Gaussian 09 GINC-KIMIK2073 CBGUSER 000295830 EM64L-G09RevD.01 18-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 256.19369999999986 0 1 AuxInfo=1/0/N:16,17,18,13,14,11,8,9,10,12,15,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1/rA:32SOOO1O1N2N2C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s2s4s8;s7s8;s3s5s9;s2;s3;s1s6s7;s13;s14;s1;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28984.inp" -scrdir="/scratch/" chk=000295830.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295830 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 15 18 10 13 12 14 10 12 9 15 11 15 9 10 11 12 19 16 20 21 17 22 23 24 25 26 27 28 29 30 31 32 1.7424 1.7965 1.3772 1.467 1.3629 1.4702 1.2086 1.2024 1.3558 1.3692 1.3499 1.372 1.4089 1.4762 1.4198 1.5182 1.1038 1.5127 1.1047 1.1056 1.5121 1.1059 1.1048 1.0967 1.0978 1.1014 1.0965 1.1014 1.098 1.1002 1.0998 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 15 10 12 9 11 9 9 10 6 6 8 2 2 4 7 7 8 3 3 5 2 2 2 16 16 20 3 3 3 17 17 22 1 1 6 13 13 13 24 24 25 14 14 14 27 27 28 1 1 1 30 30 31 1 2 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 13 14 15 15 10 11 11 8 12 12 4 8 8 8 19 19 5 9 9 16 20 21 20 21 21 17 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 104.0869 117.6233 117.6139 116.8637 116.8491 122.4031 116.8105 120.7865 122.1365 114.6186 123.2255 122.0448 109.3563 128.5964 122.101 117.2688 120.6302 125.5178 107.7925 126.6833 109.7862 108.4195 100.4371 112.8314 113.4982 111.0599 110.0229 100.0812 108.1358 113.6105 113.1393 110.9506 119.6092 115.1517 125.2391 111.4877 111.7581 111.2693 107.7158 107.3154 107.0554 111.47 111.2538 111.6493 107.4237 107.7977 107.0172 112.2822 112.2888 107.9377 106.8903 108.6363 108.7068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 13 13 10 10 10 14 14 12 12 12 15 15 9 9 15 15 11 11 10 10 11 11 9 9 11 11 9 9 10 10 6 6 8 8 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 18 18 18 10 10 13 13 13 12 12 14 14 14 9 9 15 15 11 11 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 7 30 31 32 4 8 16 20 21 5 9 17 22 23 8 12 1 7 8 19 1 6 6 12 6 12 2 4 2 4 7 19 7 19 3 5 3 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 0.4433 -179.5087 59.7017 -60.7828 179.4138 -2.4542 178.0844 -77.08 46.5923 163.1095 -3.6652 177.2019 75.5342 -164.614 -48.4854 -0.1171 178.3295 -179.8788 0.0681 0.0463 -179.9584 179.9157 -0.0333 -179.845 1.8432 0.1299 -178.1819 179.7929 0.3771 -0.1811 -179.5969 -0.0928 179.912 179.8825 -0.1127 93.5228 -85.5971 -88.0497 92.8305 -171.4338 -50.8212 68.7987 67.5152 -171.8721 -52.2523 -59.9437 60.669 -179.7112 171.2267 -68.8908 50.5968 59.9656 179.8482 -60.6642 -67.7081 52.1745 171.6621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 152 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8602 LenP2D= 27167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.53D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00427 0.00533 0.00599 0.00709 0.00798 0.01076 0.01132 0.01628 0.01719 0.01918 0.01925 0.01982 0.02117 0.02148 0.02152 0.02553 0.05093 0.05107 0.05264 0.05471 0.05538 0.05672 0.05695 0.05786 0.05875 0.06072 0.10020 0.10442 0.11578 0.11631 0.13086 0.13750 0.13764 0.15497 0.15992 0.16000 0.16000 0.16000 0.16001 0.16010 0.16031 0.16083 0.19987 0.21758 0.22290 0.23378 0.24539 0.24834 0.24983 0.24990 0.24994 0.25000 0.25003 0.25067 0.25590 0.26086 0.26370 0.28272 0.29652 0.30609 0.31106 0.31264 0.33048 0.33075 0.33163 0.33171 0.33351 0.33516 0.33543 0.33665 0.33713 0.33878 0.33917 0.33935 0.34064 0.34125 0.35056 0.35921 0.37519 0.41104 0.43225 0.48550 0.49640 0.50418 0.51287 0.52346 0.54655 0.90780 1.02038 RFO step: Lambda=-3.03086671D-07. 1 2 3 0.00147624 0.00000135 0.00000000 0.00000078 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.40622 3.55706 2.63482 2.83098 2.60699 2.83537 2.37499 2.36025 2.57371 2.58034 2.56244 2.59409 2.68851 2.80646 2.69175 2.86604 2.06542 2.89264 2.08615 2.08142 2.89187 2.08095 2.08557 2.08970 2.08526 2.08373 2.08993 2.08358 2.08544 2.07563 2.07573 2.08054 1.75808 2.03142 2.03092 2.03880 2.02151 2.11556 2.02895 2.13867 2.12694 2.00653 2.14862 2.15869 1.94592 2.17857 2.14587 2.04058 2.09674 2.19764 1.92489 2.15912 1.93197 1.89143 1.80378 1.94553 1.95925 1.92594 1.93031 1.80175 1.88656 1.96164 1.95248 1.92410 2.08155 1.99733 2.20430 1.91134 1.93703 1.93623 1.88789 1.88729 1.90275 1.91220 1.93546 1.93575 1.88911 1.88834 1.90176 1.91454 1.91542 1.83687 1.91765 1.93893 1.93890 0.00859 -3.13279 1.03761 -1.07082 3.12478 -0.02830 3.11664 -1.48712 0.65141 2.69501 -0.08038 3.11914 1.50604 -2.67526 -0.63687 0.00006 3.09273 -3.13822 0.00313 0.00020 3.14099 3.13812 -0.00325 3.13716 0.04851 -0.00265 -3.09130 3.12274 -0.01546 -0.02075 3.12424 0.00253 -3.13823 -3.13725 0.00517 1.64897 -1.43623 -1.54222 1.65576 -3.05647 -0.97335 1.14484 1.12004 -3.08003 -0.96184 -1.05083 1.03229 -3.13271 3.05429 -1.14469 0.97085 1.05076 3.13497 -1.03267 -1.12486 0.95935 3.07489 -0.00003 -0.00011 0.00007 0.00004 -0.00005 0.00004 0.00011 0.00023 -0.00003 0.00003 -0.00005 0.00006 0.00000 0.00005 0.00000 0.00007 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00003 0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00019 0.00011 -0.00008 0.00015 -0.00003 0.00009 0.00007 -0.00002 0.00005 -0.00003 0.00002 0.00007 0.00005 0.00003 0.00012 -0.00006 0.00007 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00004 0.00006 0.00004 0.00003 0.00004 0.00006 0.00004 0.00004 0.00004 -0.00014 -0.00029 -0.00011 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00016 -0.00015 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00021 0.00018 0.00013 -0.00005 0.00007 -0.00004 -0.00001 -0.00010 0.00006 0.00020 -0.00007 -0.00001 -0.00007 -0.00009 -0.00004 -0.00001 0.00005 -0.00007 -0.00008 0.00009 -0.00001 0.00005 0.00002 -0.00014 0.00012 -0.00007 0.00006 0.00000 0.00003 0.00015 0.00014 0.00001 -0.00010 -0.00010 -0.00010 0.00006 -0.00005 0.00009 0.00003 0.00006 -0.00021 -0.00022 0.00067 0.00068 0.00058 0.00019 -0.00009 -0.00162 -0.00148 -0.00152 0.00044 -0.00037 -0.00021 -0.00009 0.00004 0.00027 -0.00003 -0.00015 -0.00050 0.00036 -0.00053 0.00034 0.00015 0.00014 0.00017 0.00016 0.00028 0.00004 0.00025 0.00002 0.00051 0.00023 -0.00031 -0.00058 0.00039 0.00029 0.00032 0.00039 0.00028 0.00032 0.00055 0.00044 0.00048 -0.00039 -0.00033 -0.00026 -0.00067 -0.00061 -0.00054 -0.00049 -0.00043 -0.00036 -0.00025 -0.00044 0.00006 0.00016 -0.00029 0.00011 0.00000 0.00015 -0.00003 0.00006 -0.00011 0.00017 -0.00004 0.00025 -0.00002 0.00026 0.00008 -0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00007 -0.00004 0.00004 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00005 0.00029 0.00000 -0.00013 -0.00007 0.00005 -0.00003 -0.00006 0.00010 0.00014 0.00000 -0.00016 -0.00001 0.00006 -0.00005 0.00003 0.00004 -0.00007 0.00006 -0.00003 -0.00005 -0.00011 0.00021 0.00025 0.00002 -0.00011 -0.00023 0.00020 -0.00033 0.00008 -0.00005 0.00018 -0.00012 0.00015 -0.00007 -0.00009 -0.00005 0.00012 -0.00005 0.00012 -0.00010 -0.00005 0.00006 -0.00018 0.00010 -0.00017 0.00016 0.00004 0.00005 0.00008 0.00019 -0.00017 -0.00005 -0.00009 0.00100 -0.00143 -0.00018 -0.00005 -0.00010 -0.00011 -0.00011 0.00006 0.00016 0.00010 0.00081 0.00100 0.00142 0.00127 0.00101 -0.00029 -0.00087 -0.00182 0.00092 -0.00012 0.00092 0.00191 -0.00071 0.00005 0.00067 -0.00042 0.00020 0.00019 0.00019 0.00069 0.00068 0.00064 -0.00043 0.00016 -0.00091 -0.00057 -0.00040 -0.00115 -0.00098 -0.00104 -0.00084 -0.00085 -0.00124 -0.00105 -0.00106 -0.00086 -0.00067 -0.00068 0.00198 0.00170 0.00169 0.00230 0.00201 0.00200 0.00235 0.00207 0.00206 -0.00023 -0.00063 0.00017 0.00008 -0.00014 0.00008 0.00009 0.00022 -0.00005 0.00011 -0.00014 0.00019 0.00003 0.00030 0.00000 0.00037 0.00002 0.00005 0.00005 -0.00004 0.00005 -0.00006 0.00007 0.00000 0.00009 0.00007 0.00001 0.00005 0.00007 0.00006 0.00007 0.00010 0.00015 -0.00029 -0.00024 -0.00011 0.00003 -0.00006 -0.00007 0.00012 0.00014 -0.00005 -0.00015 0.00015 -0.00009 -0.00006 0.00004 0.00005 -0.00008 0.00011 -0.00024 0.00013 0.00002 0.00016 0.00031 -0.00002 -0.00012 -0.00033 0.00026 -0.00013 0.00001 -0.00006 0.00011 -0.00021 0.00011 -0.00007 -0.00004 -0.00012 0.00004 0.00004 0.00011 -0.00005 -0.00002 -0.00008 -0.00007 0.00003 -0.00011 0.00016 0.00006 0.00020 0.00023 0.00020 -0.00027 -0.00014 -0.00018 0.00106 -0.00148 -0.00009 -0.00002 -0.00004 -0.00032 -0.00034 0.00074 0.00084 0.00068 0.00101 0.00091 -0.00020 -0.00021 -0.00051 0.00014 -0.00124 -0.00204 0.00083 -0.00008 0.00119 0.00189 -0.00086 -0.00045 0.00104 -0.00094 0.00055 0.00034 0.00032 0.00086 0.00084 0.00091 -0.00039 0.00042 -0.00089 -0.00007 -0.00017 -0.00146 -0.00156 -0.00064 -0.00056 -0.00053 -0.00085 -0.00077 -0.00074 -0.00031 -0.00022 -0.00020 0.00159 0.00137 0.00142 0.00163 0.00140 0.00146 0.00186 0.00164 0.00169 3.40599 3.55642 2.63499 2.83106 2.60685 2.83545 2.37508 2.36047 2.57366 2.58045 2.56230 2.59428 2.68854 2.80676 2.69175 2.86641 2.06544 2.89270 2.08620 2.08138 2.89192 2.08089 2.08564 2.08970 2.08535 2.08379 2.08994 2.08363 2.08551 2.07569 2.07580 2.08064 1.75823 2.03113 2.03069 2.03869 2.02154 2.11551 2.02888 2.13880 2.12708 2.00648 2.14847 2.15884 1.94583 2.17851 2.14591 2.04063 2.09665 2.19775 1.92466 2.15925 1.93200 1.89159 1.80410 1.94551 1.95913 1.92561 1.93058 1.80161 1.88657 1.96158 1.95259 1.92389 2.08166 1.99726 2.20426 1.91122 1.93707 1.93627 1.88800 1.88724 1.90273 1.91213 1.93539 1.93578 1.88900 1.88850 1.90182 1.91474 1.91565 1.83706 1.91737 1.93879 1.93872 0.00965 -3.13426 1.03752 -1.07084 3.12474 -0.02862 3.11630 -1.48639 0.65225 2.69569 -0.07937 3.12004 1.50584 -2.67547 -0.63737 0.00020 3.09149 -3.14026 0.00396 0.00013 -3.14101 3.14000 -0.00411 3.13670 0.04955 -0.00359 -3.09075 3.12308 -0.01513 -0.01989 3.12508 0.00344 -3.13862 -3.13684 0.00428 1.64890 -1.43640 -1.54368 1.65421 -3.05711 -0.97391 1.14431 1.11918 -3.08080 -0.96258 -1.05114 1.03206 -3.13290 3.05588 -1.14332 0.97228 1.05239 3.13637 -1.03121 -1.12299 0.96099 3.07659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000032 0.005754 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.746555e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 11 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 15 18 10 13 12 14 10 12 9 15 11 15 9 10 11 12 19 16 20 21 17 22 23 24 25 26 27 28 29 30 31 32 1.8025 1.8823 1.3943 1.4981 1.3796 1.5004 1.2568 1.249 1.3619 1.3655 1.356 1.3727 1.4227 1.4851 1.4244 1.5166 1.093 1.5307 1.1039 1.1014 1.5303 1.1012 1.1036 1.1058 1.1035 1.1027 1.1059 1.1026 1.1036 1.0984 1.0984 1.101 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 15 10 12 9 11 9 9 10 6 6 8 2 2 4 7 7 8 3 3 5 2 2 2 16 16 20 3 3 3 17 17 22 1 1 6 13 13 13 24 24 25 14 14 14 27 27 28 1 1 1 30 30 31 1 2 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 13 14 15 15 10 11 11 8 12 12 4 8 8 8 19 19 5 9 9 16 20 21 20 21 21 17 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 100.7304 116.3918 116.3633 116.8144 115.8241 121.2128 116.2501 122.537 121.8647 114.9656 123.1067 123.6837 111.493 124.823 122.9493 116.9166 120.1341 125.9156 110.2883 123.7083 110.6939 108.3709 103.349 111.4707 112.2567 110.3484 110.5988 103.2325 108.0919 112.3938 111.8688 110.2427 119.2642 114.4387 126.297 109.5115 110.9837 110.9377 108.168 108.1336 109.0197 109.5613 110.8938 110.9104 108.2379 108.194 108.9629 109.6949 109.7453 105.2447 109.8731 111.0925 111.0909 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 13 13 10 10 10 14 14 12 12 12 15 15 9 9 15 15 11 11 10 10 11 11 9 9 11 11 9 9 10 10 6 6 8 8 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 18 18 18 10 10 13 13 13 12 12 14 14 14 9 9 15 15 11 11 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 30 31 32 4 8 16 20 21 5 9 17 22 23 8 12 1 7 8 19 1 6 6 12 6 12 2 4 2 4 7 19 7 19 3 5 3 5 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 0.4924 -179.4955 59.4504 -61.3534 179.0364 -1.6217 178.5703 -85.2058 37.3232 154.4125 -4.6054 178.7134 86.2899 -153.2811 -36.4897 0.0032 177.2004 -179.8069 0.1793 0.0116 -180.0347 179.8008 -0.186 179.7458 2.7793 -0.1518 -177.1183 178.9198 -0.8856 -1.1892 179.0055 0.1447 -179.8075 -179.7514 0.2964 94.479 -82.2899 -88.3627 94.8683 -175.1227 -55.7689 65.5946 64.1734 -176.4728 -55.1093 -60.2082 59.1456 -179.4909 174.9979 -65.586 55.6257 60.2043 179.6204 -59.1679 -64.4495 54.9667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19369999999986 AuxInfo=1/0/N:16,17,18,13,14,11,8,9,10,12,15,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1/rA:32SOOO1O1N2N2C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s2s4s8;s7s8;s3s5s9;s2;s3;s1s6s7;s13;s14;s1;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502029 0.000000 5.662629 4.788626 0.000000 6.780134 2.263573 3.167886 0.000000 5.758723 4.993048 2.282001 3.290172 0.000000 2.695957 4.744798 3.106011 4.347564 3.180291 0.000000 2.636336 4.009257 4.903651 4.833714 5.083921 2.434137 0.000000 4.465788 2.328863 3.208586 2.421993 3.388579 2.419833 2.423855 0.000000 3.937457 3.663089 2.329592 2.995229 2.435572 1.355837 2.774952 1.408909 0.000000 5.941521 1.377203 3.482187 1.208617 3.656994 3.777153 3.766219 1.476223 2.528506 0.000000 3.892013 2.660570 4.437400 3.664325 4.638822 2.773057 1.349945 1.419759 2.409395 2.518027 0.000000 5.109592 4.386465 1.362896 2.866554 1.202449 2.420384 4.290353 2.575671 1.518211 3.032220 3.838830 0.000000 7.967793 1.467038 5.679232 2.713136 5.851077 6.119608 5.466411 3.705897 4.941886 2.433607 4.120950 5.386036 0.000000 6.989816 5.846295 1.470219 3.883910 2.762946 4.459818 6.366597 4.557724 3.720263 4.541808 5.856043 2.424160 6.490313 0.000000 1.742378 4.823530 4.311946 5.051147 4.439403 1.369239 1.371991 2.724157 2.321825 4.200270 2.318986 3.682907 6.282089 5.728903 0.000000 8.559504 2.437797 6.284748 3.140511 5.916281 6.652171 6.141851 4.347724 5.462034 3.096832 4.840481 5.749702 1.512689 6.978883 6.887107 0.000000 7.080833 7.112950 2.443441 5.196480 3.121853 4.773689 7.000498 5.519978 4.401254 5.762703 6.732872 3.079345 7.863341 1.512110 6.106723 8.262083 0.000000 1.796489 7.501174 5.437156 7.250516 5.443831 2.909026 4.066830 5.237424 4.255395 6.659468 5.104499 4.962362 8.929417 6.529105 2.790516 9.447425 6.243890 0.000000 4.735030 2.309497 5.302256 3.964612 5.521603 3.876631 2.099074 2.197946 3.424007 2.756182 1.103796 4.761743 3.646220 6.672028 3.315143 4.430561 7.666720 6.100411 0.000000 8.378884 2.096841 5.353106 2.509844 5.798900 6.338345 5.987740 4.007717 5.085433 2.618213 4.651834 5.296677 1.104708 5.987082 6.664646 2.192130 7.435691 9.201153 4.331379 0.000000 8.276810 1.990504 6.513504 3.723379 6.817664 6.705735 5.680337 4.302524 5.638758 3.244547 4.390342 6.264946 1.105564 7.402937 6.668847 2.200936 8.784159 9.404451 3.672089 1.822197 0.000000 7.444709 6.043142 1.988438 4.211221 3.779310 5.029040 6.736081 4.960800 4.290539 4.852750 6.189453 3.232518 6.603631 1.105943 6.191059 7.272837 2.202081 7.066295 6.927690 5.968966 7.437826 0.000000 7.600227 5.651393 2.096049 3.482296 2.617933 4.953872 6.733224 4.670214 4.012747 4.366913 6.059431 2.619557 6.106780 1.104833 6.217499 6.409446 2.195481 7.231553 6.789224 5.577415 7.099375 1.821418 0.000000 9.644161 3.397941 7.188816 4.021038 6.851493 7.734764 7.196132 5.416473 6.523880 4.113577 5.888301 6.729061 2.169420 7.764329 7.973209 1.096713 9.084074 10.541483 5.402520 2.602552 2.565158 7.997763 7.120848 0.000000 8.262096 2.646701 6.720165 3.720632 6.133455 6.593732 5.847959 4.382991 5.534555 3.406833 4.636839 6.008760 2.173598 7.545194 6.674328 1.097794 8.735946 9.251328 4.147056 3.105791 2.574184 7.931321 7.027868 1.772190 0.000000 8.466609 2.781504 5.720626 2.634293 5.132157 6.341046 6.232776 4.203039 5.095784 2.925924 4.967734 5.130694 2.170279 6.277365 6.775025 1.101419 7.502848 9.162290 4.796623 2.508056 3.114404 6.669511 5.606016 1.770577 1.768487 0.000000 8.145915 7.975022 3.402468 5.951810 4.023667 5.870028 8.083605 6.528580 5.465523 6.640801 7.775495 4.099312 8.604250 2.168549 7.200526 8.968866 1.096528 7.235262 8.679061 8.083806 9.547235 2.566260 2.607348 9.717550 9.514922 8.164305 0.000000 6.871300 7.171751 2.787775 5.260057 2.584543 4.580130 6.898526 5.478827 4.279314 5.795100 6.682857 2.911208 7.964098 2.169597 5.943721 8.192489 1.101445 5.955946 7.651763 7.655825 8.924781 3.115131 2.511648 9.044381 8.565696 7.371028 1.771680 0.000000 6.571505 7.428418 2.649365 5.726628 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10.251741 10.224099 8.057395 6.818492 6.418982 1.785809 1.786211 0.000000 0.4193755 0.2698765 0.1745770 -14.02909 -14.02563 -10.04125 -10.03758 -10.00958 -9.98709 -9.97152 -9.96336 -9.95695 -9.94942 -9.92452 -9.89465 -9.88981 -7.71703 -5.74005 -5.73341 -5.72715 -1.04010 -1.03539 -0.95724 -0.95700 -0.93854 -0.84511 -0.78879 -0.74492 -0.71569 -0.70382 -0.65376 -0.64645 -0.60704 -0.59629 -0.57844 -0.53059 -0.51587 -0.49521 -0.48730 -0.47603 -0.43805 -0.43562 -0.42515 -0.42237 -0.41439 -0.40791 -0.40246 -0.40029 -0.39658 -0.38596 -0.37293 -0.37100 -0.36253 -0.35390 -0.34840 -0.33160 -0.32522 -0.31070 -0.30558 -0.30446 -0.29761 -0.29388 -0.27383 -0.26824 -0.26177 -0.24435 -0.24130 -0.21769 -0.21345 -0.10398 -0.09343 -0.04291 -0.01878 0.01679 0.04485 0.05507 0.06164 0.08011 0.09131 0.09960 0.10540 0.10823 0.11681 0.12323 0.14220 0.14596 0.15234 0.15509 0.15837 0.16214 0.17076 0.17279 0.17722 0.19049 0.19353 0.19739 0.20298 0.20383 0.21725 0.21804 0.22720 0.23873 0.24265 0.24440 0.25392 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-78.4827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19369999999986 AuxInfo=1/0/N:16,17,18,13,14,11,8,9,10,12,15,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1/rA:32SOOO1O1N2N2C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s2s4s8;s7s8;s3s5s9;s2;s3;s1s6s7;s13;s14;s1;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.647352 0.000000 5.780565 4.828152 0.000000 6.817344 2.338216 3.075404 0.000000 5.762758 5.031998 2.341928 3.232108 0.000000 2.742218 4.813341 3.170557 4.306604 3.164479 0.000000 2.679694 4.119050 4.991555 4.871533 5.078037 2.442964 0.000000 4.530659 2.380534 3.269689 2.432440 3.410465 2.434089 2.443092 0.000000 3.994718 3.713578 2.377894 2.945932 2.441861 1.361947 2.794590 1.422699 0.000000 6.015726 1.394285 3.502169 1.256789 3.681209 3.790148 3.804900 1.485116 2.533673 0.000000 3.940561 2.763884 4.508706 3.714618 4.640507 2.774328 1.355986 1.424412 2.417774 2.551479 0.000000 5.162730 4.401846 1.379560 2.761430 1.248990 2.428737 4.307854 2.584835 1.516642 3.021331 3.845591 0.000000 8.138249 1.498088 5.662625 2.773284 5.858882 6.187349 5.614372 3.768344 4.983738 2.458707 4.260250 5.367805 0.000000 7.110056 5.906475 1.500413 3.814821 2.799916 4.526209 6.472373 4.641190 3.777381 4.591989 5.951917 2.448011 6.476985 0.000000 1.802496 4.905319 4.381483 5.034231 4.409874 1.365459 1.372733 2.728992 2.323186 4.214074 2.311879 3.684661 6.383148 5.807020 0.000000 8.758457 2.491598 6.403237 3.342510 6.054110 6.798610 6.295774 4.479736 5.602335 3.221890 4.987981 5.866682 1.530721 7.097385 7.028292 0.000000 7.191647 7.234512 2.491733 5.210981 3.341880 4.876704 7.118656 5.652182 4.516774 5.877791 6.853945 3.221918 7.922459 1.530312 6.202151 8.496959 0.000000 1.882313 7.595730 5.441131 7.182879 5.341241 2.896260 4.124042 5.257157 4.242082 6.671746 5.140648 4.919810 9.023801 6.512150 2.838223 9.599948 6.210643 0.000000 4.771042 2.423776 5.361900 4.043385 5.518543 3.867070 2.091679 2.187850 3.421426 2.788801 1.092973 4.758575 3.825981 6.763765 3.298694 4.574176 7.780242 6.135069 0.000000 8.492924 2.122595 5.231014 2.452363 5.676806 6.323368 6.102454 4.011966 5.037947 2.580021 4.761731 5.160403 1.103944 5.862076 6.706578 2.190626 7.362384 9.203091 4.506965 0.000000 8.548300 2.054110 6.476394 3.762325 6.847011 6.832965 5.932212 4.409612 5.719610 3.278720 4.619659 6.258236 1.101438 7.353708 6.857870 2.198508 8.801014 9.592013 3.969605 1.810381 0.000000 7.726757 6.043355 2.054331 4.044575 3.792869 5.203704 6.940753 5.061622 4.397255 4.849325 6.339828 3.261551 6.478457 1.101193 6.391762 7.249557 2.199654 7.231832 7.058236 5.733505 7.268939 0.000000 7.609189 5.777666 2.120779 3.504361 2.502676 4.922450 6.789176 4.750337 4.014234 4.475338 6.142612 2.563997 6.190598 1.103634 6.209076 6.600989 2.195003 7.069329 6.893966 5.568489 7.154661 1.808764 0.000000 9.852023 3.444354 7.221733 4.151310 6.935340 7.857327 7.369138 5.527510 6.627754 4.198477 6.049300 6.784571 2.167179 7.779911 8.114236 1.105823 9.220246 10.680682 5.584407 2.553014 2.537584 7.841243 7.226330 0.000000 8.574642 2.725687 6.978771 4.022681 6.456638 6.884142 6.080020 4.620890 5.818705 3.619852 4.852236 6.291488 2.184148 7.806088 6.932439 1.103470 9.140249 9.561715 4.308167 3.107809 2.552111 8.044033 7.342717 1.789258 0.000000 8.568675 2.802634 5.879698 2.876763 5.258378 6.430492 6.289947 4.289844 5.201383 3.043626 5.029181 5.251985 2.182955 6.454571 6.831822 1.102660 7.802921 9.224325 4.840923 2.515766 3.111899 6.712913 5.845000 1.788213 1.796265 0.000000 8.281325 8.056647 3.445607 5.918465 4.164119 5.973949 8.205106 6.638769 5.561940 6.719196 7.887364 4.197811 8.605878 2.167550 7.304915 9.130520 1.105944 7.232490 8.782067 7.954983 9.501901 2.539905 2.560896 9.768180 9.844600 8.395990 0.000000 6.798178 7.352085 2.801270 5.364147 2.859481 4.559427 6.921259 5.598314 4.345047 5.961138 6.757802 3.050170 8.126145 2.181981 5.908644 8.558326 1.102581 5.692753 7.737396 7.681982 9.052995 3.112088 2.519770 9.340024 9.109130 7.793813 1.789426 0.000000 6.863554 7.541379 2.722682 5.719299 4.005358 4.802631 7.017361 5.827200 4.655069 6.223862 6.894110 3.618645 8.336868 2.182935 6.041061 9.057789 1.103566 5.822806 7.844963 7.799160 9.132367 2.552728 3.110019 9.819185 9.667099 8.454996 1.789727 1.795643 0.000000 2.478522 7.471843 5.231201 6.876938 4.696578 2.774210 4.315101 5.124982 4.016320 6.468050 5.181458 4.513836 8.849687 6.204145 3.007023 9.273352 5.874757 1.098376 6.207619 9.028490 9.513762 7.046291 6.621912 10.349724 9.237434 8.794358 6.868902 5.201555 5.662986 0.000000 2.479248 7.499016 4.825504 6.915325 5.132890 2.796535 4.334988 5.154566 4.043742 6.501155 5.207292 4.566072 8.886140 5.839515 3.025335 9.584596 5.475830 1.098429 6.233056 8.945150 9.457400 6.472819 6.524074 10.635013 9.662750 9.210857 6.488379 5.093200 4.955907 1.798121 0.000000 2.417661 8.630276 6.487060 8.281936 6.372431 3.988151 4.972789 6.316567 5.339354 7.748490 6.093272 6.001238 10.075145 7.500142 3.783339 10.643988 7.073652 1.100976 7.038848 10.279755 10.611888 8.211052 8.081341 11.731536 10.561569 10.280621 8.050564 6.529726 6.619165 1.813549 1.813576 0.000000 0.4112440 0.2623312 0.1701934 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8563 LenP2D= 26977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.04D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1234.49359884256 -1234.34147533423 0.152123508331 -1234.69889917172 -0.357423837483 -1234.73035669576 -0.031457524048 -1234.87926806145 -0.148911365691 -1234.88852179798 -0.009253736529 -1234.88908268691 -0.000560888922 -1234.88940668613 -0.000323999222 -1234.88943576112 -0.000029074994 -1234.88943781925 -0.000002058127 -1234.88954423618 -0.000106416933 -1234.88954429944 -0.000000063263 -1234.88954439138 -0.000000091937 -1234.88954459961 -0.000000208231 -1234.88954462823 -0.000000028619 -1234.88954462953 -0.000000001303 -1234.88954462971 -0.000000000173 -1234.88954462970 0.000000000003 -1234.88954463 18 1.230972268664e+03 -5.802601912347e+03 1.886755843325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43618813e-01 -4.86780831e-01 5.46571718e-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 29 30 31 32 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002601067 0.037964166 0.003604507 0.001690044 0.018580892 0.002566482 -0.000247274 0.010147274 0.013611577 -0.001400564 -0.072874793 -0.006085509 -0.000780420 -0.030021385 -0.064183987 0.005562680 0.002164000 -0.001124712 0.001941773 0.007739575 0.000489082 -0.003304019 0.001057724 -0.000278444 0.005223376 -0.003154513 -0.003305828 0.007878458 0.054669659 0.005076817 -0.001694104 0.005676076 0.000885173 -0.005043317 0.035682219 0.048957937 -0.003873294 0.005835788 0.008340805 -0.005734877 -0.002864258 0.009840978 -0.019521336 -0.018371240 0.000606908 -0.002735372 -0.006386323 -0.009980829 0.009207294 -0.003742422 -0.007414388 0.019390204 -0.027214681 -0.005699882 0.006740881 -0.004231701 -0.001228430 -0.002834515 -0.000396041 -0.000521275 -0.005342510 -0.005718464 -0.000681451 0.000591254 -0.007417689 -0.003665495 0.000905279 -0.002019156 0.000604508 -0.005564023 -0.000841978 0.001812310 -0.000107490 0.005285929 -0.000250373 0.000772784 -0.001619974 0.001205194 -0.000799056 -0.005716353 0.002031168 -0.001653808 -0.000221121 -0.001134017 0.001426373 0.001989886 0.004560109 -0.001891568 0.001176620 -0.000987944 -0.001436228 0.000735155 0.001903719 0.000032306 0.004107129 0.000445291 0.072874793 0.015222268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.90571528395 -1234.90578362656 -0.000068342611 -1234.90578243753 0.000001189037 -1234.90578397079 -0.000001533264 -1234.90578410237 -0.000000131576 -1234.90578413992 -0.000000037557 -1234.90578414284 -0.000000002912 -1234.90578414296 -0.000000000129 -1234.90578414300 -0.000000000031 -1234.90578414298 0.000000000015 -1234.90578414 10 1.230091527728e+03 -5.765784346616e+03 1.868962361540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22728 0.97851 1.00696 1.09589 0.83279 1.78898 1.79688 1.80875 0.21191 0.21084 0.20942 0.58380 0.68359 0.82886 0.27291 0.53765 0.87965 1.13240 0.85928 0.94902 0.90562 0.98064 1.18689 1.24788 0.17346 0.38462 0.46685 1.13243 0.85925 0.95490 0.89229 1.24538 1.02844 1.13764 0.46627 0.22481 0.30235 1.13253 0.85913 0.97466 0.87087 1.29873 1.04579 1.02909 0.44593 0.20687 0.38227 1.13256 0.85911 0.97964 0.86301 1.02286 1.24716 1.09801 0.37401 0.37865 0.25742 1.15973 0.83027 0.88521 0.75795 1.09790 0.97314 0.86458 0.18615 -0.08493 0.28911 1.15979 0.83027 0.89283 0.74127 0.91599 1.15922 0.84424 -0.15187 0.27120 0.27280 1.17427 0.81393 0.75016 0.45377 0.89348 0.91725 0.82345 -0.04652 -0.11015 0.24265 1.17441 0.81376 0.77282 0.40570 0.89412 0.91728 0.74523 0.05760 -0.07752 0.20182 1.17457 0.81375 0.80006 0.25683 0.86081 0.85377 0.74510 0.05750 0.07288 0.16048 1.17446 0.81396 0.77351 0.53143 0.92768 0.92607 0.71337 0.13335 0.15868 0.18878 1.17457 0.81376 0.80206 0.27572 0.73307 0.89600 0.82205 0.16497 0.08955 0.04725 1.17445 0.81417 0.75195 0.60667 0.69750 0.94033 0.93227 0.05988 0.16596 0.11447 1.17445 0.81419 0.75286 0.60576 0.93378 0.64837 0.98882 0.09447 0.05374 0.18513 1.17443 0.81416 0.77501 0.55160 0.89043 0.87593 0.77823 0.08985 0.24180 0.23799 1.17422 0.81440 0.72769 0.67639 0.91608 0.93664 0.86703 0.20051 0.22581 0.12499 1.17423 0.81441 0.72785 0.67484 0.86141 0.91869 0.93965 0.11517 0.20035 0.23461 1.17428 0.81432 0.72837 0.81444 0.86020 0.86810 0.96430 0.18889 0.15277 0.25918 0.51052 0.19838 0.51023 0.25305 0.51565 0.25731 0.51584 0.25726 0.51029 0.24866 0.50667 0.27229 0.50833 0.26224 0.50796 0.23830 0.50682 0.27517 0.50821 0.23924 0.50855 0.26315 0.50445 0.20833 0.50497 0.21224 0.50577 0.24879 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.304254 -0.286660 -0.243750 -0.245868 -0.212431 0.040907 0.064261 0.087710 0.094769 0.204233 -0.341293 0.181000 -0.257651 -0.251567 -0.429433 -0.663764 -0.661197 -0.824849 0.291108 0.236723 0.227039 0.226902 0.241046 0.221043 0.229431 0.253741 0.218012 0.252547 0.228298 0.287216 0.282790 0.245434 0.00000 -4.63002509e-01 -5.89918956e-01 6.34730736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1768 -1.4994 1.6133 2.4972 -84.2641 -115.2845 -117.3728 -5.5782 -0.5329 -6.4277 21.3764 -9.6440 -11.7324 -5.5782 -0.5329 -6.4277 -117.3954 -121.6466 139.2661 -29.1591 6.3809 28.9592 -40.3237 0.0401 63.5762 -7.5814 -3927.1130 -3142.5932 -487.6998 -145.8836 6.2779 -427.6455 98.7554 82.3928 111.2118 -1307.2670 -853.8795 -640.1445 14.5197 35.8759 -83.4530 0 -1234.9057841 5.419E-9 5.211E-5 15.8928038,-7.1700879,-8.7227159,-4.1472554,-0.3962083,-4.7788386 C01 [X(C11H14N2O4S1)] -0.4630025 -0.589919 0.6347307 @ 0.000047751 -0.000089830 0.000019421 -0.000006884 0.000090592 0.000010864 -0.000049316 0.000089963 -0.000007630 0.000012161 -0.000113810 0.000004218 -0.000015911 -0.000115544 -0.000203453 -0.000008738 -0.000067695 -0.000011679 -0.000089271 0.000018081 0.000028364 0.000002138 0.000033190 -0.000074717 0.000039796 0.000099258 0.000169794 -0.000014808 0.000013408 -0.000026439 0.000095436 0.000015939 0.000082360 0.000035575 -0.000003630 0.000155021 0.000019698 0.000002897 0.000000776 0.000045103 -0.000010732 -0.000020850 0.000050583 0.000005134 -0.000128298 -0.000011147 0.000002414 -0.000021308 0.000024424 -0.000005909 0.000017725 -0.000112287 0.000119282 0.000024403 -0.000016430 0.000003363 -0.000032866 -0.000028106 0.000001025 0.000020672 -0.000021822 -0.000025498 0.000001841 -0.000002413 0.000002424 -0.000004943 -0.000020045 -0.000023427 0.000008319 0.000006475 -0.000008944 0.000014975 0.000000048 0.000017435 -0.000007838 0.000004764 -0.000005179 -0.000007168 -0.000023834 -0.000001843 -0.000019308 -0.000001330 0.000004601 -0.000007195 -0.000002538 -0.000000844 0.000018960 0.000007290 -0.000020437 -0.000005205 0.000012728 -0.000020721 0.000001283 0.000020909 -0.000004961 -0.000000098 256.19369999999986 AuxInfo=1/0/N:16,17,18,13,14,11,8,9,10,12,15,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1/rA:32SOOO1O1N2N2C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s2s4s8;s7s8;s3s5s9;s2;s3;s1s6s7;s13;s14;s1;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000295830 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.19369999999986 0 1 AuxInfo=1/0/N:16,17,18,13,14,11,8,9,10,12,15,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1/rA:32SOOO1O1N2N2C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s2s4s8;s7s8;s3s5s9;s2;s3;s1s6s7;s13;s14;s1;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5951.inp" -scrdir="/scratch/" chk=000295830-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295830 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000069 0.064623 0.019679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.051056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1431.8247053672 216 500 216 71 71 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19369999999986 AuxInfo=1/0/N:16,17,18,13,14,11,8,9,10,12,15,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1/rA:32SOOO1O1N2N2C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s2s4s8;s7s8;s3s5s9;s2;s3;s1s6s7;s13;s14;s1;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.647352 0.000000 5.780565 4.828152 0.000000 6.817344 2.338216 3.075404 0.000000 5.762757 5.031998 2.341928 3.232108 0.000000 2.742218 4.813341 3.170557 4.306605 3.164479 0.000000 2.679694 4.119050 4.991555 4.871533 5.078037 2.442964 0.000000 4.530659 2.380534 3.269689 2.432440 3.410465 2.434089 2.443093 0.000000 3.994717 3.713578 2.377894 2.945933 2.441861 1.361946 2.794589 1.422699 0.000000 6.015726 1.394286 3.502169 1.256789 3.681209 3.790148 3.804899 1.485115 2.533673 0.000000 3.940560 2.763884 4.508706 3.714618 4.640507 2.774327 1.355986 1.424412 2.417773 2.551479 0.000000 5.162730 4.401847 1.379561 2.761430 1.248989 2.428737 4.307854 2.584835 1.516642 3.021331 3.845591 0.000000 8.138249 1.498088 5.662625 2.773284 5.858882 6.187348 5.614372 3.768343 4.983738 2.458707 4.260250 5.367805 0.000000 7.110056 5.906474 1.500412 3.814820 2.799916 4.526209 6.472373 4.641189 3.777381 4.591988 5.951916 2.448011 6.476985 0.000000 1.802496 4.905319 4.381484 5.034231 4.409873 1.365459 1.372734 2.728993 2.323185 4.214074 2.311880 3.684661 6.383148 5.807019 0.000000 8.758457 2.491598 6.403237 3.342509 6.054109 6.798609 6.295773 4.479735 5.602336 3.221890 4.987981 5.866682 1.530722 7.097384 7.028292 0.000000 7.191647 7.234512 2.491733 5.210981 3.341880 4.876704 7.118657 5.652182 4.516774 5.877791 6.853945 3.221918 7.922459 1.530313 6.202151 8.496959 0.000000 1.882313 7.595730 5.441132 7.182880 5.341241 2.896260 4.124042 5.257157 4.242081 6.671746 5.140648 4.919810 9.023800 6.512149 2.838223 9.599947 6.210643 0.000000 4.771042 2.423777 5.361900 4.043385 5.518542 3.867069 2.091678 2.187851 3.421426 2.788801 1.092973 4.758574 3.825981 6.763764 3.298694 4.574176 7.780242 6.135069 0.000000 8.492924 2.122595 5.231013 2.452362 5.676806 6.323367 6.102453 4.011965 5.037947 2.580021 4.761730 5.160403 1.103944 5.862075 6.706578 2.190626 7.362383 9.203091 4.506965 0.000000 8.548299 2.054110 6.476394 3.762325 6.847011 6.832964 5.932211 4.409611 5.719610 3.278720 4.619658 6.258236 1.101438 7.353708 6.857870 2.198508 8.801014 9.592012 3.969605 1.810382 0.000000 7.726756 6.043355 2.054330 4.044575 3.792869 5.203704 6.940753 5.061621 4.397254 4.849324 6.339828 3.261551 6.478457 1.101193 6.391761 7.249556 2.199654 7.231831 7.058236 5.733504 7.268939 0.000000 7.609189 5.777666 2.120779 3.504362 2.502677 4.922450 6.789177 4.750337 4.014235 4.475338 6.142612 2.563998 6.190598 1.103634 6.209076 6.600989 2.195003 7.069329 6.893967 5.568488 7.154662 1.808764 0.000000 9.852023 3.444354 7.221733 4.151310 6.935340 7.857327 7.369138 5.527510 6.627755 4.198478 6.049300 6.784572 2.167180 7.779911 8.114237 1.105823 9.220246 10.680682 5.584408 2.553015 2.537584 7.841243 7.226331 0.000000 8.574642 2.725687 6.978771 4.022681 6.456638 6.884142 6.080019 4.620889 5.818706 3.619852 4.852235 6.291488 2.184148 7.806088 6.932439 1.103470 9.140249 9.561715 4.308167 3.107809 2.552110 8.044033 7.342717 1.789258 0.000000 8.568674 2.802633 5.879698 2.876763 5.258378 6.430492 6.289946 4.289843 5.201383 3.043626 5.029180 5.251985 2.182955 6.454571 6.831822 1.102659 7.802921 9.224325 4.840923 2.515766 3.111899 6.712913 5.845001 1.788214 1.796265 0.000000 8.281324 8.056647 3.445606 5.918465 4.164119 5.973949 8.205106 6.638769 5.561940 6.719196 7.887363 4.197811 8.605878 2.167551 7.304914 9.130519 1.105943 7.232489 8.782067 7.954982 9.501901 2.539905 2.560896 9.768180 9.844600 8.395990 0.000000 6.798178 7.352086 2.801271 5.364148 2.859481 4.559428 6.921260 5.598315 4.345047 5.961138 6.757802 3.050171 8.126145 2.181982 5.908644 8.558326 1.102581 5.692753 7.737396 7.681982 9.052996 3.112088 2.519770 9.340025 9.109131 7.793814 1.789426 0.000000 6.863554 7.541380 2.722683 5.719300 4.005358 4.802631 7.017361 5.827200 4.655070 6.223862 6.894110 3.618645 8.336868 2.182936 6.041061 9.057789 1.103567 5.822806 7.844963 7.799160 9.132367 2.552728 3.110020 9.819185 9.667099 8.454996 1.789727 1.795643 0.000000 2.478521 7.471844 5.231202 6.876939 4.696578 2.774211 4.315102 5.124983 4.016321 6.468050 5.181459 4.513836 8.849688 6.204145 3.007023 9.273352 5.874758 1.098376 6.207619 9.028490 9.513762 7.046292 6.621912 10.349725 9.237434 8.794358 6.868902 5.201556 5.662987 0.000000 2.479248 7.499016 4.825505 6.915326 5.132890 2.796535 4.334988 5.154567 4.043741 6.501155 5.207292 4.566072 8.886140 5.839515 3.025335 9.584596 5.475831 1.098429 6.233055 8.945150 9.457400 6.472819 6.524074 10.635013 9.662750 9.210857 6.488379 5.093200 4.955908 1.798122 0.000000 2.417661 8.630277 6.487060 8.281937 6.372431 3.988151 4.972789 6.316567 5.339353 7.748490 6.093271 6.001238 10.075145 7.500142 3.783339 10.643988 7.073652 1.100976 7.038848 10.279755 10.611887 8.211051 8.081341 11.731536 10.561569 10.280621 8.050564 6.529726 6.619165 1.813549 1.813576 0.000000 C11H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19369999999986 AuxInfo=1/0/N:16,17,18,13,14,11,8,9,10,12,15,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1,15.1/rA:32SOOO1O1N2N2C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s2s4s8;s7s8;s3s5s9;s2;s3;s1s6s7;s13;s14;s1;s11;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4112440 0.2623312 0.1701934 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= 9870 NPrTT= 49874 LenC2= 8563 LenP2D= 26977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.04D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1234.50457180693 -1234.15766435853 0.346907448405 -1234.60838707859 -0.450722720067 -1234.59348650430 0.014900574294 -1234.87565438006 -0.282167875762 -1234.89950815563 -0.023853775572 -1234.90397603914 -0.004467883510 -1234.90551252668 -0.001536487534 -1234.90569253110 -0.000180004423 -1234.90570578602 -0.000013254918 -1234.90570889687 -0.000003110848 -1234.90575282237 -0.000043925506 -1234.90575295653 -0.000000134155 -1234.90575297642 -0.000000019887 -1234.90575318058 -0.000000204164 -1234.90575321442 -0.000000033840 -1234.90575321626 -0.000000001836 -1234.90575321638 -0.000000000128 -1234.90575321641 -0.000000000031 -1234.90575322 19 1.230091601472e+03 -5.765784307771e+03 1.868962247716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753406. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.04D-14 1.01D-09 XBig12= 6.21D+02 1.87D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.04D-14 1.01D-09 XBig12= 2.22D+02 4.96D+00. 96 vectors produced by pass 2 Test12= 1.04D-14 1.01D-09 XBig12= 1.14D+00 2.06D-01. 96 vectors produced by pass 3 Test12= 1.04D-14 1.01D-09 XBig12= 4.95D-04 3.29D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.01D-09 XBig12= 1.60D-07 8.99D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.01D-09 XBig12= 3.82D-11 6.41D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.01D-09 XBig12= 3.67D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.135 -7.016 179.594 5.687 6.607 102.134 446.869 -38.055 341.260 12.845 34.252 193.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.800S 2018-04-18T03:26:07.000+02:00 -88.11246 -18.81827 -18.81099 -18.77383 -18.76880 -14.03315 -14.03005 -10.04693 -10.04084 -10.01321 -9.99292 -9.97464 -9.96699 -9.95828 -9.95631 -9.92698 -9.90109 -9.89508 -7.71359 -5.73667 -5.73096 -5.72374 -1.02049 -1.01442 -0.94327 -0.93990 -0.93710 -0.84680 -0.77828 -0.73174 -0.71120 -0.70201 -0.65110 -0.64391 -0.60287 -0.59309 -0.57690 -0.53244 -0.51834 -0.49656 -0.48501 -0.47243 -0.43425 -0.42953 -0.42569 -0.41754 -0.41090 -0.40497 -0.39979 -0.39595 -0.39295 -0.38404 -0.36813 -0.36263 -0.35705 -0.35397 -0.34331 -0.33617 -0.32796 -0.31087 -0.30749 -0.30577 -0.29769 -0.29167 -0.27520 -0.26940 -0.25909 -0.24416 -0.23965 -0.21772 -0.21722 -0.11059 -0.09761 -0.05276 -0.02729 -0.00515 0.02675 0.03931 0.04998 0.07239 0.08594 0.09511 0.09864 0.10508 0.11168 0.11897 0.13868 0.14013 0.14972 0.15448 0.15767 0.16042 0.16403 0.16836 0.17011 0.18233 0.18728 0.18995 0.19385 0.19679 0.21048 0.21180 0.22710 0.23697 0.24324 0.24447 0.25034 0.25827 0.26047 0.26190 0.26915 0.27318 0.27439 0.28622 0.29084 0.29563 0.30443 0.31823 0.32818 0.32978 0.33978 0.34159 0.35149 0.36888 0.37275 0.38873 0.40203 0.40956 0.41919 0.42144 0.43498 0.44549 0.44969 0.45912 0.48027 0.49094 0.50122 0.51784 0.52900 0.53711 0.54508 0.55690 0.59001 0.59201 0.62529 0.66145 0.66456 0.67717 0.69362 0.70070 0.70580 0.74941 0.75690 0.76148 0.78596 0.80212 0.81076 0.82338 0.84383 0.85596 0.86720 0.87133 0.88391 0.89931 0.91592 0.93778 0.94655 0.95545 0.97270 1.00414 1.02850 1.05312 1.06770 1.07263 1.07524 1.08182 1.08482 1.08790 1.10657 1.12035 1.12796 1.16304 1.18709 1.21408 1.24446 1.26445 1.28520 1.33072 1.43085 1.45479 1.66501 1.69728 1.73556 1.79151 5.10200 5.11316 5.18508 7.41734 22.30554 22.41888 22.47783 22.48145 22.52774 22.54984 22.55676 22.59426 22.60681 22.61378 22.69300 31.48949 31.52597 41.50059 41.51633 41.52836 41.55639 191.67207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.304188 -0.286683 -0.243735 -0.245894 -0.212448 0.040939 0.064211 0.087583 0.094709 0.204315 -0.341266 0.181082 -0.257596 -0.251522 -0.429278 -0.663759 -0.661182 -0.824874 0.291100 0.236711 0.227025 0.226889 0.241036 0.221045 0.229425 0.253723 0.217996 0.252539 0.228283 0.287217 0.282790 0.245433 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 18 S O O O O N N C C C C C C C C C C C 0.304188 -0.286683 -0.243735 -0.245894 -0.212448 0.040939 0.064211 0.087583 0.094709 0.204315 -0.050166 0.181082 0.206140 0.216403 -0.429278 0.040434 0.037636 -0.009435 0.00000 -6.28436547e-01 4.86333241e-01 -5.77634701e-01 2.53135379e+02 -7.01619717e+00 1.79594073e+02 5.68704736e+00 6.60652054e+00 1.02134334e+02 -18.2933 -11.4205 -4.5121 -0.0011 -0.0007 0.0006 4.3180 31.1441 35.5378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.9705 30.6829 35.5226 45.8860 68.3243 76.6823 87.7838 101.6844 106.9324 117.5481 122.8064 137.8604 190.7620 204.3969 210.8839 239.7391 262.4766 288.2131 300.5720 316.0901 328.6444 358.8858 405.7515 427.7374 443.7627 495.6688 511.5027 644.4560 652.5140 665.5435 693.9140 708.4259 729.0236 745.9566 778.0301 804.6288 815.4714 825.1878 831.8248 862.3739 962.2412 980.7888 985.0160 996.4533 1005.3903 1027.1522 1094.5805 1094.9634 1101.5289 1152.9821 1155.4846 1158.5537 1196.3802 1254.1679 1267.3002 1271.8580 1277.6557 1298.3555 1348.9288 1352.8159 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