Gaussian 09 GINC-KIMIK2020 CBGUSER 000234630 EM64L-G09RevD.01 18-Dec-2017 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 276.2066999999999 0 1 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s9s13;s10s13;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27062.inp" -scrdir="/scratch/" chk=000234630.chk nprocshared=4 mem=7GB #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 000234630 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 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 (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 1 1 1 1 2 2 2 2 7 8 9 9 10 10 13 13 13 13 14 14 15 15 16 16 16 17 17 17 3 4 9 16 5 6 10 17 11 12 11 14 12 15 14 15 18 19 20 21 22 23 24 25 26 27 28 29 1.4435 1.4329 1.7702 1.7347 1.4435 1.4329 1.7702 1.7347 1.1943 1.1943 1.3393 1.4947 1.3393 1.4947 1.5353 1.5353 1.1096 1.1096 1.1162 1.1221 1.1221 1.1162 1.1014 1.1047 1.103 1.1014 1.1047 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 5 5 5 6 6 10 1 1 11 2 2 12 7 8 14 14 14 15 15 18 9 9 9 13 13 20 10 10 10 13 13 22 1 1 1 24 24 25 2 2 2 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 12 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 4 9 16 9 16 16 6 10 17 10 17 17 11 14 14 12 15 15 9 10 15 18 19 18 19 19 13 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.3645 104.5504 109.3161 106.9662 110.2857 103.9334 120.3652 104.5505 109.3156 106.9661 110.2859 103.9329 116.1426 119.7926 123.9465 116.1417 119.7939 123.9461 120.3186 120.3184 113.7304 110.269 109.0057 109.0064 110.2686 104.1278 112.016 108.4517 109.6035 109.71 111.3236 105.4917 112.0157 109.6025 108.4522 111.3242 109.7094 105.4925 114.0496 113.8989 112.6303 105.3695 105.1321 104.8748 114.0494 113.899 112.6301 105.3697 105.132 104.8749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 16 16 3 3 3 4 4 4 9 9 9 5 5 6 6 17 17 5 5 5 6 6 6 10 10 10 1 14 1 1 1 11 11 11 2 15 2 2 2 12 12 12 15 15 15 18 18 18 19 19 19 14 14 14 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 14 14 14 14 14 14 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 14 11 14 11 14 24 25 26 24 25 26 24 25 26 12 15 12 15 12 15 27 28 29 27 28 29 27 28 29 7 7 13 20 21 13 20 21 8 8 13 22 23 13 22 23 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 -146.1218 37.6776 85.1813 -91.0193 -31.5083 152.291 49.4613 170.4722 -70.2575 -176.0611 -55.0501 64.2201 -61.7156 59.2954 178.5656 -146.1234 37.675 85.1788 -91.0227 -31.5107 152.2878 49.4639 170.4751 -70.2547 -176.0578 -55.0466 64.2237 -61.7127 59.2985 178.5688 -177.5614 -1.5364 -92.7277 146.0461 31.3545 91.3843 -29.842 -144.5335 -177.5626 -1.5364 -92.7155 31.3665 146.0588 91.3954 -144.5225 -29.8302 96.0228 -143.4794 -27.0933 -26.7685 93.7293 -149.8845 -140.4968 -19.999 96.3872 96.0318 -27.0832 -143.4703 -140.4868 96.3982 -19.9889 -26.7583 -149.8733 93.7396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7878 LenP2D= 24634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.09D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00324 0.00436 0.00523 0.00631 0.00710 0.00862 0.01114 0.01234 0.01396 0.02333 0.03280 0.03710 0.04686 0.04995 0.05320 0.05521 0.05781 0.06825 0.06890 0.07025 0.07128 0.08469 0.08612 0.08706 0.08899 0.09410 0.09482 0.09730 0.11070 0.11954 0.12125 0.12650 0.12958 0.13596 0.15745 0.15899 0.16000 0.16002 0.16005 0.16703 0.17542 0.18954 0.21868 0.23731 0.23798 0.24891 0.25001 0.25120 0.25576 0.26089 0.28129 0.28558 0.28719 0.29103 0.30812 0.31475 0.31545 0.31931 0.32001 0.32037 0.32511 0.32601 0.32644 0.33131 0.33163 0.33358 0.33446 0.33511 0.33529 0.34384 0.35753 0.43385 0.45270 0.52002 0.57440 0.98915 1.00512 1.03992 1.04556 1.07754 RFO step: Lambda=-1.95090797D-07. 1 2 3 0.00153953 0.00000114 0.00000000 0.00000087 0.00000030 0.00000030 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 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 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 3.06542 3.05058 3.68439 3.60668 3.06545 3.05051 3.68463 3.60649 2.43369 2.43364 2.62110 2.80903 2.62127 2.80904 2.92795 2.92792 2.08794 2.08793 2.09040 2.09183 2.09173 2.09041 2.07228 2.07150 2.07865 2.07230 2.07147 2.07863 2.11333 1.83673 1.90661 1.90299 1.91384 1.75516 2.11336 1.83645 1.90655 1.90378 1.91367 1.75476 1.99416 2.10159 2.18343 1.99348 2.10275 2.18290 1.97525 1.97521 1.99567 1.90829 1.89640 1.89661 1.90839 1.85321 1.96077 1.85432 1.88024 1.91804 1.94786 1.89922 1.96096 1.88084 1.85372 1.94779 1.91803 1.89910 1.86105 1.86223 1.81281 1.96150 1.97323 1.97873 1.86096 1.86222 1.81277 1.96157 1.97314 1.97888 -2.14079 1.09205 1.85075 -1.19959 -0.16041 3.07243 0.91430 3.01398 -1.17406 -3.01518 -0.91551 1.17964 -1.01219 1.08749 -3.10055 -2.14441 1.08899 1.84674 -1.20304 -0.16434 3.06906 0.91282 3.01252 -1.17536 -3.01680 -0.91710 1.17820 -1.01316 1.08653 -3.10135 -3.10798 -0.06259 -1.82495 2.36038 0.32743 1.41837 -0.67949 -2.71244 -3.10697 -0.06207 -1.82080 0.33203 2.36482 1.42313 -2.70723 -0.67443 1.40099 -2.82165 -0.71304 -0.72968 1.33086 -2.84371 -2.74518 -0.68463 1.42398 1.40878 -0.70610 -2.81451 -2.73737 1.43094 -0.67746 -0.72170 -2.83658 1.33820 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00019 0.00020 -0.00005 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00011 -0.00011 -0.00006 0.00000 -0.00005 -0.00004 0.00002 0.00004 0.00001 0.00000 -0.00006 0.00002 0.00002 -0.00007 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00005 0.00001 0.00007 -0.00008 0.00004 0.00002 -0.00004 0.00004 0.00005 -0.00009 0.00001 0.00003 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00004 -0.00006 -0.00001 -0.00009 0.00016 -0.00013 0.00005 0.00006 -0.00004 0.00014 -0.00002 0.00000 0.00004 -0.00012 -0.00003 0.00008 -0.00008 -0.00003 -0.00005 0.00006 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00021 0.00020 0.00032 0.00031 0.00030 0.00029 -0.00015 -0.00014 -0.00015 -0.00013 -0.00012 -0.00013 -0.00019 -0.00018 -0.00019 -0.00039 -0.00084 -0.00032 -0.00076 -0.00031 -0.00076 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00013 -0.00020 -0.00019 -0.00021 0.00007 0.00008 0.00014 0.00003 0.00008 0.00014 0.00003 0.00008 -0.00054 -0.00008 -0.00010 -0.00016 -0.00020 -0.00059 -0.00066 -0.00070 0.00071 0.00079 0.00070 0.00059 0.00067 0.00058 0.00063 0.00071 0.00062 -0.00019 -0.00010 -0.00013 0.00000 0.00008 0.00006 0.00000 0.00009 0.00006 0.00007 0.00005 -0.00011 0.00012 0.00007 0.00005 -0.00009 0.00012 0.00020 0.00020 -0.00029 -0.00001 -0.00025 -0.00002 -0.00007 -0.00009 -0.00001 0.00001 0.00010 -0.00001 -0.00002 0.00010 0.00001 0.00005 -0.00002 0.00001 0.00005 -0.00003 0.00008 -0.00003 -0.00001 0.00000 -0.00003 -0.00004 0.00008 -0.00001 -0.00001 0.00002 -0.00005 -0.00006 -0.00002 -0.00016 0.00013 -0.00002 -0.00015 0.00013 -0.00009 0.00009 0.00011 -0.00017 0.00009 0.00010 -0.00019 0.00006 -0.00011 0.00001 0.00009 -0.00008 0.00012 -0.00003 -0.00021 0.00008 0.00007 0.00019 -0.00008 -0.00004 0.00000 -0.00018 -0.00007 0.00001 0.00012 0.00008 -0.00003 -0.00016 -0.00005 0.00002 0.00010 0.00009 0.00032 0.00097 0.00023 0.00089 0.00028 0.00093 0.00142 0.00135 0.00133 0.00150 0.00143 0.00141 0.00148 0.00140 0.00138 -0.00016 0.00032 -0.00027 0.00021 -0.00019 0.00028 0.00139 0.00131 0.00131 0.00145 0.00137 0.00137 0.00143 0.00135 0.00135 0.00118 0.00047 -0.00029 -0.00013 -0.00014 0.00045 0.00061 0.00060 -0.00017 -0.00069 -0.00058 -0.00043 -0.00040 -0.00004 0.00011 0.00014 -0.00001 -0.00012 -0.00013 -0.00008 -0.00019 -0.00021 -0.00012 -0.00022 -0.00024 -0.00009 -0.00017 -0.00018 -0.00016 -0.00024 -0.00026 -0.00014 -0.00022 -0.00024 0.00008 0.00005 -0.00009 0.00014 0.00008 0.00005 -0.00006 0.00014 0.00009 0.00010 -0.00034 -0.00002 -0.00030 -0.00006 -0.00005 -0.00005 0.00000 0.00001 0.00004 0.00001 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00006 -0.00007 0.00001 -0.00003 0.00004 0.00003 0.00004 -0.00007 -0.00004 -0.00002 -0.00007 -0.00015 0.00016 -0.00002 -0.00015 0.00016 -0.00016 0.00009 0.00002 -0.00001 -0.00004 0.00014 -0.00014 0.00002 0.00003 -0.00001 0.00008 -0.00004 0.00000 -0.00006 -0.00013 -0.00001 0.00005 0.00014 -0.00002 -0.00003 0.00002 -0.00017 -0.00004 0.00001 0.00009 0.00006 0.00000 -0.00016 -0.00003 0.00001 0.00009 0.00006 0.00053 0.00117 0.00055 0.00120 0.00057 0.00122 0.00128 0.00121 0.00118 0.00138 0.00131 0.00128 0.00129 0.00122 0.00119 -0.00055 -0.00052 -0.00059 -0.00056 -0.00051 -0.00048 0.00127 0.00120 0.00118 0.00133 0.00126 0.00124 0.00123 0.00116 0.00114 0.00125 0.00055 -0.00014 -0.00010 -0.00006 0.00060 0.00064 0.00068 -0.00072 -0.00077 -0.00067 -0.00059 -0.00060 -0.00063 -0.00055 -0.00056 0.00070 0.00068 0.00057 0.00051 0.00048 0.00038 0.00051 0.00049 0.00038 -0.00027 -0.00027 -0.00031 -0.00016 -0.00016 -0.00020 -0.00014 -0.00013 -0.00018 3.06550 3.05063 3.68430 3.60683 3.06552 3.05056 3.68457 3.60663 2.43378 2.43374 2.62075 2.80902 2.62097 2.80898 2.92789 2.92788 2.08794 2.08794 2.09044 2.09184 2.09173 2.09044 2.07228 2.07153 2.07863 2.07230 2.07149 2.07862 2.11335 1.83671 1.90666 1.90292 1.91385 1.75514 2.11341 1.83648 1.90659 1.90371 1.91364 1.75474 1.99408 2.10144 2.18360 1.99346 2.10260 2.18307 1.97509 1.97529 1.99569 1.90827 1.89636 1.89675 1.90825 1.85323 1.96080 1.85431 1.88033 1.91800 1.94786 1.89916 1.96083 1.88083 1.85377 1.94793 1.91801 1.89907 1.86107 1.86206 1.81277 1.96152 1.97333 1.97879 1.86096 1.86206 1.81274 1.96158 1.97323 1.97893 -2.14026 1.09323 1.85130 -1.19840 -0.15984 3.07365 0.91558 3.01519 -1.17288 -3.01381 -0.91420 1.18092 -1.01090 1.08870 -3.09936 -2.14496 1.08846 1.84616 -1.20360 -0.16485 3.06858 0.91410 3.01372 -1.17418 -3.01546 -0.91584 1.17945 -1.01193 1.08770 -3.10021 -3.10672 -0.06204 -1.82509 2.36028 0.32737 1.41896 -0.67886 -2.71177 -3.10769 -0.06283 -1.82147 0.33144 2.36422 1.42250 -2.70778 -0.67499 1.40169 -2.82098 -0.71246 -0.72918 1.33134 -2.84333 -2.74467 -0.68415 1.42437 1.40850 -0.70637 -2.81482 -2.73753 1.43078 -0.67767 -0.72184 -2.83671 1.33802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000029 0.006207 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.586896e-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 1 1 1 1 2 2 2 2 7 8 9 9 10 10 13 13 13 13 14 14 15 15 16 16 16 17 17 17 3 4 9 16 5 6 10 17 11 12 11 14 12 15 14 15 18 19 20 21 22 23 24 25 26 27 28 29 1.6222 1.6143 1.9497 1.9086 1.6222 1.6143 1.9498 1.9085 1.2879 1.2878 1.387 1.4865 1.3871 1.4865 1.5494 1.5494 1.1049 1.1049 1.1062 1.1069 1.1069 1.1062 1.0966 1.0962 1.1 1.0966 1.0962 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 5 5 5 6 6 10 1 1 11 2 2 12 7 8 14 14 14 15 15 18 9 9 9 13 13 20 10 10 10 13 13 22 1 1 1 24 24 25 2 2 2 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 12 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 4 9 16 9 16 16 6 10 17 10 17 17 11 14 14 12 15 15 9 10 15 18 19 18 19 19 13 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 121.0846 105.2366 109.2405 109.0332 109.6548 100.5635 121.0868 105.2208 109.2373 109.0786 109.6454 100.5403 114.2568 120.4122 125.1016 114.2182 120.4786 125.0712 113.1734 113.171 114.3436 109.3367 108.6557 108.6676 109.3426 106.1809 112.3437 106.2449 107.73 109.8959 111.6043 108.8172 112.3545 107.7642 106.2105 111.6001 109.8949 108.8103 106.6305 106.6977 103.8662 112.3859 113.058 113.3727 106.6251 106.6973 103.8641 112.3896 113.0524 113.3814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 4 4 16 16 3 3 3 4 4 4 9 9 9 5 5 6 6 17 17 5 5 5 6 6 6 10 10 10 1 14 1 1 1 11 11 11 2 15 2 2 2 12 12 12 15 15 15 18 18 18 19 19 19 14 14 14 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 11 11 14 14 14 14 14 14 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 14 11 14 11 14 24 25 26 24 25 26 24 25 26 12 15 12 15 12 15 27 28 29 27 28 29 27 28 29 7 7 13 20 21 13 20 21 8 8 13 22 23 13 22 23 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 -122.6582 62.5701 106.0401 -68.7317 -9.1911 176.0372 52.3856 172.6881 -67.2686 -172.7573 -52.4548 67.5886 -57.9942 62.3083 -177.6483 -122.8659 62.3943 105.8104 -68.9294 -9.4161 175.8441 52.301 172.6047 -67.3433 -172.8496 -52.5459 67.5061 -58.05 62.2538 -177.6943 -178.074 -3.586 -104.5617 135.2397 18.7603 81.2665 -38.9321 -155.4115 -178.0163 -3.5562 -104.3242 19.0237 135.4943 81.5393 -155.1128 -38.6422 80.2706 -161.6689 -40.854 -41.8079 76.2526 -162.9325 -157.2871 -39.2267 81.5883 80.717 -40.4566 -161.2593 -156.8395 81.9869 -38.8158 -41.3505 -162.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s9s13;s10s13;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.401915 0.000000 1.443483 4.540533 0.000000 1.432942 5.835135 2.495625 0.000000 4.540622 1.443484 4.003729 4.744409 0.000000 5.835024 1.432941 4.744209 6.238026 2.495633 0.000000 3.777813 6.637497 4.689456 4.344852 5.714384 7.704769 0.000000 6.637522 3.777815 5.714390 7.704870 4.689468 4.344838 6.811448 0.000000 1.770204 5.103909 2.549743 2.582120 4.176922 5.934378 2.198845 5.934660 0.000000 5.103913 1.770212 4.176888 5.934473 2.549752 2.582124 5.934598 2.198847 4.588597 0.000000 2.648853 6.333730 3.687977 3.281279 5.386082 7.237626 1.194315 6.788979 1.339269 5.704794 0.000000 6.333746 2.648850 5.386047 7.237732 3.687987 3.281250 6.788997 1.194318 5.704851 1.339271 6.704095 0.000000 3.646240 3.646133 3.335280 4.660540 3.335098 4.660472 3.488392 3.488555 2.512295 2.512292 3.358299 3.358385 0.000000 2.827902 3.883847 3.005734 3.495008 2.995308 4.930993 2.784847 4.882026 1.494691 3.415768 2.502682 4.507614 1.535275 0.000000 3.883859 2.827923 2.995380 4.931073 3.005752 3.495056 4.881809 2.784838 3.415684 1.494687 4.507434 2.502677 1.535280 2.571242 0.000000 1.734706 6.943827 2.597961 2.605023 6.201597 7.314980 4.077021 7.546912 2.760739 6.370535 2.923340 7.474873 4.660592 4.119769 4.973918 0.000000 6.943888 1.734707 6.201543 7.315161 2.597955 2.605025 7.546997 4.077008 6.370617 2.760736 7.474956 2.923333 4.660473 4.973995 4.119758 8.493993 0.000000 3.720418 4.679196 3.534425 4.915166 4.415605 5.585242 3.176690 3.827283 2.564835 3.361643 3.077035 4.013933 1.109636 2.183737 2.167491 4.320494 5.698654 0.000000 4.679278 3.720123 4.415730 5.585239 3.533980 4.914953 3.827256 3.177034 3.361686 2.564782 4.013953 3.077177 1.109636 2.167478 2.183737 5.698825 4.320166 1.750333 0.000000 3.690367 4.379223 4.078408 4.122373 3.394890 5.593130 2.496439 5.352327 2.129794 4.027663 2.655760 4.974479 2.181468 1.116175 3.442657 4.890464 5.142854 2.757198 2.302144 0.000000 2.875821 3.164584 2.846071 3.243460 2.057883 4.141217 3.756575 5.052754 2.149110 3.194217 3.335282 4.433751 2.206605 1.122110 2.647962 4.463176 4.372901 3.078449 2.783684 1.781585 0.000000 3.164554 2.875893 2.057872 4.141306 2.846214 3.243509 5.052554 3.756495 3.194106 2.149094 4.433569 3.335230 2.206617 2.647930 1.122111 4.372753 4.463229 2.783779 3.078420 3.686863 2.431356 0.000000 4.379211 3.690445 3.395026 5.593190 4.078462 4.122543 5.351938 2.496337 4.027492 2.129800 4.974151 2.655716 2.181466 3.442613 1.116178 5.142711 4.890467 2.302123 2.757263 4.310286 3.686870 1.781598 0.000000 2.404060 7.048083 2.857848 3.563666 6.480334 7.428725 4.117060 7.087190 3.022739 6.210389 3.102826 7.181864 4.446815 4.261100 4.737556 1.101393 8.567703 3.887699 5.465611 5.064270 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74091 1.22758 0.97442 1.00745 1.17138 0.32475 1.80024 1.79851 1.80063 0.20799 0.20894 0.20747 0.75861 0.72455 0.75674 0.41930 0.38619 0.23330 0.74091 1.22758 0.97442 1.00745 1.17139 0.32475 1.80017 1.79860 1.80061 0.20802 0.20890 0.20748 0.75763 0.72575 0.75652 0.42039 0.38395 0.23445 1.13251 0.85908 0.95443 1.02713 1.19096 1.22314 1.00632 0.43495 0.45063 0.28809 1.13255 0.85900 0.96250 1.01863 1.24417 1.08017 1.08492 0.45406 0.32477 0.34139 1.13251 0.85908 0.95443 1.02712 1.19086 1.22391 1.00564 0.43572 0.45035 0.28761 1.13255 0.85900 0.96250 1.01862 1.24345 1.07916 1.08665 0.45407 0.32352 0.34264 1.13257 0.85897 0.98511 0.89746 1.32617 0.99280 1.04071 0.40425 0.23493 0.32468 1.13257 0.85897 0.98511 0.89746 1.32247 0.99631 1.04091 0.39998 0.23993 0.32397 1.15951 0.83063 0.84379 0.76178 0.94811 0.98526 1.07860 0.21052 0.22733 0.34776 1.15951 0.83063 0.84379 0.76178 0.94712 0.98764 1.07721 0.21242 0.22737 0.34577 1.16011 0.82994 0.94001 0.76459 1.13480 0.86515 0.81097 0.21566 0.04437 0.14562 1.16011 0.82994 0.94001 0.76458 1.13976 0.85990 0.81125 0.21413 0.04734 0.14417 1.17429 0.81426 0.72957 0.59816 0.93793 0.88251 0.84648 0.21010 0.09245 0.02486 1.17431 0.81424 0.73083 0.66718 0.73718 0.96886 0.92839 0.06045 0.20250 0.13289 1.17431 0.81424 0.73083 0.66718 0.73471 0.97080 0.92891 0.05711 0.20487 0.13390 1.17404 0.81427 0.73214 0.77130 0.84019 0.97492 0.99170 0.09939 0.20244 0.21714 1.17404 0.81427 0.73214 0.77130 0.84237 0.97260 0.99185 0.10232 0.19929 0.21737 0.50887 0.25990 0.50888 0.25992 0.50050 0.23697 0.49220 0.18402 0.49220 0.18401 0.50050 0.23697 0.49559 0.22210 0.49134 0.19824 0.49409 0.20598 0.49559 0.22210 0.49134 0.19824 0.49409 0.20598 0.0234 -1.7381 0.0058 1.7383 -77.9836 -136.5959 -136.2090 0.8559 13.7592 0.1922 38.9459 -19.6664 -19.2795 0.8559 13.7592 0.1922 0.6337 15.3860 0.6247 1.4793 28.0737 0.3330 0.8242 20.2290 -0.1091 -17.3162 -3229.5037 -1349.7114 -1698.8678 -0.4823 851.3776 -18.7519 15.5503 983.6867 13.9457 -1011.0324 -1116.3401 -634.9096 -0.1807 427.3139 -6.2100 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 0 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s9s13;s10s13;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.558791 0.000000 1.622150 3.725484 0.000000 1.614300 4.782706 2.818041 0.000000 3.729846 1.622165 3.475641 3.532985 0.000000 4.779177 1.614262 3.525981 5.169063 2.818051 0.000000 4.003765 6.652162 4.909919 4.855246 5.939814 7.451924 0.000000 6.652759 4.003479 5.936406 7.455788 4.911038 4.854063 6.420179 0.000000 1.949697 4.766248 2.845179 2.908627 3.976414 5.443801 2.233442 5.697415 0.000000 4.765403 1.949823 3.972737 5.445676 2.844999 2.909516 5.694281 2.233468 4.277253 0.000000 2.819068 6.127015 3.855229 3.777877 5.354383 6.747188 1.287852 6.589741 1.387026 5.459393 0.000000 6.127552 2.818661 5.350098 6.751492 3.856272 3.776299 6.590297 1.287827 5.462387 1.387116 6.558051 0.000000 3.933358 3.932081 3.841100 4.871225 3.837270 4.873000 3.267633 3.271871 2.522182 2.522335 3.331988 3.334136 0.000000 2.990845 4.003448 3.468702 3.602358 3.278736 5.041419 2.749795 4.556215 1.486477 3.292111 2.550415 4.306544 1.549403 0.000000 4.001022 2.991930 3.278188 5.039963 3.468094 3.606312 4.546034 2.749173 3.287397 1.486482 4.297594 2.550148 1.549390 2.603915 0.000000 1.908575 6.375049 2.883488 2.884655 5.636228 6.379611 4.214882 8.103612 2.967883 6.405453 2.944246 7.751236 5.204713 4.390635 5.381587 0.000000 6.376375 1.908475 5.631863 6.385596 2.883358 2.884376 8.105184 4.213727 6.407895 2.967407 7.752774 2.943246 5.201755 5.385258 4.390494 8.234052 0.000000 4.213807 4.915157 4.184481 5.359832 4.852148 5.674201 2.756520 3.813226 2.644335 3.424161 3.005178 4.147386 1.104889 2.180625 2.171929 5.109672 6.241528 0.000000 4.914458 4.206358 4.852753 5.668858 4.172563 5.356924 3.815851 2.765610 3.425222 2.641773 4.149589 3.006997 1.104887 2.171784 2.180688 6.244605 5.099721 1.766903 0.000000 3.773005 4.850669 4.500411 4.137304 3.982577 6.030772 2.489338 5.039118 2.086445 4.102445 2.695721 4.908268 2.188803 1.106193 3.526909 4.989662 6.010530 2.627806 2.384522 0.000000 2.912176 3.197555 3.282234 3.152761 2.228746 4.351901 3.769641 4.613716 2.106452 2.983843 3.383168 4.061815 2.211103 1.106949 2.755272 4.625835 4.549149 3.097279 2.679152 1.799701 0.000000 3.192975 2.915421 2.227519 4.349706 3.284483 3.158469 4.600599 3.767885 2.975834 2.106861 4.049273 3.382601 2.210999 2.752795 1.106897 4.542387 4.628061 2.681985 3.096507 3.825362 2.786209 0.000000 4.846978 3.774944 3.982026 6.028556 4.500296 4.143414 5.023558 2.484623 4.095392 2.085998 4.894819 2.693236 2.188781 3.525958 1.106195 6.004428 4.990059 2.382633 2.630807 4.356342 3.827498 1.799582 0.000000 2.458290 6.568992 3.014331 3.772510 6.046294 6.514308 3.982288 7.820705 3.049340 6.319113 2.816940 7.616316 4.981940 4.463508 5.123491 1.096602 8.451726 4.688054 6.052641 5.103250 4.888380 4.319674 5.567462 0.000000 2.458972 7.002962 3.774269 3.020220 6.073327 7.192739 3.942485 8.626307 3.093050 6.998324 2.752170 8.310611 5.539117 4.537267 5.982022 1.096192 8.797010 5.411234 6.500746 4.906395 4.838997 5.266051 6.655988 1.822027 0.000000 2.420506 6.656078 3.090069 3.096090 5.959422 6.442231 5.310457 8.767160 3.911927 6.935707 4.033981 8.311844 6.052444 5.251534 6.023435 1.099972 8.518197 6.035653 7.106199 5.918336 5.321000 5.072153 6.642048 1.832306 1.835284 0.000000 6.571588 2.458130 6.043064 6.521065 3.013467 3.772324 7.824446 3.983263 6.322970 3.049204 7.619984 2.818388 4.977747 5.127810 4.462444 8.453709 1.096614 6.047188 4.676175 5.574741 4.327510 4.889682 5.102222 8.678702 8.905603 8.850033 0.000000 7.002500 2.458864 6.067575 7.197271 3.774069 3.020559 8.625060 3.938884 6.999010 3.091904 8.309292 2.748650 5.536636 5.985525 4.537103 8.794406 1.096175 6.497439 5.403275 6.662300 5.272883 4.840837 4.906912 8.900805 9.434855 9.071963 1.822062 0.000000 6.658265 2.420381 5.955416 6.449495 3.090528 3.095058 8.770162 5.309290 6.938895 3.911575 8.314825 4.032932 6.049591 6.026715 5.251795 8.519260 1.099966 7.104157 6.025057 6.647279 5.077818 5.323933 5.919331 8.849091 9.075699 8.690096 1.832252 1.835356 0.000000 0.5496493 0.2546269 0.1993750 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= 205 205 205 206 207 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7904 LenP2D= 24456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.65D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1661.36080935417 -1661.58134093933 -0.220531585168 -1661.76511145848 -0.183770519150 -1660.07078387780 1.694327580682 -1662.24047238070 -2.169688502897 -1662.32328831494 -0.082815934237 -1662.36099109947 -0.037702784534 -1662.36211709782 -0.001125998347 -1662.36252412283 -0.000407025017 -1662.36254459099 -0.000020468155 -1662.36258127917 -0.000036688180 -1662.36258108558 0.000000193593 -1662.36258136232 -0.000000276747 -1662.36258152128 -0.000000158953 -1662.36258160537 -0.000000084091 -1662.36258161170 -0.000000006331 -1662.36258161199 -0.000000000295 -1662.36258161204 -0.000000000052 -1662.36258161209 -0.000000000049 -1662.36258161209 0.000000000003 -1662.36258161 20 1.660177214714e+03 -7.306662248815e+03 2.291441016737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.20641553e-03 -6.83818126e-01 2.27209261e-03 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 16 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.059598326 -0.111363158 -0.018514312 -0.056535433 -0.112846870 0.019290079 -0.083484258 0.028273287 0.165999675 -0.005928262 0.144654358 -0.141584567 0.082644112 0.029435150 -0.166201191 0.001983998 0.145716350 0.140620017 -0.057719023 -0.093612747 -0.047261712 0.060221151 -0.091700630 0.047883710 -0.053502252 -0.024329985 0.002752008 0.054187879 -0.022885393 -0.002602502 0.092489786 0.076441945 0.026681292 -0.094519813 0.073734602 -0.027179500 0.000152096 -0.011430213 0.000037073 -0.007672320 0.010461166 -0.008660118 0.007380974 0.010741917 0.008586477 0.081110606 -0.030074304 0.006044656 -0.080251928 -0.032312581 -0.005819684 -0.000533802 0.002544135 -0.001821970 0.000453055 0.002597779 0.001808271 0.009824309 0.002545841 0.002347558 0.006022141 -0.009413006 0.000519588 -0.005746864 -0.009594386 -0.000462666 -0.009891302 0.002270153 -0.002372097 -0.010079082 -0.000044368 0.000334635 -0.010622303 0.001761113 -0.002330053 -0.010942420 0.007919634 0.000903858 0.010079328 0.000233885 -0.000349245 0.010564042 0.002068870 0.002310654 0.010717259 0.008207457 -0.000959935 0.166201191 0.055504166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1662.54145428805 -1662.54148708234 -0.000032794285 -1662.54147028771 0.000016794623 -1662.54148780177 -0.000017514059 -1662.54148837929 -0.000000577514 -1662.54148851026 -0.000000130970 -1662.54148852298 -0.000000012721 -1662.54148852619 -0.000000003211 -1662.54148852677 -0.000000000579 -1662.54148852679 -0.000000000026 -1662.54148852680 -0.000000000009 -1662.54148852685 -0.000000000049 -1662.54148853 12 1.656876959455e+03 -7.218892373007e+03 2.250903247090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 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 -88.332501 -88.332446 -18.808945 -18.808891 -18.801154 -18.801098 -18.800246 -18.800160 -14.140527 -14.140466 -14.097348 -14.097277 -9.977688 -9.977613 -9.962833 -9.962762 -9.930275 -7.923437 -7.923378 -5.943161 -5.943103 -5.941934 -5.941876 -5.940528 -5.940468 -1.069263 -1.069173 -1.008618 -1.007703 -0.916066 -0.915992 -0.883160 -0.879632 -0.759981 -0.745455 -0.738455 -0.701780 -0.650249 -0.638818 -0.612768 -0.553190 -0.525888 -0.503131 -0.500283 -0.474224 -0.468886 -0.458576 -0.458256 -0.453056 -0.448844 -0.440689 -0.438562 -0.428039 -0.426071 -0.411878 -0.410801 -0.403386 -0.401259 -0.374394 -0.368321 -0.354247 -0.346031 -0.343244 -0.291105 -0.287619 -0.286929 -0.283587 -0.280677 -0.270784 -0.270018 -0.268389 -0.255659 -0.255427 -0.218512 -0.215759 -0.140360 -0.140061 -0.123872 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5.042802 5.087621 5.108752 7.206625 7.233032 22.460283 22.490073 22.490795 22.569950 22.637329 31.238098 31.247827 31.395429 31.408668 41.374611 41.375334 41.402180 41.410811 41.465955 41.466563 191.424081 191.454537 121.098415 121.098417 29.117001 29.117000 29.118546 29.118545 29.118664 29.118670 22.049327 22.049326 22.045855 22.045874 15.953576 15.953573 15.957627 15.957731 15.957613 18.407201 18.407207 17.469756 17.469761 17.475876 17.475880 17.476588 17.476599 2.457139 2.458862 2.620514 2.632599 2.869028 2.869839 2.287591 2.343790 1.657567 1.900218 1.912482 1.936238 2.241320 2.319958 2.007792 2.124613 2.065639 1.726140 1.592162 2.215348 1.791126 1.653223 1.803526 1.992510 1.579742 1.472417 1.739870 1.355140 1.332505 1.925974 2.005194 1.712254 1.639054 1.801421 2.050890 1.362108 1.633002 1.362282 2.233970 2.113718 2.235709 2.114336 2.181419 2.309756 2.324529 2.288591 2.231292 2.330583 2.546907 2.541962 3.282934 3.283488 2.525898 2.549156 3.021708 3.043344 2.607814 2.582359 2.861347 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57.395623 57.395259 57.399583 57.376383 80.101606 80.099560 80.052663 80.053530 105.857342 105.858006 105.855830 105.853387 105.846191 105.846232 495.208615 495.242050 1.656876959455D+03 PT3970.900S 2017-12-18T12:01:50.000+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 S S O O O O O O N N N N C C C C C H H H H H H H H H H H H 1.251030 1.251042 -0.567225 -0.502166 -0.567228 -0.502165 -0.197671 -0.197680 -0.393273 -0.393244 0.088780 0.088795 -0.310597 -0.416812 -0.416855 -0.817551 -0.817562 0.231222 0.231208 0.262530 0.323779 0.323787 0.262534 0.282310 0.310421 0.299928 0.282312 0.310422 0.299930 0.00000 -18.80110 -18.80025 -18.80016 -14.14053 -14.14047 -14.09735 -14.09728 -9.97769 -9.97761 -9.96283 -9.96276 -9.93027 -7.92344 -7.92338 -5.94316 -5.94310 -5.94193 -5.94188 -5.94053 -5.94047 -1.06926 -1.06917 -1.00862 -1.00770 -0.91607 -0.91599 -0.88316 -0.87963 -0.75998 -0.74545 -0.73845 -0.70178 -0.65025 -0.63882 -0.61277 -0.55319 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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 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 -88.33250 -88.33245 -18.80895 -18.80889 -18.80115 -18.80110 -18.80025 -18.80016 -14.14053 -14.14047 -14.09735 -14.09728 -9.97769 -9.97761 -9.96283 -9.96276 -9.93027 -7.92344 -7.92338 -5.94316 -5.94310 -5.94193 -5.94188 -5.94053 -5.94047 -1.06926 -1.06917 -1.00862 -1.00770 -0.91607 -0.91599 -0.88316 -0.87963 -0.75998 -0.74545 -0.73845 -0.70178 -0.65025 -0.63882 -0.61277 -0.55319 -0.52589 -0.50313 -0.50028 -0.47422 -0.46889 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-0.00612 0.22379 1.16050 0.82963 0.96308 0.83604 1.03312 0.87557 0.78052 0.20860 -0.00575 0.22236 1.17429 0.81426 0.72948 0.60721 0.93971 0.88456 0.83715 0.19488 0.09925 0.02362 1.17432 0.81420 0.73547 0.67026 0.76418 0.94221 0.93052 0.08975 0.15620 0.13222 1.17432 0.81420 0.73544 0.67041 0.75930 0.94689 0.93086 0.08520 0.16021 0.13244 1.17434 0.81416 0.74451 0.79098 0.70281 0.98466 0.99173 0.08623 0.21414 0.21642 1.17434 0.81416 0.74451 0.79095 0.70238 0.98504 0.99182 0.08754 0.21283 0.21645 0.50810 0.24979 0.50812 0.25019 0.50384 0.22131 0.49981 0.20792 0.49982 0.20810 0.50380 0.22128 0.49959 0.21048 0.49886 0.20225 0.49949 0.21737 0.49960 0.21059 0.49886 0.20213 0.49950 0.21740 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 S S O O O O O O N N N N C C C C C H H H H H H H H H H H H 1.046459 1.046669 -0.511504 -0.477914 -0.511795 -0.477784 -0.244627 -0.244688 -0.308208 -0.308085 0.096318 0.096344 -0.304408 -0.409318 -0.409265 -0.719981 -0.720019 0.242100 0.241693 0.274849 0.292275 0.292083 0.274928 0.289935 0.298888 0.283138 0.289814 0.299010 0.283095 0.00000 -2.20310479e-03 2.14086129e-01 -3.18859310e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0056 0.5442 -0.0081 0.5442 -86.2758 -135.1850 -127.2728 0.7121 4.5863 0.1463 29.9687 -18.9405 -11.0283 0.7121 4.5863 0.1463 -2.6587 48.2527 0.5701 3.0506 110.3509 0.7806 1.3447 -4.3436 -1.0661 -37.5262 -3208.1906 -1964.5646 -1229.8969 -1.9357 691.4684 -10.6526 15.6320 762.7882 13.2758 -1008.2068 -879.3402 -612.2195 0.7779 364.8007 -3.8337 0 -1662.5414885 2.984E-9 4.985E-5 22.2810287,-14.0817816,-8.1992471,0.5294516,3.409784,0.1087852 C01 [X(C5H12N4O6S2)] -0.0022031 0.2140861 -0.0031886 @ -0.000030831 -0.000014486 -0.000056005 0.000063414 -0.000019582 0.000016155 0.000016019 -0.000005321 -0.000019598 0.000002954 -0.000008969 0.000006002 -0.000016815 0.000002821 0.000017016 -0.000022307 -0.000013190 0.000003521 -0.000084155 -0.000164812 -0.000063662 0.000045508 -0.000194222 0.000025177 0.000048583 -0.000042379 0.000047903 -0.000026009 0.000004002 -0.000059809 0.000062072 0.000234344 0.000057757 -0.000019852 0.000205033 0.000002738 0.000009700 0.000015496 0.000012857 -0.000037673 0.000021328 0.000015832 0.000026760 0.000026403 0.000004692 0.000016671 0.000014062 -0.000003098 -0.000019901 0.000013396 -0.000003470 0.000011629 -0.000002085 -0.000024990 -0.000015067 0.000009903 0.000011680 -0.000003764 -0.000020712 -0.000009527 -0.000009140 -0.000012036 -0.000003069 -0.000018400 -0.000001833 0.000010974 -0.000001489 -0.000018315 0.000006682 -0.000001800 -0.000015561 -0.000022282 -0.000008430 0.000010264 -0.000020796 -0.000008228 -0.000010073 0.000006817 0.000003798 -0.000014696 0.000025605 0.000008228 0.000010426 0.000019229 0.000008524 -0.000009208 -0.000004333 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s9s13;s10s13;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000234630 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C5H12N4O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2066999999999 0 1 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s9s13;s10s13;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27922.inp" -scrdir="/scratch/" chk=000234630-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234630 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 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 (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| 0.000231 0.000059 0.088360 0.031861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.357314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.5706237191 210 480 210 75 75 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 29 29 29 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 0 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s9s13;s10s13;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.558791 0.000000 1.622151 3.725484 0.000000 1.614299 4.782706 2.818042 0.000000 3.729846 1.622164 3.475641 3.532986 0.000000 4.779177 1.614262 3.525980 5.169063 2.818050 0.000000 4.003766 6.652162 4.909920 4.855246 5.939814 7.451924 0.000000 6.652760 4.003480 5.936406 7.455788 4.911038 4.854063 6.420180 0.000000 1.949697 4.766248 2.845179 2.908627 3.976414 5.443800 2.233443 5.697415 0.000000 4.765404 1.949824 3.972737 5.445676 2.844999 2.909516 5.694281 2.233468 4.277253 0.000000 2.819068 6.127014 3.855229 3.777876 5.354383 6.747188 1.287853 6.589741 1.387026 5.459392 0.000000 6.127553 2.818662 5.350098 6.751492 3.856272 3.776300 6.590298 1.287827 5.462387 1.387117 6.558051 0.000000 3.933358 3.932082 3.841100 4.871225 3.837270 4.873000 3.267633 3.271872 2.522182 2.522335 3.331988 3.334136 0.000000 2.990845 4.003447 3.468702 3.602357 3.278735 5.041419 2.749795 4.556215 1.486477 3.292111 2.550415 4.306544 1.549403 0.000000 4.001022 2.991930 3.278188 5.039963 3.468094 3.606311 4.546035 2.749174 3.287397 1.486482 4.297594 2.550149 1.549391 2.603915 0.000000 1.908574 6.375048 2.883488 2.884654 5.636229 6.379611 4.214883 8.103612 2.967883 6.405453 2.944246 7.751236 5.204713 4.390635 5.381587 0.000000 6.376376 1.908475 5.631863 6.385597 2.883358 2.884376 8.105185 4.213727 6.407895 2.967407 7.752774 2.943246 5.201756 5.385258 4.390494 8.234052 0.000000 4.213807 4.915157 4.184481 5.359831 4.852147 5.674200 2.756521 3.813226 2.644335 3.424160 3.005178 4.147386 1.104889 2.180625 2.171929 5.109673 6.241527 0.000000 4.914459 4.206358 4.852754 5.668859 4.172563 5.356924 3.815851 2.765610 3.425223 2.641773 4.149589 3.006997 1.104887 2.171784 2.180689 6.244606 5.099722 1.766903 0.000000 3.773005 4.850669 4.500411 4.137304 3.982578 6.030772 2.489338 5.039118 2.086445 4.102445 2.695720 4.908269 2.188802 1.106193 3.526909 4.989662 6.010530 2.627806 2.384523 0.000000 2.912176 3.197555 3.282234 3.152761 2.228746 4.351901 3.769641 4.613716 2.106451 2.983843 3.383167 4.061816 2.211102 1.106949 2.755272 4.625835 4.549150 3.097278 2.679153 1.799701 0.000000 3.192975 2.915422 2.227519 4.349706 3.284482 3.158468 4.600600 3.767885 2.975833 2.106860 4.049273 3.382601 2.210999 2.752795 1.106896 4.542388 4.628061 2.681985 3.096507 3.825361 2.786208 0.000000 4.846979 3.774944 3.982026 6.028556 4.500296 4.143414 5.023559 2.484623 4.095393 2.085998 4.894819 2.693236 2.188782 3.525959 1.106195 6.004428 4.990059 2.382633 2.630808 4.356342 3.827498 1.799582 0.000000 2.458289 6.568992 3.014330 3.772510 6.046294 6.514307 3.982288 7.820705 3.049339 6.319113 2.816940 7.616316 4.981940 4.463508 5.123491 1.096602 8.451726 4.688054 6.052641 5.103249 4.888379 4.319674 5.567462 0.000000 2.458972 7.002962 3.774270 3.020220 6.073328 7.192739 3.942485 8.626307 3.093050 6.998324 2.752170 8.310611 5.539117 4.537267 5.982022 1.096193 8.797010 5.411234 6.500746 4.906394 4.838996 5.266052 6.655988 1.822028 0.000000 2.420507 6.656078 3.090070 3.096090 5.959423 6.442231 5.310458 8.767160 3.911928 6.935708 4.033982 8.311845 6.052444 5.251534 6.023436 1.099972 8.518197 6.035653 7.106200 5.918336 5.321000 5.072153 6.642049 1.832306 1.835285 0.000000 6.571589 2.458130 6.043064 6.521065 3.013467 3.772325 7.824446 3.983263 6.322970 3.049205 7.619984 2.818389 4.977747 5.127810 4.462444 8.453709 1.096614 6.047188 4.676175 5.574741 4.327510 4.889682 5.102222 8.678702 8.905603 8.850034 0.000000 7.002500 2.458864 6.067575 7.197271 3.774068 3.020559 8.625060 3.938884 6.999009 3.091904 8.309291 2.748650 5.536636 5.985524 4.537102 8.794406 1.096174 6.497438 5.403274 6.662300 5.272883 4.840837 4.906911 8.900805 9.434854 9.071963 1.822063 0.000000 6.658266 2.420381 5.955416 6.449495 3.090527 3.095058 8.770163 5.309291 6.938895 3.911576 8.314825 4.032933 6.049592 6.026715 5.251795 8.519260 1.099967 7.104157 6.025058 6.647279 5.077819 5.323933 5.919332 8.849091 9.075699 8.690096 1.832253 1.835356 0.000000 C5H12N4O6S2 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 0 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s9s13;s10s13;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496493 0.2546269 0.1993750 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= 9045 NPrTT= 44942 LenC2= 7904 LenP2D= 24456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.65D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1661.36159176425 -1661.41300005367 -0.051408289417 -1661.25511801642 0.157882037250 -1657.64901532849 3.606102687931 -1657.64909356009 -0.000078231607 -1659.49901964698 -1.849926086888 -1660.22300621780 -0.723986570819 -1662.09295745722 -1.869951239416 -1658.15291242771 3.940045029507 -1661.91114934955 -3.758236921838 -1660.91699560138 0.994153748172 -1662.48531629558 -1.568320694200 -1662.49031957718 -0.005003281608 -1662.53288703268 -0.042567455493 -1662.53883486167 -0.005947828991 -1662.54109806391 -0.002263202246 -1662.54134071352 -0.000242649607 -1662.54135682776 -0.000016114235 -1662.54136365459 -0.000006826838 -1662.54136616665 -0.000002512057 -1662.54136724855 -0.000001081904 -1662.54136753159 -0.000000283037 -1662.54136758676 -0.000000055173 -1662.54136759801 -0.000000011247 -1662.54136759937 -0.000000001360 -1662.54136759942 -0.000000000048 -1662.54136759950 -0.000000000083 -1662.54136760 27 1.656877346287e+03 -7.218892727279e+03 2.250903389673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138762. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.13D-14 1.11D-09 XBig12= 8.13D+02 1.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 7.05D+02 4.18D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 4.81D+00 2.36D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 7.60D-03 1.05D-02. 76 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 3.00D-06 1.28D-04. 14 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 2.17D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 5.03D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 441 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.382 -0.008 190.325 -2.333 -0.036 122.812 355.991 -0.004 538.519 47.656 -0.299 328.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1914.600S 2017-12-18T12:14:19.000+01:00 -88.33250 -88.33245 -18.80894 -18.80889 -18.80115 -18.80110 -18.80023 -18.80015 -14.14052 -14.14046 -14.09734 -14.09727 -9.97769 -9.97762 -9.96283 -9.96276 -9.93027 -7.92344 -7.92338 -5.94316 -5.94311 -5.94193 -5.94188 -5.94053 -5.94047 -1.06926 -1.06917 -1.00862 -1.00770 -0.91606 -0.91599 -0.88316 -0.87963 -0.75998 -0.74546 -0.73845 -0.70178 -0.65025 -0.63882 -0.61277 -0.55319 -0.52589 -0.50313 -0.50028 -0.47422 -0.46889 -0.45857 -0.45825 -0.45305 -0.44884 -0.44069 -0.43856 -0.42804 -0.42607 -0.41188 -0.41080 -0.40338 -0.40126 -0.37439 -0.36832 -0.35425 -0.34603 -0.34325 -0.29110 -0.28761 -0.28693 -0.28357 -0.28067 -0.27078 -0.27002 -0.26838 -0.25566 -0.25543 -0.21851 -0.21576 -0.14036 -0.14006 -0.12387 -0.12050 -0.07916 -0.07826 -0.04408 -0.04395 -0.00336 0.00286 0.06511 0.06764 0.07249 0.07547 0.09601 0.09825 0.10619 0.11671 0.12348 0.12830 0.12864 0.13624 0.14018 0.15700 0.16687 0.18862 0.19134 0.19969 0.20523 0.21039 0.21109 0.21584 0.21782 0.21935 0.24305 0.24492 0.26194 0.27549 0.29359 0.32463 0.33571 0.34479 0.36800 0.39504 0.41073 0.41526 0.43613 0.43938 0.44542 0.44793 0.46917 0.49673 0.50297 0.50328 0.51457 0.53741 0.55771 0.56759 0.58008 0.58794 0.59819 0.60415 0.61211 0.62828 0.66185 0.67254 0.67537 0.68225 0.68920 0.69695 0.71468 0.73410 0.73851 0.74795 0.75360 0.78527 0.78853 0.82815 0.83144 0.84142 0.86148 0.87848 0.89059 0.91557 0.91890 0.94550 0.96489 0.97982 0.98172 1.01157 1.05186 1.05348 1.05685 1.07154 1.09791 1.12252 1.15965 1.16806 1.19920 1.22205 1.23041 1.27973 1.34154 1.36989 1.40076 1.41368 1.51528 1.53441 1.62756 1.63132 5.01824 5.02729 5.03246 5.04279 5.08765 5.10879 7.20660 7.23301 22.46028 22.49007 22.49079 22.56995 22.63733 31.23810 31.24783 31.39544 31.40868 41.37462 41.37534 41.40219 41.41082 41.46596 41.46657 191.42408 191.45453 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 S S O O O O O O N N N N C C C C C H H H H H H H H H H H H 1.046555 1.046762 -0.511566 -0.477963 -0.511861 -0.477822 -0.244647 -0.244704 -0.308165 -0.308045 0.096308 0.096334 -0.304360 -0.409222 -0.409146 -0.719989 -0.720047 0.242070 0.241663 0.274792 0.292219 0.292018 0.274867 0.289947 0.298892 0.283145 0.289831 0.299021 0.283109 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 S S O O O O O O N N N N C C C C C 1.046555 1.046762 -0.511566 -0.477963 -0.511861 -0.477822 -0.244647 -0.244704 -0.308165 -0.308045 0.096308 0.096334 0.179373 0.157789 0.157740 0.151995 0.151915 0.00000 1.58706116e-03 -2.14237535e-01 1.85602689e-03 1.86381722e+02 -7.91703045e-03 1.90324856e+02 -2.33289951e+00 -3.59049853e-02 1.22811775e+02 -12.3833 -11.2928 -3.6975 -0.0021 -0.0011 -0.0005 14.5939 17.6509 32.9851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2817 17.6483 32.7141 36.2535 43.1823 79.7354 87.5158 93.5834 132.0278 161.8220 162.2331 174.1107 174.2288 199.6490 210.7211 212.6478 227.5231 229.1693 239.6317 265.9233 286.8015 306.8336 310.5679 324.4714 336.7806 339.0791 368.3246 384.9039 397.3353 459.5321 482.8133 567.1883 568.2353 703.5952 714.5402 722.0123 763.3687 821.4912 828.6177 875.1573 885.4773 915.4921 916.4420 978.4949 992.1283 998.1028 1030.3314 1035.1150 1035.7336 1062.9576 1080.9562 1088.5392 1211.9575 1251.4974 1300.0202 1301.1855 1315.6792 1317.7347 1318.6855 1342.4861 1356.3325 1359.5651 1405.8455 1405.8866 1412.3491 1412.3973 1440.2748 1441.8905 1455.1763 2987.6854 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