385 -1433.04001212065 -0.000007222944 -1433.04020841274 -0.000196292093 -1433.04020684676 0.000001565985 -1433.04020901451 -0.000002167755 -1433.04020901570 -0.000000001186 -1433.04020912075 -0.000000105055 -1433.04020912775 -0.000000007001 -1433.04020912911 -0.000000001361 -1433.04020912921 -0.000000000094 -1433.04020912922 -0.000000000016 -1433.04020912921 0.000000000018 -1433.04020913 22 1.427591369335e+03 -6.996643910822e+03 2.321635827899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035388. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.24D-14 1.04D-09 XBig12= 3.84D+02 6.50D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 3.32D+02 3.85D+00. 93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 2.35D+00 1.54D-01. 93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 3.24D-03 5.42D-03. 86 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 7.37D-07 8.40D-05. 18 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 7.54D-11 8.96D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 1.40D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 9.37D-15 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.129 19.043 172.765 8.010 -1.733 114.063 397.534 40.236 333.916 7.732 -16.465 251.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2431.400S Wed Jul 5 01:41:24 2017 -88.35801 -18.83288 -18.82904 -18.82866 -18.81606 -18.81504 -18.79873 -14.12296 -14.07273 -14.06567 -14.03390 -14.03137 -10.04098 -10.01979 -10.01145 -10.00915 -10.00649 -9.99624 -9.99468 -9.96382 -7.94731 -5.96707 -5.96603 -5.96454 -1.03972 -1.03658 -1.01278 -0.99049 -0.96996 -0.95040 -0.93521 -0.87090 -0.86601 -0.84783 -0.81192 -0.76681 -0.73617 -0.68208 -0.64990 -0.63855 -0.61848 -0.59216 -0.57399 -0.54803 -0.53714 -0.52678 -0.52044 -0.50915 -0.49592 -0.48361 -0.47229 -0.46200 -0.45338 -0.44222 -0.43285 -0.43088 -0.41833 -0.41716 -0.39996 -0.36983 -0.36714 -0.35292 -0.33990 -0.31958 -0.31549 -0.31339 -0.30888 -0.30676 -0.30264 -0.29818 -0.29385 -0.29266 -0.28864 -0.28487 -0.28025 -0.26797 -0.26134 -0.25463 -0.24817 -0.15772 -0.09545 -0.08332 -0.05956 -0.04325 -0.03469 -0.02977 -0.01418 -0.00608 0.01922 0.02920 0.05181 0.05803 0.06086 0.06336 0.07590 0.07711 0.08459 0.09641 0.10103 0.10487 0.11430 0.12832 0.13111 0.13460 0.15236 0.15308 0.16111 0.17841 0.18742 0.19382 0.20332 0.22734 0.23315 0.24174 0.25368 0.26930 0.28172 0.28666 0.29136 0.29720 0.30334 0.30981 0.32583 0.32924 0.33341 0.34399 0.35429 0.36305 0.37074 0.38137 0.38592 0.40162 0.40400 0.40816 0.41433 0.42878 0.43673 0.44448 0.45149 0.45910 0.47013 0.47713 0.48489 0.50167 0.51851 0.53259 0.55421 0.55700 0.57216 0.58087 0.59882 0.60367 0.61691 0.62920 0.63551 0.64031 0.64576 0.66816 0.69747 0.71832 0.72268 0.73930 0.74854 0.75079 0.76611 0.77187 0.80073 0.80553 0.82563 0.84715 0.85691 0.86684 0.87038 0.88821 0.90205 0.91367 0.92324 0.94876 0.95563 0.96478 0.98234 0.99613 1.01545 1.02246 1.03985 1.04717 1.06231 1.09279 1.11135 1.11932 1.12676 1.17991 1.20249 1.26069 1.28901 1.32149 1.35584 1.37093 1.40508 1.41752 1.43591 1.48036 1.65719 1.67213 1.73992 1.78208 4.98845 4.99186 5.04773 7.16426 22.33969 22.35683 22.44568 22.45786 22.51266 22.57616 22.58410 22.63553 31.35647 31.38846 31.46380 31.47934 31.49902 41.36014 41.38639 41.44742 41.47258 41.49101 41.51944 191.37063 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 S O O O O O O N N N N N C C C C C C C C H H H H H H H H H H H 1.172650 -0.350992 -0.480915 -0.413631 -0.371974 -0.483743 -0.526779 -0.125714 -0.045868 -0.092596 -0.720392 -0.006479 -0.193162 -0.158415 -0.006383 -0.014138 -0.357165 -0.176136 0.037073 -0.112580 0.251642 0.284501 0.262434 0.283995 0.260534 0.244836 0.372819 0.372449 0.342530 0.393388 0.358211 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 S O O O O O O N N N N N C C C C C C C C 1.172650 -0.350992 -0.108096 -0.041182 -0.371974 -0.483743 -0.526779 -0.125714 -0.045868 -0.092596 0.031207 -0.006479 0.058480 0.126086 0.256052 0.269857 0.148206 0.166394 0.037073 -0.112580 0.00000 2.92537976e+00 3.33870243e+00 -1.06482418e+00 2.07128595e+02 1.90429625e+01 1.72764711e+02 8.00995747e+00 -1.73314334e+00 1.14062876e+02 -7.9855 -0.0002 0.0010 0.0020 7.4485 10.6210 24.3739 40.2855 65.0498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2458 40.1527 65.0393 74.4154 79.6597 96.0435 105.0356 133.8298 156.2749 165.3308 180.6770 211.4329 224.2785 239.1652 244.4755 264.5228 267.4787 286.0798 312.7637 335.5238 345.2744 356.9831 368.0751 411.5365 431.5706 475.5192 487.3843 505.8924 518.9140 554.0954 563.4843 572.6930 600.8443 620.5450 644.5004 693.6156 736.1451 768.7328 800.9306 824.0066 855.8927 876.2321 879.5552 932.0047 935.2797 953.2539 958.2940 967.3155 996.3668 1002.0534 1035.8981 1059.4092 1064.6373 1089.0390 1127.6088 1144.9356 1162.9715 1212.6319 1221.4426 1227.9503 1239.1371 1248.1158 1256.2155 1276.0559 1296.0273 1319.3520 1347.6157 1355.2085 1367.1315 1372.6226 1391.6982 1399.5903 1423.9887 1431.3526 1523.6281 2214.4876 2978.3450 3022.9525 3034.4033 3052.0060 3055.3822 3069.8745 3214.4392 3306.0378 3486.5499 3554.0931 3612.2481 8.2678 7.7860 7.2112 9.8908 6.0645 8.1454 8.7758 9.1275 7.0114 8.8598 9.3942 4.4701 4.6770 1.7816 4.8178 5.3342 2.6258 4.1341 3.9607 8.1890 8.5648 2.8715 2.3541 4.1201 4.2382 4.4139 7.8659 1.8168 1.8627 5.8540 2.8886 6.2863 6.9315 5.9504 4.6406 4.6632 11.5069 2.6169 4.1974 4.2276 1.5458 3.0143 3.3708 6.1087 7.2999 7.4558 5.2285 2.4871 3.6310 4.4702 2.6720 3.3064 3.6049 3.3388 3.2973 1.4486 1.3382 1.7184 1.4892 1.1489 1.4054 5.1474 1.3172 1.3849 1.3674 1.4553 2.9769 1.2424 1.4731 1.3048 4.8070 1.5078 4.7353 1.1008 1.0796 12.6072 1.0578 1.0874 1.0918 1.0988 1.0862 1.0872 1.1035 1.0498 1.0646 1.0963 1.0673 0.0029 0.0074 0.0180 0.0323 0.0227 0.0443 0.0570 0.0963 0.1009 0.1427 0.1807 0.1177 0.1386 0.0600 0.1697 0.2199 0.1107 0.1993 0.2283 0.5432 0.6016 0.2156 0.1879 0.4111 0.4651 0.5880 1.1009 0.2739 0.2955 1.0589 0.5404 1.2148 1.4744 1.3500 1.1357 1.3218 3.6740 0.9112 1.5864 1.6912 0.6672 1.3636 1.5364 3.1264 3.7623 3.9918 2.8289 1.3712 2.1238 2.6446 1.6894 2.1864 2.4074 2.3331 2.4702 1.1188 1.0664 1.4888 1.3090 1.0207 1.2714 4.7245 1.2247 1.3286 1.3532 1.4926 3.1852 1.3444 1.6222 1.4484 5.4855 1.7402 5.6573 1.3287 1.4766 36.4263 5.5285 5.8546 5.9232 6.0305 5.9745 6.0367 6.7181 6.7601 7.6245 8.1591 8.2056 0.5350 2.5262 1.1773 2.5369 2.1228 7.0918 1.7767 5.7734 1.3487 0.6023 1.5232 23.0399 22.2259 55.5269 32.8170 1.8135 47.7698 2.3951 6.8513 4.3319 14.9237 18.4350 61.2506 1.2585 4.2477 79.2343 9.8652 83.1511 67.3655 43.9245 171.2153 1.2879 6.7226 11.2576 5.8496 39.9979 7.6766 3.7116 33.7108 32.2862 63.1733 28.0045 107.5987 143.1455 49.4826 1.4346 143.6195 50.8799 20.5967 29.3815 34.6070 116.8981 28.8193 20.7493 8.7793 85.6901 26.4516 93.2977 16.0231 2.3150 22.7794 38.3598 14.1554 21.7691 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