Gaussian 09 GINC-KIMIK2024 CBGUSER 000078660 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:7,8,10,12,5,3,9,6,11,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26OCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s9;s10s11;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6937.inp" -scrdir="/scratch/" chk=000078660.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078660 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 11 26 3 4 7 8 5 13 14 6 9 6 15 16 10 17 18 19 20 21 22 11 23 12 24 12 25 1.3625 0.9727 1.5525 1.5113 1.5345 1.5308 1.536 1.0997 1.0956 1.4024 1.3876 1.4959 1.0936 1.0946 1.3854 1.0958 1.0962 1.0962 1.0962 1.0957 1.0959 1.3968 1.0852 1.3958 1.0847 1.4029 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 7 2 2 2 5 5 13 2 2 6 3 3 3 6 6 15 4 4 5 2 2 2 17 17 18 2 2 2 20 20 21 4 4 11 6 6 12 1 1 9 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 26 4 7 8 7 8 8 5 13 14 13 14 14 6 9 9 6 15 16 15 16 16 5 10 10 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 9 12 12 11 25 25 108.9146 100.3481 111.2354 110.8293 110.428 113.4449 110.23 106.8947 110.0001 113.0125 108.2967 111.836 106.732 110.818 128.6672 120.5014 101.0708 111.3184 111.4088 112.4952 110.2748 110.02 111.2188 121.2646 127.4773 110.9155 112.0056 111.1479 107.6112 107.7788 107.1772 111.5451 110.8957 111.4766 107.8072 107.251 107.6709 118.5955 120.9594 120.444 118.3693 121.1343 120.4964 119.7129 119.6114 120.6748 120.5899 119.0337 120.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 26 26 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 13 13 13 14 14 14 2 2 9 9 2 2 6 6 3 3 15 15 16 16 4 4 5 5 4 4 23 23 6 6 24 24 1 1 9 9 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 12 5 13 14 5 13 14 5 13 14 6 9 6 9 6 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 6 15 16 6 15 16 6 15 16 5 10 5 10 11 23 11 23 4 10 4 10 4 10 12 24 12 24 1 12 1 12 11 25 11 25 10 25 10 25 179.908 0.2508 29.5475 -87.8204 153.0064 -87.2989 155.3332 36.1599 149.6929 32.325 -86.8482 -17.9581 163.3879 99.4875 -79.1665 -136.199 45.147 -64.6277 55.6242 175.4833 -175.1379 -54.8861 64.9731 58.7237 178.9755 -61.1653 -59.3115 60.8651 -179.1767 52.6802 172.8568 -67.185 177.101 -62.7224 57.2358 -29.9894 -149.6496 87.1384 88.4944 -31.1658 -154.3778 -154.1729 86.1668 -37.0452 -0.5083 -178.3909 178.272 0.3894 178.7388 -0.8801 0.199 -179.4199 18.9813 -163.2993 137.7961 -44.4846 -98.9743 78.745 -0.7581 179.1948 -178.2707 1.6822 179.9462 -0.4004 -0.4329 179.2206 0.5515 -179.7708 -179.4017 0.276 179.6776 0.0042 0.0238 -179.6496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4852 LenP2D= 17206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.55D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00359 0.00454 0.01090 0.01377 0.01639 0.02087 0.02112 0.02122 0.02186 0.02195 0.02208 0.02220 0.03381 0.03515 0.04323 0.05115 0.05351 0.05474 0.05482 0.05553 0.05571 0.05995 0.07138 0.07604 0.07849 0.08049 0.10058 0.12191 0.14511 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16138 0.17018 0.18042 0.21170 0.22570 0.23318 0.24627 0.24906 0.26418 0.27827 0.28696 0.29387 0.30130 0.32029 0.33742 0.34093 0.34105 0.34115 0.34142 0.34156 0.34165 0.34209 0.34267 0.34389 0.35108 0.35401 0.35470 0.39053 0.42697 0.44454 0.45413 0.47041 0.47686 0.50843 0.53048 RFO step: Lambda=-1.63551292D-06. 1 2 0.00101140 0.00000068 0.00000063 0.00000021 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.66484 1.86953 2.96872 2.90409 2.94348 2.92138 2.94679 2.09247 2.08849 2.68432 2.65712 2.87952 2.08857 2.09646 2.66071 2.09121 2.08912 2.08942 2.08874 2.09128 2.09063 2.67502 2.06893 2.67590 2.07173 2.67780 2.07566 1.93140 1.76953 1.93034 1.95540 1.90966 1.97997 1.91478 1.85068 1.89932 1.95502 1.90435 1.97057 1.88264 1.93658 2.23492 2.11107 1.79178 1.96473 1.93615 1.97668 1.93111 1.86476 1.92628 2.09530 2.26151 1.92686 1.94229 1.93382 1.89054 1.88824 1.88031 1.93875 1.92804 1.94417 1.88913 1.88505 1.87647 2.06967 2.13832 2.07512 2.08834 2.10799 2.08684 2.03349 2.13644 2.11326 2.08869 2.09902 2.09547 -3.13724 0.00199 0.49058 -1.55582 2.64738 -1.53354 2.70324 0.62325 2.60745 0.56105 -1.51894 -0.31694 2.86242 1.72235 -1.38148 -2.41652 0.76283 -1.17310 0.92684 3.01854 -3.10801 -1.00807 1.08364 0.99258 3.09252 -1.09896 -1.03809 1.05854 -3.14037 0.95261 3.04924 -1.14967 3.09410 -1.09245 0.99182 -0.48798 -2.61929 1.57531 1.55506 -0.57625 -2.66484 -2.63499 1.51688 -0.57170 0.01539 -3.11288 3.12231 -0.00596 3.11031 -0.04401 0.00984 3.13870 0.29704 -2.85952 2.42022 -0.73633 -1.76980 1.35683 -0.00105 -3.13714 -3.12644 0.02066 3.13232 -0.00694 0.00299 -3.13628 0.00390 -3.13181 3.14005 0.00434 -3.13899 -0.00327 0.00013 3.13585 0.00053 -0.00015 0.00001 -0.00010 0.00013 -0.00007 -0.00004 -0.00009 -0.00003 0.00025 -0.00008 -0.00024 0.00000 -0.00009 -0.00028 -0.00011 -0.00008 -0.00007 -0.00007 -0.00010 -0.00003 0.00006 -0.00005 0.00031 -0.00005 -0.00012 -0.00008 -0.00009 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00006 -0.00006 0.00014 -0.00009 0.00005 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00013 -0.00012 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00003 0.00004 -0.00005 -0.00006 -0.00002 -0.00001 0.00006 -0.00005 -0.00008 0.00002 0.00006 0.00002 -0.00010 0.00008 -0.00003 -0.00010 0.00013 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00087 0.00020 -0.00004 -0.00010 0.00022 -0.00016 -0.00032 -0.00013 -0.00009 -0.00003 -0.00015 -0.00031 0.00000 0.00007 -0.00027 -0.00007 -0.00011 -0.00011 -0.00010 -0.00006 -0.00011 0.00011 -0.00017 0.00006 -0.00004 -0.00045 -0.00015 0.00020 0.00017 -0.00017 0.00011 -0.00022 0.00018 -0.00007 -0.00017 0.00007 -0.00005 0.00013 -0.00016 0.00018 -0.00009 0.00013 -0.00004 0.00030 0.00002 0.00010 -0.00012 0.00022 -0.00047 -0.00007 -0.00002 0.00009 -0.00007 -0.00018 -0.00016 0.00016 0.00012 0.00015 0.00003 0.00002 -0.00021 0.00004 0.00012 0.00001 -0.00011 0.00045 -0.00034 0.00018 -0.00005 -0.00013 -0.00014 -0.00011 0.00025 -0.00026 0.00007 0.00019 -0.00008 0.00009 -0.00026 -0.00036 -0.00060 -0.00003 -0.00013 -0.00037 0.00011 0.00001 -0.00023 0.00016 0.00001 -0.00004 -0.00019 -0.00017 -0.00032 -0.00085 -0.00081 -0.00085 -0.00084 -0.00080 -0.00084 -0.00087 -0.00084 -0.00088 -0.00021 -0.00013 -0.00025 0.00019 0.00027 0.00015 -0.00002 0.00007 -0.00005 0.00022 0.00017 0.00068 0.00028 0.00022 0.00074 0.00049 0.00043 0.00095 -0.00003 -0.00005 0.00011 0.00009 0.00004 -0.00018 -0.00012 -0.00034 -0.00008 -0.00005 0.00007 0.00010 -0.00045 -0.00043 0.00001 -0.00011 -0.00002 -0.00013 0.00023 0.00006 0.00042 0.00026 -0.00007 -0.00013 0.00005 -0.00001 -0.00014 -0.00008 0.00004 0.00009 0.00071 -0.00040 0.00002 -0.00028 0.00048 -0.00011 0.00002 -0.00017 -0.00002 0.00077 -0.00013 -0.00050 0.00005 -0.00026 -0.00042 -0.00025 -0.00014 -0.00011 -0.00011 -0.00023 0.00003 0.00005 0.00000 0.00069 -0.00007 -0.00005 -0.00015 -0.00122 -0.00013 -0.00008 0.00006 -0.00001 0.00021 -0.00006 0.00007 0.00013 0.00033 0.00018 0.00038 -0.00106 -0.00018 0.00045 -0.00029 -0.00005 -0.00013 0.00030 -0.00036 -0.00001 0.00024 0.00005 0.00051 -0.00056 0.00008 0.00010 0.00006 -0.00013 -0.00003 -0.00009 0.00028 0.00013 0.00044 -0.00040 -0.00046 -0.00003 -0.00011 0.00031 -0.00019 -0.00040 0.00008 0.00032 -0.00019 -0.00019 0.00038 -0.00009 -0.00069 0.00078 0.00088 0.00021 0.00057 0.00026 0.00129 0.00069 0.00038 0.00140 0.00078 0.00047 0.00149 -0.00075 -0.00038 -0.00091 -0.00054 -0.00085 -0.00048 0.00235 0.00231 0.00230 0.00255 0.00251 0.00250 0.00233 0.00229 0.00228 -0.00048 -0.00072 -0.00039 -0.00047 -0.00071 -0.00038 -0.00038 -0.00062 -0.00029 -0.00019 0.00034 -0.00009 0.00008 0.00062 0.00019 -0.00089 -0.00036 -0.00078 0.00071 0.00065 0.00039 0.00033 -0.00065 0.00002 -0.00026 0.00041 -0.00034 -0.00025 -0.00072 -0.00063 -0.00066 -0.00058 -0.00038 -0.00003 -0.00047 -0.00012 -0.00041 0.00025 -0.00106 -0.00040 0.00037 0.00020 0.00002 -0.00015 0.00039 0.00056 -0.00031 -0.00014 0.00158 -0.00020 -0.00001 -0.00038 0.00070 -0.00027 -0.00030 -0.00030 -0.00011 0.00074 -0.00028 -0.00081 0.00005 -0.00019 -0.00068 -0.00032 -0.00025 -0.00022 -0.00020 -0.00029 -0.00009 0.00016 -0.00017 0.00075 -0.00011 -0.00050 -0.00030 -0.00102 0.00004 -0.00025 0.00017 -0.00023 0.00039 -0.00013 -0.00010 0.00020 0.00029 0.00031 0.00022 -0.00088 -0.00026 0.00059 -0.00033 0.00025 -0.00011 0.00040 -0.00048 0.00021 -0.00023 -0.00002 0.00049 -0.00047 0.00001 -0.00008 -0.00010 0.00003 0.00009 0.00006 0.00031 0.00015 0.00023 -0.00036 -0.00034 -0.00003 -0.00023 0.00077 -0.00053 -0.00021 0.00003 0.00019 -0.00033 -0.00030 0.00063 -0.00035 -0.00062 0.00097 0.00080 0.00029 0.00031 -0.00009 0.00069 0.00065 0.00025 0.00103 0.00088 0.00048 0.00127 -0.00059 -0.00037 -0.00095 -0.00073 -0.00101 -0.00079 0.00151 0.00150 0.00145 0.00171 0.00171 0.00166 0.00146 0.00146 0.00141 -0.00070 -0.00085 -0.00064 -0.00029 -0.00044 -0.00022 -0.00040 -0.00055 -0.00034 0.00003 0.00050 0.00060 0.00036 0.00084 0.00093 -0.00040 0.00008 0.00017 0.00069 0.00060 0.00051 0.00042 -0.00062 -0.00016 -0.00038 0.00008 -0.00042 -0.00031 -0.00064 -0.00053 -0.00112 -0.00101 -0.00037 -0.00014 -0.00049 -0.00025 -0.00019 0.00031 -0.00064 -0.00014 0.00031 0.00007 0.00007 -0.00016 0.00025 0.00048 -0.00028 -0.00005 2.66641 1.86933 2.96871 2.90370 2.94418 2.92111 2.94649 2.09217 2.08838 2.68506 2.65684 2.87871 2.08862 2.09627 2.66003 2.09089 2.08888 2.08920 2.08853 2.09099 2.09054 2.67518 2.06876 2.67665 2.07162 2.67730 2.07536 1.93038 1.76957 1.93010 1.95557 1.90943 1.98036 1.91464 1.85058 1.89952 1.95531 1.90465 1.97079 1.88176 1.93632 2.23551 2.11074 1.79203 1.96462 1.93655 1.97621 1.93132 1.86453 1.92626 2.09579 2.26104 1.92687 1.94221 1.93372 1.89057 1.88833 1.88036 1.93906 1.92819 1.94439 1.88877 1.88472 1.87645 2.06944 2.13909 2.07459 2.08812 2.10802 2.08703 2.03316 2.13613 2.11389 2.08834 2.09840 2.09643 -3.13644 0.00229 0.49090 -1.55592 2.64807 -1.53288 2.70349 0.62429 2.60834 0.56153 -1.51768 -0.31753 2.86204 1.72141 -1.38221 -2.41754 0.76204 -1.17159 0.92834 3.02000 -3.10630 -1.00636 1.08530 0.99404 3.09398 -1.09756 -1.03878 1.05770 -3.14101 0.95233 3.04881 -1.14989 3.09370 -1.09301 0.99148 -0.48796 -2.61879 1.57590 1.55542 -0.57542 -2.66391 -2.63539 1.51696 -0.57153 0.01608 -3.11228 3.12282 -0.00554 3.10969 -0.04417 0.00946 3.13878 0.29662 -2.85982 2.41958 -0.73687 -1.77092 1.35582 -0.00143 -3.13727 -3.12693 0.02041 3.13213 -0.00663 0.00235 -3.13642 0.00420 -3.13174 3.14012 0.00418 -3.13874 -0.00279 -0.00015 3.13580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000530 0.000077 0.004606 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.690839e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 11 26 3 4 7 8 5 13 14 6 9 6 15 16 10 17 18 19 20 21 22 11 23 12 24 12 25 1.4102 0.9893 1.571 1.5368 1.5576 1.5459 1.5594 1.1073 1.1052 1.4205 1.4061 1.5238 1.1052 1.1094 1.408 1.1066 1.1055 1.1057 1.1053 1.1067 1.1063 1.4156 1.0948 1.416 1.0963 1.417 1.0984 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 3 3 3 4 4 7 2 2 2 5 5 13 2 2 6 3 3 3 6 6 15 4 4 5 2 2 2 17 17 18 2 2 2 20 20 21 4 4 11 6 6 12 1 1 9 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 26 4 7 8 7 8 8 5 13 14 13 14 14 6 9 9 6 15 16 15 16 16 5 10 10 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 9 12 12 11 25 25 110.6611 101.3866 110.6006 112.036 109.4156 113.4438 109.7086 106.0362 108.8231 112.0147 109.111 112.9052 107.8675 110.9581 128.0515 120.9554 102.6615 112.5706 110.9331 113.2557 110.6445 106.8431 110.3679 120.0521 129.5747 110.401 111.2848 110.8 108.3198 108.1882 107.7336 111.0819 110.4685 111.3925 108.2392 108.0056 107.5139 118.5834 122.5169 118.8958 119.653 120.779 119.5673 116.5102 122.4087 121.081 119.673 120.2648 120.0613 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 26 26 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 13 13 13 14 14 14 2 2 9 9 2 2 6 6 3 3 15 15 16 16 4 4 5 5 4 4 23 23 6 6 24 24 1 1 9 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 12 5 13 14 5 13 14 5 13 14 6 9 6 9 6 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 6 15 16 6 15 16 6 15 16 5 10 5 10 11 23 11 23 4 10 4 10 4 10 12 24 12 24 1 12 1 12 11 25 11 25 10 25 10 -179.7504 0.1142 28.1084 -89.142 151.6835 -87.8652 154.8844 35.7099 149.3961 32.1456 -87.0289 -18.1591 164.0044 98.6835 -79.1531 -138.4566 43.7069 -67.2138 53.1041 172.9499 -178.0757 -57.7579 62.0879 56.8705 177.1883 -62.9659 -59.4779 60.6501 -179.9299 54.5807 174.7088 -65.8712 177.279 -62.5929 56.827 -27.9594 -150.0745 90.2585 89.0981 -33.0169 -152.6839 -150.9739 86.911 -32.756 0.8818 -178.3548 178.8953 -0.3413 178.2077 -2.5216 0.5637 179.8345 17.019 -163.8383 138.6685 -42.1887 -101.4023 77.7405 -0.0602 -179.7447 -179.1317 1.1838 179.4687 -0.3978 0.1711 -179.6954 0.2232 -179.4397 179.9115 0.2486 -179.851 -0.1874 0.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:7,8,10,12,5,3,9,6,11,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26OCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s9;s10s11;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995089 0.000000 5.956962 1.552529 0.000000 3.640769 1.511259 2.353117 0.000000 5.613423 2.481055 1.535988 2.392319 0.000000 4.130419 2.399426 2.340817 1.402439 1.495912 0.000000 5.582585 1.534454 2.547671 2.501444 3.245608 3.299373 0.000000 5.407779 1.530804 2.538482 2.543256 3.782318 3.634028 2.514437 0.000000 2.386253 2.613341 3.706412 1.387555 3.703961 2.422298 3.338542 3.150171 0.000000 3.668400 3.716215 3.686870 2.429622 2.584413 1.385437 4.519141 4.846910 2.825770 0.000000 1.362498 3.846067 4.666500 2.394115 4.251863 2.767998 4.542811 4.483143 1.396837 2.430850 0.000000 2.390263 4.273338 4.659226 2.776686 3.819266 2.388552 5.024496 5.180641 2.432821 1.395750 1.402870 0.000000 6.199803 2.188077 1.099735 2.828754 2.151574 2.804859 3.460118 2.594582 4.049139 4.014018 4.953858 4.940098 0.000000 6.951092 2.222720 1.095567 3.312320 2.193478 3.294437 2.677305 3.046579 4.654137 4.622275 5.668956 5.656338 1.761651 0.000000 6.200470 3.397642 2.185571 3.248538 1.093644 2.164646 4.294174 4.505680 4.480959 2.871829 4.852674 4.204582 2.345374 2.722925 0.000000 6.077116 2.964870 2.187396 2.976553 1.094565 2.137896 3.206571 4.411893 4.230017 3.034936 4.741788 4.263487 3.041277 2.430659 1.792696 0.000000 6.631996 2.180797 2.839448 3.458336 3.809243 4.178259 1.095806 2.758847 4.350055 5.470500 5.601448 6.069756 3.678148 2.560861 4.765819 3.712597 0.000000 5.701748 2.194698 2.784583 2.738038 2.984598 3.134802 1.096189 3.484045 3.635053 4.225015 4.605244 4.849016 3.844248 2.852521 4.052829 2.606869 1.768979 0.000000 5.223779 2.184030 3.507236 2.804425 4.133249 3.853308 1.096224 2.782090 3.179003 4.912759 4.397280 5.128703 4.321271 3.743151 5.201654 4.113909 1.770898 1.764400 0.000000 5.338415 2.185749 2.795049 2.769887 3.935950 3.701002 3.480808 1.096199 3.275267 4.783677 4.446215 5.080196 2.427495 3.472675 4.446309 4.770236 3.784750 4.345731 3.779140 0.000000 6.493425 2.177282 2.797532 3.485965 4.254342 4.433585 2.789865 1.095747 4.214016 5.731345 5.555784 6.193761 2.812292 2.919455 4.920559 4.788571 2.584450 3.793524 3.172983 1.771151 0.000000 5.085933 2.184674 3.503664 2.878116 4.596270 4.185587 2.754696 1.095908 3.023210 5.267726 4.387100 5.337520 3.653770 4.010005 5.403616 5.145240 3.078649 3.778525 2.571087 1.764991 1.769379 0.000000 2.633744 2.900847 4.251748 2.156935 4.548480 3.411504 3.437603 3.000843 1.085247 3.910959 2.159890 3.417203 4.562531 5.104743 5.376478 5.046752 4.351909 3.955697 2.989682 3.220887 4.033027 2.504639 0.000000 4.546441 4.554185 4.219038 3.417036 2.868333 2.156426 5.311062 5.742114 3.910477 1.084741 3.415518 2.159045 4.504269 5.050840 2.823168 3.179514 6.194902 4.882607 5.808181 5.642667 6.551054 6.257385 4.995631 0.000000 2.637408 5.358958 5.678618 3.863872 4.718374 3.372285 6.072417 6.246513 3.417634 2.145461 2.166215 1.087188 5.919367 6.665689 4.967820 5.101688 7.125907 5.828882 6.141104 6.092477 7.268421 6.371853 4.315526 2.473934 0.000000 0.972678 5.744293 6.560766 4.307523 6.026532 4.532656 6.348978 6.255152 3.188843 3.780377 1.913556 2.389823 6.786081 7.572507 6.508153 6.461964 7.419831 6.355929 6.052247 6.130970 7.344472 6.007153 3.578112 4.483771 2.208716 0.000000 1.6310017 0.7383353 0.5747653 -9.89315 -9.88858 -9.88733 -9.88497 -9.88142 -9.87553 -9.87382 -0.98544 -0.79855 -0.74435 -0.69860 -0.66729 -0.63844 -0.61519 -0.58206 -0.54887 -0.53716 -0.50695 -0.45497 -0.43069 -0.42335 -0.41071 -0.39419 -0.38524 -0.37412 -0.35982 -0.35101 -0.34812 -0.33664 -0.31743 -0.30698 -0.30215 -0.29644 -0.28987 -0.27430 -0.27002 -0.26527 -0.21722 -0.18188 -0.02910 -0.00942 0.04362 0.08653 0.09571 0.10420 0.11078 0.12399 0.13107 0.13255 0.14370 0.15636 0.16362 0.16535 0.16857 0.17742 0.18631 0.18750 0.19671 0.20581 0.21442 0.21966 0.22827 0.24735 0.25634 0.25799 0.26989 0.28411 0.28953 0.29465 0.31362 0.31820 0.33698 0.34882 0.35924 0.36402 0.37000 0.38296 0.38859 0.39663 0.40457 0.40590 0.41927 0.42319 0.44240 0.45216 0.46367 0.47117 0.48990 0.49340 0.50653 0.51552 0.55227 0.55560 0.56980 0.60530 0.63222 0.65006 0.66611 0.69515 0.71789 0.72128 0.73410 0.75764 0.76914 0.80669 0.89220 0.90599 0.92919 0.95940 0.96244 0.98813 0.98988 1.00852 1.05163 1.06488 1.09252 1.10135 1.10986 1.13276 1.15125 1.15965 1.17478 1.20431 1.22337 1.26475 1.29098 1.33539 1.34184 1.45070 1.47433 1.73739 22.32184 22.53160 22.57945 22.61165 22.61653 22.65349 22.69701 22.71442 22.72619 22.75326 22.83666 41.53197 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.13223 0.85950 0.94645 0.88063 0.98788 1.18082 1.31799 0.18733 0.39803 0.52614 1.17431 0.81392 0.72674 0.49551 0.85974 0.87524 0.86484 0.03596 -0.01459 -0.04639 1.17430 0.81413 0.72454 0.64108 0.90459 0.84521 0.91620 0.20288 0.06992 0.21825 1.17436 0.81372 0.75531 0.40968 0.91900 0.92808 0.76093 -0.11231 -0.21829 0.21486 1.17420 0.81417 0.72353 0.63091 0.86983 0.90865 0.92573 0.12176 0.17368 0.25696 1.17431 0.81382 0.75287 0.37833 0.92122 0.91385 0.78972 -0.08146 -0.17086 0.20494 1.17424 0.81423 0.72693 0.69253 0.91912 0.92377 0.87648 0.22331 0.24715 0.14515 1.17423 0.81424 0.72633 0.70321 0.92199 0.89777 0.90322 0.23104 0.18514 0.20304 1.17424 0.81400 0.74340 0.54877 0.91290 0.95203 0.80791 0.14953 0.25362 0.25343 1.17433 0.81401 0.74976 0.53849 0.93067 0.94411 0.76798 0.05918 0.19674 0.24271 1.17438 0.81397 0.77733 0.27140 0.85122 0.89732 0.81567 -0.05025 -0.07690 0.19317 1.17428 0.81411 0.74289 0.53929 0.93095 0.90559 0.82179 0.19328 0.04602 0.28485 0.51787 0.25879 0.51982 0.26208 0.51804 0.25319 0.51780 0.24906 0.51536 0.26841 0.51560 0.25345 0.51477 0.26440 0.51427 0.26027 0.51494 0.26692 0.51595 0.27252 0.51670 0.21795 0.52157 0.23192 0.51937 0.26505 0.49417 0.15360 -0.1052 -1.4660 -0.0932 1.4727 -61.6501 -71.8345 -74.7856 4.8285 -0.0017 -0.1662 7.7733 -2.4111 -5.3622 4.8285 -0.0017 -0.1662 -75.1709 -15.5859 2.3600 0.5801 -16.3164 -0.5679 -2.2079 -2.1551 -0.1580 -0.1125 -1418.3625 -763.8247 -261.7864 17.2428 -0.1162 6.6667 -8.3488 4.6420 0.4644 -454.3441 -345.1213 -180.6527 0.3654 0.2668 -13.8778 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 0 148.1171 AuxInfo=1/0/N:7,8,10,12,5,3,9,6,11,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26OCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s9;s10s11;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.047933 0.000000 6.067132 1.570979 0.000000 3.690388 1.536776 2.404773 0.000000 5.726647 2.500616 1.559375 2.417925 0.000000 4.223344 2.437433 2.407322 1.420482 1.523777 0.000000 5.613564 1.557622 2.572182 2.525727 3.272704 3.327651 0.000000 5.429676 1.545929 2.584619 2.577198 3.829102 3.696299 2.537754 0.000000 2.403000 2.646225 3.773556 1.406086 3.753624 2.459588 3.362353 3.174653 0.000000 3.757582 3.768070 3.781051 2.450176 2.652922 1.407986 4.557077 4.916114 2.848870 0.000000 1.410171 3.898838 4.759058 2.425995 4.322537 2.814133 4.578825 4.532850 1.415560 2.449445 0.000000 2.477601 4.343911 4.772968 2.819917 3.907230 2.441381 5.076168 5.258164 2.466346 1.416025 1.417031 0.000000 6.319079 2.194668 1.107287 2.881150 2.188232 2.888790 3.481891 2.626787 4.118989 4.131933 5.058772 5.074484 0.000000 7.048232 2.234060 1.105181 3.357846 2.234858 3.360409 2.677167 3.087339 4.710455 4.720952 5.753123 5.768045 1.788420 0.000000 6.344234 3.440453 2.230732 3.295452 1.105222 2.207556 4.338241 4.585611 4.553539 2.956220 4.944834 4.310150 2.418628 2.791428 0.000000 6.220614 3.012995 2.213272 3.033565 1.109397 2.178228 3.255756 4.479694 4.311110 3.111912 4.838007 4.367290 3.077190 2.455249 1.778433 0.000000 6.655573 2.202842 2.878796 3.493520 3.870803 4.235421 1.106620 2.760206 4.372121 5.539924 5.643288 6.141543 3.704865 2.580643 4.845786 3.796679 0.000000 5.780050 2.213260 2.777272 2.769224 2.982757 3.148210 1.105515 3.510800 3.686273 4.259236 4.665829 4.912053 3.842763 2.810681 4.056609 2.622901 1.793277 0.000000 5.186997 2.207227 3.537338 2.797060 4.144004 3.846371 1.105674 2.815633 3.158652 4.898307 4.377685 5.120493 4.350908 3.756947 5.231416 4.148759 1.791917 1.785864 0.000000 5.381290 2.200200 2.841557 2.809565 3.983529 3.773004 3.511423 1.105311 3.312887 4.866323 4.512913 5.174404 2.461738 3.522111 4.530252 4.837780 3.796693 4.377429 3.816952 0.000000 6.521090 2.193424 2.842120 3.528100 4.309878 4.506473 2.805054 1.106658 4.245939 5.816370 5.614545 6.284543 2.845599 2.958264 5.012238 4.856178 2.570306 3.806026 3.210432 1.792231 0.000000 5.065737 2.204878 3.553536 2.901652 4.639878 4.234696 2.771773 1.106313 3.027441 5.314444 4.411602 5.388343 3.695735 4.049629 5.480509 5.212181 3.067330 3.809407 2.595638 1.789304 1.784797 0.000000 2.591858 2.956158 4.332607 2.197899 4.615062 3.465900 3.494564 3.028532 1.094829 3.943291 2.168003 3.446711 4.633895 5.174886 5.463209 5.151291 4.391258 4.047366 3.015176 3.250983 4.066687 2.511030 0.000000 4.648948 4.619498 4.324823 3.449546 2.949042 2.182686 5.365711 5.827831 3.945155 1.096311 3.441038 2.176942 4.636627 5.170196 2.914887 3.261742 6.288628 4.927085 5.810259 5.738967 6.656094 6.320490 5.039475 0.000000 2.733582 5.441400 5.808398 3.918244 4.826364 3.439093 6.136016 6.332609 3.458010 2.186180 2.184900 1.098394 6.071549 6.796451 5.093972 5.225290 7.210630 5.907510 6.139980 6.195429 7.369426 6.427849 4.345028 2.510591 0.000000 0.989310 5.851325 6.738437 4.409482 6.213794 4.690097 6.428628 6.324277 3.244054 3.938350 1.987916 2.533204 6.975819 7.740282 6.729356 6.677719 7.496955 6.485496 6.049913 6.221356 7.422022 6.022680 3.563953 4.658042 2.365032 0.000000 1.5767977 0.7203471 0.5579557 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4848 LenP2D= 17109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.24D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.837569524901 -501.922598326867 -0.085028801967 -502.094965674526 -0.172367347658 -502.105457450387 -0.010491775861 -502.115111920231 -0.009654469844 -502.115482630621 -0.000370710390 -502.115493357391 -0.000010726771 -502.115497698086 -0.000004340695 -502.115499549800 -0.000001851713 -502.115499598089 -0.000000048289 -502.115499739428 -0.000000141340 -502.115499808516 -0.000000069088 -502.115499816509 -0.000000007992 -502.115499816593 -0.000000000084 -502.115499816601 -0.000000000009 -502.115499816606 -0.000000000004 -502.115499817 16 5.002792507983e+02 -2.572597511296e+03 8.681439003592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13897675e-02 -5.76768449e-01 -3.66655783e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014148907 0.030277927 0.000138686 0.005583367 -0.000848135 0.007088706 0.013457665 -0.004384620 0.000987821 -0.000929779 -0.000322806 0.000853183 0.002465536 0.002018729 0.004653705 0.002679997 -0.008341987 -0.002804567 0.001160878 0.001230211 -0.005627041 -0.001021235 0.003427884 0.001221908 0.002532517 0.013175532 -0.001122903 -0.004449640 -0.003842804 0.000047520 0.010904031 -0.016259395 -0.000332676 -0.006220043 -0.007376785 -0.000335882 -0.000602557 0.002394603 0.004971159 0.007047909 0.001690231 -0.002526141 0.001106082 -0.008406127 0.000183234 0.003156076 -0.005850566 -0.006485484 0.006802339 0.001383837 0.000553049 -0.001701554 -0.005093257 -0.003308146 -0.003170466 0.005253242 -0.001640331 -0.002042265 -0.002226686 0.005186822 0.006795858 0.000977654 -0.000382178 -0.002153569 0.006452977 -0.002255244 -0.002049051 0.007074807 0.000561290 -0.001098557 -0.007301871 0.000215062 -0.008732878 -0.001421684 0.000206431 -0.015371756 -0.003680912 -0.000047983 0.030277927 0.006413425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.123870091608 -502.123911324124 -0.000041232516 -502.123905321808 0.000006002315 -502.123918800963 -0.000013479155 -502.123918988886 -0.000000187923 -502.123919007601 -0.000000018715 -502.123919010533 -0.000000002931 -502.123919010608 -0.000000000075 -502.123919010612 -0.000000000004 -502.123919010622 -0.000000000010 -502.123919011 10 4.994906022743e+02 -2.551775962361e+03 8.582461690767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 O O O O O O O O O O O O O O O O O O O O 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 -18.785916 -9.960790 -9.912398 -9.903090 -9.902202 -9.900007 -9.896993 -9.894489 -9.894104 -9.888567 -9.879530 -9.878752 -0.962518 -0.788497 -0.737442 -0.691496 -0.662439 -0.636284 -0.611172 -0.576453 -0.547699 -0.529757 -0.501491 -0.450214 -0.424208 -0.419222 -0.406603 -0.391291 -0.382309 -0.370983 -0.352018 -0.346659 -0.344364 -0.333417 -0.316512 -0.307160 -0.304106 -0.295798 -0.291078 -0.274895 -0.269363 -0.262580 -0.215376 -0.184167 -0.033314 -0.015970 0.037075 0.083106 0.091123 0.099780 0.101967 0.119566 0.125160 0.128001 0.140078 0.152180 0.156186 0.158969 0.161563 0.170698 0.176658 0.183854 0.193368 0.201936 0.206158 0.211626 0.215997 0.244285 0.244740 0.250739 0.267218 0.278898 0.286511 0.293173 0.305162 0.315299 0.329317 0.340992 0.353909 0.355819 0.363101 0.371310 0.378596 0.395579 0.396271 0.403564 0.410317 0.412605 0.431517 0.441278 0.454422 0.459221 0.482161 0.484140 0.491461 0.510943 0.537586 0.550400 0.564215 0.585274 0.618295 0.636724 0.656494 0.690892 0.711477 0.713576 0.723949 0.748952 0.751442 0.807579 0.882168 0.891139 0.927299 0.956162 0.958132 0.978577 0.983120 1.001286 1.045542 1.052320 1.081027 1.087546 1.107611 1.127327 1.146099 1.151256 1.173258 1.189605 1.202971 1.250180 1.283720 1.331885 1.337160 1.438154 1.468999 1.726688 22.315850 22.523388 22.571276 22.605346 22.612532 22.645503 22.684469 22.699390 22.711085 22.734183 22.811304 41.525467 29.117039 15.957237 15.959611 15.954978 15.955044 15.953165 15.953764 15.953449 15.957235 15.957595 15.956555 15.956492 2.580698 1.433791 1.475402 1.502846 1.563987 1.662163 1.336949 1.446375 1.487588 1.659551 1.293867 1.493806 1.349054 1.268954 1.052747 1.205559 1.119727 1.062517 1.179367 1.101683 1.266931 1.135236 1.749179 1.195824 1.479887 1.637323 1.303290 1.416056 1.418673 1.420223 1.204479 1.609406 1.386712 1.634613 1.473925 1.008786 1.238789 1.193289 1.663120 1.238293 1.129929 1.110972 1.238827 1.219221 1.541839 1.325755 1.175765 1.194122 1.361445 1.018853 0.952282 1.160214 1.345376 1.300700 1.246325 1.385309 1.478938 1.372409 1.257206 1.244410 1.270927 1.463784 1.422280 1.265467 1.672365 1.543780 1.812139 1.676162 1.733755 2.060409 1.837929 1.679242 1.776079 1.800503 2.025893 1.986005 2.309029 2.354905 1.914129 1.887167 2.095323 2.385347 2.121204 1.718725 2.070056 2.078617 1.789979 2.510964 2.480576 2.739204 1.994284 2.231537 2.294315 2.195541 2.396827 2.303500 2.861487 2.262940 3.089782 3.037444 3.004847 2.933494 2.878911 3.001533 3.036705 3.039975 2.859015 2.615747 2.755281 2.607605 2.731599 2.642860 2.632246 2.678417 2.586698 2.700292 2.951757 2.637299 2.651766 3.009341 2.966456 2.923347 2.936057 5.059237 57.409832 57.410774 57.405939 57.402398 57.409829 57.398065 57.390632 57.397240 57.394839 57.389184 57.388188 105.845649 4.994906022743D+02 PT552.800S 2017-06-12T14:23:07.000+02:00 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.417009 0.214711 -0.511101 0.354674 -0.599420 0.303270 -0.742891 -0.760204 -0.609835 -0.417977 0.332683 -0.453055 0.223338 0.218099 0.228774 0.233142 0.216237 0.230954 0.220835 0.225463 0.218137 0.211527 0.265349 0.246503 0.215573 0.352222 0.00000 -9.90001 -9.89699 -9.89449 -9.89410 -9.88857 -9.87953 -9.87875 -0.96252 -0.78850 -0.73744 -0.69150 -0.66244 -0.63628 -0.61117 -0.57645 -0.54770 -0.52976 -0.50149 -0.45021 -0.42421 -0.41922 -0.40660 -0.39129 -0.38231 -0.37098 -0.35202 -0.34666 -0.34436 -0.33342 -0.31651 -0.30716 -0.30411 -0.29580 -0.29108 -0.27489 -0.26936 -0.26258 -0.21538 -0.18417 -0.03331 -0.01597 0.03708 0.08311 0.09112 0.09978 0.10197 0.11957 0.12516 0.12800 0.14008 0.15218 0.15619 0.15897 0.16156 0.17070 0.17666 0.18385 0.19337 0.20194 0.20616 0.21163 0.21600 0.24429 0.24474 0.25074 0.26722 0.27890 0.28651 0.29317 0.30516 0.31530 0.32932 0.34099 0.35391 0.35582 0.36310 0.37131 0.37860 0.39558 0.39627 0.40356 0.41032 0.41261 0.43152 0.44128 0.45442 0.45922 0.48216 0.48414 0.49146 0.51094 0.53759 0.55040 0.56422 0.58527 0.61830 0.63672 0.65649 0.69089 0.71148 0.71358 0.72395 0.74895 0.75144 0.80758 0.88217 0.89114 0.92730 0.95616 0.95813 0.97858 0.98312 1.00129 1.04554 1.05232 1.08103 1.08755 1.10761 1.12733 1.14610 1.15126 1.17326 1.18960 1.20297 1.25018 1.28372 1.33188 1.33716 1.43815 1.46900 1.72669 22.31585 22.52339 22.57128 22.60535 22.61253 22.64550 22.68447 22.69939 22.71109 22.73418 22.81130 41.52547 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78592 -9.96079 -9.91240 -9.90309 -9.90220 -9.90001 -9.89699 -9.89449 -9.89410 -9.88857 -9.87953 -9.87875 -0.96252 -0.78850 -0.73744 -0.69150 -0.66244 -0.63628 -0.61117 -0.57645 -0.54770 -0.52976 -0.50149 -0.45021 -0.42421 -0.41922 -0.40660 -0.39129 -0.38231 -0.37098 -0.35202 -0.34666 -0.34436 -0.33342 -0.31651 -0.30716 -0.30411 -0.29580 -0.29108 -0.27489 -0.26936 -0.26258 -0.21538 -0.18417 -0.03331 -0.01597 0.03708 0.08311 0.09112 0.09978 0.10197 0.11957 0.12516 0.12800 0.14008 0.15218 0.15619 0.15897 0.16156 0.17070 0.17666 0.18385 0.19337 0.20194 0.20616 0.21163 0.21600 0.24429 0.24474 0.25074 0.26722 0.27890 0.28651 0.29317 0.30516 0.31530 0.32932 0.34099 0.35391 0.35582 0.36310 0.37131 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-0.08419 -0.17529 0.28955 -0.24637 0.27065 0.12596 0.11262 0.12229 -0.10975 0.17590 -0.23425 0.36198 0.16927 -0.07345 0.35875 0.00058 0.05197 -0.01863 0.01822 0.00250 -0.00297 0.01918 -0.00435 -0.05279 -0.03516 0.00667 -0.00680 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.13231 0.85944 0.94834 0.89939 0.97661 1.15631 1.32009 0.20126 0.41003 0.53684 1.17439 0.81394 0.72472 0.52323 0.84650 0.86583 0.85505 0.04523 -0.01290 -0.03052 1.17434 0.81417 0.72374 0.65390 0.89527 0.83581 0.91300 0.19131 0.07288 0.21572 1.17442 0.81376 0.75401 0.44348 0.90737 0.91758 0.75397 -0.10360 -0.21752 0.21910 1.17427 0.81419 0.72150 0.65672 0.85315 0.90063 0.91807 0.12517 0.18098 0.23631 1.17437 0.81388 0.75133 0.41641 0.90804 0.90358 0.78232 -0.08413 -0.16442 0.21196 1.17428 0.81425 0.72555 0.70292 0.91236 0.91774 0.86632 0.22146 0.24633 0.14513 1.17426 0.81427 0.72483 0.71326 0.91555 0.88966 0.89854 0.22740 0.18307 0.20540 1.17429 0.81402 0.74387 0.56692 0.90194 0.94502 0.79908 0.13555 0.23934 0.25565 1.17437 0.81405 0.74901 0.55653 0.91583 0.93525 0.76510 0.05051 0.18945 0.25001 1.17448 0.81400 0.77480 0.32285 0.83550 0.87821 0.80858 -0.03419 -0.07750 0.20323 1.17432 0.81416 0.74248 0.54624 0.92515 0.89412 0.81431 0.17390 0.03796 0.28470 0.51445 0.26616 0.51506 0.27262 0.51309 0.26078 0.51167 0.26527 0.51126 0.27770 0.51190 0.26051 0.51104 0.26929 0.51055 0.26733 0.51060 0.27604 0.51154 0.27828 0.51185 0.22725 0.51629 0.24622 0.51361 0.27160 0.48590 0.16342 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.440609 0.194547 -0.490130 0.337442 -0.580980 0.286669 -0.726344 -0.746242 -0.575686 -0.400118 0.300039 -0.407327 0.219394 0.212313 0.226136 0.223061 0.211040 0.227588 0.219665 0.222128 0.213365 0.210190 0.260901 0.237496 0.214784 0.350676 0.00000 -3.23850010e-02 -5.66059147e-01 -3.16173097e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0823 -1.4388 -0.0804 1.4434 -60.6612 -71.8639 -75.3992 4.3173 0.0841 -0.0473 8.6469 -2.5558 -6.0911 4.3173 0.0841 -0.0473 -80.1097 -15.7277 2.5286 0.7455 -13.2545 -1.0191 -1.7305 -1.6197 -0.3980 0.1520 -1427.4111 -790.9493 -265.6475 7.9436 -2.0789 12.6191 -9.6237 2.1392 -1.6016 -462.7988 -355.8710 -187.1289 -0.1500 -1.1248 -12.3632 0 -502.123919 6.681E-9 1.731E-4 6.4287819,-1.9001994,-4.5285826,3.2098196,0.062559,-0.0351698 C01 [X(C11H14O1)] -0.032385 -0.5660591 -0.0316173 @ -0.000568684 0.000298128 -0.000006308 -0.000167060 -0.000070253 0.000206748 -0.000096771 -0.000012620 -0.000014500 0.000139034 0.000434036 -0.000025167 -0.000118043 0.000101019 -0.000140039 -0.000184659 -0.000345369 0.000031538 0.000097798 0.000039919 -0.000174756 0.000058114 -0.000089326 -0.000106926 0.000138595 -0.000025019 0.000058901 0.000483290 -0.000300296 -0.000025913 0.000475480 -0.000498592 -0.000052309 -0.000434855 0.000460246 0.000027963 0.000085738 -0.000009157 -0.000094127 0.000016705 -0.000012476 0.000118900 -0.000026097 0.000029915 0.000038913 -0.000037750 0.000013330 0.000088642 -0.000098900 -0.000038477 -0.000010306 0.000012083 0.000061576 0.000041789 0.000042485 -0.000054852 0.000021790 0.000033923 0.000067646 -0.000046779 -0.000102022 -0.000007804 0.000037745 0.000009055 -0.000005644 0.000049515 -0.000060854 -0.000044389 -0.000024494 0.000027301 0.000045695 -0.000000564 0.000121166 -0.000070851 -0.000007888 0.000154931 0.000033617 0.000007631 148.1171 AuxInfo=1/0/N:7,8,10,12,5,3,9,6,11,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26OCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s9;s10s11;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000078660 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:7,8,10,12,5,3,9,6,11,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26OCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s9;s10s11;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7333.inp" -scrdir="/scratch/" chk=000078660-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 000078660 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000567 0.000173 0.009004 0.002298 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.288483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.9152925482 148 344 148 44 44 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 26 26 26 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 0 148.1171 AuxInfo=1/0/N:7,8,10,12,5,3,9,6,11,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26OCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s9;s10s11;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.047933 0.000000 6.067132 1.570979 0.000000 3.690388 1.536776 2.404773 0.000000 5.726647 2.500616 1.559375 2.417924 0.000000 4.223344 2.437433 2.407322 1.420482 1.523777 0.000000 5.613564 1.557622 2.572182 2.525727 3.272704 3.327651 0.000000 5.429676 1.545928 2.584619 2.577198 3.829101 3.696299 2.537753 0.000000 2.403000 2.646225 3.773556 1.406086 3.753624 2.459588 3.362352 3.174653 0.000000 3.757582 3.768070 3.781051 2.450176 2.652922 1.407986 4.557077 4.916114 2.848870 0.000000 1.410170 3.898838 4.759058 2.425995 4.322538 2.814133 4.578825 4.532849 1.415560 2.449445 0.000000 2.477601 4.343910 4.772967 2.819917 3.907230 2.441381 5.076167 5.258164 2.466346 1.416024 1.417030 0.000000 6.319079 2.194668 1.107286 2.881150 2.188232 2.888789 3.481891 2.626787 4.118989 4.131933 5.058772 5.074484 0.000000 7.048232 2.234059 1.105182 3.357845 2.234858 3.360409 2.677167 3.087339 4.710455 4.720952 5.753123 5.768045 1.788420 0.000000 6.344234 3.440452 2.230732 3.295452 1.105222 2.207556 4.338241 4.585611 4.553539 2.956220 4.944834 4.310150 2.418627 2.791429 0.000000 6.220614 3.012995 2.213271 3.033564 1.109397 2.178227 3.255756 4.479693 4.311110 3.111913 4.838007 4.367289 3.077190 2.455249 1.778433 0.000000 6.655573 2.202842 2.878797 3.493520 3.870804 4.235422 1.106620 2.760205 4.372121 5.539924 5.643288 6.141543 3.704865 2.580643 4.845786 3.796679 0.000000 5.780050 2.213259 2.777273 2.769224 2.982757 3.148211 1.105515 3.510799 3.686273 4.259236 4.665829 4.912053 3.842763 2.810681 4.056609 2.622901 1.793277 0.000000 5.186998 2.207227 3.537338 2.797060 4.144004 3.846372 1.105675 2.815633 3.158652 4.898308 4.377686 5.120493 4.350908 3.756947 5.231417 4.148759 1.791917 1.785864 0.000000 5.381290 2.200200 2.841557 2.809565 3.983529 3.773004 3.511423 1.105311 3.312887 4.866324 4.512913 5.174404 2.461739 3.522111 4.530253 4.837780 3.796693 4.377429 3.816953 0.000000 6.521090 2.193423 2.842120 3.528100 4.309877 4.506473 2.805054 1.106658 4.245938 5.816370 5.614544 6.284543 2.845599 2.958263 5.012238 4.856177 2.570306 3.806025 3.210432 1.792231 0.000000 5.065737 2.204879 3.553536 2.901653 4.639879 4.234697 2.771774 1.106313 3.027442 5.314444 4.411602 5.388343 3.695736 4.049629 5.480509 5.212181 3.067330 3.809407 2.595638 1.789304 1.784797 0.000000 2.591858 2.956159 4.332607 2.197899 4.615062 3.465900 3.494564 3.028532 1.094829 3.943291 2.168003 3.446711 4.633895 5.174886 5.463209 5.151291 4.391258 4.047366 3.015177 3.250983 4.066687 2.511031 0.000000 4.648948 4.619498 4.324823 3.449545 2.949042 2.182686 5.365711 5.827830 3.945155 1.096311 3.441038 2.176943 4.636626 5.170196 2.914886 3.261742 6.288628 4.927085 5.810260 5.738968 6.656093 6.320490 5.039475 0.000000 2.733582 5.441400 5.808398 3.918244 4.826364 3.439093 6.136016 6.332609 3.458010 2.186181 2.184901 1.098395 6.071549 6.796452 5.093973 5.225290 7.210630 5.907510 6.139981 6.195429 7.369426 6.427850 4.345028 2.510592 0.000000 0.989310 5.851325 6.738436 4.409482 6.213794 4.690097 6.428627 6.324277 3.244054 3.938349 1.987915 2.533203 6.975818 7.740282 6.729356 6.677719 7.496955 6.485496 6.049913 6.221356 7.422021 6.022680 3.563953 4.658042 2.365032 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:7,8,10,12,5,3,9,6,11,4,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:26OCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s4;s6;s1s9;s10s11;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5767978 0.7203471 0.5579557 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= 5050 NPrTT= 25494 LenC2= 4848 LenP2D= 17109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.24D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.867006160357 -501.943580724393 -0.076574564035 -502.104649751192 -0.161069026799 -502.113910613261 -0.009260862069 -502.123449155898 -0.009538542637 -502.123905920918 -0.000456765020 -502.123918347871 -0.000012426952 -502.123922989198 -0.000004641328 -502.123922119018 0.000000870181 -502.123922150786 -0.000000031768 -502.123922301761 -0.000000150976 -502.123922372382 -0.000000070620 -502.123922380983 -0.000000008601 -502.123922381085 -0.000000000102 -502.123922381125 -0.000000000040 -502.123922381121 0.000000000004 -502.123922381 16 4.994905936610e+02 -2.551775993023e+03 8.582461844327e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.47D+02 7.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 5.45D+01 1.46D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 1.97D-01 4.61D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 5.11D-05 7.12D-04. 39 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 6.58D-09 6.48D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 6.65D-13 9.56D-08. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 5.42D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.374 0.603 124.988 -0.079 0.037 75.777 262.620 10.230 244.536 -0.115 -0.130 118.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.100S 2017-06-12T14:27:45.000+02:00 -18.78592 -9.96079 -9.91240 -9.90309 -9.90220 -9.90001 -9.89699 -9.89449 -9.89410 -9.88857 -9.87953 -9.87875 -0.96252 -0.78850 -0.73744 -0.69150 -0.66244 -0.63628 -0.61117 -0.57645 -0.54770 -0.52976 -0.50149 -0.45021 -0.42421 -0.41922 -0.40660 -0.39129 -0.38231 -0.37098 -0.35202 -0.34666 -0.34436 -0.33342 -0.31651 -0.30716 -0.30411 -0.29580 -0.29108 -0.27489 -0.26936 -0.26258 -0.21538 -0.18417 -0.03331 -0.01597 0.03708 0.08311 0.09112 0.09978 0.10197 0.11957 0.12516 0.12800 0.14008 0.15218 0.15619 0.15897 0.16156 0.17070 0.17666 0.18385 0.19337 0.20194 0.20616 0.21163 0.21600 0.24429 0.24474 0.25074 0.26722 0.27890 0.28651 0.29317 0.30516 0.31530 0.32932 0.34099 0.35391 0.35582 0.36310 0.37131 0.37860 0.39558 0.39627 0.40356 0.41032 0.41261 0.43152 0.44128 0.45442 0.45923 0.48216 0.48414 0.49146 0.51094 0.53759 0.55040 0.56422 0.58527 0.61829 0.63672 0.65649 0.69089 0.71148 0.71357 0.72395 0.74895 0.75144 0.80758 0.88217 0.89114 0.92730 0.95616 0.95813 0.97858 0.98312 1.00129 1.04554 1.05232 1.08103 1.08755 1.10761 1.12733 1.14610 1.15126 1.17326 1.18960 1.20297 1.25018 1.28372 1.33188 1.33716 1.43816 1.46900 1.72669 22.31585 22.52339 22.57128 22.60535 22.61253 22.64550 22.68447 22.69939 22.71109 22.73418 22.81130 41.52547 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.440607 0.194504 -0.490111 0.337486 -0.581003 0.286673 -0.726341 -0.746240 -0.575705 -0.400125 0.300036 -0.407323 0.219393 0.212312 0.226139 0.223067 0.211041 0.227590 0.219668 0.222127 0.213366 0.210192 0.260904 0.237498 0.214783 0.350676 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.089931 0.194504 -0.058406 0.337486 -0.131797 0.286673 -0.068042 -0.100555 -0.314801 -0.162627 0.300036 -0.192540 0.00000 -3.00030394e-02 5.66543921e-01 2.45486183e-02 1.51373896e+02 6.03266251e-01 1.24987777e+02 -7.94840787e-02 3.70491453e-02 7.57766649e+01 -9.0471 -2.8782 -0.0006 -0.0003 0.0005 6.3068 88.0292 116.0979 173.0455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.0236 116.0965 173.0450 207.9048 223.8591 260.9143 272.9480 311.3415 324.0669 343.2597 369.5061 379.0559 433.1083 455.6825 495.0239 544.4076 588.1037 614.2440 686.5515 727.9097 763.0337 774.5687 796.0437 885.8251 893.8871 897.4430 921.3451 927.3013 946.6261 970.7324 995.4792 1024.3698 1061.6462 1102.0263 1116.5667 1144.2184 1160.0872 1192.2368 1201.9187 1210.9865 1231.1964 1264.0960 1281.0176 1296.0868 1312.3880 1374.5049 1391.0587 1392.7175 1447.3816 1458.0206 1463.7900 1470.0537 1475.8430 1478.2972 1487.9722 1489.0691 1595.9960 1630.2195 2967.9071 2970.1678 2971.3096 2992.4070 3038.4937 3059.5279 3061.9559 3067.2176 3073.0320 3075.6278 3107.2934 3136.1958 3150.6978 3580.5222 3.4047 3.1246 2.6211 2.8518 1.0334 1.1259 2.5905 2.6400 3.1066 1.1255 3.0691 2.5191 4.8873 2.8271 3.2252 3.8918 3.3809 3.7554 3.7186 3.3176 4.8093 2.0840 1.4415 1.5427 1.9005 3.1677 1.5064 1.5697 1.7083 1.6674 1.7294 1.5809 2.3263 1.3940 1.6143 1.4069 1.3801 2.0727 1.9309 2.1429 2.2316 1.4236 2.2277 1.8115 1.6992 1.1991 2.7510 1.5721 2.6458 1.1073 1.0683 1.1107 1.1215 1.0599 1.1242 2.5915 7.4684 6.9905 1.0363 1.0599 1.0390 1.0627 1.0946 1.1013 1.1015 1.0995 1.1001 1.0994 1.0878 1.0960 1.0920 1.0660 0.0155 0.0248 0.0462 0.0726 0.0305 0.0452 0.1137 0.1508 0.1922 0.0781 0.2469 0.2133 0.5401 0.3459 0.4656 0.6796 0.6890 0.8348 1.0327 1.0357 1.6498 0.7367 0.5382 0.7132 0.8947 1.5032 0.7534 0.7953 0.9019 0.9257 1.0097 0.9774 1.5448 0.9974 1.1858 1.0852 1.0943 1.7359 1.6434 1.8515 1.9931 1.3403 2.1538 1.7929 1.7243 1.3348 3.1364 1.7967 3.2657 1.3869 1.3486 1.4142 1.4392 1.3647 1.4665 3.3856 11.2083 10.9459 5.3780 5.5093 5.4047 5.6067 5.9544 6.0739 6.0844 6.0943 6.1208 6.1273 6.1883 6.3513 6.3870 8.0517 0.0288 3.2349 0.4251 1.8975 0.0258 0.2930 1.6207 2.2736 2.1906 140.8847 5.5575 0.6311 4.3226 10.4018 0.9373 1.1278 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