Gaussian 09 GINC-KIMIK2023 CBGUSER 000210312 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.20979999999992 0 1 AuxInfo=1/0/N:13,12,10,8,7,9,11,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,10.1,11.1/rA:28SSOO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s7;s6;s8;s1s9;s10;s12;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18073.inp" -scrdir="/scratch/" chk=000210312.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 000210312 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 32 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 2 11 3 4 5 28 7 9 20 8 14 15 10 16 17 11 18 19 12 21 22 23 24 13 25 26 27 2.0566 1.8217 1.6791 1.4242 1.4219 0.9717 1.4965 1.4967 1.0272 1.537 1.1116 1.1133 1.5345 1.1095 1.1074 1.5273 1.1144 1.1163 1.501 1.109 1.1114 1.1101 1.113 1.3314 1.0921 1.0802 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 7 7 9 6 6 6 8 8 14 7 7 7 10 10 16 6 6 6 11 11 18 8 8 8 12 12 21 1 1 1 9 9 23 10 10 13 12 12 26 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 3 4 5 4 5 5 28 9 20 20 8 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 12 21 22 21 22 22 9 23 24 23 24 24 13 25 25 26 27 27 102.5909 97.4867 109.8862 109.8265 105.526 106.6609 123.9873 117.2464 111.7864 109.7043 109.433 109.0274 113.0989 107.7358 110.2261 109.8829 106.7944 110.9951 109.4883 110.4683 110.299 109.7343 105.7261 107.0361 108.9131 113.2454 110.2742 111.1072 106.2663 111.3902 109.987 110.1215 111.0048 108.7 105.4624 109.6372 110.9671 106.8482 112.3416 110.8872 105.9734 123.6506 114.8185 121.5257 123.156 124.0265 112.8174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 2 2 2 1 4 5 9 9 9 20 20 20 7 7 7 20 20 20 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 8 8 21 21 22 22 10 10 25 25 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 2 2 2 11 11 11 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 3 4 5 9 23 24 28 28 28 8 14 15 8 14 15 11 18 19 11 18 19 10 16 17 10 16 17 10 16 17 12 21 22 12 21 22 12 21 22 1 23 24 1 23 24 1 23 24 13 25 13 25 13 25 26 27 26 27 72.3425 -178.1072 -38.4371 -81.5985 43.0789 158.1644 134.051 20.9359 -112.5951 175.374 52.3719 -65.4165 53.7914 -69.2107 173.0009 166.8567 47.6416 -70.355 -71.4044 169.3806 51.3839 175.7142 53.71 -62.3287 -59.5824 178.4134 62.3748 57.8497 -64.1545 179.8068 179.2384 55.727 -60.083 -59.2312 177.2574 61.4474 56.8541 -66.6572 177.5328 -176.8899 59.2334 -59.1445 -58.5571 177.5662 59.1883 59.0023 -64.8743 176.7478 -136.1382 44.6795 -13.2078 167.61 102.3526 -76.8297 -178.9651 1.0413 0.1641 -179.8295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 6786 NPrTT= 32701 LenC2= 5649 LenP2D= 17616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.65D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00253 0.00302 0.00330 0.00386 0.00408 0.00449 0.00623 0.00729 0.01251 0.01687 0.02986 0.03018 0.03529 0.04096 0.04116 0.04418 0.04802 0.04925 0.05358 0.05423 0.05495 0.05678 0.05832 0.08209 0.08713 0.09114 0.09348 0.11375 0.12125 0.12564 0.12609 0.12714 0.12852 0.12901 0.13533 0.14745 0.15994 0.16004 0.16019 0.16280 0.16917 0.19631 0.21226 0.21472 0.21935 0.21961 0.21993 0.22146 0.22537 0.22726 0.23948 0.25499 0.27946 0.28890 0.29382 0.30500 0.31998 0.32199 0.32265 0.32436 0.32443 0.32465 0.32648 0.32704 0.32709 0.32878 0.33047 0.33162 0.34605 0.35235 0.36016 0.36942 0.43444 0.53063 0.58364 0.62935 1.08250 RFO step: Lambda=-2.75738247D-07. 1 2 3 0.00242127 0.00000884 0.00000000 0.00000900 0.00000191 0.00000191 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 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 4.69278 3.53162 3.52037 3.05619 3.07147 1.89683 2.78566 2.77369 1.94262 2.91244 2.11313 2.09485 2.93234 2.09215 2.09556 2.91107 2.09148 2.10645 2.86252 2.09253 2.09970 2.09935 2.08938 2.56363 2.08255 2.07084 2.07384 1.64909 1.68719 2.03762 1.86462 1.87415 1.88440 2.07180 1.86903 2.05741 1.98438 1.98781 1.94295 1.95525 1.88329 1.90840 1.91303 1.85858 1.95766 1.89954 1.91756 1.92048 1.90166 1.86467 1.89804 1.88529 1.99389 1.91632 1.90365 1.86571 1.96260 1.91889 1.89130 1.91634 1.90775 1.86415 1.95217 1.86289 1.87597 1.93062 1.95340 1.88486 2.18800 2.01816 2.07702 2.12356 2.12203 2.03760 1.81529 -2.49024 -0.12364 -1.77102 0.34280 2.36134 2.78775 0.68014 -1.57298 -3.05209 1.08808 -0.95225 0.83814 -1.30487 2.93798 2.85173 0.77281 -1.30056 -1.03991 -3.11883 1.09099 -3.13810 1.01588 -1.02021 -0.96840 -3.09761 1.14948 1.06288 -1.06633 -3.10242 -3.08408 1.05813 -0.97336 -0.96686 -3.10784 1.14386 1.07212 -1.06886 -3.10035 -3.05313 1.15594 -0.94676 -0.99374 -3.06785 1.11262 1.04528 -1.02884 -3.13154 -2.13548 1.00266 0.00693 -3.13811 2.04646 -1.09858 3.14126 -0.00129 0.00322 -3.13933 -0.00004 -0.00006 0.00003 0.00007 0.00007 0.00000 -0.00004 -0.00007 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00019 -0.00011 0.00001 -0.00003 -0.00013 0.00008 -0.00006 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00060 -0.00101 0.00022 0.00006 -0.00025 0.00003 0.00001 -0.00036 -0.00008 0.00002 -0.00005 -0.00002 0.00010 -0.00002 -0.00001 0.00039 -0.00002 0.00000 -0.00005 0.00000 -0.00002 0.00012 0.00010 0.00001 -0.00002 -0.00002 -0.00002 0.00014 0.00217 -0.00105 -0.00033 -0.00056 -0.00115 0.00108 -0.00081 0.00018 -0.00029 0.00029 -0.00007 -0.00008 -0.00003 0.00001 0.00009 0.00008 -0.00008 0.00005 0.00005 0.00007 -0.00008 0.00000 0.00017 0.00006 0.00013 -0.00011 -0.00017 -0.00009 -0.00005 -0.00010 0.00000 0.00000 0.00008 0.00008 0.00011 0.00009 0.00078 0.00002 -0.00046 -0.00050 -0.00008 0.00008 0.00001 0.00001 -0.00005 0.00004 -0.00149 -0.00120 -0.00096 0.00039 0.00053 0.00037 -0.01043 -0.01002 -0.01025 0.00047 0.00055 0.00052 0.00012 0.00021 0.00017 -0.00106 -0.00105 -0.00106 -0.00095 -0.00094 -0.00095 0.00126 0.00119 0.00113 0.00112 0.00106 0.00100 0.00128 0.00121 0.00116 0.00032 0.00043 0.00039 0.00037 0.00048 0.00044 0.00036 0.00047 0.00043 0.00092 0.00074 0.00168 0.00102 0.00084 0.00178 0.00076 0.00057 0.00151 0.00276 0.00262 0.00259 0.00245 0.00273 0.00259 -0.00017 -0.00038 -0.00003 -0.00023 -0.00022 0.00024 0.00035 0.00012 0.00014 0.00000 -0.00006 0.00003 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00052 -0.00046 0.00023 0.00000 -0.00025 0.00005 -0.00028 0.00015 0.00026 -0.00006 0.00002 0.00013 0.00001 -0.00006 -0.00003 -0.00008 -0.00002 0.00007 -0.00002 0.00000 0.00000 -0.00002 -0.00010 -0.00004 0.00002 -0.00003 0.00016 0.00000 -0.00004 -0.00007 -0.00003 0.00004 0.00008 0.00003 0.00004 0.00008 -0.00033 -0.00001 0.00012 0.00010 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00128 -0.00112 -0.00126 -0.00004 0.00002 0.00002 0.00060 0.00088 0.00098 0.00038 0.00035 0.00037 -0.00001 -0.00004 -0.00002 -0.00040 -0.00029 -0.00027 0.00012 0.00024 0.00026 -0.00035 -0.00037 -0.00038 -0.00021 -0.00023 -0.00024 -0.00035 -0.00038 -0.00039 -0.00001 0.00002 0.00004 0.00006 0.00009 0.00011 0.00003 0.00006 0.00008 -0.00058 -0.00070 -0.00089 -0.00071 -0.00083 -0.00102 -0.00064 -0.00075 -0.00095 0.00153 0.00141 0.00143 0.00131 0.00154 0.00142 -0.00011 -0.00027 0.00001 -0.00015 -0.00081 -0.00077 0.00056 0.00019 -0.00011 0.00002 -0.00005 -0.00033 -0.00007 0.00005 -0.00002 -0.00002 0.00010 -0.00002 -0.00001 0.00028 -0.00001 0.00004 -0.00006 -0.00001 -0.00003 0.00005 0.00010 0.00000 -0.00003 -0.00003 -0.00003 0.00017 0.00268 -0.00152 -0.00011 -0.00055 -0.00140 0.00113 -0.00109 0.00033 -0.00003 0.00023 -0.00004 0.00005 -0.00002 -0.00005 0.00006 0.00000 -0.00010 0.00011 0.00004 0.00007 -0.00009 -0.00002 0.00007 0.00001 0.00015 -0.00014 -0.00001 -0.00009 -0.00010 -0.00017 -0.00003 0.00004 0.00016 0.00011 0.00015 0.00016 0.00045 0.00000 -0.00035 -0.00041 -0.00010 0.00010 0.00000 0.00000 -0.00008 0.00009 -0.00276 -0.00233 -0.00222 0.00035 0.00055 0.00038 -0.00984 -0.00915 -0.00926 0.00085 0.00091 0.00089 0.00011 0.00016 0.00015 -0.00147 -0.00134 -0.00133 -0.00083 -0.00070 -0.00069 0.00091 0.00082 0.00076 0.00092 0.00082 0.00076 0.00093 0.00083 0.00077 0.00031 0.00045 0.00043 0.00043 0.00057 0.00055 0.00039 0.00054 0.00051 0.00034 0.00004 0.00079 0.00032 0.00001 0.00076 0.00012 -0.00018 0.00057 0.00428 0.00403 0.00402 0.00377 0.00427 0.00401 -0.00028 -0.00065 -0.00002 -0.00038 4.69197 3.53085 3.52093 3.05638 3.07136 1.89685 2.78562 2.77336 1.94254 2.91249 2.11311 2.09483 2.93245 2.09213 2.09556 2.91135 2.09147 2.10648 2.86246 2.09252 2.09967 2.09939 2.08948 2.56364 2.08252 2.07082 2.07381 1.64926 1.68988 2.03610 1.86451 1.87360 1.88300 2.07293 1.86794 2.05774 1.98435 1.98804 1.94291 1.95531 1.88327 1.90835 1.91309 1.85858 1.95755 1.89965 1.91759 1.92054 1.90158 1.86465 1.89811 1.88531 1.99404 1.91617 1.90364 1.86562 1.96250 1.91872 1.89127 1.91638 1.90791 1.86426 1.95232 1.86305 1.87642 1.93062 1.95306 1.88445 2.18790 2.01827 2.07701 2.12355 2.12194 2.03769 1.81253 -2.49256 -0.12586 -1.77067 0.34335 2.36172 2.77791 0.67099 -1.58224 -3.05123 1.08899 -0.95136 0.83825 -1.30471 2.93813 2.85026 0.77147 -1.30189 -1.04074 -3.11953 1.09030 -3.13719 1.01670 -1.01946 -0.96749 -3.09679 1.15024 1.06380 -1.06550 -3.10165 -3.08377 1.05858 -0.97293 -0.96642 -3.10726 1.14441 1.07252 -1.06832 -3.09984 -3.05278 1.15598 -0.94598 -0.99342 -3.06784 1.11338 1.04540 -1.02902 -3.13098 -2.13120 1.00669 0.01096 -3.13434 2.05073 -1.09457 3.14098 -0.00194 0.00321 -3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000030 0.009973 0.002421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.793319e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 2 11 3 4 5 28 7 9 20 8 14 15 10 16 17 11 18 19 12 21 22 23 24 13 25 26 27 2.4833 1.8689 1.8629 1.6173 1.6254 1.0038 1.4741 1.4678 1.028 1.5412 1.1182 1.1085 1.5517 1.1071 1.1089 1.5405 1.1068 1.1147 1.5148 1.1073 1.1111 1.1109 1.1057 1.3566 1.102 1.0958 1.0974 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 1 1 1 3 3 4 2 7 7 9 6 6 6 8 8 14 7 7 7 10 10 16 6 6 6 11 11 18 8 8 8 12 12 21 1 1 1 9 9 23 10 10 13 12 12 26 1 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 3 4 5 4 5 5 28 9 20 20 8 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 12 21 22 21 22 22 9 23 24 23 24 24 13 25 25 26 27 27 94.4858 96.6691 116.7469 106.8348 107.3811 107.9682 118.7052 107.0873 117.881 113.6967 113.8933 111.3231 112.0278 107.9047 109.3432 109.6088 106.4886 112.1656 108.8356 109.868 110.0351 108.9572 106.8378 108.7498 108.0194 114.2417 109.7968 109.0709 106.8974 112.4489 109.9444 108.3634 109.7981 109.306 106.808 111.8509 106.7358 107.4853 110.6163 111.9218 107.9943 125.3631 115.6323 119.0044 121.6709 121.5833 116.7458 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 11 11 11 2 2 2 1 4 5 9 9 9 20 20 20 7 7 7 20 20 20 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 8 8 21 21 22 22 10 10 25 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 2 2 2 11 11 11 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 4 5 9 23 24 28 28 28 8 14 15 8 14 15 11 18 19 11 18 19 10 16 17 10 16 17 10 16 17 12 21 22 12 21 22 12 21 22 1 23 24 1 23 24 1 23 24 13 25 13 25 13 25 26 27 26 104.0086 -142.6802 -7.084 -101.4719 19.6407 135.2949 159.7261 38.9692 -90.1253 -174.8717 62.3427 -54.5599 48.022 -74.7636 168.3339 163.392 44.2789 -74.5167 -59.5824 -178.6955 62.5089 -179.7999 58.2057 -58.454 -55.4855 -177.4799 65.8604 60.8984 -61.096 -177.7557 -176.7046 60.6263 -55.7697 -55.3968 -178.0659 65.5381 61.428 -61.2411 -177.6371 -174.9312 66.2308 -54.2455 -56.937 -175.775 63.7487 59.89 -58.948 -179.4243 -122.3542 57.4483 0.3973 -179.8002 117.2532 -62.9442 179.981 -0.0737 0.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.20979999999992 AuxInfo=1/0/N:13,12,10,8,7,9,11,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,10.1,11.1/rA:28SSOO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s7;s6;s8;s1s9;s10;s12;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056639 0.000000 2.819404 1.679097 0.000000 2.872411 1.424194 2.475462 0.000000 2.869744 1.421936 2.492054 2.512836 0.000000 4.067072 4.869017 4.427034 6.214089 4.773995 0.000000 5.203702 5.939966 5.137049 7.214630 5.975877 1.496539 0.000000 6.507429 7.196710 6.472797 8.536017 7.011607 2.470179 1.536994 0.000000 2.742536 3.605720 3.160820 4.864756 3.846457 1.496657 2.478348 3.819238 0.000000 7.728471 8.408270 7.485641 9.687618 8.333170 3.837335 2.531199 1.534469 5.008298 0.000000 1.821740 3.030173 3.358479 4.283380 3.137664 2.431471 3.776720 4.893910 1.527309 6.238027 0.000000 8.997677 9.647504 8.796492 10.973816 9.424904 4.976943 3.867033 2.507558 6.292870 1.501044 7.395207 0.000000 10.096059 10.591300 9.623664 11.898458 10.346433 6.102174 4.926698 3.658514 7.361315 2.498141 8.533454 1.331427 0.000000 5.392462 5.814386 4.741626 7.026471 5.910830 2.186444 1.111589 2.186168 2.726258 2.780905 4.186695 4.170085 5.001933 0.000000 5.269274 6.292533 5.502101 7.472344 6.533993 2.119919 1.113271 2.183027 2.747230 2.762305 4.016921 4.163556 5.260358 1.786091 0.000000 6.609327 7.518296 7.009619 8.873845 7.291181 2.660862 2.175149 1.109534 4.094690 2.183336 4.907315 2.762890 4.057422 3.100629 2.541668 0.000000 6.740310 7.161628 6.465238 8.539144 6.781804 2.744656 2.186126 1.107421 4.110429 2.174522 5.080977 2.734603 3.679846 2.547588 3.106119 1.767345 0.000000 2.923101 4.111096 3.552680 5.179936 4.651652 2.136147 2.625348 4.089980 1.114408 5.052912 2.180399 6.435575 7.514322 2.870219 2.431095 4.347016 4.627277 0.000000 2.940655 3.149972 2.297092 4.385210 3.427677 2.192037 2.870241 4.225515 1.116346 5.304423 2.192464 6.614842 7.546704 2.675215 3.305476 4.730949 4.347043 1.784675 0.000000 4.402798 4.851276 4.476251 6.257336 4.470788 1.027232 2.081220 2.623084 2.078027 4.082767 2.719178 5.041424 6.086303 2.544119 2.975978 2.867486 2.460109 2.982579 2.438063 0.000000 7.846863 8.320031 7.216676 9.545678 8.296223 4.150113 2.744697 2.178964 5.124624 1.109025 6.489297 2.162516 2.648843 2.529386 3.056599 3.101407 2.558203 5.160838 5.194712 4.346141 0.000000 7.788646 8.680114 7.765005 9.902128 8.757472 4.130710 2.782619 2.182483 5.163471 1.111419 6.397482 2.134979 3.093658 3.139180 2.548156 2.536101 3.097858 4.974568 5.573512 4.611189 1.767037 0.000000 2.449151 3.029569 3.560663 4.373635 2.622274 2.701889 4.158996 5.054299 2.203173 6.500935 1.110096 7.525114 8.625487 4.542982 4.637689 5.055377 5.008509 3.121873 2.599884 2.561039 6.757774 6.825614 0.000000 2.394350 3.981815 4.422907 5.123880 4.080381 2.680420 3.998062 4.965103 2.187152 6.309500 1.113020 7.391462 8.614860 4.646414 4.058771 4.740146 5.280698 2.529418 3.120798 3.115404 6.730554 6.354426 1.775150 0.000000 9.085872 9.861246 9.177001 11.220488 9.570198 5.061042 4.179972 2.712132 6.471636 2.195871 7.399978 1.092061 2.117979 4.717236 4.447116 2.519999 2.935496 6.654133 6.936902 5.105905 3.100690 2.641595 7.483057 7.258065 0.000000 11.026942 11.521251 10.603924 12.851740 11.202202 6.989136 5.898890 4.537518 8.308039 3.496127 9.410471 2.124290 1.080174 6.030758 6.244344 4.782489 4.464394 8.500133 8.521485 6.910336 3.726069 4.035449 9.441963 9.446240 2.493358 0.000000 10.251870 10.619988 9.513177 11.874810 10.438902 6.385932 5.106940 4.061424 7.512522 2.790081 8.794209 2.132450 1.079718 4.950001 5.440698 4.680419 4.066308 7.627712 7.559029 6.381959 2.492640 3.362391 8.920296 8.985766 3.101042 1.799202 0.000000 3.615991 2.292947 0.971730 2.586678 3.148910 5.274619 5.832809 7.176351 4.029082 8.077193 4.317095 9.406257 10.151823 5.300911 6.171908 7.793585 7.157360 4.304880 3.096239 5.322359 7.697721 8.352219 4.524625 5.365830 9.864978 11.147613 9.949544 0.000000 1.8707072 0.1583642 0.1536981 -13.99109 -9.95069 -9.93211 -9.92460 -9.90246 -9.89878 -9.89739 -9.88536 -7.97352 -7.73180 -5.99318 -5.99030 -5.98876 -5.75657 -5.74897 -5.73915 -1.15215 -1.02566 -0.98147 -0.83304 -0.79160 -0.73620 -0.70122 -0.67219 -0.62499 -0.59761 -0.56689 -0.54092 -0.51853 -0.50309 -0.49017 -0.45378 -0.44262 -0.42706 -0.41812 -0.41334 -0.40204 -0.39233 -0.38083 -0.36834 -0.35358 -0.34308 -0.33234 -0.33129 -0.32174 -0.31342 -0.31100 -0.30227 -0.29614 -0.29214 -0.28598 -0.28271 -0.24169 -0.22648 -0.18335 -0.09739 -0.03703 -0.01968 -0.01144 0.02605 0.04833 0.05929 0.08568 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.36941 -88.12580 -18.80908 -18.79326 -18.79267 -13.99109 -9.95069 -9.93211 -9.92460 -9.90246 -9.89878 -9.89739 -9.88536 -7.97352 -7.73180 -5.99318 -5.99030 -5.98876 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74112 1.22722 0.97882 1.00678 1.10012 0.83652 1.79651 1.80521 1.79448 0.21049 0.20927 0.21094 0.68455 0.79338 0.65319 0.49145 0.76072 0.50408 0.74097 1.22749 0.97505 1.00751 1.16528 0.44390 1.79961 1.80029 1.79955 0.20795 0.20791 0.20810 0.74176 0.74723 0.74850 0.36693 0.32343 0.52106 1.13235 0.85947 0.93740 0.93118 1.14706 1.21822 1.09591 0.48598 0.46773 0.35229 1.13255 0.85898 0.96484 1.00177 1.01846 1.19157 1.20216 0.27338 0.41841 0.45133 1.13255 0.85899 0.96487 1.00005 1.21207 0.97897 1.22022 0.43020 0.23963 0.44472 1.15947 0.83087 0.84135 0.78735 0.89497 0.92432 1.19396 0.09638 0.12474 0.42957 1.17436 0.81423 0.73198 0.62712 0.82118 0.87910 0.91841 0.04184 0.14454 0.22496 1.17429 0.81422 0.72517 0.61639 0.85697 0.88312 0.92352 0.06350 0.14657 0.18780 1.17434 0.81423 0.73026 0.62905 0.80094 0.89202 0.93358 0.00243 0.14131 0.19393 1.17426 0.81423 0.72688 0.63495 0.86962 0.88908 0.92223 0.07425 0.14107 0.20178 1.17433 0.81408 0.72093 0.81218 0.78842 0.92138 0.94882 0.09003 0.20843 0.25624 1.17447 0.81413 0.76331 0.42587 0.87578 0.80746 0.90239 0.03044 0.14781 0.08235 1.17440 0.81425 0.75446 0.57460 0.90369 0.83209 0.90402 0.20080 0.27335 0.18425 0.51572 0.29356 0.51381 0.27480 0.51119 0.27020 0.51346 0.28398 0.51080 0.26985 0.50717 0.21891 0.50926 0.24486 0.51240 0.28299 0.50927 0.28638 0.50053 0.20122 0.49793 0.19837 0.51897 0.26003 0.52063 0.25973 0.52076 0.25519 0.47181 0.11813 2.8908 1.3663 0.7669 3.2881 -116.9086 -96.1524 -88.9371 -3.7828 -1.8130 4.7774 -16.2426 4.5137 11.7289 -3.7828 -1.8130 4.7774 222.4810 -22.2115 15.0409 42.5768 -11.2897 10.2001 17.1943 2.8157 -1.1067 -11.3585 -9124.7594 -342.5171 -499.9187 41.6752 -52.2170 103.8259 25.4893 -150.0867 44.0317 -1478.6107 -1359.9599 -138.7939 85.7163 -49.6041 19.4203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.20979999999992 AuxInfo=1/0/N:13,12,10,8,7,9,11,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,9.1;2.1,3.1,4.3/rA:28S1S3OO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s6;s8;s1s9;s10;s12;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483311 0.000000 3.272881 1.862899 0.000000 3.520988 1.617268 2.808194 0.000000 3.338639 1.625353 2.824942 2.789696 0.000000 4.132293 5.165890 5.506203 6.713577 4.571499 0.000000 5.320310 6.427216 6.466825 8.012227 5.875015 1.474110 0.000000 6.583627 7.593222 7.794007 9.153471 6.812105 2.490085 1.541195 0.000000 2.829962 4.065984 4.290964 5.607936 3.879100 1.467775 2.520115 3.854639 0.000000 7.860800 8.924929 8.916875 10.514035 8.201942 3.871340 2.566653 1.551730 5.082819 0.000000 1.868852 3.222639 4.081977 4.594393 3.122502 2.445607 3.808297 4.891837 1.540472 6.281090 0.000000 9.104695 10.120049 10.242320 11.683871 9.261476 5.038334 3.916618 2.549033 6.372875 1.514781 7.422581 0.000000 10.217482 11.039002 11.073632 12.612460 10.087003 6.104002 4.974905 3.653118 7.436935 2.552181 8.524893 1.356617 0.000000 5.644563 6.479717 6.225263 8.094328 5.937745 2.158677 1.118219 2.183428 2.857458 2.774027 4.303643 4.206879 5.046018 0.000000 5.320823 6.789667 6.777757 8.336539 6.471931 2.099201 1.108546 2.179650 2.732276 2.817656 4.020586 4.202555 5.362359 1.784081 0.000000 6.596088 7.801514 8.220731 9.296581 7.044838 2.719371 2.168584 1.107119 4.086308 2.193332 4.864910 2.772242 4.023135 3.093316 2.507298 0.000000 6.836363 7.502672 7.758600 9.046196 6.516262 2.738137 2.183268 1.108924 4.155924 2.180732 5.067607 2.803142 3.618401 2.556929 3.098249 1.779514 0.000000 2.989823 4.700820 4.756319 6.161758 4.802327 2.093876 2.662569 4.088285 1.106764 5.114252 2.180105 6.472392 7.605090 3.032811 2.407179 4.261577 4.642517 0.000000 3.007743 3.679194 3.502977 5.275843 3.529928 2.177247 2.976730 4.371554 1.114683 5.479602 2.176622 6.830780 7.767039 2.888473 3.315293 4.825096 4.535556 1.784548 0.000000 4.480814 5.066180 5.541946 6.590297 4.168116 1.027989 2.108981 2.670316 2.105564 4.142899 2.698901 5.134642 6.078493 2.601609 2.984615 2.929485 2.486943 2.987704 2.553157 0.000000 8.093512 8.957650 8.747698 10.569817 8.229755 4.182623 2.822744 2.192315 5.270257 1.107319 6.594573 2.158002 2.675773 2.570004 3.190282 3.108008 2.525004 5.343696 5.444088 4.398719 0.000000 7.846087 9.169306 9.110593 10.746141 8.623340 4.133755 2.760868 2.174580 5.167961 1.111114 6.402677 2.154540 3.240441 3.046566 2.552591 2.547313 3.088494 4.959438 5.636324 4.639218 1.781090 0.000000 2.433612 2.824597 3.933690 4.191672 2.249934 2.761241 4.212245 5.126149 2.193713 6.591486 1.110927 7.639231 8.646919 4.623515 4.671078 5.147536 5.059538 3.105658 2.516321 2.584271 6.851132 6.886146 0.000000 2.440648 4.085312 5.119496 5.278768 3.956776 2.683044 3.994817 4.868206 2.206194 6.281128 1.105653 7.300596 8.483324 4.725453 4.083108 4.592217 5.131553 2.571318 3.113465 2.988925 6.770031 6.339856 1.793188 0.000000 9.202433 10.360106 10.650374 11.879597 9.512250 5.241657 4.285718 2.861453 6.602162 2.225611 7.493076 1.102037 2.122431 4.814468 4.465431 2.635008 3.196730 6.670644 7.211288 5.354803 3.121492 2.589062 7.738187 7.209147 0.000000 11.116111 11.933655 12.053074 13.485118 10.922752 6.997272 5.947128 4.539512 8.374881 3.548046 9.379350 2.145314 1.095844 6.093440 6.324488 4.735473 4.439741 8.562242 8.753482 6.915879 3.768568 4.160733 9.465119 9.264962 2.466528 0.000000 10.363732 11.033682 10.905929 12.624474 10.083920 6.291343 5.105391 3.981302 7.542485 2.824094 8.731340 2.145746 1.097428 4.932482 5.556130 4.595555 3.856977 7.735184 7.717978 6.245004 2.489014 3.551640 8.821717 8.825100 3.112055 1.867525 0.000000 4.174689 2.361523 1.003759 2.823946 3.223188 6.395159 7.343992 8.631843 5.243966 9.741520 5.002208 11.047148 11.817205 7.038439 7.708587 9.094886 8.520735 5.746720 4.414793 6.343993 9.514512 9.983784 4.731948 6.029649 11.490242 12.791560 11.598954 0.000000 1.6286616 0.1423287 0.1382433 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= 166 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 32701 LenC2= 5506 LenP2D= 17015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.55D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1350.49454557213 -1347.29115025324 3.203395318892 -1350.68534982280 -3.394199569564 -1350.11406334142 0.571286481382 -1351.09890435435 -0.984841012929 -1351.10071342107 -0.001809066725 -1351.11596446315 -0.015251042071 -1351.11707691649 -0.001112453342 -1351.11738619251 -0.000309276023 -1351.11739879606 -0.000012603546 -1351.11714467817 0.000254117888 -1351.11714358378 0.000001094385 -1351.11714521550 -0.000001631716 -1351.11714533085 -0.000000115352 -1351.11714539430 -0.000000063446 -1351.11714540291 -0.000000008615 -1351.11714540312 -0.000000000208 -1351.11714540325 -0.000000000125 -1351.11714540322 0.000000000030 -1351.11714540 19 1.348339522163e+03 -5.258506251500e+03 1.523945765876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13734570e+00 5.37535420e-01 3.01730224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004023918 0.039263207 -0.083296555 0.089919198 0.073257813 -0.020252467 0.052203978 0.020900335 0.030907752 -0.200707920 0.081246069 0.026878595 0.038649868 -0.213662498 0.026957978 -0.002916062 0.017548204 0.005168611 -0.002281527 -0.008213166 -0.011910772 -0.003018245 0.003764492 -0.002759216 0.013416179 -0.003672041 0.001046138 -0.000383144 0.004633455 0.001099045 0.017720181 -0.012068611 -0.002727627 -0.013690681 0.005718482 -0.008028966 0.020165465 -0.005981232 0.012056878 -0.000651116 -0.000162994 0.003634842 0.000016562 -0.003046022 0.001350037 -0.001233563 0.002261167 0.000529753 -0.000609763 0.000101650 0.002389926 0.000334894 -0.006009807 -0.000663907 -0.000176651 -0.000665631 -0.003344645 0.000568403 -0.004764932 0.001521997 0.001759942 -0.001468139 -0.000090178 -0.002756385 -0.000762101 -0.002092125 -0.002653724 0.003859981 0.001525339 -0.002899929 0.003059524 0.004886686 0.003371277 -0.003893573 -0.004250675 0.008893351 -0.008150369 -0.004473468 -0.005946244 0.008628211 0.008986137 -0.011118261 0.008278527 0.014950883 0.213662498 0.038593127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1351.22689294372 -1351.22698737151 -0.000094427790 -1351.22668571937 0.000301652140 -1351.22696456972 -0.000278850352 -1351.22694269573 0.000021873987 -1351.22699416782 -0.000051472090 -1351.22712297753 -0.000128809709 -1351.22712225400 0.000000723530 -1351.22712241706 -0.000000163056 -1351.22712052130 0.000001895758 -1351.22712298592 -0.000002464619 -1351.22712325886 -0.000000272944 -1351.22712326744 -0.000000008583 -1351.22712326735 0.000000000095 -1351.22712326762 -0.000000000274 -1351.22712326765 -0.000000000026 -1351.22712327 16 1.346370460716e+03 -5.124626822113e+03 1.458926694960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312994 -88.123345 -18.812267 -18.803290 -18.802220 -14.014167 -9.947178 -9.945534 -9.940643 -9.912582 -9.910052 -9.909757 -9.897544 -7.903634 -7.721958 -5.923742 -5.922781 -5.919632 -5.746719 -5.741321 -5.730038 -1.007964 -0.926345 -0.911640 -0.850541 -0.749629 -0.733304 -0.689306 -0.654310 -0.626456 -0.595399 -0.562101 -0.545319 -0.504709 -0.480983 -0.464450 -0.453841 -0.436744 -0.430680 -0.425911 -0.414577 -0.405266 -0.385187 -0.372335 -0.367562 -0.357775 -0.339181 -0.337029 -0.328883 -0.322582 -0.302212 -0.300595 -0.293594 -0.286565 -0.275269 -0.269740 -0.259872 -0.231586 -0.228283 -0.197363 -0.184788 -0.105933 -0.046195 -0.029532 -0.020545 0.018079 0.043144 0.054326 0.079574 0.083149 0.098280 0.104292 0.110263 0.118401 0.132471 0.138575 0.144296 0.150597 0.154574 0.170270 0.175633 0.180742 0.189856 0.198049 0.211751 0.220159 0.226463 0.233295 0.261170 0.272374 0.277775 0.287173 0.296819 0.308254 0.316467 0.326551 0.330477 0.350729 0.360031 0.372712 0.390049 0.398975 0.409174 0.423382 0.428939 0.446470 0.456727 0.477503 0.485494 0.493856 0.520732 0.529396 0.542678 0.561050 0.584663 0.589707 0.595637 0.610555 0.614471 0.658708 0.674018 0.699554 0.709401 0.741882 0.746981 0.773776 0.779926 0.793869 0.811305 0.831198 0.858608 0.867514 0.900856 0.925231 0.945178 0.971814 0.976995 0.984432 1.017086 1.031211 1.070796 1.075390 1.094200 1.106630 1.135593 1.147635 1.176638 1.188562 1.211836 1.275384 1.327710 1.348013 1.381813 1.512436 1.532267 4.975831 5.019286 5.026840 5.103583 5.123997 5.168993 7.091652 7.332251 22.399368 22.490851 22.530898 22.593242 22.614270 22.651656 22.681856 31.474975 41.331949 41.362843 41.421967 191.282501 191.559506 121.098373 121.096424 29.119441 29.118721 29.118579 22.048647 15.956159 15.958819 15.959098 15.957312 15.957879 15.957605 15.957007 18.407253 18.395800 17.469570 17.475541 17.478718 17.455396 17.461859 17.477544 2.614983 2.781207 2.890426 1.763174 1.584932 1.590562 1.663095 2.268854 2.322476 1.848962 1.473796 1.556099 1.217982 2.280754 1.184704 1.562497 1.185319 1.492138 2.279928 1.409900 1.166325 1.210027 1.997097 1.444647 1.273848 1.394510 1.342262 1.191392 1.542586 1.094172 1.293318 2.217468 2.324434 2.269841 2.275844 2.475632 1.273027 1.776602 1.724665 2.859772 3.269721 3.219255 1.326714 2.354685 2.678114 1.566528 1.213782 1.089775 1.047370 1.119340 1.183068 1.268356 1.316859 1.206000 1.201521 1.155248 1.257093 1.222552 1.119427 1.300034 1.189725 1.363326 1.377526 1.627732 1.386639 1.475246 1.083290 1.115159 1.190763 1.234528 1.732690 1.532351 1.477254 1.453301 1.537304 1.466112 2.209013 1.989653 2.100807 2.288099 2.226916 1.840045 2.333766 2.222546 2.690105 2.226913 2.533542 2.541954 2.211077 2.332960 2.279713 2.683080 2.492236 2.167227 2.555356 2.614576 2.546490 2.633614 2.539803 2.421658 2.683719 2.590289 2.623988 2.558878 2.835888 2.602453 2.796485 2.812421 2.992663 2.845249 2.958378 2.623091 2.977888 3.009202 3.043535 3.014991 2.681673 2.712480 2.704989 2.852756 2.566837 2.714045 2.666412 2.573508 2.757668 2.878044 2.788162 3.134852 4.035565 3.455895 3.890595 3.042652 4.438500 3.828002 13.812721 13.847943 13.883572 13.839821 13.870168 13.851292 29.589927 29.678261 57.399058 57.404999 57.412664 57.388584 57.393871 57.377488 57.393729 80.072889 105.861888 105.858405 105.854716 495.024805 495.137861 1.346370460716D+03 PT2803.800S 2017-11-11T02:50:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O N C C C C C C C H H H H H H H H H H H H H H H 0.195154 0.967497 -0.627592 -0.513432 -0.482272 -0.282966 -0.377728 -0.391550 -0.312077 -0.448335 -0.734852 -0.024025 -0.615910 0.190717 0.211394 0.218606 0.202564 0.219344 0.273923 0.245880 0.204612 0.204355 0.298251 0.303698 0.221004 0.219632 0.224053 0.410055 0.00000 -14.01417 -9.94718 -9.94553 -9.94064 -9.91258 -9.91005 -9.90976 -9.89754 -7.90363 -7.72196 -5.92374 -5.92278 -5.91963 -5.74672 -5.74132 -5.73004 -1.00796 -0.92635 -0.91164 -0.85054 -0.74963 -0.73330 -0.68931 -0.65431 -0.62646 -0.59540 -0.56210 -0.54532 -0.50471 -0.48098 -0.46445 -0.45384 -0.43674 -0.43068 -0.42591 -0.41458 -0.40527 -0.38519 -0.37233 -0.36756 -0.35778 -0.33918 -0.33703 -0.32888 -0.32258 -0.30221 -0.30059 -0.29359 -0.28656 -0.27527 -0.26974 -0.25987 -0.23159 -0.22828 -0.19736 -0.18479 -0.10593 -0.04619 -0.02953 -0.02055 0.01808 0.04314 0.05433 0.07957 0.08315 0.09828 0.10429 0.11026 0.11840 0.13247 0.13857 0.14430 0.15060 0.15457 0.17027 0.17563 0.18074 0.18986 0.19805 0.21175 0.22016 0.22646 0.23329 0.26117 0.27237 0.27777 0.28717 0.29682 0.30825 0.31647 0.32655 0.33048 0.35073 0.36003 0.37271 0.39005 0.39897 0.40917 0.42338 0.42894 0.44647 0.45673 0.47750 0.48549 0.49386 0.52073 0.52940 0.54268 0.56105 0.58466 0.58971 0.59564 0.61055 0.61447 0.65871 0.67402 0.69955 0.70940 0.74188 0.74698 0.77378 0.77993 0.79387 0.81131 0.83120 0.85861 0.86751 0.90086 0.92523 0.94518 0.97181 0.97700 0.98443 1.01709 1.03121 1.07080 1.07539 1.09420 1.10663 1.13559 1.14764 1.17664 1.18856 1.21184 1.27538 1.32771 1.34801 1.38181 1.51244 1.53227 4.97583 5.01929 5.02684 5.10358 5.12400 5.16899 7.09165 7.33225 22.39937 22.49085 22.53090 22.59324 22.61427 22.65166 22.68186 31.47498 41.33195 41.36284 41.42197 191.28250 191.55951 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 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74118 1.22714 0.98019 1.00676 1.10451 0.89631 1.79211 1.80299 1.79575 0.21246 0.21096 0.21298 0.60848 0.74600 0.63759 0.46237 0.76619 0.69841 0.74119 1.22716 0.97952 1.00512 1.18946 0.57694 1.79571 1.79442 1.79719 0.20864 0.21004 0.21064 0.68755 0.65633 0.68002 0.29288 0.40756 0.56941 1.13269 0.85915 0.96924 0.96262 1.18519 1.06423 1.07657 0.46834 0.46417 0.37739 1.13291 0.85884 0.98829 1.01364 0.84264 1.21846 1.18171 0.28982 0.48444 0.48434 1.13290 0.85887 0.98518 1.01383 1.10112 1.00930 1.13584 0.42376 0.37563 0.46660 1.15929 0.83112 0.82933 0.73761 0.91841 0.96227 1.17559 0.08890 0.16880 0.41030 1.17434 0.81427 0.73298 0.62058 0.80642 0.88408 0.93527 0.02980 0.12980 0.22777 1.17430 0.81423 0.72534 0.62052 0.84720 0.88061 0.92776 0.05537 0.14042 0.20268 1.17434 0.81429 0.73446 0.59704 0.80905 0.88490 0.93486 0.00449 0.12159 0.19220 1.17428 0.81424 0.72615 0.64897 0.85821 0.88659 0.92566 0.07408 0.14173 0.19329 1.17435 0.81412 0.71736 0.82942 0.80014 0.89497 0.94497 0.11364 0.18711 0.28430 1.17451 0.81415 0.76247 0.44368 0.85439 0.79279 0.91510 0.05434 0.14701 0.07386 1.17446 0.81429 0.75500 0.58706 0.87879 0.81873 0.90987 0.20382 0.27508 0.17401 0.51169 0.28746 0.51436 0.26954 0.51204 0.26798 0.51244 0.28160 0.51320 0.26695 0.50899 0.26073 0.50101 0.22588 0.51260 0.28172 0.50953 0.29276 0.49555 0.19401 0.50264 0.19937 0.51519 0.26887 0.51288 0.26931 0.51279 0.26843 0.47343 0.14759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O N C C C C C C C H H H H H H H H H H H H H H H 0.097601 0.970229 -0.559602 -0.495078 -0.503033 -0.281613 -0.355324 -0.388437 -0.267214 -0.443193 -0.760378 -0.032301 -0.591126 0.200855 0.216107 0.219973 0.205957 0.219852 0.230277 0.273106 0.205681 0.197715 0.310440 0.297996 0.215935 0.217812 0.218781 0.378983 0.00000 1.77304957e+00 4.61490599e-01 1.55036713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5066 1.1730 0.3941 4.6734 -113.7238 -98.9782 -89.8068 -5.7635 -6.0714 2.4354 -12.8876 1.8581 11.0295 -5.7635 -6.0714 2.4354 223.4144 -24.0759 18.7715 54.3959 14.7378 49.0994 23.2365 -0.4785 -6.0295 -10.1249 -9940.8352 -437.2722 -522.4012 -262.4955 -299.8489 134.3677 49.5569 -119.4901 68.7444 -1647.4441 -1420.9683 -163.4195 100.7344 -13.1813 14.2576 0 -1351.2271233 8.938E-9 2.956E-5 -9.5815866,1.3814414,8.2001452,-4.2850127,-4.5139174,1.81068 C01 [X(C7H15N1O3S2)] 1.7730496 0.4614906 0.1550367 @ 0.000000765 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-0.000008400 -0.000012876 -0.000019189 210.20979999999992 AuxInfo=1/0/N:13,12,10,8,7,9,11,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,9.1;2.1,3.1,4.3/rA:28S1S3OO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s6;s8;s1s9;s10;s12;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210312 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H15NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.20979999999992 0 1 AuxInfo=1/0/N:13,12,10,8,7,9,11,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,9.1;2.1,3.1,4.3/rA:28S1S3OO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s6;s8;s1s9;s10;s12;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18962.inp" -scrdir="/scratch/" chk=000210312-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 000210312 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 32 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000067 0.133685 0.032223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.691260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.1025550026 176 396 176 60 60 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.20979999999992 AuxInfo=1/0/N:13,12,10,8,7,9,11,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,9.1;2.1,3.1,4.3/rA:28S1S3OO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s6;s8;s1s9;s10;s12;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483311 0.000000 3.272880 1.862899 0.000000 3.520987 1.617267 2.808194 0.000000 3.338640 1.625354 2.824941 2.789696 0.000000 4.132294 5.165890 5.506202 6.713577 4.571500 0.000000 5.320309 6.427216 6.466824 8.012226 5.875015 1.474109 0.000000 6.583627 7.593222 7.794007 9.153471 6.812106 2.490085 1.541195 0.000000 2.829962 4.065984 4.290964 5.607936 3.879101 1.467775 2.520114 3.854639 0.000000 7.860801 8.924929 8.916875 10.514035 8.201942 3.871340 2.566654 1.551729 5.082819 0.000000 1.868853 3.222639 4.081977 4.594393 3.122502 2.445607 3.808296 4.891837 1.540472 6.281090 0.000000 9.104696 10.120049 10.242319 11.683871 9.261476 5.038333 3.916618 2.549032 6.372874 1.514781 7.422580 0.000000 10.217482 11.039002 11.073631 12.612459 10.087003 6.104001 4.974905 3.653117 7.436935 2.552181 8.524892 1.356617 0.000000 5.644563 6.479717 6.225262 8.094328 5.937745 2.158677 1.118220 2.183428 2.857458 2.774027 4.303643 4.206879 5.046018 0.000000 5.320824 6.789667 6.777756 8.336539 6.471932 2.099200 1.108545 2.179650 2.732275 2.817656 4.020586 4.202555 5.362359 1.784081 0.000000 6.596089 7.801514 8.220731 9.296581 7.044838 2.719371 2.168584 1.107120 4.086308 2.193331 4.864910 2.772241 4.023134 3.093316 2.507298 0.000000 6.836363 7.502671 7.758599 9.046196 6.516262 2.738136 2.183269 1.108924 4.155924 2.180732 5.067607 2.803142 3.618401 2.556928 3.098249 1.779515 0.000000 2.989824 4.700820 4.756318 6.161758 4.802328 2.093876 2.662568 4.088285 1.106764 5.114252 2.180105 6.472392 7.605089 3.032811 2.407179 4.261577 4.642517 0.000000 3.007743 3.679194 3.502976 5.275843 3.529928 2.177247 2.976729 4.371555 1.114683 5.479602 2.176621 6.830779 7.767039 2.888473 3.315293 4.825096 4.535556 1.784548 0.000000 4.480814 5.066179 5.541946 6.590297 4.168116 1.027989 2.108981 2.670317 2.105564 4.142899 2.698901 5.134641 6.078493 2.601609 2.984616 2.929486 2.486943 2.987705 2.553158 0.000000 8.093512 8.957650 8.747697 10.569817 8.229755 4.182623 2.822744 2.192314 5.270257 1.107320 6.594573 2.158002 2.675773 2.570004 3.190282 3.108008 2.525004 5.343696 5.444088 4.398720 0.000000 7.846088 9.169306 9.110592 10.746141 8.623341 4.133755 2.760868 2.174580 5.167961 1.111115 6.402677 2.154540 3.240441 3.046566 2.552591 2.547313 3.088494 4.959438 5.636324 4.639218 1.781091 0.000000 2.433613 2.824597 3.933689 4.191672 2.249934 2.761241 4.212244 5.126149 2.193713 6.591486 1.110927 7.639230 8.646918 4.623514 4.671078 5.147536 5.059537 3.105658 2.516320 2.584270 6.851131 6.886145 0.000000 2.440648 4.085311 5.119496 5.278768 3.956776 2.683044 3.994816 4.868206 2.206193 6.281128 1.105653 7.300595 8.483324 4.725452 4.083108 4.592217 5.131553 2.571317 3.113465 2.988924 6.770031 6.339856 1.793189 0.000000 9.202434 10.360106 10.650374 11.879598 9.512251 5.241657 4.285718 2.861453 6.602162 2.225611 7.493076 1.102037 2.122431 4.814468 4.465432 2.635008 3.196730 6.670644 7.211289 5.354804 3.121493 2.589062 7.738186 7.209147 0.000000 11.116111 11.933654 12.053074 13.485117 10.922752 6.997271 5.947128 4.539512 8.374881 3.548046 9.379350 2.145314 1.095844 6.093440 6.324488 4.735472 4.439741 8.562242 8.753482 6.915879 3.768568 4.160733 9.465118 9.264962 2.466528 0.000000 10.363732 11.033682 10.905929 12.624474 10.083920 6.291342 5.105392 3.981302 7.542485 2.824094 8.731340 2.145746 1.097429 4.932482 5.556130 4.595555 3.856977 7.735184 7.717978 6.245004 2.489014 3.551640 8.821716 8.825100 3.112056 1.867526 0.000000 4.174688 2.361522 1.003760 2.823945 3.223188 6.395159 7.343992 8.631844 5.243966 9.741520 5.002208 11.047148 11.817205 7.038439 7.708587 9.094886 8.520735 5.746720 4.414793 6.343993 9.514513 9.983784 4.731948 6.029648 11.490242 12.791560 11.598954 0.000000 C7H15NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.20979999999992 AuxInfo=1/0/N:13,12,10,8,7,9,11,6,1;3,4,5,2/E:;(2,3)/CRV:1.3,2.3,9.1;2.1,3.1,4.3/rA:28S1S3OO1O1NCCCCCC3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s6;s8;s1s9;s10;s12;s7;s7;s8;s8;s9;s9;s6;s10;s10;s11;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6286617 0.1423287 0.1382433 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= 6786 NPrTT= 32701 LenC2= 5506 LenP2D= 17015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.55D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1350.54751998826 -1350.76983870275 -0.222318714495 -1350.56366891761 0.206169785140 -1348.83878260628 1.724886311338 -1348.83876590259 0.000016703689 -1347.19757234691 1.641193555679 -1332.54162526549 14.655947081419 -1343.07078809349 -10.529162828006 -1348.87032121953 -5.799533126031 -1350.15170876526 -1.281387545733 -1350.96558757875 -0.813878813488 -1349.68532300427 1.280264574477 -1350.92647057835 -1.241147574085 -1350.09137362144 0.835096956912 -1351.07126748055 -0.979893859113 -1350.45492573587 0.616341744688 -1351.18287517573 -0.727949439868 -1351.21960053678 -0.036725361041 -1351.22544792421 -0.005847387431 -1351.22685830026 -0.001410376050 -1351.22704034466 -0.000182044402 -1351.22708536462 -0.000045019958 -1351.22709056707 -0.000005202457 -1351.22709058684 -0.000000019768 -1351.22709073730 -0.000000150463 -1351.22709101185 -0.000000274547 -1351.22709106726 -0.000000055406 -1351.22709106767 -0.000000000410 -1351.22709106777 -0.000000000107 -1351.22709106779 -0.000000000016 -1351.22709106779 0.000000000000 -1351.22709106781 -0.000000000024 -1351.22709107 32 1.346370433501e+03 -5.124626815364e+03 1.458926735793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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=124094594. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.00D-15 1.15D-09 XBig12= 2.82D+04 1.67D+02. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.00D-15 1.15D-09 XBig12= 8.35D+03 2.07D+01. 84 vectors produced by pass 2 Test12= 8.00D-15 1.15D-09 XBig12= 2.78D+01 5.41D-01. 84 vectors produced by pass 3 Test12= 8.00D-15 1.15D-09 XBig12= 2.72D-02 3.15D-02. 47 vectors produced by pass 4 Test12= 8.00D-15 1.15D-09 XBig12= 3.81D-06 1.97D-04. 6 vectors produced by pass 5 Test12= 8.00D-15 1.15D-09 XBig12= 3.00D-10 2.02D-06. 3 vectors produced by pass 6 Test12= 8.00D-15 1.15D-09 XBig12= 3.48D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.052 9.158 134.554 -2.235 -1.415 108.303 1771.268 78.108 387.887 -8.283 32.338 234.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1086.700S 2017-11-11T02:55:23.000+01:00 -88.31300 -88.12335 -18.81227 -18.80329 -18.80222 -14.01417 -9.94717 -9.94553 -9.94065 -9.91258 -9.91005 -9.90976 -9.89754 -7.90364 -7.72196 -5.92374 -5.92278 -5.91963 -5.74672 -5.74132 -5.73004 -1.00796 -0.92634 -0.91164 -0.85054 -0.74963 -0.73330 -0.68931 -0.65431 -0.62646 -0.59540 -0.56210 -0.54532 -0.50471 -0.48098 -0.46445 -0.45384 -0.43674 -0.43068 -0.42591 -0.41458 -0.40527 -0.38519 -0.37233 -0.36756 -0.35777 -0.33918 -0.33703 -0.32888 -0.32258 -0.30221 -0.30059 -0.29359 -0.28656 -0.27527 -0.26974 -0.25987 -0.23158 -0.22828 -0.19736 -0.18479 -0.10593 -0.04619 -0.02953 -0.02054 0.01809 0.04314 0.05433 0.07957 0.08315 0.09828 0.10430 0.11026 0.11840 0.13247 0.13858 0.14429 0.15060 0.15458 0.17027 0.17564 0.18075 0.18986 0.19805 0.21175 0.22016 0.22646 0.23329 0.26118 0.27238 0.27778 0.28720 0.29683 0.30826 0.31649 0.32656 0.33047 0.35073 0.36001 0.37272 0.39006 0.39897 0.40917 0.42339 0.42893 0.44647 0.45673 0.47751 0.48550 0.49386 0.52073 0.52938 0.54267 0.56104 0.58466 0.58971 0.59564 0.61055 0.61447 0.65871 0.67402 0.69955 0.70940 0.74187 0.74696 0.77377 0.77992 0.79386 0.81132 0.83120 0.85859 0.86751 0.90087 0.92524 0.94518 0.97182 0.97699 0.98444 1.01709 1.03121 1.07080 1.07539 1.09420 1.10663 1.13559 1.14764 1.17664 1.18858 1.21184 1.27539 1.32771 1.34802 1.38181 1.51245 1.53228 4.97585 5.01927 5.02684 5.10359 5.12398 5.16899 7.09164 7.33223 22.39937 22.49085 22.53090 22.59324 22.61427 22.65165 22.68186 31.47498 41.33195 41.36285 41.42197 191.28250 191.55950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O N C C C C C C C H H H H H H H H H H H H H H H 0.097602 0.970283 -0.559627 -0.495088 -0.503071 -0.281549 -0.355424 -0.388428 -0.267310 -0.443215 -0.760312 -0.032313 -0.591106 0.200878 0.216130 0.219984 0.205970 0.219881 0.230288 0.273102 0.205697 0.197729 0.310405 0.297992 0.215929 0.217810 0.218772 0.378991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O O N C C C C C C C 0.097602 0.970283 -0.180636 -0.495088 -0.503071 -0.008447 0.061584 0.037526 0.182858 -0.039789 -0.151914 0.183616 -0.154524 0.00000 1.76169616e+00 6.04046971e-02 5.23506686e-01 3.49052229e+02 9.15829381e+00 1.34553835e+02 -2.23526856e+00 -1.41528039e+00 1.08303064e+02 -6.4944 -2.4609 -0.0029 -0.0021 0.0016 4.7809 11.4554 25.7412 28.3634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0505 25.6022 28.3536 44.3729 49.2611 79.4449 105.6015 113.0761 128.2963 131.2522 135.8992 176.5261 184.6001 204.4823 221.3485 254.1718 288.2494 292.3272 306.2619 389.8207 401.9813 423.1774 465.6793 523.1323 603.4133 640.1189 698.7838 748.5658 751.1083 827.4407 852.5394 922.0024 931.8647 945.9429 981.5564 996.5368 1010.3860 1017.2424 1045.5429 1055.2728 1063.9967 1084.6804 1122.1497 1156.7676 1170.3520 1202.7509 1241.5081 1258.4318 1273.9808 1279.8856 1289.0103 1294.6213 1318.7916 1343.1731 1378.9715 1423.8501 1428.0071 1454.2002 1461.6246 1469.7106 1481.1649 1489.4881 1659.8014 2873.5484 2918.0416 2953.2755 2955.5736 2978.5250 2997.4749 3019.5688 3025.1925 3050.6234 3055.7356 3075.5558 3091.6293 3195.3022 3455.2697 3461.7321 5.3635 3.0847 4.4685 4.2542 3.7431 3.0106 2.6067 2.4345 3.1005 2.0266 5.3332 2.2908 2.6889 3.0957 9.4713 4.6329 5.8274 3.6692 6.2106 2.9272 12.6275 3.0015 2.5418 17.1641 1.2793 1.5456 4.6155 1.2248 1.1052 15.5355 1.2640 1.9990 9.4115 1.3289 1.7086 1.1895 1.4445 3.7201 2.5197 1.2942 2.4831 2.5654 1.2732 3.5096 1.6705 1.4789 1.2260 1.2461 1.2173 1.0995 1.1204 1.2080 1.2889 1.4138 1.4138 1.0766 1.1808 1.2481 1.0916 1.0810 1.0904 1.0822 4.7444 1.0700 1.0690 1.0640 1.0626 1.0624 1.0853 1.0962 1.0903 1.1024 1.0975 1.0770 1.0770 1.1144 1.0660 1.0750 0.0003 0.0012 0.0021 0.0049 0.0054 0.0112 0.0171 0.0183 0.0301 0.0206 0.0580 0.0421 0.0540 0.0763 0.2734 0.1763 0.2853 0.1847 0.3432 0.2621 1.2022 0.3167 0.3248 2.7675 0.2744 0.3731 1.3279 0.4044 0.3674 6.2668 0.5413 1.0012 4.8152 0.7006 0.9699 0.6960 0.8688 2.2681 1.6229 0.8492 1.6563 1.7783 0.9446 2.7669 1.3481 1.2605 1.1134 1.1627 1.1640 1.0611 1.0968 1.1929 1.3207 1.5028 1.5839 1.2860 1.4186 1.5551 1.3740 1.3758 1.4095 1.4146 7.7010 5.2058 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