Gaussian 09 GINC-KIMIK2029 CBGUSER 000286832 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.1643999999999 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,17,9,12,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s13;s14;s8s15s16;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25474.inp" -scrdir="/scratch/" chk=000286832.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286832 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 3 4 5 12 9 10 11 8 8 17 10 11 18 19 20 21 22 13 14 15 23 16 24 17 25 17 26 1.6908 1.4374 1.435 1.7338 1.4615 1.4639 1.4418 1.218 1.2178 1.4941 1.502 1.5144 1.098 1.0875 1.0882 1.1119 1.107 1.3979 1.3977 1.3984 1.0983 1.3988 1.0982 1.4003 1.0965 1.4 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 6 6 7 2 2 10 10 11 2 2 9 9 19 3 3 3 9 9 21 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 8 8 15 1 1 1 1 1 1 3 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 12 5 12 12 11 7 17 17 11 18 11 18 18 19 20 19 20 20 9 21 22 21 22 22 13 14 14 15 23 23 16 24 24 17 25 25 17 26 26 15 16 16 106.1392 106.5872 98.0316 121.0323 111.3987 110.8332 116.9363 125.5179 117.2273 117.2548 115.0185 114.1235 120.4512 120.9773 114.4442 114.246 114.3846 121.228 120.6881 114.3283 104.0832 109.7311 108.3309 111.3917 112.2948 110.7445 119.5091 119.5187 120.9722 119.8218 120.5111 119.6659 119.8086 120.5881 119.6022 118.7632 121.031 120.2058 118.7694 120.9985 120.2321 119.0514 119.0843 121.8643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 3 3 4 4 5 5 1 1 1 6 6 7 7 11 11 18 18 2 2 2 10 10 10 18 18 18 1 1 14 14 1 1 13 13 12 12 23 23 12 12 24 24 13 13 25 25 14 14 26 26 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 12 12 12 12 12 12 11 11 11 17 17 17 17 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 13 14 13 14 13 14 9 21 22 15 16 15 16 19 20 19 20 3 21 22 3 21 22 3 21 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 8 16 8 16 8 15 8 15 47.0887 -83.1647 162.2027 91.8412 -88.0676 -157.2548 22.8364 -19.392 160.6992 -171.1614 -51.855 69.1586 -0.4055 179.6422 179.6035 -0.3487 -1.4289 155.5029 -157.3243 -0.3925 130.4839 12.3135 -112.5597 -161.9331 79.8965 -44.9766 -4.5538 -122.7242 112.4026 -179.6949 0.7108 0.2125 -179.3817 179.7019 -0.683 -0.2055 179.4095 -0.0235 179.9707 179.5742 -0.4316 0.0098 -179.9663 -179.6091 0.4149 179.8749 -0.1742 -0.1194 179.8315 -179.868 0.1811 0.1082 -179.8427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 7750 NPrTT= 39723 LenC2= 6592 LenP2D= 21309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.64D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00429 0.00448 0.00827 0.01620 0.01800 0.02010 0.02040 0.02099 0.02104 0.02108 0.02119 0.02244 0.02371 0.02720 0.03449 0.05707 0.05840 0.06231 0.09766 0.10594 0.10832 0.11766 0.13387 0.13663 0.14254 0.15683 0.15872 0.15950 0.15968 0.16009 0.16052 0.16307 0.16513 0.17347 0.20015 0.20343 0.21878 0.22647 0.23021 0.24471 0.25016 0.25246 0.25785 0.26426 0.28541 0.29990 0.31833 0.32699 0.33059 0.33200 0.33675 0.33833 0.33906 0.33986 0.34064 0.34138 0.35005 0.35060 0.36003 0.39632 0.41264 0.41948 0.45571 0.45738 0.46002 0.46197 0.52035 0.55672 0.83664 0.96322 1.01547 RFO step: Lambda=-3.99891067D-08. 1 2 0.00081154 0.00000029 0.00000021 0.00000007 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 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 3.59359 3.06675 3.04740 3.56433 2.86458 2.85003 2.79371 2.43642 2.43559 2.81841 2.83592 2.85756 2.07341 2.07359 2.07114 2.09733 2.09140 2.65483 2.65581 2.66399 2.06781 2.66542 2.06914 2.66778 2.06480 2.66887 2.06481 1.86949 1.86180 1.75526 2.12242 1.92959 1.88844 1.97372 2.17254 2.05497 2.05567 2.02482 1.96845 2.10354 2.07317 2.02323 1.99741 2.00396 2.08237 2.08348 2.02465 1.92464 1.91867 1.84377 1.93098 1.94048 1.90334 2.03833 2.06784 2.17696 2.05336 2.10427 2.12553 2.04674 2.12182 2.11442 2.06902 2.12424 2.08992 2.07464 2.11752 2.09100 2.06751 2.07003 2.14564 -0.02364 -2.32145 1.99298 1.87028 -1.28139 -2.44183 0.68969 -0.07800 3.05352 -1.91644 0.21722 2.26840 -0.00165 3.13880 3.14102 -0.00171 -0.02040 2.65437 -2.71779 -0.04301 1.42765 -0.69875 -2.81645 2.63202 0.50563 -1.61208 -0.94167 -3.06806 1.09742 3.12689 -0.00914 -0.00392 -3.13996 -3.12740 0.03582 0.00325 -3.11671 0.00305 -3.13998 3.13902 -0.00401 -0.00176 -3.13597 3.11830 -0.01591 3.13852 -0.00188 -0.00167 3.14112 -3.13918 0.00122 -0.00486 3.13554 -0.00007 0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00003 -0.00001 0.00007 -0.00004 -0.00005 0.00005 0.00003 0.00002 -0.00008 0.00004 -0.00010 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 0.00006 -0.00003 -0.00023 -0.00007 0.00032 -0.00010 0.00001 -0.00001 0.00001 0.00000 0.00018 -0.00005 -0.00004 -0.00014 0.00008 -0.00003 0.00006 -0.00004 -0.00001 0.00002 0.00010 -0.00009 0.00003 0.00002 -0.00006 0.00000 -0.00011 0.00016 -0.00005 -0.00001 -0.00001 0.00002 0.00007 0.00000 -0.00006 0.00005 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00015 0.00021 0.00042 0.00069 0.00084 0.00076 0.00090 0.00085 0.00100 -0.00034 -0.00030 -0.00033 0.00031 0.00034 0.00033 0.00036 -0.00027 -0.00031 -0.00003 -0.00008 0.00010 0.00013 0.00016 0.00014 0.00017 0.00021 -0.00013 -0.00010 -0.00007 0.00019 0.00011 0.00003 -0.00005 -0.00022 -0.00035 -0.00006 -0.00019 0.00004 0.00002 0.00013 0.00011 0.00001 0.00005 0.00014 0.00017 -0.00007 -0.00009 -0.00004 -0.00007 0.00004 0.00006 0.00000 0.00003 -0.00017 0.00002 0.00005 -0.00010 -0.00009 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00008 0.00009 -0.00012 0.00003 0.00008 0.00000 -0.00002 0.00002 0.00007 -0.00002 0.00004 -0.00002 -0.00004 -0.00001 0.00003 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00009 -0.00006 -0.00007 0.00008 0.00009 0.00000 0.00002 0.00005 0.00007 0.00009 0.00010 0.00009 -0.00015 -0.00022 -0.00017 -0.00024 -0.00007 -0.00006 -0.00002 -0.00001 0.00038 0.00037 0.00038 0.00042 0.00042 0.00042 0.00038 0.00037 0.00037 -0.00011 -0.00003 -0.00013 -0.00004 0.00011 -0.00003 0.00013 -0.00002 0.00004 0.00011 -0.00005 0.00003 -0.00003 -0.00007 0.00011 0.00007 -0.00002 0.00005 -0.00009 -0.00002 0.00002 -0.00005 0.00006 -0.00001 -0.00044 0.00006 0.00005 -0.00003 -0.00013 -0.00009 0.00002 0.00004 0.00004 -0.00007 0.00005 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 0.00007 0.00002 -0.00031 0.00002 0.00020 -0.00007 0.00009 -0.00001 -0.00001 0.00002 0.00025 -0.00007 0.00000 -0.00015 0.00003 -0.00004 0.00009 -0.00007 0.00005 0.00001 0.00009 -0.00008 0.00003 0.00004 -0.00006 -0.00001 -0.00009 0.00016 -0.00007 0.00000 -0.00003 0.00003 0.00009 0.00002 -0.00010 0.00005 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00023 0.00015 0.00035 0.00076 0.00093 0.00076 0.00092 0.00090 0.00106 -0.00025 -0.00020 -0.00024 0.00016 0.00012 0.00016 0.00012 -0.00034 -0.00037 -0.00005 -0.00008 0.00048 0.00050 0.00054 0.00057 0.00059 0.00063 0.00025 0.00027 0.00030 0.00008 0.00007 -0.00009 -0.00010 -0.00011 -0.00038 0.00006 -0.00021 0.00008 0.00013 0.00008 0.00013 -0.00002 -0.00002 0.00025 0.00025 -0.00009 -0.00004 -0.00014 -0.00009 0.00006 0.00001 0.00006 0.00002 3.59314 3.06681 3.04745 3.56431 2.86445 2.84995 2.79373 2.43646 2.43563 2.81834 2.83597 2.85749 2.07341 2.07360 2.07115 2.09732 2.09141 2.65488 2.65578 2.66397 2.06781 2.66542 2.06915 2.66779 2.06480 2.66889 2.06480 1.86955 1.86182 1.75495 2.12244 1.92979 1.88837 1.97381 2.17253 2.05496 2.05569 2.02507 1.96839 2.10355 2.07302 2.02326 1.99737 2.00405 2.08230 2.08353 2.02466 1.92473 1.91858 1.84380 1.93101 1.94042 1.90333 2.03825 2.06800 2.17689 2.05337 2.10425 2.12556 2.04682 2.12184 2.11432 2.06906 2.12421 2.08991 2.07462 2.11752 2.09102 2.06752 2.07006 2.14560 -0.02341 -2.32130 1.99333 1.87104 -1.28046 -2.44107 0.69061 -0.07709 3.05458 -1.91669 0.21702 2.26816 -0.00149 3.13892 3.14118 -0.00159 -0.02074 2.65400 -2.71784 -0.04310 1.42812 -0.69825 -2.81591 2.63259 0.50622 -1.61145 -0.94143 -3.06779 1.09772 3.12697 -0.00907 -0.00402 -3.14006 -3.12751 0.03544 0.00332 -3.11692 0.00313 -3.13985 3.13910 -0.00388 -0.00178 -3.13599 3.11856 -0.01566 3.13843 -0.00192 -0.00180 3.14103 -3.13913 0.00123 -0.00480 3.13556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.002433 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.857708e-08 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 1 1 2 2 3 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 3 4 5 12 9 10 11 8 8 17 10 11 18 19 20 21 22 13 14 15 23 16 24 17 25 17 26 1.9016 1.6229 1.6126 1.8862 1.5159 1.5082 1.4784 1.2893 1.2889 1.4914 1.5007 1.5122 1.0972 1.0973 1.096 1.1099 1.1067 1.4049 1.4054 1.4097 1.0942 1.4105 1.0949 1.4117 1.0926 1.4123 1.0926 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 1 6 6 7 2 2 10 10 11 2 2 9 9 19 3 3 3 9 9 21 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 8 8 15 1 1 1 1 1 1 3 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 12 5 12 12 11 7 17 17 11 18 11 18 18 19 20 19 20 20 9 21 22 21 22 22 13 14 14 15 23 23 16 24 24 17 25 25 17 26 26 15 16 16 107.1137 106.6733 100.569 121.6059 110.5572 108.1994 113.0859 124.4775 117.7412 117.7814 116.0134 112.7841 120.5241 118.7841 115.9223 114.4434 114.8185 119.311 119.3747 116.0037 110.274 109.9316 105.6401 110.6369 111.1813 109.0536 116.788 118.4784 124.7309 117.6491 120.5661 121.7841 117.2693 121.5716 121.1473 118.5459 121.7102 119.7439 118.8683 121.325 119.8054 118.4595 118.6042 122.9363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 12 3 3 4 4 5 5 1 1 1 6 6 7 7 11 11 18 18 2 2 2 10 10 10 18 18 18 1 1 14 14 1 1 13 13 12 12 23 23 12 12 24 24 13 13 25 25 14 14 26 1 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 12 12 12 12 12 12 11 11 11 17 17 17 17 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 11 13 14 13 14 13 14 9 21 22 15 16 15 16 19 20 19 20 3 21 22 3 21 22 3 21 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 8 16 8 16 8 15 8 -1.3546 -133.0091 114.1892 107.159 -73.4182 -139.9065 39.5163 -4.469 174.9538 -109.8041 12.4457 129.9699 -0.0948 179.84 179.967 -0.0982 -1.169 152.0842 -155.7178 -2.4646 81.7981 -40.0353 -161.3707 150.8037 28.9703 -92.3651 -53.9538 -175.7871 62.8775 179.1578 -0.5239 -0.2248 -179.9065 -179.1866 2.0526 0.1864 -178.5744 0.1748 -179.9073 179.8523 -0.2298 -0.1008 -179.6778 178.6656 -0.9114 179.824 -0.1078 -0.0955 179.9727 -179.8619 0.0698 -0.2783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.1643999999999 AuxInfo=1/0/N:15,16,13,14,10,11,17,9,12,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s13;s14;s8s15s16;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948966 0.000000 1.690766 3.504440 0.000000 1.437448 4.927193 2.505215 0.000000 1.435027 5.756318 2.510634 2.500473 0.000000 6.641158 9.841645 7.075896 7.466837 7.080761 0.000000 6.642063 9.424627 7.063314 7.099884 7.457799 2.165587 0.000000 5.995292 9.089720 6.446779 6.657615 6.643744 1.217955 1.217783 0.000000 3.929632 1.461466 2.331250 4.277148 4.574052 8.863083 8.715423 8.221535 0.000000 5.252293 1.463928 3.738104 5.483323 5.719406 10.313455 10.183289 9.697603 1.502007 0.000000 2.673226 2.510210 1.441814 2.944250 3.271861 8.502166 8.387941 7.839262 1.514365 2.618180 0.000000 1.733756 5.828094 2.585293 2.625022 2.614366 4.938813 4.939514 4.261553 4.814678 6.282849 3.935709 0.000000 2.710670 6.742432 3.388475 3.867561 2.966702 4.131886 4.727212 3.774095 5.560720 6.994125 4.803651 1.397930 0.000000 2.710594 6.023252 3.348610 2.992341 3.867606 4.727232 4.133274 3.774589 5.279211 6.764016 4.562881 1.397682 2.432843 0.000000 4.012009 7.707188 4.568382 5.019841 4.354716 2.735008 3.575397 2.495036 6.591677 8.048660 6.009002 2.419492 1.398373 2.812666 0.000000 4.012220 7.083029 4.539022 4.377324 5.016000 3.575329 2.735984 2.495194 6.354883 7.848663 5.817502 2.419480 2.812477 1.398794 2.447558 0.000000 4.501158 7.838667 5.020415 5.202097 5.188843 2.319713 2.319907 1.494142 6.921107 8.413929 6.419665 2.767413 2.408466 2.408640 1.400286 1.399978 0.000000 4.039355 2.157156 2.355498 4.616779 4.733380 8.112069 8.029805 7.522320 1.098043 2.271447 2.207982 4.541381 5.127706 4.965580 6.003761 5.865361 6.313333 0.000000 5.499800 2.152541 4.182298 5.607651 5.813539 11.050976 10.944285 10.432256 2.265510 1.087544 2.858231 6.755550 7.502496 7.313830 8.659046 8.495480 9.086091 3.207639 0.000000 6.119619 2.154694 4.517017 6.465230 6.549630 10.693274 10.625956 10.136564 2.260223 1.088210 3.575384 7.001171 7.593069 7.472631 8.558106 8.451128 8.932976 2.622566 1.828128 0.000000 2.844502 2.566726 2.097076 2.538542 3.655116 8.893268 8.543377 8.114712 2.181297 3.076806 1.111933 4.174405 5.267033 4.562299 6.449395 5.884715 6.688955 2.971106 3.157226 4.122244 0.000000 2.963414 3.218474 2.075642 3.353847 3.059035 9.039410 9.123012 8.473045 2.188783 2.848750 1.107018 4.431646 5.126780 5.282791 6.429280 6.555459 7.027101 2.921426 2.764651 3.777125 1.825891 0.000000 2.865339 6.925112 3.496651 4.192978 2.585763 4.802438 5.697277 4.656656 5.617728 6.950305 4.814224 2.172425 1.098287 3.428385 2.163784 3.910737 3.406260 5.241328 7.376616 7.525943 5.417194 4.905861 0.000000 2.866670 5.621690 3.428605 2.624932 4.203627 5.696812 4.803000 4.656431 5.111632 6.532643 4.378123 2.172927 3.428845 1.098176 3.910821 2.163384 3.405821 4.955862 7.031843 7.308619 4.124498 5.193754 4.336199 0.000000 4.887413 8.533882 5.387461 5.992044 4.994119 2.426249 3.907823 2.701400 7.344553 8.755304 6.818442 3.420861 2.176862 3.909098 1.096531 3.436111 2.169834 6.699209 9.372432 9.191596 7.355911 7.143425 2.507279 5.007245 0.000000 4.887477 7.515202 5.343045 5.021217 5.992416 3.908771 2.428134 2.702296 6.964915 8.427340 6.517437 3.420745 3.909039 2.177003 3.436460 1.096656 2.169942 6.478197 9.103165 9.014278 6.463302 7.343287 5.007297 2.506115 4.333112 0.000000 0.8345669 0.1822078 0.1676034 -18.78363 -18.78321 -14.24731 -10.00359 -9.98665 -9.97688 -9.97496 -9.97214 -9.97198 -9.96855 -9.96850 -9.96147 -7.96755 -5.98717 -5.98461 -5.98287 -1.19926 -1.14054 -1.03035 -1.00900 -1.00460 -0.98375 -0.86323 -0.80058 -0.74518 -0.73345 -0.69343 -0.62528 -0.61763 -0.60945 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191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.36506 -18.82308 -18.82302 -18.81296 -18.78499 -18.78363 -18.78321 -14.24731 -10.00359 -9.98665 -9.97688 -9.97496 -9.97214 -9.97198 -9.96855 -9.96850 -9.96147 -7.96755 -5.98717 -5.98461 -5.98287 -1.19926 -1.14054 -1.03035 -1.00900 -1.00460 -0.98375 -0.86323 -0.80058 -0.74518 -0.73345 -0.69343 -0.62528 -0.61763 -0.60945 -0.56970 -0.55848 -0.55055 -0.52822 -0.52149 -0.49117 -0.49081 -0.46266 -0.46038 -0.45077 -0.45016 -0.43945 -0.43624 -0.42340 -0.42312 -0.39598 -0.37751 -0.36676 -0.36545 -0.35280 -0.31200 -0.31108 -0.30764 -0.30256 -0.29634 -0.28982 -0.28854 -0.28446 -0.28043 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0.01635 0.01865 0.07911 -0.05772 0.03099 0.00461 0.00122 0.04372 0.02763 0.00762 -0.02093 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74092 1.22754 0.97502 1.00601 1.17207 0.32020 1.80018 1.79822 1.80105 0.20822 0.20861 0.20709 0.75409 0.72461 0.76386 0.50994 0.41505 0.22759 1.13266 0.85900 0.97447 0.94885 1.03604 1.33037 0.97584 0.26830 0.47728 0.27868 1.13242 0.85927 0.93877 0.95908 1.01720 1.07557 1.32682 0.27154 0.39645 0.50167 1.13252 0.85903 0.95901 1.01890 1.20149 1.11442 1.09980 0.43486 0.35655 0.35525 1.13253 0.85901 0.96092 1.01114 1.22988 1.21338 0.97203 0.44711 0.42691 0.26054 1.13261 0.85891 0.98407 0.90744 1.21860 1.03423 1.09377 0.34613 0.32633 0.26668 1.13261 0.85891 0.98415 0.90739 1.29352 1.08929 0.96373 0.39047 0.35882 0.18921 1.15950 0.83052 0.90166 0.55753 1.02437 0.98794 0.97096 0.20224 0.26691 0.05643 1.17439 0.81409 0.76977 0.50935 0.89973 0.91763 0.76070 0.05255 0.08803 0.05586 1.17434 0.81427 0.76673 0.59665 0.89543 0.97554 0.74947 0.09327 0.21304 0.08872 1.17438 0.81419 0.75259 0.61545 0.68667 0.93837 0.98352 -0.00386 0.09709 0.18738 1.17423 0.81386 0.75271 0.54286 0.85931 0.85617 0.95554 -0.05850 0.19842 0.00192 1.17437 0.81402 0.75503 0.55437 0.90092 0.76350 0.95459 -0.02093 0.14919 0.15130 1.17437 0.81402 0.75508 0.55372 0.91499 0.77570 0.92814 0.03416 0.18454 0.05573 1.17436 0.81404 0.75627 0.55796 0.91660 0.77677 0.93108 0.10766 0.19919 0.09865 1.17436 0.81404 0.75633 0.55808 0.90280 0.76738 0.95424 0.08098 0.18162 0.14336 1.17442 0.81393 0.77452 0.35885 0.79294 0.82699 0.95336 -0.01008 0.16954 -0.22998 0.51100 0.22625 0.51812 0.25296 0.51784 0.24926 0.50294 0.23096 0.51258 0.25702 0.50474 0.20764 0.50506 0.20948 0.50338 0.19890 0.50325 0.19887 1.5422 -1.4929 1.3316 2.5259 -117.1950 -110.3525 -111.0362 -12.6584 3.6304 -6.5094 -4.3338 2.5087 1.8250 -12.6584 3.6304 -6.5094 188.5418 -66.5089 7.5554 -8.3692 -4.7480 67.3512 -42.9595 -8.5941 0.3554 -12.9959 -6609.2724 -932.0162 -736.4953 -159.4286 93.6428 44.6573 -121.4101 -18.7744 -184.3045 -1154.3044 -1337.7647 -309.2511 -107.6666 13.2405 62.6593 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 0 250.1643999999999 AuxInfo=1/0/N:15,16,13,14,10,11,17,9,12,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s13;s14;s8s15s16;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.899759 0.000000 1.901644 3.236059 0.000000 1.622855 3.687189 2.840103 0.000000 1.612613 5.458002 2.824267 2.824398 0.000000 6.804848 7.590585 7.490098 7.701878 7.204778 0.000000 6.815660 6.462744 7.335624 7.360589 7.684968 2.281402 0.000000 6.113615 6.459723 6.745596 6.859152 6.775596 1.289297 1.288861 0.000000 3.782229 1.515869 2.453865 3.859707 5.128464 8.276107 7.448714 7.269553 0.000000 4.801472 1.508172 3.806517 4.403793 6.265264 9.070653 7.916649 7.947894 1.500704 0.000000 2.829581 2.568099 1.478367 2.965242 3.971058 8.514033 8.013358 7.621304 1.512157 2.616082 0.000000 1.886164 3.901576 2.913698 2.888069 2.838681 4.960921 4.961223 4.227713 4.245684 5.216225 3.917586 0.000000 2.814211 5.212838 3.831033 4.042316 3.037651 4.175283 4.807168 3.783967 5.451373 6.532208 5.067754 1.404874 0.000000 2.839136 3.139331 3.484553 3.272857 4.123892 4.812228 4.180132 3.788932 3.934677 4.608747 4.075457 1.405393 2.489684 0.000000 4.130627 5.819772 4.989121 5.206000 4.440732 2.766127 3.649100 2.494807 6.260502 7.246913 6.148150 2.408130 1.409722 2.861286 0.000000 4.145573 4.073214 4.727189 4.634538 5.239895 3.650974 2.770115 2.497168 4.998686 5.580598 5.360984 2.404378 2.853751 1.410479 2.481057 0.000000 4.622211 5.319835 5.326272 5.413844 5.336133 2.382606 2.382744 1.491436 6.040539 6.812342 6.239528 2.736278 2.425349 2.430543 1.411727 1.412303 0.000000 4.321388 2.188582 2.748957 4.718484 5.531426 8.131609 7.365851 7.183223 1.097200 2.245360 2.222848 4.543658 5.578193 4.257469 6.269724 5.132391 6.050363 0.000000 4.923503 2.201869 4.164673 4.194459 6.357293 9.723493 8.578797 8.592643 2.251328 1.097298 2.827228 5.597113 6.966675 5.062870 7.782044 6.141681 7.400102 3.178524 0.000000 5.806032 2.205322 4.694872 5.477572 7.265264 9.502888 8.195446 8.355604 2.250982 1.096002 3.561340 6.047655 7.317272 5.315325 7.904709 6.104171 7.349548 2.566965 1.860062 0.000000 2.712293 2.713548 2.129797 2.248201 3.931503 8.791532 8.222746 7.858764 2.168273 2.739639 1.109858 4.006018 5.254180 4.123874 6.380400 5.489087 6.446358 3.126567 2.545612 3.809791 0.000000 3.599137 3.496481 2.071857 3.791386 4.424365 9.425022 9.015189 8.586847 2.172744 3.161926 1.106722 4.856285 5.888552 5.135402 7.019176 6.401317 7.208861 2.613492 3.290489 3.964553 1.805155 0.000000 2.907582 5.936450 3.973010 4.284942 2.520858 4.860078 5.791797 4.684058 5.958477 7.140621 5.334326 2.175898 1.094239 3.467987 2.193099 3.947418 3.433552 6.080172 7.517170 7.979915 5.526278 6.012675 0.000000 2.968298 2.218480 3.373359 2.946241 4.484430 5.791244 4.854770 4.681725 3.250456 3.670990 3.552119 2.187547 3.475618 1.094940 3.955880 2.187689 3.434206 3.761559 4.059182 4.400057 3.476891 4.653930 4.360212 0.000000 5.005100 6.883331 5.857923 6.156753 5.040573 2.418299 3.968533 2.689087 7.258483 8.297386 7.102097 3.416806 2.190992 3.953356 1.092643 3.458550 2.171957 7.198130 8.850205 8.937861 7.370313 7.913888 2.560401 5.048074 0.000000 5.026187 4.138922 5.462175 5.298489 6.240008 3.973329 2.425676 2.693789 5.272197 5.605559 5.878857 3.411872 3.945873 2.187649 3.458901 1.092650 2.173143 5.392580 6.192417 5.976582 5.982955 6.934275 5.039777 2.544931 4.340455 0.000000 0.6637773 0.2378213 0.1895367 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= 186 186 186 186 186 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 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 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 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 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 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 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 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 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 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 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= 7750 NPrTT= 39723 LenC2= 6761 LenP2D= 21880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.32D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1250.36180426657 -1250.46070459086 -0.098900324294 -1247.94488180550 2.515822785367 -1250.69960566434 -2.754723858847 -1250.92245878865 -0.222853124310 -1250.97315047395 -0.050691685299 -1250.99411328005 -0.020962806098 -1250.99903244278 -0.004919162735 -1251.00393086478 -0.004898421996 -1251.00406272053 -0.000131855747 -1251.00407759082 -0.000014870297 -1251.00408258487 -0.000004994043 -1251.00409889948 -0.000016314611 -1251.00409176731 0.000007132167 -1251.00410098017 -0.000009212858 -1251.00410119220 -0.000000212028 -1251.00410125076 -0.000000058567 -1251.00410130568 -0.000000054914 -1251.00410131623 -0.000000010553 -1251.00410131644 -0.000000000205 -1251.00410131654 -0.000000000109 -1251.00410131652 0.000000000022 -1251.00410132 22 1.248568781978e+03 -5.612215701961e+03 1.777863549229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06738844e-01 -5.87370253e-01 5.23883814e-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 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.049192370 -0.099581210 -0.033644532 0.001353613 0.004008801 -0.038058588 -0.003320528 -0.053300590 -0.008885750 0.057623294 0.132528032 -0.136422830 0.021272279 0.041424304 0.194310638 -0.048745471 -0.033973698 0.075659287 -0.029812840 0.007876288 -0.091278767 0.066547479 0.022170621 0.013256656 -0.001498025 0.000778532 0.009912191 0.004735823 -0.007914162 0.008878241 0.014688028 0.003540023 0.001698526 -0.049790540 -0.015921128 -0.009493896 0.004280273 -0.002454467 0.015340219 0.006819106 0.004182729 -0.013733390 -0.007131649 -0.003429262 0.007686380 -0.004476572 0.001290854 -0.010192373 0.005518945 0.001161160 0.001410898 0.001671253 -0.000324096 0.003610758 0.002697788 0.005790870 0.005724572 -0.000511798 -0.006430701 0.003170203 0.003037785 -0.003315947 0.002291692 0.002829189 0.001109090 -0.001434584 0.000611722 0.000920473 -0.002621214 -0.000070557 -0.000350582 0.002596292 0.000721205 0.000737217 -0.002521101 0.000142568 -0.000523152 0.002740472 0.194310638 0.040070368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1251.10273223621 -1251.10276667655 -0.000034440335 -1251.10276447559 0.000002200957 -1251.10276697398 -0.000002498391 -1251.10276698408 -0.000000010104 -1251.10276707325 -0.000000089170 -1251.10276710896 -0.000000035704 -1251.10276711032 -0.000000001365 -1251.10276711059 -0.000000000271 -1251.10276711060 -0.000000000005 -1251.10276711063 -0.000000000029 -1251.10276711 11 1.246363415972e+03 -5.600118648263e+03 1.773947922059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.330168 -18.821181 -18.821074 -18.817943 -18.805287 -18.802275 -18.801929 -14.231663 -10.005082 -9.999604 -9.984552 -9.978416 -9.977957 -9.970076 -9.968173 -9.966581 -9.965925 -7.921213 -5.941195 -5.939281 -5.938393 -1.131116 -1.016482 -0.990007 -0.976288 -0.934108 -0.918901 -0.851495 -0.779643 -0.739916 -0.710343 -0.685809 -0.637029 -0.618424 -0.611662 -0.565147 -0.560775 -0.526837 -0.504764 -0.489291 -0.485310 -0.482591 -0.461757 -0.456192 -0.451095 -0.444837 -0.437809 -0.430749 -0.416526 -0.407271 -0.386936 -0.376051 -0.366717 -0.359162 -0.345427 -0.307834 -0.297241 -0.291506 -0.289806 -0.283421 -0.279771 -0.276944 -0.276023 -0.273171 -0.263200 -0.258316 -0.240308 -0.162799 -0.141936 -0.097142 -0.093311 -0.055274 -0.025488 -0.010424 0.000637 0.009288 0.037400 0.053434 0.066895 0.089246 0.090690 0.098804 0.112193 0.120390 0.125554 0.135330 0.139103 0.148198 0.156343 0.173245 0.189062 0.195880 0.200772 0.213774 0.220657 0.229136 0.256873 0.270413 0.274004 0.285318 0.288492 0.291175 0.297294 0.301876 0.308081 0.313208 0.326505 0.334704 0.341229 0.354521 0.359475 0.364275 0.365223 0.371571 0.390075 0.392550 0.401771 0.420099 0.435065 0.449682 0.454221 0.478277 0.494477 0.518332 0.521975 0.540357 0.543412 0.565451 0.580088 0.595859 0.601377 0.617309 0.633610 0.651066 0.659062 0.672953 0.701390 0.707770 0.721335 0.733493 0.738961 0.766714 0.779234 0.788514 0.804412 0.813487 0.846466 0.855193 0.861292 0.877918 0.888641 0.907040 0.919254 0.950235 0.979280 0.994691 1.023281 1.029901 1.031280 1.055215 1.083199 1.126608 1.181154 1.198534 1.245844 1.293155 1.332727 1.343318 1.365789 1.430240 1.451139 1.528869 1.571335 1.672674 1.727240 5.021688 5.054305 5.119121 7.336310 22.212619 22.352255 22.482130 22.518693 22.524050 22.572983 22.581609 22.660546 22.725318 31.320701 41.366999 41.403687 41.428299 41.442781 41.473330 41.534941 191.571929 121.098158 29.116608 29.116774 29.118774 29.118543 29.117925 29.118579 22.046762 15.954890 15.953303 15.957467 15.957705 15.957931 15.954364 15.954294 15.954411 15.953876 18.407201 17.468875 17.475725 17.477299 2.501735 2.578235 2.315828 2.819989 2.669337 2.871567 1.582800 1.899408 1.651488 2.154187 2.005680 2.366792 2.030518 1.593801 1.698655 1.564914 1.888542 2.002132 1.710623 2.025536 1.760940 1.567580 1.430648 2.344782 1.417042 1.791928 1.335926 2.013710 1.784572 1.126780 1.383185 1.633340 1.820941 1.891217 1.861315 1.482151 1.949425 2.262609 1.827898 2.182556 2.145343 2.373037 2.359333 2.309167 2.593526 2.321528 2.431772 3.321976 2.522829 1.459882 2.638284 2.877479 2.754736 2.196066 2.243767 2.944395 1.934851 1.731937 1.345014 1.682621 1.576932 1.421844 1.655614 1.628793 2.102760 1.587113 1.801388 1.653293 1.234302 1.578386 1.241669 2.255414 2.049022 1.522050 1.376444 1.642123 1.792611 1.545734 1.702487 1.752445 1.615749 1.669418 1.400690 1.732433 1.812249 1.581232 1.661354 1.785028 2.079432 2.586441 1.879024 2.127846 2.025569 2.017074 2.162777 2.163172 1.659591 1.893622 1.961179 2.135458 2.310305 2.170027 2.530230 2.527292 2.318320 2.371926 3.421745 2.713627 2.469144 2.244199 2.052652 2.586635 2.574780 2.624190 2.510901 2.404401 2.472261 2.497091 2.594820 2.515751 2.690864 2.515764 2.681150 2.626146 2.355459 2.572159 2.860862 2.892589 2.837353 2.831465 2.709213 2.866504 2.935742 3.071160 2.986145 3.069964 2.919056 3.122282 2.988759 2.687775 2.716015 2.636746 2.764338 2.691603 3.399727 3.227633 4.052105 4.117204 3.617382 4.183880 4.816906 5.015864 5.120929 5.353329 13.834201 13.858217 13.866503 29.727452 57.408559 57.414612 57.409638 57.399115 57.402286 57.395777 57.377383 57.396866 57.384857 80.066856 105.857164 105.853801 105.851656 105.851436 105.844774 105.838526 495.368898 1.246363415972D+03 PT6526.700S 2018-04-16T03:39:33.000+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 S O O O O O O N C C C C C C C C C H H H H H H H H H 1.139710 -0.281510 -0.478799 -0.531829 -0.513440 -0.168783 -0.168107 0.041937 -0.042097 -0.367465 -0.245761 -0.096527 -0.196375 -0.190436 -0.332585 -0.333191 0.375510 0.262747 0.228924 0.232900 0.266096 0.230400 0.287612 0.285460 0.297724 0.297885 0.00000 -18.80228 -18.80193 -14.23166 -10.00508 -9.99960 -9.98455 -9.97842 -9.97796 -9.97008 -9.96817 -9.96658 -9.96593 -7.92121 -5.94120 -5.93928 -5.93839 -1.13112 -1.01648 -0.99001 -0.97629 -0.93411 -0.91890 -0.85149 -0.77964 -0.73992 -0.71034 -0.68581 -0.63703 -0.61842 -0.61166 -0.56515 -0.56077 -0.52684 -0.50476 -0.48929 -0.48531 -0.48259 -0.46176 -0.45619 -0.45109 -0.44484 -0.43781 -0.43075 -0.41653 -0.40727 -0.38694 -0.37605 -0.36672 -0.35916 -0.34543 -0.30783 -0.29724 -0.29151 -0.28981 -0.28342 -0.27977 -0.27694 -0.27602 -0.27317 -0.26320 -0.25832 -0.24031 -0.16280 -0.14194 -0.09714 -0.09331 -0.05527 -0.02549 -0.01042 0.00064 0.00929 0.03740 0.05343 0.06690 0.08925 0.09069 0.09880 0.11219 0.12039 0.12555 0.13533 0.13910 0.14820 0.15634 0.17325 0.18906 0.19588 0.20077 0.21377 0.22066 0.22914 0.25687 0.27041 0.27400 0.28532 0.28849 0.29118 0.29729 0.30188 0.30808 0.31321 0.32651 0.33470 0.34123 0.35452 0.35948 0.36428 0.36522 0.37157 0.39007 0.39255 0.40177 0.42010 0.43507 0.44968 0.45422 0.47828 0.49448 0.51833 0.52198 0.54036 0.54341 0.56545 0.58009 0.59586 0.60138 0.61731 0.63361 0.65107 0.65906 0.67295 0.70139 0.70777 0.72134 0.73349 0.73896 0.76671 0.77923 0.78851 0.80441 0.81349 0.84647 0.85519 0.86129 0.87792 0.88864 0.90704 0.91925 0.95024 0.97928 0.99469 1.02328 1.02990 1.03128 1.05522 1.08320 1.12661 1.18115 1.19853 1.24584 1.29315 1.33273 1.34332 1.36579 1.43024 1.45114 1.52887 1.57133 1.67267 1.72724 5.02169 5.05430 5.11912 7.33631 22.21262 22.35225 22.48213 22.51869 22.52405 22.57298 22.58161 22.66055 22.72532 31.32070 41.36700 41.40369 41.42830 41.44278 41.47333 41.53494 191.57193 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 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6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74108 1.22730 0.97852 1.00436 1.15755 0.57164 1.79734 1.79618 1.79631 0.20938 0.20975 0.20794 0.69970 0.67947 0.70492 0.48166 0.47505 0.26739 1.13272 0.85899 0.97418 0.96750 0.97019 1.33613 1.00370 0.29131 0.48614 0.29649 1.13273 0.85902 0.97034 0.94948 1.07390 1.02589 1.19627 0.32866 0.40591 0.43657 1.13289 0.85885 0.98436 1.01867 1.12885 1.10489 1.01799 0.43852 0.42693 0.38704 1.13289 0.85882 0.98716 1.01191 1.21264 1.14180 0.90060 0.47757 0.44157 0.32321 1.13277 0.85880 0.99306 0.93110 1.04145 1.09504 1.14621 0.27358 0.38035 0.34109 1.13277 0.85880 0.99323 0.93096 1.36019 1.02483 0.89752 0.44577 0.34201 0.20588 1.15967 0.83046 0.89555 0.64487 0.98926 0.96564 0.95304 0.15775 0.27880 0.09726 1.17446 0.81409 0.77161 0.49433 0.81143 0.93834 0.80873 0.09167 0.11533 -0.01974 1.17442 0.81426 0.76716 0.60426 0.73471 0.97175 0.88430 0.06799 0.21490 0.10664 1.17438 0.81418 0.74860 0.63646 0.78104 0.94562 0.87766 0.09064 0.12710 0.13512 1.17449 0.81385 0.75719 0.59862 0.80977 0.83177 0.91665 -0.03138 0.19740 0.00039 1.17438 0.81405 0.75577 0.56330 0.88757 0.78672 0.94133 -0.07614 0.19482 0.17527 1.17439 0.81400 0.75899 0.56356 0.96005 0.76217 0.89093 0.11965 0.13334 -0.00333 1.17439 0.81405 0.75773 0.56358 0.94904 0.76908 0.89376 0.14688 0.17626 0.08537 1.17439 0.81405 0.75835 0.56517 0.89289 0.78021 0.93792 0.04771 0.20506 0.16968 1.17443 0.81399 0.77325 0.35824 0.81501 0.82910 0.91776 -0.08815 0.15987 -0.15026 0.51362 0.22783 0.51194 0.25825 0.51252 0.25285 0.50018 0.23703 0.50686 0.25743 0.50336 0.19428 0.49832 0.17215 0.50403 0.19513 0.50394 0.19388 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 S O O O O O O N C C C C C C C C C H H H H H H H H H 0.994464 -0.317365 -0.378768 -0.498998 -0.488169 -0.193455 -0.191983 0.027702 -0.000253 -0.340391 -0.330808 -0.068744 -0.217079 -0.173750 -0.330151 -0.345421 0.396759 0.258557 0.229811 0.234632 0.262786 0.235708 0.302365 0.329530 0.300837 0.302183 0.00000 1.66067325e+00 -9.18623550e-01 -2.51235189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2210 -2.3349 -0.6386 4.8659 -104.7974 -112.1962 -113.2615 -18.6931 -14.0602 -4.1843 5.2876 -2.1112 -3.1765 -18.6931 -14.0602 -4.1843 183.0589 -71.4487 -52.9472 -11.4208 -15.9323 7.4817 -13.9446 -22.0835 -20.9956 7.4913 -4978.3808 -963.6332 -1249.8413 -387.2100 -427.6896 -188.8481 -363.9710 -320.2175 -392.3047 -959.3428 -996.2203 -391.8005 -128.3512 -114.4050 -102.4136 0 -1251.1027671 4.885E-9 2.213E-5 3.9312207,-1.5696008,-2.3616199,-13.8978982,-10.4533814,-3.1109004 C01 [X(C9H9N1O6S1)] 1.6606733 -0.9186235 -0.2512352 @ 0.000011515 -0.000082850 -0.000004750 0.000049582 -0.000020415 0.000020944 -0.000034725 0.000057565 -0.000012925 0.000016216 0.000008764 -0.000009364 -0.000016340 -0.000004344 0.000054275 -0.000028732 0.000006354 0.000007665 0.000002021 -0.000002395 -0.000046895 0.000040414 0.000017561 0.000004628 -0.000030654 0.000061482 -0.000011583 -0.000019204 -0.000014193 -0.000009020 -0.000015966 -0.000030499 0.000007564 0.000053329 0.000006139 -0.000014483 -0.000023509 -0.000007325 0.000007150 -0.000017078 -0.000008371 0.000034922 0.000006158 -0.000001516 -0.000005383 0.000006186 0.000005563 -0.000018410 -0.000014564 0.000000169 -0.000009396 -0.000000274 -0.000006615 -0.000011020 0.000001535 0.000008415 0.000012282 0.000011689 0.000007561 -0.000000164 -0.000004445 -0.000001846 0.000016890 0.000006019 -0.000010253 0.000004482 -0.000001110 -0.000009419 0.000002356 -0.000001409 0.000010318 -0.000005423 -0.000003151 -0.000000560 -0.000008392 0.000006499 0.000010710 -0.000005949 250.1643999999999 AuxInfo=1/0/N:15,16,13,14,10,11,17,9,12,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s13;s14;s8s15s16;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000286832 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H9NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.1643999999999 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,17,9,12,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s13;s14;s8s15s16;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26903.inp" -scrdir="/scratch/" chk=000286832-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 000286832 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000136 0.000052 0.053964 0.021010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269348e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1328.7045780188 196 456 196 67 67 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 0 250.1643999999999 AuxInfo=1/0/N:15,16,13,14,10,11,17,9,12,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s13;s14;s8s15s16;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.899759 0.000000 1.901644 3.236059 0.000000 1.622856 3.687189 2.840103 0.000000 1.612613 5.458001 2.824267 2.824398 0.000000 6.804848 7.590584 7.490097 7.701878 7.204778 0.000000 6.815660 6.462744 7.335624 7.360589 7.684967 2.281402 0.000000 6.113615 6.459723 6.745596 6.859152 6.775595 1.289297 1.288862 0.000000 3.782229 1.515869 2.453864 3.859706 5.128464 8.276107 7.448714 7.269553 0.000000 4.801472 1.508172 3.806517 4.403792 6.265264 9.070653 7.916649 7.947894 1.500705 0.000000 2.829580 2.568099 1.478367 2.965241 3.971058 8.514032 8.013358 7.621303 1.512156 2.616082 0.000000 1.886164 3.901576 2.913699 2.888069 2.838680 4.960921 4.961223 4.227713 4.245684 5.216225 3.917585 0.000000 2.814211 5.212838 3.831033 4.042317 3.037651 4.175282 4.807168 3.783966 5.451373 6.532208 5.067754 1.404875 0.000000 2.839136 3.139331 3.484554 3.272857 4.123891 4.812227 4.180132 3.788932 3.934678 4.608748 4.075457 1.405393 2.489683 0.000000 4.130627 5.819772 4.989122 5.206001 4.440732 2.766127 3.649100 2.494806 6.260502 7.246914 6.148150 2.408131 1.409722 2.861286 0.000000 4.145573 4.073213 4.727188 4.634538 5.239894 3.650973 2.770115 2.497168 4.998686 5.580599 5.360983 2.404378 2.853751 1.410478 2.481057 0.000000 4.622211 5.319834 5.326273 5.413844 5.336133 2.382605 2.382744 1.491436 6.040539 6.812342 6.239528 2.736277 2.425349 2.430542 1.411727 1.412304 0.000000 4.321388 2.188582 2.748956 4.718483 5.531426 8.131608 7.365851 7.183222 1.097200 2.245361 2.222848 4.543658 5.578192 4.257470 6.269724 5.132391 6.050363 0.000000 4.923503 2.201870 4.164672 4.194458 6.357293 9.723492 8.578797 8.592643 2.251328 1.097297 2.827228 5.597113 6.966675 5.062871 7.782044 6.141680 7.400101 3.178524 0.000000 5.806032 2.205322 4.694871 5.477571 7.265264 9.502887 8.195446 8.355604 2.250982 1.096002 3.561341 6.047655 7.317272 5.315326 7.904709 6.104171 7.349548 2.566966 1.860062 0.000000 2.712293 2.713549 2.129797 2.248201 3.931503 8.791532 8.222746 7.858765 2.168272 2.739639 1.109858 4.006019 5.254180 4.123874 6.380400 5.489087 6.446359 3.126567 2.545611 3.809791 0.000000 3.599136 3.496481 2.071857 3.791385 4.424365 9.425021 9.015189 8.586847 2.172744 3.161926 1.106722 4.856285 5.888552 5.135402 7.019176 6.401316 7.208861 2.613492 3.290489 3.964554 1.805154 0.000000 2.907582 5.936450 3.973011 4.284942 2.520858 4.860077 5.791797 4.684057 5.958478 7.140622 5.334325 2.175898 1.094239 3.467986 2.193098 3.947418 3.433551 6.080172 7.517170 7.979915 5.526278 6.012675 0.000000 2.968298 2.218480 3.373359 2.946241 4.484430 5.791243 4.854769 4.681724 3.250457 3.670990 3.552119 2.187547 3.475618 1.094940 3.955880 2.187688 3.434206 3.761559 4.059182 4.400057 3.476892 4.653930 4.360212 0.000000 5.005100 6.883331 5.857923 6.156753 5.040573 2.418299 3.968533 2.689087 7.258483 8.297387 7.102096 3.416806 2.190992 3.953355 1.092643 3.458550 2.171957 7.198130 8.850205 8.937861 7.370313 7.913888 2.560400 5.048073 0.000000 5.026187 4.138921 5.462174 5.298489 6.240008 3.973328 2.425676 2.693789 5.272197 5.605559 5.878857 3.411871 3.945873 2.187648 3.458900 1.092650 2.173143 5.392581 6.192417 5.976582 5.982956 6.934275 5.039776 2.544930 4.340454 0.000000 C9H9NO6S 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 0 250.1643999999999 AuxInfo=1/0/N:15,16,13,14,10,11,17,9,12,8,6,7,4,5,2,3,1/E:(1,2)(3,4)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,11.1,12.1,13.1,14.1/rA:26SOOO1O1O1O1NCCCC3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s2;s2s9;s3s9;s1;s12;s12;s13;s14;s8s15s16;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6637774 0.2378213 0.1895368 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= 7750 NPrTT= 39723 LenC2= 6761 LenP2D= 21880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.32D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1250.39179057869 -1250.45025519518 -0.058464616491 -1236.31161480042 14.138640394764 -1250.27087308425 -13.959258283836 -1250.05628072688 0.214592357377 -1251.08313983147 -1.026859104591 -1251.03800321740 0.045136614063 -1250.99971622311 0.038286994300 -1251.09491745337 -0.095201230264 -1251.10257256702 -0.007655113651 -1251.10263680213 -0.000064235111 -1251.10264675476 -0.000009952629 -1251.10267067941 -0.000023924647 -1251.10272894882 -0.000058269412 -1251.10269524652 0.000033702299 -1251.10272959085 -0.000034344327 -1251.10273143328 -0.000001842431 -1251.10273143266 0.000000000616 -1251.10273149786 -0.000000065202 -1251.10273151709 -0.000000019224 -1251.10273151770 -0.000000000611 -1251.10273151838 -0.000000000687 -1251.10273151853 -0.000000000149 -1251.10273151855 -0.000000000015 -1251.10273152 24 1.246363686469e+03 -5.600119178595e+03 1.773948182588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200977. 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= 19306 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= 1.07D-14 1.23D-09 XBig12= 4.82D+02 1.06D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 3.54D+02 2.45D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 1.59D+00 1.54D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 2.69D-03 6.05D-03. 73 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 5.06D-07 9.29D-05. 17 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 3.16D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 9.31D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.790 0.790 161.709 8.448 16.012 94.140 376.485 22.978 409.890 36.419 80.921 241.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1433.900S 2018-04-16T03:45:42.000+02:00 -88.33016 -18.82118 -18.82108 -18.81792 -18.80528 -18.80227 -18.80193 -14.23166 -10.00508 -9.99960 -9.98455 -9.97842 -9.97795 -9.97007 -9.96817 -9.96658 -9.96592 -7.92121 -5.94119 -5.93928 -5.93839 -1.13112 -1.01648 -0.99001 -0.97629 -0.93410 -0.91890 -0.85149 -0.77964 -0.73992 -0.71034 -0.68581 -0.63703 -0.61842 -0.61166 -0.56515 -0.56077 -0.52683 -0.50476 -0.48929 -0.48531 -0.48259 -0.46176 -0.45619 -0.45109 -0.44484 -0.43780 -0.43075 -0.41653 -0.40727 -0.38693 -0.37605 -0.36672 -0.35916 -0.34543 -0.30783 -0.29724 -0.29150 -0.28980 -0.28342 -0.27976 -0.27694 -0.27602 -0.27317 -0.26319 -0.25832 -0.24031 -0.16280 -0.14193 -0.09714 -0.09331 -0.05527 -0.02546 -0.01042 0.00064 0.00929 0.03740 0.05343 0.06691 0.08925 0.09070 0.09882 0.11219 0.12039 0.12557 0.13533 0.13910 0.14821 0.15636 0.17328 0.18908 0.19589 0.20079 0.21379 0.22068 0.22920 0.25688 0.27043 0.27401 0.28535 0.28847 0.29116 0.29729 0.30189 0.30810 0.31318 0.32654 0.33472 0.34124 0.35457 0.35949 0.36430 0.36522 0.37160 0.39009 0.39256 0.40178 0.42009 0.43507 0.44968 0.45423 0.47830 0.49451 0.51831 0.52197 0.54035 0.54345 0.56544 0.58007 0.59586 0.60137 0.61736 0.63360 0.65106 0.65905 0.67294 0.70141 0.70776 0.72134 0.73351 0.73896 0.76673 0.77923 0.78852 0.80444 0.81346 0.84646 0.85520 0.86129 0.87792 0.88865 0.90704 0.91924 0.95023 0.97930 0.99470 1.02326 1.02993 1.03129 1.05524 1.08321 1.12660 1.18116 1.19853 1.24588 1.29315 1.33273 1.34331 1.36576 1.43023 1.45113 1.52889 1.57134 1.67272 1.72725 5.02171 5.05429 5.11914 7.33632 22.21262 22.35225 22.48213 22.51870 22.52406 22.57299 22.58161 22.66055 22.72532 31.32070 41.36701 41.40369 41.42830 41.44278 41.47334 41.53494 191.57194 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 S O O O O O O N C C C C C C C C C H H H H H H H H H 0.994628 -0.317403 -0.378926 -0.499090 -0.488206 -0.193454 -0.191989 0.027724 -0.000165 -0.340435 -0.330436 -0.068863 -0.217044 -0.173653 -0.330168 -0.345361 0.396662 0.258472 0.229819 0.234645 0.262676 0.235668 0.302368 0.329522 0.300851 0.302159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O O N C C C C C C C C C 0.994628 -0.317403 -0.378926 -0.499090 -0.488206 -0.193454 -0.191989 0.027724 0.258307 0.124029 0.167908 -0.068863 0.085323 0.155869 -0.029317 -0.043203 0.396662 0.00000 1.52820946e+00 1.03697567e+00 -5.04443397e-01 2.12790310e+02 7.89724835e-01 1.61708792e+02 8.44752110e+00 1.60118717e+01 9.41395478e+01 -7.1244 -4.4809 -0.0022 -0.0012 0.0008 8.5214 26.5189 44.4439 48.7999 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 26.3427 44.4313 48.7614 64.5080 82.1540 86.2762 109.7671 137.7429 181.9575 202.2660 221.1191 239.2744 251.7205 283.7844 332.8856 367.2764 375.5975 410.5229 412.5275 438.9867 484.2483 491.7214 505.4043 532.5645 610.7201 659.6899 679.7357 691.1652 731.3786 782.3378 814.6658 829.1394 851.2293 862.6304 870.8250 920.0022 932.7099 968.8026 987.1473 992.4076 1000.5916 1027.0777 1041.8827 1086.0333 1095.3529 1109.6997 1112.7186 1142.7335 1178.9057 1217.4255 1229.8613 1252.0883 1291.0460 1320.5125 1372.5070 1391.4465 1393.0826 1423.3126 1427.7077 1453.5502 1478.1115 1578.5742 1604.1783 2970.2678 3044.5638 3072.5169 3119.3577 3149.3467 3165.5158 3182.4775 3189.2938 3191.0839 5.7403 8.6745 5.3059 7.4726 4.5771 5.7931 9.1553 9.2707 8.6050 12.3882 9.4742 5.0095 6.1756 6.1909 7.0033 2.5876 11.6271 3.3919 5.7139 4.5085 9.6228 3.8397 7.2365 7.1872 7.1066 5.0195 8.8079 5.5823 4.2632 9.6873 2.9456 13.0119 1.2447 2.9175 1.5215 3.9831 1.6380 17.3833 2.8273 1.7855 1.3787 1.2456 2.3090 4.0098 1.5116 1.3333 1.3618 1.6411 1.2744 7.5152 1.4628 1.2700 1.2576 1.2717 6.4588 5.6509 1.6885 6.0318 1.1263 2.0580 1.1775 6.0486 8.3103 1.0598 1.1016 1.0532 1.0919 1.0941 1.0909 1.1189 1.0945 1.0959 0.0023 0.0101 0.0074 0.0183 0.0182 0.0254 0.0650 0.1036 0.1679 0.2986 0.2729 0.1690 0.2306 0.2938 0.4572 0.2057 0.9664 0.3368 0.5729 0.5119 1.3295 0.5470 1.0891 1.2010 1.5617 1.2870 2.3977 1.5712 1.3436 3.4934 1.1518 5.2704 0.5314 1.2791 0.6798 1.9863 0.8396 9.6129 1.6232 1.0361 0.8133 0.7742 1.4768 2.7865 1.0686 0.9673 0.9935 1.2626 1.0436 6.5626 1.3036 1.1731 1.2350 1.3065 7.1685 6.4462 1.9306 7.1994 1.3526 2.5618 1.5157 8.8804 12.6001 5.5091 6.0160 5.8582 6.2598 6.3934 6.4404 6.6771 6.5594 6.5749 0.5952 0.6425 0.6042 1.6326 4.4565 6.8446 7.6631 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