Gaussian 09 GINC-KIMIK2063 CBGUSER 000233181 EM64L-G09RevD.01 14-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 184.17079999999993 0 1 AuxInfo=1/0/N:10,9,12,11,6,7,13,5,8,4,3,2,1/CRV:3.3,4.3,7.3,9.3/rA:27SOOCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s1s4;s4;s5;s8;s11;s1s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2423.inp" -scrdir="/scratch/" chk=000233181.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233181 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 8 13 4 5 4 7 8 9 6 10 14 7 15 16 17 18 11 19 20 21 22 23 24 12 25 13 26 27 1.7399 1.7388 1.4383 1.4549 1.4369 1.4417 1.491 1.5237 1.5349 1.5207 1.1122 1.5275 1.1029 1.1106 1.106 1.1031 1.3621 1.0937 1.0983 1.0971 1.0985 1.0937 1.0995 1.4449 1.0808 1.3627 1.0809 1.0755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 2 2 2 3 3 8 2 2 2 6 6 10 5 5 5 7 7 15 3 3 3 6 6 17 1 1 4 4 4 4 19 19 20 5 5 5 22 22 23 8 8 12 11 11 13 1 1 12 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 5 7 3 8 9 8 9 9 6 10 14 10 14 14 7 15 16 15 16 16 6 17 18 17 18 18 4 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 12 27 27 92.3294 116.888 115.9009 110.1397 103.0549 111.516 105.5233 111.5002 114.6388 108.9908 103.3309 107.357 113.4319 111.3961 111.8127 109.4341 111.1492 109.2993 111.3959 109.1548 106.3305 110.1395 101.7247 109.0411 112.6367 112.7642 109.9402 117.3437 111.0912 131.5613 112.5041 110.5469 110.6899 107.4487 107.6351 107.8278 110.7743 111.8815 111.0915 108.4596 106.1117 108.3042 112.5459 125.1808 122.271 113.443 121.4874 125.0695 110.5845 121.1793 128.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 8 8 5 5 5 4 4 4 7 7 7 4 4 4 2 2 3 3 9 9 2 2 2 3 3 3 8 8 8 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 1 1 4 4 8 8 25 25 11 11 26 26 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 8 8 13 13 4 4 4 5 5 5 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 4 11 12 27 3 8 9 6 10 14 2 8 9 6 17 18 1 11 1 11 1 11 19 20 21 19 20 21 19 20 21 7 15 16 7 15 16 7 15 16 22 23 24 22 23 24 22 23 24 3 17 18 3 17 18 3 17 18 12 25 12 25 13 26 13 26 1 27 1 27 -179.8885 0.7343 -0.6297 179.5346 -52.0248 -164.2136 72.3215 54.0355 174.9491 -66.7473 52.1169 162.7002 -72.2384 -55.2602 -174.9168 68.9732 1.618 -179.1585 -113.9278 65.2957 122.9875 -57.7891 -59.8747 60.2513 179.6611 63.7034 -176.1706 -56.7608 -176.4864 -56.3604 63.0494 -53.0406 -176.4956 66.4457 -167.5547 68.9903 -48.0685 65.2338 -58.2212 -175.28 60.7522 -178.0963 -56.9215 178.6038 -60.2447 60.9301 -54.4027 66.7487 -172.0764 54.2601 167.0554 -67.7953 177.5693 -69.6354 55.5139 -65.3152 47.4802 172.6294 -0.646 178.8206 -179.9067 -0.4401 0.1755 -179.9246 -179.3089 0.591 0.3791 -179.7998 -179.5166 0.3045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5769 LenP2D= 19335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.45D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00229 0.00471 0.00629 0.01169 0.01331 0.01855 0.01929 0.02115 0.02274 0.02811 0.03473 0.03747 0.04409 0.04506 0.05002 0.05348 0.05619 0.05684 0.05708 0.05814 0.06131 0.06470 0.07790 0.07894 0.08956 0.09132 0.10736 0.11613 0.12745 0.13828 0.14584 0.15660 0.15878 0.15921 0.16000 0.16023 0.16047 0.16128 0.16267 0.16340 0.18019 0.20374 0.21463 0.22801 0.24769 0.25881 0.27193 0.28526 0.29457 0.29885 0.30500 0.30626 0.32418 0.32565 0.32838 0.33088 0.33380 0.33495 0.33777 0.33863 0.33948 0.34167 0.34452 0.34633 0.35657 0.35962 0.36014 0.36292 0.36595 0.37981 0.38449 0.39281 0.49275 0.54053 RFO step: Lambda=-9.95888624D-09. 1 2 3 0.00589248 0.00002848 0.00000000 0.00002162 0.00000016 0.00000016 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 A51 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 3.41206 3.38372 2.79623 2.81633 2.81212 2.79521 2.84547 2.91508 2.91361 2.88877 2.10337 2.90775 2.09339 2.08925 2.08252 2.10033 2.61963 2.08335 2.08304 2.08376 2.08515 2.08888 2.08634 2.72618 2.06451 2.61928 2.06475 2.05755 1.57282 2.01051 1.98313 1.93017 1.83831 1.94405 1.84265 1.93618 1.96789 1.90772 1.83893 1.90042 1.99066 1.90772 1.91580 1.91464 1.91998 1.90291 1.92203 1.91176 1.89226 1.92947 1.81948 1.93076 1.95624 1.93224 1.89260 2.07961 1.93789 2.26406 1.94621 1.91524 1.92061 1.89026 1.88185 1.90891 1.92777 1.92801 1.92368 1.89722 1.88815 1.89816 1.98686 2.14835 2.14797 1.97299 2.15749 2.15270 1.95421 2.07901 2.24984 3.08615 0.00004 0.00217 3.12845 -0.92246 -2.90519 1.23915 0.95620 3.10239 -1.12673 0.92188 2.90186 -1.24425 -0.97745 -3.08280 1.16927 0.69931 -2.50963 -1.34381 1.73043 2.82275 -0.38619 -1.05371 1.04071 -3.14114 1.10449 -3.08428 -0.98293 -3.11613 -1.02171 1.07963 -0.95832 -3.07513 1.13517 -3.01137 1.15500 -0.91788 1.12009 -0.99672 -3.06961 1.02111 3.12069 -1.06439 3.11330 -1.07030 1.02780 -1.02255 1.07703 -3.10805 0.98489 3.00658 -1.16097 3.10047 -1.16103 0.95461 -1.10319 0.91850 3.03414 -0.00219 3.13496 -3.08078 0.05638 0.00395 -3.13665 -3.13321 0.00938 -0.00382 -3.12821 3.13678 0.01239 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00003 0.00025 0.00002 -0.00023 0.00007 0.00001 -0.00012 0.00003 0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00007 0.00007 -0.00005 -0.00014 -0.00004 0.00003 0.00016 0.00003 0.00001 -0.00003 0.00008 -0.00008 0.00004 -0.00001 0.00007 0.00001 -0.00004 0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 0.00003 0.00009 -0.00002 -0.00026 0.00002 0.00029 -0.00014 0.00008 0.00009 -0.00006 -0.00001 0.00003 -0.00009 0.00002 0.00005 0.00000 -0.00002 0.00003 -0.00005 0.00016 -0.00012 0.00001 -0.00007 0.00006 -0.00003 0.00001 0.00003 0.00080 -0.00007 -0.00004 0.00029 -0.00008 -0.00002 0.00006 -0.00004 -0.00015 -0.00014 0.00014 -0.00003 0.00011 -0.00005 -0.00004 0.00002 0.00781 0.00885 0.00792 0.00895 0.00769 0.00872 -0.00104 -0.00116 -0.00101 -0.00102 -0.00113 -0.00098 -0.00086 -0.00097 -0.00082 0.00005 -0.00003 0.00004 0.00013 0.00005 0.00012 0.00018 0.00010 0.00016 -0.00118 -0.00122 -0.00113 -0.00123 -0.00127 -0.00118 -0.00124 -0.00129 -0.00120 -0.00010 -0.00016 -0.00011 -0.00003 -0.00009 -0.00004 -0.00008 -0.00014 -0.00008 0.00016 0.00016 -0.00080 -0.00080 -0.00020 -0.00008 -0.00020 -0.00008 0.00014 -0.00024 0.00003 -0.00035 0.00007 -0.00006 0.00016 0.00004 -0.00013 -0.00007 -0.00004 0.00007 -0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00005 -0.00010 0.00004 -0.00002 0.00003 0.00001 0.00004 0.00002 0.00003 0.00007 -0.00004 -0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00010 0.00004 0.00004 0.00010 0.00004 0.00000 -0.00006 -0.00004 -0.00003 -0.00013 -0.00004 0.00021 -0.00004 0.00006 -0.00009 -0.00006 -0.00003 0.00017 0.00000 -0.00002 -0.00004 0.00000 0.00004 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00009 -0.00010 0.00077 0.00011 0.00003 0.00005 -0.00022 -0.00023 -0.00029 0.00011 0.00010 0.00010 0.00014 0.00016 0.00023 0.00006 0.00005 0.00007 0.00298 0.00376 0.00306 0.00384 0.00300 0.00378 0.00039 0.00032 0.00052 0.00026 0.00019 0.00038 0.00033 0.00026 0.00045 0.00014 0.00027 0.00022 0.00012 0.00024 0.00019 0.00022 0.00035 0.00029 0.00034 0.00033 0.00032 0.00037 0.00036 0.00034 0.00027 0.00026 0.00024 -0.00025 -0.00017 -0.00029 -0.00033 -0.00025 -0.00037 -0.00031 -0.00023 -0.00035 -0.00023 0.00015 -0.00095 -0.00058 0.00026 0.00013 -0.00012 -0.00025 -0.00016 -0.00018 -0.00003 -0.00006 -0.00006 -0.00009 0.00041 0.00007 -0.00036 0.00000 -0.00003 -0.00005 0.00002 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00005 -0.00014 0.00012 -0.00015 -0.00010 -0.00006 0.00006 0.00017 0.00006 0.00004 0.00000 0.00014 -0.00012 0.00001 -0.00005 0.00008 -0.00001 -0.00002 -0.00007 0.00002 0.00001 0.00006 0.00000 -0.00003 -0.00003 0.00005 -0.00006 -0.00039 -0.00002 0.00049 -0.00018 0.00015 0.00000 -0.00012 -0.00004 0.00021 -0.00008 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00002 0.00013 -0.00011 0.00001 -0.00002 0.00001 -0.00003 0.00010 -0.00007 0.00156 0.00005 -0.00002 0.00034 -0.00030 -0.00025 -0.00023 0.00008 -0.00005 -0.00004 0.00028 0.00012 0.00034 0.00000 0.00001 0.00009 0.01079 0.01261 0.01098 0.01279 0.01069 0.01250 -0.00065 -0.00083 -0.00049 -0.00077 -0.00094 -0.00060 -0.00053 -0.00071 -0.00036 0.00020 0.00024 0.00025 0.00025 0.00030 0.00031 0.00040 0.00044 0.00045 -0.00083 -0.00089 -0.00082 -0.00086 -0.00091 -0.00084 -0.00097 -0.00103 -0.00096 -0.00035 -0.00034 -0.00039 -0.00037 -0.00035 -0.00041 -0.00039 -0.00037 -0.00043 -0.00007 0.00031 -0.00175 -0.00138 0.00005 0.00004 -0.00032 -0.00033 -0.00002 -0.00042 -0.00001 -0.00041 3.41200 3.38362 2.79664 2.81639 2.81175 2.79522 2.84544 2.91503 2.91364 2.88882 2.10337 2.90773 2.09341 2.08924 2.08252 2.10033 2.61964 2.08335 2.08305 2.08377 2.08515 2.08889 2.08633 2.72622 2.06450 2.61930 2.06475 2.05756 1.57288 2.01037 1.98324 1.93002 1.83821 1.94399 1.84271 1.93635 1.96796 1.90775 1.83892 1.90056 1.99054 1.90773 1.91575 1.91472 1.91997 1.90289 1.92196 1.91178 1.89227 1.92952 1.81947 1.93073 1.95621 1.93229 1.89254 2.07922 1.93788 2.26455 1.94603 1.91539 1.92060 1.89014 1.88181 1.90912 1.92769 1.92801 1.92369 1.89722 1.88818 1.89821 1.98684 2.14848 2.14786 1.97300 2.15747 2.15272 1.95418 2.07911 2.24977 3.08771 0.00009 0.00216 3.12879 -0.92276 -2.90544 1.23892 0.95627 3.10234 -1.12677 0.92216 2.90198 -1.24391 -0.97744 -3.08279 1.16936 0.71010 -2.49702 -1.33283 1.74323 2.83344 -0.37369 -1.05436 1.03988 3.14156 1.10373 -3.08522 -0.98353 -3.11666 -1.02242 1.07927 -0.95812 -3.07489 1.13542 -3.01112 1.15530 -0.91758 1.12049 -0.99628 -3.06915 1.02028 3.11980 -1.06521 3.11244 -1.07121 1.02696 -1.02352 1.07601 -3.10901 0.98453 3.00624 -1.16137 3.10010 -1.16138 0.95420 -1.10358 0.91813 3.03371 -0.00226 3.13527 -3.08253 0.05500 0.00400 -3.13661 -3.13353 0.00905 -0.00383 -3.12863 3.13678 0.01198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.028583 0.005893 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.380746e-07 Optimization completed on the basis of negligible forces. -- 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 8 13 4 5 4 7 8 9 6 10 14 7 15 16 17 18 11 19 20 21 22 23 24 12 25 13 26 27 1.8056 1.7906 1.4797 1.4903 1.4881 1.4792 1.5058 1.5426 1.5418 1.5287 1.1131 1.5387 1.1078 1.1056 1.102 1.1114 1.3863 1.1025 1.1023 1.1027 1.1034 1.1054 1.104 1.4426 1.0925 1.3861 1.0926 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 4 4 2 2 2 3 3 8 2 2 2 6 6 10 5 5 5 7 7 15 3 3 3 6 6 17 1 1 4 4 4 4 19 19 20 5 5 5 22 22 23 8 8 12 11 11 13 1 1 12 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 5 7 3 8 9 8 9 9 6 10 14 10 14 14 7 15 16 15 16 16 6 17 18 17 18 18 4 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 12 27 27 90.1162 115.1935 113.6248 110.5908 105.3271 111.3857 105.5759 110.9347 112.7519 109.304 105.3627 108.886 114.0566 109.3042 109.7671 109.7007 110.0067 109.0288 110.1241 109.536 108.4185 110.5503 104.2482 110.6244 112.0843 110.7091 108.4377 119.1526 111.033 129.7209 111.5097 109.7351 110.0426 108.3041 107.822 109.3727 110.4531 110.467 110.2185 108.7025 108.1832 108.7564 113.8386 123.0913 123.0696 113.044 123.6153 123.3407 111.9678 119.1187 128.9065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 13 13 8 8 5 5 5 4 4 4 7 7 7 4 4 4 2 2 3 3 9 9 2 2 2 3 3 3 8 8 8 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 1 1 4 4 8 8 25 25 11 11 26 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 8 8 13 13 4 4 4 5 5 5 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 4 11 12 27 3 8 9 6 10 14 2 8 9 6 17 18 1 11 1 11 1 11 19 20 21 19 20 21 19 20 21 7 15 16 7 15 16 7 15 16 22 23 24 22 23 24 22 23 24 3 17 18 3 17 18 3 17 18 12 25 12 25 13 26 13 26 1 27 1 176.8233 0.0024 0.1246 179.2469 -52.853 -166.4553 70.998 54.786 177.7537 -64.557 52.8198 166.2641 -71.2902 -56.0037 -176.6316 66.9944 40.0677 -143.791 -76.9948 99.1464 161.7317 -22.1271 -60.373 59.6281 180.0262 63.2828 -176.716 -56.318 -178.541 -58.5398 61.8582 -54.9077 -176.1921 65.0403 -172.5389 66.1767 -52.5909 64.1765 -57.108 -175.8756 58.5053 178.8025 -60.9851 178.379 -61.3237 58.8886 -58.5877 61.7095 -178.0781 56.43 172.2641 -66.5188 177.6438 -66.5221 54.695 -63.2081 52.6261 173.8431 -0.1256 179.6202 -176.5154 3.2303 0.2261 -179.7169 -179.5197 0.5373 -0.2187 -179.2334 179.7245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 184.17079999999993 AuxInfo=1/0/N:10,9,12,11,6,7,13,5,8,4,3,2,1/CRV:3.3,4.3,7.3,9.3/rA:27SOOCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s1s4;s4;s5;s8;s11;s1s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.619414 0.000000 3.632580 2.357216 0.000000 2.762915 1.438254 1.436924 0.000000 3.997940 1.454920 2.839486 2.465373 0.000000 4.655105 2.434377 2.434811 2.889716 1.534918 0.000000 4.751464 2.813878 1.441716 2.439907 2.499888 1.527504 0.000000 1.739913 2.293590 2.331247 1.491029 3.652490 4.080156 3.658345 0.000000 3.898191 2.449041 2.447728 1.523719 3.102502 3.709234 3.075939 2.537556 0.000000 4.324532 2.334453 4.171505 3.694410 1.520715 2.554400 3.867617 4.561957 4.415799 0.000000 2.566746 3.640494 3.082239 2.602518 4.954029 5.218729 4.515450 1.362077 3.260728 5.920441 0.000000 2.558616 4.526859 4.331378 3.800489 5.930161 6.274939 5.757315 2.334997 4.553975 6.644776 1.444903 0.000000 1.738790 4.232309 4.643115 3.949915 5.646323 6.148325 5.965492 2.509307 4.903998 6.060441 2.347634 1.362709 0.000000 4.672759 2.078317 3.266314 2.763529 1.112246 2.199702 2.809763 4.108157 2.807463 2.192403 5.335858 6.425178 6.262522 0.000000 5.720104 3.400825 3.398606 3.902195 2.189476 1.102864 2.186029 5.162858 4.498215 2.900852 6.289028 7.373499 7.243229 2.545092 0.000000 4.445785 2.735247 2.729616 3.288299 2.171713 1.110641 2.163357 4.153709 4.422579 2.715610 5.262428 6.138130 5.887343 3.108159 1.771624 0.000000 5.377921 3.762894 1.987385 3.300733 3.476734 2.203818 1.105952 4.284622 4.011006 4.707122 4.946021 6.137703 6.428868 3.870167 2.629692 2.462996 0.000000 5.401104 3.278103 2.081575 2.773469 2.844870 2.203168 1.103062 4.140932 2.819686 4.306662 4.924125 6.275820 6.594481 2.707107 2.541672 3.102984 1.808857 0.000000 4.736884 2.748486 2.776183 2.189413 2.854581 3.407632 2.858383 3.487836 1.093678 4.227458 4.298886 5.612365 5.902415 2.239966 3.970650 4.324316 3.852022 2.293625 0.000000 3.835426 2.723958 3.394464 2.168603 3.519480 4.457936 4.068954 2.784823 1.098344 4.582527 3.484370 4.570391 4.797622 3.148649 5.239162 5.131450 5.048572 3.835740 1.767166 0.000000 4.435740 3.396811 2.698209 2.169494 4.078864 4.425409 3.455718 2.836405 1.097135 5.452726 3.097556 4.471065 5.112762 3.799823 5.198560 5.103103 4.190566 3.104110 1.768297 1.774238 0.000000 4.296540 2.584947 4.768018 3.978643 2.168944 3.504918 4.655597 4.708422 4.503758 1.098507 6.058178 6.684888 6.013473 2.507135 3.890119 3.737856 5.588229 4.974610 4.382093 4.402208 5.590151 0.000000 5.402678 3.321306 4.882470 4.587441 2.179095 2.835434 4.281454 5.575698 5.192456 1.093696 6.924338 7.699575 7.134235 2.598460 2.752319 3.039509 5.032293 4.632601 4.812670 5.416582 6.212581 1.778686 0.000000 3.955296 2.557746 4.276397 3.907769 2.173651 2.831299 4.143313 4.490265 4.927505 1.099469 5.813132 6.360531 5.642969 3.105504 3.312912 2.541850 4.828255 4.810546 4.925232 5.124418 5.905981 1.756671 1.777727 0.000000 3.619390 4.262087 3.193823 2.983041 5.434999 5.546187 4.572096 2.172506 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-0.00489 0.00034 -0.00244 0.00664 -0.07216 -0.15177 -0.15147 -0.00875 0.02380 -0.08338 0.14217 -0.14342 0.06787 0.29095 -0.35353 -0.01104 -0.57681 -0.13626 0.33809 -0.38122 -0.23152 0.01668 0.19772 0.02801 -0.31474 -0.07149 0.32532 -0.07938 -0.40853 0.57003 0.45147 -0.60540 0.96512 0.41898 0.30104 0.36394 0.21038 -0.13390 -0.85307 0.05071 -1.14571 -0.08349 -0.97812 -0.39443 0.68190 -0.70799 -0.37283 -1.10857 -1.25293 0.80406 0.45661 0.03757 0.72134 0.92894 1.64706 -0.12665 1.25040 -0.66771 0.31744 0.51949 0.17042 0.39272 2.29565 -0.65875 -0.46710 0.93423 -1.45024 0.19092 -0.22444 0.24136 0.54428 -0.26032 -0.27726 0.05058 0.03206 -0.19053 -0.08901 -0.07186 0.22949 -0.34744 0.03898 -0.04289 -0.13654 -0.34413 0.18006 0.05757 -0.15311 1.07848 -0.70007 -2.78879 -1.33813 -0.65042 2.34589 -2.07875 -0.83035 1.51729 0.10222 -0.07591 -0.29550 0.00102 -0.00549 -0.22649 -0.18667 -0.02087 -0.02400 -0.04704 -0.00708 -0.09460 0.03782 -0.01287 -0.02592 0.05396 0.00820 -0.00332 0.01662 -0.03846 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74105 1.22733 0.97797 1.00679 1.09715 0.84381 1.79435 1.79896 1.80347 0.21052 0.21000 0.20976 0.66034 0.71683 0.76827 0.35348 0.50695 0.73540 1.13231 0.85935 0.93691 0.92754 1.00168 1.10297 1.34066 0.21789 0.30720 0.47473 1.13233 0.85935 0.94334 0.89836 1.02550 1.18815 1.22823 0.22901 0.33882 0.38236 1.17452 0.81379 0.76812 0.41953 0.87556 0.72724 0.87642 -0.01966 -0.02826 0.04362 1.17444 0.81406 0.74761 0.51895 0.69794 0.91729 0.93381 0.00718 0.04594 0.11372 1.17424 0.81424 0.72752 0.59518 0.91384 0.87051 0.90157 0.20084 0.06005 0.14129 1.17437 0.81415 0.74559 0.61003 0.71425 0.92366 0.96553 0.05697 0.13450 0.21473 1.17429 0.81384 0.74612 0.62826 0.93526 0.85166 0.84994 -0.05261 -0.02088 0.25105 1.17418 0.81429 0.72850 0.66886 0.93269 0.93684 0.87328 0.21309 0.24614 0.13840 1.17421 0.81426 0.72744 0.69295 0.92725 0.87277 0.93082 0.21062 0.14458 0.23805 1.17433 0.81411 0.74950 0.50451 0.89258 0.92852 0.81945 0.02981 0.18131 0.21687 1.17438 0.81420 0.75828 0.42961 0.92782 0.88990 0.80995 0.14772 -0.00264 0.20058 1.17432 0.81418 0.75620 0.61446 0.85904 0.93981 0.85291 0.09542 0.15609 0.29402 0.51809 0.28428 0.51141 0.28015 0.50742 0.26736 0.51492 0.25354 0.51870 0.29053 0.51611 0.26898 0.50871 0.23726 0.51012 0.24874 0.51091 0.25280 0.51332 0.28083 0.50927 0.25446 0.51718 0.22139 0.51819 0.23749 0.51302 0.21741 2.4498 -0.6948 1.0516 2.7550 -71.8901 -84.2481 -84.8289 -0.9854 0.6754 -3.3525 8.4323 -3.9257 -4.5066 -0.9854 0.6754 -3.3525 2.4161 -26.8482 18.2816 -1.2713 -10.5040 -6.8667 9.1652 -8.9382 4.1396 7.8795 -2237.6011 -831.3202 -421.2140 25.2922 -7.2029 25.5144 61.8605 -53.7400 71.0850 -498.7508 -483.5609 -202.0078 1.7961 -12.5056 0.3935 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 0 184.17079999999993 AuxInfo=1/0/N:10,9,12,11,6,7,13,5,8,4,3,2,1/CRV:3.3,4.3,7.3,9.3/rA:27SOOCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s1s4;s4;s5;s8;s11;s1s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964371 0.000000 3.358518 2.439834 0.000000 2.859418 1.479700 1.488108 0.000000 4.293806 1.490336 2.906290 2.507601 0.000000 4.613125 2.473367 2.480618 2.929101 1.541819 0.000000 4.571383 2.872807 1.479162 2.483261 2.518804 1.538718 0.000000 1.805582 2.373755 2.384348 1.505759 3.747816 4.172306 3.733021 0.000000 4.202643 2.496751 2.496893 1.542594 3.128033 3.732260 3.096352 2.538412 0.000000 4.841673 2.401056 4.281409 3.779750 1.528669 2.575964 3.906316 4.740026 4.458363 0.000000 2.641683 3.656876 3.386521 2.618558 5.017556 5.452519 4.795710 1.386250 3.046288 6.038184 0.000000 2.642770 4.642958 4.476651 3.837651 6.082623 6.487927 5.934886 2.370527 4.463888 6.917572 1.442632 0.000000 1.790586 4.473770 4.553920 4.012850 5.901877 6.255213 5.951424 2.545474 5.019767 6.518285 2.359614 1.386064 0.000000 5.069852 2.129288 3.312550 2.800555 1.113053 2.179619 2.788165 4.184325 2.825493 2.174074 5.290872 6.502702 6.531802 0.000000 5.708642 3.436365 3.439210 3.935731 2.184736 1.107773 2.183513 5.250530 4.501742 2.886175 6.503592 7.579753 7.362480 2.497577 0.000000 4.254886 2.750618 2.756169 3.313063 2.170498 1.105581 2.174329 4.250356 4.438218 2.765154 5.587690 6.421980 5.969630 3.088692 1.795380 0.000000 5.082756 3.845984 2.050554 3.378527 3.493167 2.203900 1.102023 4.417473 4.045803 4.750180 5.402099 6.433236 6.399063 3.827623 2.593600 2.496371 0.000000 5.339592 3.319740 2.140424 2.813980 2.827578 2.193744 1.111449 4.200286 2.829541 4.283193 5.101111 6.384725 6.601782 2.639216 2.502454 3.101153 1.795702 0.000000 5.028368 2.781236 2.800898 2.200483 2.847363 3.390800 2.834630 3.496346 1.102459 4.217172 4.132917 5.546041 6.026770 2.225182 3.929827 4.300445 3.820318 2.251640 0.000000 4.371527 2.748317 3.445738 2.177845 3.530857 4.471648 4.086904 2.781475 1.102297 4.608702 3.092302 4.419179 5.030586 3.165592 5.232192 5.138482 5.084316 3.836366 1.787118 0.000000 4.593948 3.446443 2.724193 2.182068 4.104751 4.444446 3.467803 2.812224 1.102681 5.500272 2.900025 4.332647 5.115383 3.812917 5.197610 5.116017 4.219964 3.120994 1.781980 1.799262 0.000000 5.011928 2.629364 4.867985 4.046959 2.175589 3.525135 4.688560 4.865049 4.534527 1.103412 6.050593 6.895178 6.549353 2.506874 3.881922 3.777566 5.628488 4.946359 4.370970 4.415970 5.627872 0.000000 5.885987 3.383749 4.968555 4.650107 2.177254 2.850570 4.287176 5.740619 5.186677 1.105389 7.040043 7.973319 7.588504 2.528431 2.719949 3.118628 5.032989 4.551933 4.741430 5.396571 6.206823 1.794883 0.000000 4.437913 2.647179 4.412266 4.036281 2.173084 2.827251 4.191111 4.744471 5.019365 1.104043 6.089835 6.780403 6.172314 3.093296 3.263114 2.563444 4.891212 4.805868 4.949442 5.208040 6.006993 1.787940 1.796001 0.000000 3.699164 4.161003 3.702840 2.955547 5.388993 5.836857 5.007449 2.183795 2.823265 6.534291 1.092494 2.234885 3.385781 5.448195 6.814337 6.147136 5.630332 5.084983 3.889450 2.829033 2.368011 6.512698 7.474728 6.743931 0.000000 3.698483 5.681448 5.425373 4.811834 7.118065 7.530373 6.891030 3.397610 5.242193 7.969084 2.240597 1.092621 2.186256 7.472291 8.613187 7.491824 7.354663 7.272506 6.339485 5.123802 4.961511 7.897405 9.026225 7.854745 2.643668 0.000000 2.507818 5.368476 5.510555 5.040776 6.768874 7.092625 6.875036 3.605676 6.097126 7.240972 3.416230 2.236591 1.088811 7.470777 8.191671 6.686485 7.256579 7.592449 7.092397 6.078202 6.202653 7.258649 8.309945 6.772206 4.400013 2.671240 0.000000 1.3022849 0.4794017 0.4285162 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5737 LenP2D= 19118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.31D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -936.799788605648 -936.870480424004 -0.070691818356 -937.110982714666 -0.240502290662 -937.122223834477 -0.011241119811 -937.140450236876 -0.018226402399 -937.140989579063 -0.000539342187 -937.141014185041 -0.000024605978 -937.141032788647 -0.000018603606 -937.141033772216 -0.000000983569 -937.141244137301 -0.000210365085 -937.141244393291 -0.000000255990 -937.141244370472 0.000000022819 -937.141244431505 -0.000000061033 -937.141244433487 -0.000000001982 -937.141244433691 -0.000000000204 -937.141244433728 -0.000000000037 -937.141244433753 -0.000000000025 -937.141244434 17 9.342713758130e+02 -4.123403499860e+03 1.292263891186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.63806100e-01 -2.73371152e-01 4.13742467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016177123 0.041800257 -0.011657229 -0.001891301 0.017763666 0.001951142 -0.017576915 -0.016856804 -0.013596937 -0.004269839 -0.001178899 0.002483431 0.005410093 0.004076846 -0.001521451 0.005639208 0.000462481 -0.006618803 0.006122367 -0.009864065 -0.006493323 0.006830413 -0.005339845 0.009658063 -0.004195089 -0.001517751 0.010422358 0.002020942 0.006186450 0.002139308 -0.019506753 -0.007445081 -0.000315018 -0.004448615 -0.025580691 0.007861878 -0.009457702 0.005028956 -0.004342086 0.006038095 0.000238955 -0.001695182 0.002711720 -0.000983445 0.002871128 -0.001515565 0.000357199 0.003501297 0.007021085 0.000601929 0.003328059 0.007286932 -0.001793257 0.002734423 0.007032751 -0.001325492 0.000600204 -0.001577244 0.002971316 0.000414161 -0.002545568 -0.003541510 -0.000639944 -0.000381784 0.001369562 0.004117824 0.007691882 -0.000194973 -0.000081805 -0.001550179 -0.003180691 -0.003445396 0.001712015 -0.007282865 0.003060003 -0.008515078 -0.001633981 -0.001265301 -0.004262994 0.006861730 -0.003470803 0.041800257 0.008477777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.154997498146 -937.155121656431 -0.000124158285 -937.155122495229 -0.000000838798 -937.155122631671 -0.000000136442 -937.155096203008 0.000026428663 -937.155096415119 -0.000000212111 -937.155096315638 0.000000099481 -937.155096486460 -0.000000170822 -937.155096492155 -0.000000005695 -937.155096492816 -0.000000000661 -937.155096492870 -0.000000000054 -937.155096492906 -0.000000000036 -937.155096493 12 9.334372607537e+02 -4.082430766253e+03 1.272332013872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106161 -18.763641 -18.761445 -10.012092 -9.955472 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0.584335 0.606617 0.611230 0.633320 0.669492 0.684263 0.751166 0.803047 0.834979 0.874788 0.877692 0.885864 0.910185 0.915743 0.937169 0.950185 0.954985 0.980718 0.996903 1.001555 1.026207 1.050776 1.080991 1.090615 1.103429 1.128340 1.131087 1.149239 1.156656 1.201182 1.227297 1.249435 1.255439 1.303893 1.326267 1.408660 1.444378 1.746012 1.835317 5.107753 5.131064 5.256794 7.470087 22.361084 22.462149 22.508316 22.554177 22.590279 22.618195 22.636829 22.657934 22.668408 22.745553 41.554919 41.590375 191.733082 121.095923 29.116575 29.116960 15.961929 15.960199 15.958885 15.953139 15.955597 15.955180 15.956133 15.956428 15.955076 15.955900 18.392496 17.454636 17.460690 17.470352 2.287866 2.669118 1.696102 1.508938 1.659848 2.015381 1.524770 1.570411 1.610480 1.595357 1.518557 1.392009 1.506248 1.263406 1.550775 1.231157 1.363031 1.166162 1.380107 1.179139 1.073505 1.262089 1.326345 1.238803 1.534053 1.466285 1.305620 1.298636 1.260151 1.913437 2.033439 2.130285 1.775110 2.122732 2.286133 1.327051 1.737672 2.052110 1.591971 2.160751 1.438287 1.740337 1.552984 1.704387 1.171832 1.587556 1.253081 1.203036 1.310455 1.283031 1.446062 1.768664 1.263643 1.386590 1.388215 1.267060 1.147242 1.279333 1.469342 1.471081 1.219330 1.445104 1.660073 1.386704 1.350391 1.421623 1.587727 1.386799 1.444858 1.519384 1.796914 1.608143 1.917838 1.868352 1.660896 1.809166 1.936412 1.491577 1.716149 1.963417 1.823958 1.612139 1.941804 2.334687 2.188496 2.443635 2.019120 2.076473 1.737165 2.278820 2.433977 1.988715 2.128935 2.401103 2.107397 2.054146 3.069273 2.320704 2.336334 2.293491 2.761345 2.865909 2.933601 2.734595 2.942535 2.951249 2.900639 2.906486 2.969269 2.922403 3.047077 2.970823 2.900669 2.814258 2.701210 2.790429 2.668065 2.639278 2.721056 2.626887 2.691989 2.667489 2.992278 2.760689 2.879475 2.815151 3.086548 3.010775 2.986355 2.891078 5.351718 5.371666 13.838500 13.892471 13.873371 29.801232 57.406207 57.408553 57.411801 57.403852 57.408518 57.391185 57.387818 57.380394 57.388909 57.388886 105.841964 105.845949 495.305978 9.334372607537D+02 PT2622.400S 2017-12-14T18:11:20.000+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 S O O C C C C C C C C C C H H H H H H H H H H H H H H 0.337567 -0.301239 -0.225439 0.349122 0.029061 -0.399293 -0.353778 -0.176921 -0.726287 -0.732944 -0.310990 -0.149790 -0.556460 0.197636 0.208446 0.225214 0.231543 0.190768 0.214901 0.254029 0.241142 0.236286 0.205848 0.236261 0.261433 0.244319 0.269567 0.00000 -9.94573 -9.92585 -9.91977 -9.90438 -9.90371 -9.90149 -9.89451 -9.88706 -7.70741 -5.72923 -5.72440 -5.71924 -0.96246 -0.89938 -0.79725 -0.73954 -0.68368 -0.66260 -0.65789 -0.64267 -0.58775 -0.56732 -0.51034 -0.49633 -0.47687 -0.45878 -0.45139 -0.41728 -0.41351 -0.39976 -0.38833 -0.37644 -0.36216 -0.35373 -0.34764 -0.33783 -0.33040 -0.32783 -0.32215 -0.31889 -0.30558 -0.29875 -0.28308 -0.25779 -0.21722 -0.21431 -0.20857 -0.20180 -0.04676 0.01574 0.02353 0.04750 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10616 -18.76364 -18.76144 -10.01209 -9.95547 -9.94573 -9.92585 -9.91977 -9.90438 -9.90371 -9.90149 -9.89451 -9.88706 -7.70741 -5.72923 -5.72440 -5.71924 -0.96246 -0.89938 -0.79725 -0.73954 -0.68368 -0.66260 -0.65789 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0.51775 0.29557 0.50983 0.29039 0.50938 0.26350 0.51594 0.25120 0.51513 0.30095 0.51226 0.27319 0.50701 0.24628 0.50851 0.25607 0.50860 0.25661 0.50858 0.29024 0.50801 0.26212 0.51312 0.24134 0.51190 0.24735 0.50793 0.23328 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 S O O C C C C C C C C C C H H H H H H H H H H H H H H 0.280456 -0.284927 -0.239364 0.293669 0.030191 -0.385858 -0.341622 -0.099122 -0.721882 -0.715329 -0.285360 -0.144407 -0.524400 0.186682 0.199781 0.227121 0.232868 0.183921 0.214554 0.246703 0.235414 0.234787 0.201182 0.229869 0.245539 0.240748 0.258787 0.00000 8.35008722e-01 -2.85745747e-01 5.64110851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1224 -0.7263 1.4338 2.6623 -69.3232 -87.2916 -83.2883 -1.3761 -0.2580 -4.6819 10.6445 -7.3239 -3.3206 -1.3761 -0.2580 -4.6819 1.6134 -14.8808 46.4564 10.7295 -5.8694 6.7048 2.6070 -3.8114 16.4881 12.7089 -2348.7514 -724.0579 -558.0240 -23.0602 -51.9883 -16.1255 73.9749 -76.4148 68.9834 -540.4169 -505.9529 -200.3907 -9.2360 -28.9006 -17.8620 0 -937.1550965 6.697E-9 1.038E-5 7.9139369,-5.4451372,-2.4687997,-1.0231117,-0.1918157,-3.4809134 C01 [X(C10H14O2S1)] 0.8350087 -0.2857457 0.5641109 @ -0.000013446 -0.000007057 -0.000013430 -0.000012781 0.000000495 0.000003892 0.000016382 -0.000011420 0.000012472 0.000010043 0.000022830 -0.000018770 0.000000402 -0.000011618 0.000008439 -0.000000331 0.000009466 -0.000010313 -0.000039510 0.000006598 -0.000001885 -0.000002209 -0.000018078 -0.000007241 -0.000017886 -0.000003141 0.000022271 0.000005014 0.000015771 -0.000006290 0.000007708 0.000006816 -0.000001005 -0.000013360 -0.000004074 0.000005515 0.000031907 0.000028475 -0.000009376 0.000004742 -0.000000174 -0.000000572 0.000002457 -0.000007605 0.000009195 0.000002903 0.000000395 0.000004802 0.000006045 0.000001713 -0.000001899 0.000005499 -0.000003561 0.000003571 0.000009759 -0.000008200 0.000000095 0.000004152 -0.000000624 -0.000002406 0.000001498 -0.000000516 -0.000005234 -0.000000026 -0.000004028 0.000004513 0.000002425 -0.000004798 0.000006265 0.000002971 -0.000003667 0.000002647 -0.000002550 -0.000003751 -0.000003902 -0.000000848 0.000001676 -0.000003569 -0.000010961 -0.000001925 0.000002215 184.17079999999993 AuxInfo=1/0/N:10,9,12,11,6,7,13,5,8,4,3,2,1/CRV:3.3,4.3,7.3,9.3/rA:27SOOCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s1s4;s4;s5;s8;s11;s1s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000233181 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:10,9,12,11,6,7,13,5,8,4,3,2,1/CRV:3.3,4.3,7.3,9.3/rA:27SOOCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s1s4;s4;s5;s8;s11;s1s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3277.inp" -scrdir="/scratch/" chk=000233181-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 000233181 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 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000297 0.000074 0.115619 0.032728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.704232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.5063865456 166 380 166 53 53 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 27 27 27 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 0 184.17079999999993 AuxInfo=1/0/N:10,9,12,11,6,7,13,5,8,4,3,2,1/CRV:3.3,4.3,7.3,9.3/rA:27SOOCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s1s4;s4;s5;s8;s11;s1s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964371 0.000000 3.358517 2.439834 0.000000 2.859418 1.479700 1.488108 0.000000 4.293806 1.490337 2.906291 2.507602 0.000000 4.613125 2.473367 2.480618 2.929102 1.541819 0.000000 4.571383 2.872806 1.479162 2.483262 2.518805 1.538718 0.000000 1.805582 2.373755 2.384347 1.505759 3.747816 4.172306 3.733020 0.000000 4.202643 2.496751 2.496893 1.542593 3.128034 3.732261 3.096352 2.538411 0.000000 4.841672 2.401056 4.281409 3.779750 1.528668 2.575964 3.906316 4.740025 4.458363 0.000000 2.641683 3.656875 3.386520 2.618558 5.017556 5.452519 4.795709 1.386251 3.046287 6.038184 0.000000 2.642770 4.642958 4.476651 3.837651 6.082623 6.487927 5.934886 2.370528 4.463888 6.917571 1.442632 0.000000 1.790586 4.473770 4.553920 4.012850 5.901878 6.255214 5.951424 2.545475 5.019767 6.518285 2.359615 1.386064 0.000000 5.069852 2.129289 3.312551 2.800556 1.113054 2.179619 2.788166 4.184326 2.825493 2.174073 5.290873 6.502703 6.531803 0.000000 5.708643 3.436366 3.439211 3.935732 2.184736 1.107773 2.183513 5.250530 4.501743 2.886175 6.503592 7.579754 7.362481 2.497578 0.000000 4.254886 2.750618 2.756169 3.313064 2.170498 1.105581 2.174329 4.250356 4.438218 2.765154 5.587690 6.421980 5.969631 3.088693 1.795381 0.000000 5.082756 3.845985 2.050555 3.378528 3.493167 2.203900 1.102023 4.417473 4.045804 4.750180 5.402100 6.433236 6.399064 3.827623 2.593600 2.496372 0.000000 5.339593 3.319740 2.140425 2.813980 2.827579 2.193744 1.111450 4.200286 2.829541 4.283193 5.101111 6.384725 6.601783 2.639216 2.502454 3.101153 1.795703 0.000000 5.028368 2.781236 2.800899 2.200483 2.847364 3.390801 2.834630 3.496346 1.102460 4.217172 4.132917 5.546041 6.026771 2.225182 3.929827 4.300445 3.820319 2.251640 0.000000 4.371527 2.748318 3.445738 2.177845 3.530858 4.471649 4.086904 2.781475 1.102298 4.608703 3.092302 4.419179 5.030586 3.165593 5.232193 5.138483 5.084317 3.836367 1.787118 0.000000 4.593948 3.446443 2.724193 2.182068 4.104752 4.444446 3.467803 2.812224 1.102681 5.500272 2.900026 4.332647 5.115384 3.812917 5.197610 5.116017 4.219964 3.120994 1.781980 1.799263 0.000000 5.011928 2.629365 4.867985 4.046960 2.175589 3.525136 4.688560 4.865049 4.534527 1.103412 6.050593 6.895179 6.549353 2.506874 3.881922 3.777566 5.628488 4.946359 4.370970 4.415970 5.627873 0.000000 5.885987 3.383750 4.968555 4.650108 2.177253 2.850570 4.287176 5.740619 5.186677 1.105389 7.040043 7.973319 7.588505 2.528431 2.719949 3.118628 5.032989 4.551933 4.741430 5.396572 6.206823 1.794883 0.000000 4.437912 2.647179 4.412266 4.036282 2.173083 2.827251 4.191110 4.744471 5.019365 1.104043 6.089835 6.780403 6.172314 3.093296 3.263114 2.563444 4.891212 4.805867 4.949442 5.208040 6.006993 1.787941 1.796002 0.000000 3.699164 4.161002 3.702840 2.955546 5.388993 5.836858 5.007449 2.183795 2.823264 6.534291 1.092494 2.234885 3.385781 5.448196 6.814338 6.147136 5.630333 5.084984 3.889451 2.829033 2.368012 6.512699 7.474729 6.743931 0.000000 3.698482 5.681447 5.425372 4.811833 7.118065 7.530373 6.891029 3.397611 5.242192 7.969084 2.240597 1.092621 2.186256 7.472291 8.613188 7.491824 7.354663 7.272506 6.339485 5.123802 4.961511 7.897405 9.026225 7.854745 2.643668 0.000000 2.507817 5.368476 5.510554 5.040776 6.768874 7.092625 6.875036 3.605677 6.097125 7.240972 3.416230 2.236592 1.088810 7.470778 8.191671 6.686485 7.256580 7.592450 7.092397 6.078202 6.202653 7.258649 8.309945 6.772206 4.400013 2.671240 0.000000 C10H14O2S 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 0 184.17079999999993 AuxInfo=1/0/N:10,9,12,11,6,7,13,5,8,4,3,2,1/CRV:3.3,4.3,7.3,9.3/rA:27SOOCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s2;s5;s3s6;s1s4;s4;s5;s8;s11;s1s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3022850 0.4794017 0.4285162 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= 6105 NPrTT= 30204 LenC2= 5737 LenP2D= 19118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.31D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -936.825235726543 -936.879071933149 -0.053836206605 -937.122510595647 -0.243438662498 -937.131938898556 -0.009428302909 -937.153974352576 -0.022035454020 -937.154951655978 -0.000977303403 -937.155010112002 -0.000058456024 -937.155044636318 -0.000034524315 -937.155046325131 -0.000001688813 -937.155152489186 -0.000106164055 -937.155152773913 -0.000000284727 -937.155152717182 0.000000056731 -937.155152849807 -0.000000132624 -937.155152854742 -0.000000004935 -937.155152855129 -0.000000000387 -937.155152855150 -0.000000000020 -937.155152855176 -0.000000000026 -937.155152855 17 9.334368263787e+02 -4.082429697241e+03 1.272331331462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 2.30D+02 7.78D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 6.55D+01 1.72D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 3.77D-01 9.02D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 1.12D-04 1.23D-03. 46 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 1.61D-08 1.83D-05. 6 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 2.36D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 8.80D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.965 -1.220 121.727 3.179 -10.901 92.276 271.421 -4.212 233.741 6.250 -36.869 155.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.300S 2017-12-14T18:16:28.000+01:00 -88.10621 -18.76363 -18.76144 -10.01210 -9.95546 -9.94572 -9.92587 -9.91979 -9.90439 -9.90372 -9.90149 -9.89451 -9.88706 -7.70745 -5.72927 -5.72444 -5.71928 -0.96245 -0.89938 -0.79726 -0.73954 -0.68368 -0.66261 -0.65789 -0.64268 -0.58775 -0.56732 -0.51035 -0.49633 -0.47687 -0.45879 -0.45139 -0.41728 -0.41351 -0.39976 -0.38833 -0.37645 -0.36216 -0.35373 -0.34765 -0.33783 -0.33041 -0.32783 -0.32216 -0.31890 -0.30558 -0.29877 -0.28308 -0.25779 -0.21724 -0.21431 -0.20856 -0.20182 -0.04677 0.01570 0.02352 0.04746 0.07075 0.07957 0.08545 0.08924 0.10683 0.11284 0.11798 0.12547 0.12883 0.13909 0.15182 0.15337 0.15503 0.16944 0.17252 0.18149 0.18542 0.19676 0.20290 0.20869 0.21507 0.21997 0.24130 0.25193 0.26543 0.27201 0.28610 0.28914 0.29998 0.30469 0.31336 0.32300 0.32450 0.33837 0.34622 0.35073 0.36853 0.37655 0.38205 0.38711 0.39790 0.41440 0.42294 0.43565 0.43813 0.44740 0.45400 0.46036 0.48042 0.51006 0.51625 0.53114 0.56917 0.58429 0.60663 0.61121 0.63331 0.66940 0.68426 0.75118 0.80303 0.83498 0.87478 0.87769 0.88585 0.91017 0.91571 0.93717 0.95015 0.95498 0.98070 0.99689 1.00154 1.02620 1.05078 1.08098 1.09060 1.10343 1.12834 1.13109 1.14923 1.15667 1.20109 1.22730 1.24941 1.25542 1.30389 1.32626 1.40862 1.44439 1.74599 1.83530 5.10772 5.13104 5.25676 7.47006 22.36107 22.46214 22.50831 22.55418 22.59027 22.61819 22.63683 22.65794 22.66840 22.74554 41.55492 41.59038 191.73304 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 S O O C C C C C C C C C C H H H H H H H H H H H H H H 0.280357 -0.284944 -0.239283 0.293350 0.030311 -0.385734 -0.341770 -0.099084 -0.721819 -0.715318 -0.285247 -0.144376 -0.524324 0.186638 0.199762 0.227119 0.232863 0.183973 0.214549 0.246696 0.235424 0.234765 0.201192 0.229872 0.245489 0.240741 0.258798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.280357 -0.284944 -0.239283 0.293350 0.216949 0.041146 0.075067 -0.099084 -0.025150 -0.049489 -0.039758 0.096365 -0.265527 0.00000 8.71680069e-01 4.91942473e-01 -3.07983866e-01 1.62965100e+02 -1.22034094e+00 1.21727108e+02 3.17894254e+00 -1.09014976e+01 9.22758641e+01 -12.3953 -0.0014 -0.0006 0.0008 7.7727 15.5965 17.3127 87.1796 93.1600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6869 87.1696 93.1261 139.6956 185.3052 200.1250 221.1938 255.5246 282.0321 306.7802 312.6739 324.6502 375.9828 422.1401 467.4080 479.7337 525.9385 548.3608 589.9589 612.4479 683.9269 697.5038 701.6041 748.6155 773.6684 818.3632 832.1307 835.7439 869.3332 897.1477 906.4860 956.5487 971.6960 995.5444 1027.1734 1058.9058 1067.8250 1078.3364 1091.4091 1103.0010 1142.4471 1152.1976 1208.5008 1219.2350 1228.6782 1278.4393 1302.5967 1321.8402 1339.8263 1350.5763 1363.9359 1377.0087 1388.2598 1435.5805 1457.9160 1459.5582 1471.5135 1477.6106 1478.7246 1484.4113 1562.3501 2939.4036 2954.5780 2990.0686 2994.1462 3009.0455 3063.2559 3080.5077 3089.9579 3099.5413 3105.4981 3113.3999 3168.5202 3186.0982 3233.2187 5.6923 4.3171 3.8484 3.0083 1.6024 1.0883 1.6722 3.5475 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