Gaussian 09 GINC-KIMIK2027 CBGUSER 000008536 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.17969999999985 0 1 AuxInfo=1/0/N:10,17,16,15,14,8,13,11,12,9,7,6,3,2,4,5,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:27SOO1O1O1O1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s1;s1;;s1;s7;s3s7;s7;s9;s6s8;s11s12;s11;s13;s14;s15s16;s8;s8;s10;s10;s10;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12120.inp" -scrdir="/scratch/" chk=000008536.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 2 4 5 7 25 9 12 8 9 10 12 18 19 11 20 21 22 13 14 13 15 16 23 17 24 17 26 27 1.6276 1.4424 1.4427 1.794 0.986 1.228 1.227 1.5279 1.5242 1.5338 1.5081 1.0969 1.0972 1.4835 1.0962 1.0957 1.0953 1.3981 1.4004 1.4791 1.4 1.3954 1.0867 1.3949 1.0867 1.3931 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 1 8 8 9 7 7 7 12 12 18 3 3 7 7 7 7 20 20 21 9 9 13 6 6 8 11 11 12 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 7 5 7 7 25 8 9 10 9 10 10 12 18 19 18 19 19 7 11 11 20 21 22 21 22 22 13 14 14 8 13 13 12 15 15 16 23 23 17 24 24 17 26 26 16 27 27 109.4088 109.3656 96.4628 122.826 107.8323 107.6922 115.7007 108.0707 109.1486 108.1969 110.6721 111.8109 108.875 113.0412 112.1477 110.2253 106.3109 107.653 107.1588 122.8674 119.5211 117.5293 111.3947 111.3659 111.8979 107.482 106.7383 107.7139 121.0174 119.2186 119.7514 121.6783 120.8327 117.3908 120.7817 119.9697 119.237 120.0734 121.3372 118.5863 120.0063 121.3212 118.67 120.1093 119.931 119.9591 120.086 119.953 119.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 5 7 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 10 10 10 1 1 8 8 10 10 1 1 1 8 8 8 9 9 9 7 7 18 18 19 19 3 3 7 7 9 9 14 14 9 9 13 13 6 6 8 8 11 11 12 12 11 11 23 23 13 13 24 24 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 25 25 25 8 9 10 8 9 10 8 9 10 12 18 19 12 18 19 12 18 19 3 11 3 11 3 11 20 21 22 20 21 22 20 21 22 6 13 6 13 6 13 13 14 13 14 12 15 12 15 16 23 16 23 11 15 11 15 17 24 17 24 17 26 17 26 16 27 16 27 15 27 15 27 28.2003 165.3436 -83.3101 -67.6057 52.8174 171.1523 179.5798 -59.9971 58.3378 45.1261 165.5492 -76.1159 170.5526 50.3786 -68.9235 51.0874 -69.0866 171.6113 -70.4748 169.3512 50.0491 25.4464 -157.8696 144.2605 -39.0554 -92.4631 84.2209 -61.9706 58.011 178.6331 179.1316 -60.8868 59.7352 56.5385 176.5201 -62.8578 145.5633 -38.0122 -90.9791 85.4453 23.5848 -159.9908 -170.9049 10.3919 12.2957 -166.4076 3.2997 -177.9505 -178.0038 0.7459 178.2426 -1.1009 -0.4773 -179.8208 -173.4289 7.8123 10.1148 -168.644 -0.4838 -179.8992 178.2853 -1.1301 -0.0564 -179.7928 179.3051 -0.4313 -0.0513 -179.8105 179.3796 -0.3797 0.3214 -179.9194 -179.9423 -0.1831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7329 LenP2D= 24528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.12D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00313 0.00709 0.00929 0.01308 0.01593 0.01680 0.01827 0.02112 0.02118 0.02123 0.02157 0.02161 0.02169 0.02805 0.03537 0.03812 0.04732 0.05539 0.05658 0.05726 0.06161 0.06918 0.08529 0.09317 0.09585 0.10276 0.13011 0.13970 0.15184 0.15951 0.15999 0.16000 0.16008 0.16053 0.16170 0.16997 0.17160 0.18708 0.19524 0.21668 0.22000 0.22515 0.22660 0.24491 0.24784 0.25067 0.25296 0.27582 0.28551 0.30561 0.31241 0.32082 0.33638 0.34012 0.34039 0.34110 0.34171 0.34204 0.35134 0.35195 0.35234 0.35257 0.38250 0.40831 0.41938 0.45312 0.45999 0.46586 0.47556 0.51106 0.53991 0.89085 0.91999 0.99363 RFO step: Lambda=-2.46878467D-06. 1 2 3 0.00162646 0.00000175 0.00000000 0.00000264 0.00000233 0.00000233 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.49509 3.05207 3.04642 3.91464 1.90032 2.39702 2.38099 2.88684 2.88493 2.90241 2.90012 2.09693 2.08120 2.81726 2.08326 2.08496 2.09123 2.70057 2.68138 2.82992 2.67544 2.66120 2.06826 2.66363 2.06872 2.68147 2.06885 2.06908 1.92739 1.80579 1.81300 2.10075 1.92164 1.87157 1.83445 1.83284 1.86562 1.80074 1.98872 2.01590 1.93952 1.94806 1.92340 1.94839 1.86910 1.90793 1.86336 2.12600 2.12997 2.02461 1.93607 1.93105 1.91306 1.89516 1.89961 1.88793 2.12080 2.07167 2.09009 2.11501 2.13260 2.03444 2.11020 2.08877 2.08397 2.09601 2.06693 2.12022 2.09744 2.06429 2.12143 2.09663 2.09368 2.09287 2.09739 2.09371 2.09208 0.89715 -3.11571 -1.16273 -1.62544 0.49291 2.53939 2.59389 -1.57094 0.47554 0.27927 2.39762 -1.83908 2.93824 0.86375 -1.20379 0.90261 -1.17189 3.04377 -1.37417 2.83452 0.76699 0.55163 -2.66612 2.56812 -0.64962 -1.40109 1.66435 -1.00061 1.10384 -3.09879 -2.98997 -0.88551 1.19504 0.99305 3.09751 -1.10513 2.50966 -0.68204 -1.66700 1.42449 0.34554 -2.84617 -3.06308 0.11637 0.15485 -2.94888 0.07087 -3.09493 -3.10897 0.00842 3.10298 -0.03115 -0.00144 -3.13557 -2.98622 0.17952 0.20603 -2.91142 -0.00789 3.14144 3.10986 -0.02400 -0.00608 3.14057 3.12781 -0.00872 0.00039 -3.13819 3.13399 -0.00459 0.00665 -3.13795 -3.14000 -0.00142 -0.00038 0.00039 0.00055 0.00022 0.00011 -0.00035 -0.00032 -0.00004 0.00028 -0.00015 0.00022 0.00006 0.00007 0.00031 0.00012 0.00006 0.00009 0.00009 -0.00005 0.00023 0.00003 0.00017 0.00002 0.00018 0.00001 0.00009 0.00005 0.00005 0.00004 -0.00008 0.00000 -0.00005 -0.00009 0.00019 -0.00009 -0.00002 0.00007 -0.00002 0.00000 0.00003 -0.00006 0.00014 -0.00003 -0.00002 -0.00002 -0.00009 0.00002 0.00008 0.00000 -0.00009 0.00005 0.00010 0.00007 -0.00007 -0.00007 -0.00009 0.00006 -0.00009 0.00003 -0.00003 0.00012 -0.00009 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00010 0.00008 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00007 0.00003 0.00004 0.00000 -0.00004 -0.00003 0.00006 0.00002 0.00003 0.00003 0.00001 0.00005 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 -0.00004 0.00004 -0.00001 0.00007 -0.00005 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00131 0.00112 0.00124 0.00025 0.00016 -0.00031 -0.00025 -0.00012 0.00005 -0.00127 0.00016 -0.00001 0.00003 0.00052 0.00016 0.00010 0.00019 0.00007 -0.00016 0.00026 0.00007 0.00010 -0.00002 0.00012 -0.00005 0.00011 0.00004 0.00005 -0.00028 0.00027 -0.00070 0.00031 -0.00022 0.00049 -0.00095 0.00044 -0.00023 -0.00023 0.00002 -0.00001 -0.00001 0.00048 -0.00002 0.00010 -0.00023 -0.00034 -0.00003 0.00018 -0.00007 -0.00013 0.00005 0.00034 0.00017 -0.00008 -0.00019 -0.00031 -0.00004 -0.00001 0.00004 -0.00010 0.00014 -0.00003 0.00014 0.00003 -0.00018 -0.00001 0.00037 -0.00035 -0.00006 0.00037 -0.00031 0.00002 -0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00145 -0.00106 -0.00067 0.00154 0.00167 0.00146 0.00235 0.00249 0.00228 0.00172 0.00186 0.00164 -0.00040 -0.00042 -0.00043 -0.00041 -0.00042 -0.00043 -0.00041 -0.00042 -0.00043 -0.00048 -0.00076 -0.00009 -0.00036 -0.00008 -0.00035 0.00063 0.00079 0.00073 0.00026 0.00042 0.00036 0.00024 0.00040 0.00034 0.00095 0.00138 0.00107 0.00150 0.00074 0.00117 0.00020 0.00025 0.00046 0.00052 0.00046 0.00012 0.00040 0.00006 -0.00020 -0.00023 -0.00015 -0.00018 -0.00106 -0.00073 -0.00150 -0.00116 0.00010 0.00031 -0.00023 -0.00002 0.00007 0.00013 0.00010 0.00016 -0.00018 -0.00014 -0.00040 -0.00036 0.00010 0.00006 0.00004 0.00000 -0.00122 0.00003 0.00012 0.00149 0.00015 -0.00011 -0.00021 -0.00034 0.00058 0.00040 0.00040 0.00016 0.00015 0.00027 0.00013 0.00004 0.00007 0.00001 -0.00005 0.00028 -0.00007 0.00019 0.00003 0.00019 0.00005 -0.00002 0.00004 0.00003 0.00005 -0.00011 0.00068 -0.00028 -0.00057 0.00042 0.00045 -0.00057 0.00073 -0.00002 0.00003 0.00028 -0.00041 0.00046 0.00007 -0.00021 0.00000 -0.00020 -0.00015 0.00024 -0.00008 -0.00021 0.00037 0.00038 0.00036 -0.00031 -0.00046 -0.00038 0.00024 -0.00028 0.00004 -0.00002 0.00025 -0.00021 0.00004 -0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00005 -0.00006 0.00001 -0.00004 -0.00006 0.00011 -0.00004 -0.00004 0.00008 0.00225 0.00186 0.00253 -0.00401 -0.00391 -0.00406 -0.00416 -0.00406 -0.00422 -0.00370 -0.00359 -0.00375 0.00021 -0.00013 0.00014 -0.00033 -0.00068 -0.00041 -0.00003 -0.00038 -0.00011 0.00116 0.00044 0.00094 0.00022 0.00098 0.00026 0.00114 0.00125 0.00124 0.00171 0.00182 0.00181 0.00180 0.00192 0.00190 0.00005 0.00048 0.00041 0.00085 0.00014 0.00057 -0.00070 -0.00071 0.00001 0.00000 0.00004 0.00005 0.00005 0.00005 -0.00002 0.00013 -0.00003 0.00012 -0.00002 -0.00003 -0.00045 -0.00046 -0.00005 -0.00016 -0.00004 -0.00015 0.00000 -0.00004 -0.00015 -0.00019 0.00001 -0.00006 0.00013 0.00006 0.00001 0.00009 0.00004 0.00012 -0.00253 0.00114 0.00136 0.00175 0.00032 -0.00043 -0.00046 -0.00046 0.00063 -0.00087 0.00055 0.00015 0.00017 0.00080 0.00029 0.00014 0.00026 0.00007 -0.00021 0.00053 0.00000 0.00029 0.00002 0.00031 0.00000 0.00009 0.00008 0.00008 -0.00023 0.00015 -0.00002 0.00003 -0.00079 0.00092 -0.00051 -0.00014 0.00050 -0.00025 0.00006 0.00027 -0.00042 0.00095 0.00005 -0.00012 -0.00023 -0.00054 -0.00018 0.00042 -0.00016 -0.00033 0.00042 0.00072 0.00053 -0.00039 -0.00065 -0.00069 0.00021 -0.00029 0.00008 -0.00011 0.00039 -0.00024 0.00018 0.00001 -0.00020 0.00000 0.00040 -0.00040 -0.00001 0.00031 -0.00030 -0.00002 -0.00011 0.00013 -0.00007 0.00001 0.00006 0.00080 0.00080 0.00186 -0.00248 -0.00223 -0.00261 -0.00181 -0.00157 -0.00194 -0.00197 -0.00173 -0.00210 -0.00019 -0.00055 -0.00029 -0.00074 -0.00110 -0.00084 -0.00044 -0.00080 -0.00054 0.00067 -0.00032 0.00086 -0.00014 0.00089 -0.00010 0.00177 0.00204 0.00197 0.00197 0.00224 0.00217 0.00204 0.00231 0.00224 0.00100 0.00186 0.00148 0.00234 0.00087 0.00174 -0.00050 -0.00046 0.00047 0.00051 0.00051 0.00017 0.00045 0.00012 -0.00022 -0.00010 -0.00018 -0.00006 -0.00109 -0.00076 -0.00195 -0.00162 0.00006 0.00015 -0.00027 -0.00017 0.00007 0.00009 -0.00005 -0.00003 -0.00017 -0.00021 -0.00026 -0.00030 0.00011 0.00015 0.00008 0.00012 3.49256 3.05322 3.04778 3.91638 1.90064 2.39660 2.38053 2.88638 2.88557 2.90154 2.90068 2.09708 2.08138 2.81806 2.08355 2.08510 2.09149 2.70064 2.68117 2.83045 2.67544 2.66149 2.06828 2.66394 2.06872 2.68156 2.06893 2.06917 1.92715 1.80594 1.81298 2.10078 1.92084 1.87250 1.83395 1.83270 1.86612 1.80050 1.98878 2.01617 1.93910 1.94902 1.92345 1.94828 1.86887 1.90739 1.86318 2.12641 2.12981 2.02428 1.93649 1.93177 1.91359 1.89477 1.89896 1.88724 2.12101 2.07138 2.09017 2.11490 2.13299 2.03420 2.11038 2.08878 2.08376 2.09602 2.06732 2.11982 2.09743 2.06460 2.12113 2.09661 2.09357 2.09300 2.09732 2.09372 2.09215 0.89795 -3.11490 -1.16087 -1.62792 0.49068 2.53679 2.59208 -1.57250 0.47360 0.27730 2.39590 -1.84118 2.93805 0.86320 -1.20407 0.90187 -1.17298 3.04293 -1.37461 2.83372 0.76645 0.55230 -2.66644 2.56898 -0.64976 -1.40019 1.66425 -0.99884 1.10589 -3.09682 -2.98800 -0.88327 1.19721 0.99509 3.09982 -1.10289 2.51066 -0.68018 -1.66552 1.42683 0.34641 -2.84443 -3.06358 0.11591 0.15532 -2.94837 0.07138 -3.09476 -3.10852 0.00853 3.10276 -0.03125 -0.00162 -3.13563 -2.98730 0.17876 0.20409 -2.91303 -0.00783 3.14159 3.10960 -0.02417 -0.00601 3.14066 3.12776 -0.00875 0.00022 -3.13840 3.13373 -0.00489 0.00676 -3.13780 -3.13992 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000546 0.000102 0.007900 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070076e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 2 4 5 7 25 9 12 8 9 10 12 18 19 11 20 21 22 13 14 13 15 16 23 17 24 17 26 27 1.8495 1.6151 1.6121 2.0715 1.0056 1.2685 1.26 1.5276 1.5266 1.5359 1.5347 1.1096 1.1013 1.4908 1.1024 1.1033 1.1066 1.4291 1.4189 1.4975 1.4158 1.4082 1.0945 1.4095 1.0947 1.419 1.0948 1.0949 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 4 4 5 1 1 1 1 8 8 9 7 7 7 12 12 18 3 3 7 7 7 7 20 20 21 9 9 13 6 6 8 11 11 12 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 7 5 7 7 25 8 9 10 9 10 10 12 18 19 18 19 19 7 11 11 20 21 22 21 22 22 13 14 14 8 13 13 12 15 15 16 23 23 17 24 24 17 26 26 16 27 27 110.4311 103.4642 103.8773 120.3642 110.1018 107.2332 105.1065 105.0139 106.892 103.1749 113.9452 115.5024 111.1264 111.6159 110.2027 111.6348 107.0917 109.3163 106.7627 121.8105 122.0382 116.0015 110.9286 110.6412 109.6104 108.5847 108.8395 108.1702 121.5131 118.6982 119.7533 121.1811 122.1891 116.5648 120.9055 119.6776 119.4025 120.0927 118.4261 121.4798 120.1743 118.2753 121.5488 120.1279 119.959 119.9124 120.1714 119.9609 119.8674 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 5 7 2 2 2 4 4 4 5 5 5 1 1 1 9 9 9 10 10 10 1 1 8 8 10 10 1 1 1 8 8 8 9 9 9 7 7 18 18 19 19 3 3 7 7 9 9 14 14 9 9 13 13 6 6 8 8 11 11 12 12 11 11 23 23 13 13 24 24 14 14 26 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 25 25 25 8 9 10 8 9 10 8 9 10 12 18 19 12 18 19 12 18 19 3 11 3 11 3 11 20 21 22 20 21 22 20 21 22 6 13 6 13 6 13 13 14 13 14 12 15 12 15 16 23 16 23 11 15 11 15 17 24 17 24 17 26 17 26 16 27 16 27 15 27 15 51.403 -178.5168 -66.6196 -93.1309 28.2419 145.4965 148.6192 -90.0081 27.2466 16.001 137.3738 -105.3716 168.349 49.489 -68.9718 51.7158 -67.1441 174.395 -78.7339 162.4061 43.9453 31.6061 -152.7572 147.1425 -37.2207 -80.2764 95.3603 -57.3309 63.2455 -177.5477 -171.3125 -50.7361 68.4707 56.8976 177.474 -63.3191 143.7931 -39.0779 -95.5118 81.6171 19.7978 -163.0733 -175.5016 6.6673 8.8725 -168.9586 4.0606 -177.3264 -178.1308 0.4822 177.7875 -1.7846 -0.0827 -179.6548 -171.0976 10.2857 11.8048 -166.8119 -0.4519 179.991 178.1821 -1.375 -0.3484 179.9417 179.2103 -0.4997 0.0224 -179.8051 179.5647 -0.2628 0.3812 -179.7912 -179.9087 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 0 244.17969999999985 AuxInfo=1/0/N:10,17,16,15,14,8,13,11,12,9,7,6,3,2,4,5,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:27SOO1O1O1O1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s1;s1;;s1;s7;s3s7;s7;s9;s6s8;s11s12;s11;s13;s14;s15s16;s8;s8;s10;s10;s10;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627593 0.000000 2.915975 2.872223 0.000000 1.442421 2.507974 2.776786 0.000000 1.442715 2.507540 4.317672 2.533414 0.000000 5.064982 5.273054 5.361105 6.198113 5.118034 0.000000 1.794037 2.554400 2.421351 2.623749 2.621673 3.613019 0.000000 2.693219 2.990582 3.599166 3.914896 2.916583 2.392391 1.527863 0.000000 2.708481 2.830322 1.228005 3.076639 3.906651 4.140852 1.524245 2.510366 0.000000 2.699963 3.927928 3.243180 3.045976 3.225408 3.982680 1.533815 2.535419 2.487683 0.000000 4.069982 3.997734 2.346109 4.555039 5.100762 3.610996 2.571873 2.900369 1.483536 3.282643 0.000000 4.081454 4.247693 4.136759 5.140254 4.403646 1.227006 2.532291 1.508123 2.920435 3.139781 2.501814 0.000000 4.588728 4.573909 3.605102 5.371291 5.293545 2.356642 2.925249 2.552404 2.508600 3.522855 1.398082 1.479129 0.000000 5.185220 4.972795 2.784170 5.414413 6.351191 4.775159 3.844278 4.294641 2.488007 4.410497 1.400377 3.781980 2.420495 0.000000 5.987275 5.885075 4.766356 6.743000 6.657522 2.801124 4.317033 3.828066 3.789435 4.758893 2.422839 2.484079 1.399999 2.792405 0.000000 6.451134 6.194520 4.177714 6.773849 7.520646 5.005565 4.981913 5.150885 3.772802 5.446598 2.422107 4.272098 2.793428 1.395397 2.415558 0.000000 6.788944 6.582270 4.992147 7.344451 7.651802 4.194579 5.171304 4.964222 4.279044 5.589895 2.796009 3.767549 2.420543 2.416259 1.394914 1.393124 0.000000 2.823209 2.531695 3.780544 4.154511 3.027895 2.879338 2.191178 1.096925 2.859978 3.494327 3.247428 2.099262 2.974377 4.547580 4.161856 5.393484 5.236758 0.000000 2.962355 3.559053 4.500201 4.234126 2.651332 2.521632 2.167305 1.097173 3.460923 2.709375 3.916529 2.117024 3.428602 5.316820 4.592819 6.127507 5.828129 1.765548 0.000000 2.920842 4.218241 3.078155 2.712527 3.661918 5.019870 2.186536 3.493704 2.718077 1.096201 3.674612 4.110556 4.230893 4.560276 5.430841 5.689950 6.058002 4.345625 3.739613 0.000000 2.884374 4.300930 4.196210 3.346222 2.901903 4.182338 2.185788 2.810375 3.456190 1.095687 4.263864 3.574384 4.293676 5.461300 5.500031 6.450273 6.465567 3.767672 2.536216 1.767432 0.000000 3.696444 4.737217 3.679606 4.070858 4.198096 3.554374 2.192148 2.809257 2.776142 1.095339 3.060085 2.848662 3.066959 4.103412 4.103955 4.925850 4.924540 3.856572 3.031689 1.758702 1.769356 0.000000 5.283825 5.038746 2.507701 5.247853 6.585684 5.742589 4.207491 4.935068 2.714672 4.755649 2.173681 4.671817 3.414685 1.086709 3.878811 2.139906 3.390719 5.142813 5.961446 4.670127 5.840920 4.602957 0.000000 6.619795 6.551585 5.734612 7.500039 7.100836 2.525251 4.955758 4.194084 4.678318 5.323739 3.416234 2.711758 2.173180 3.878866 1.086718 3.390753 2.140389 4.518070 4.771169 6.110416 5.909506 4.610756 4.965081 0.000000 2.239023 0.986017 2.382892 2.633159 3.376527 5.776092 2.948355 3.598130 2.709144 4.290168 3.855424 4.660868 4.679571 4.588595 5.929095 5.852364 6.426322 3.174856 4.328335 4.407692 4.844265 5.038448 4.477818 6.711126 0.000000 7.336429 7.026209 4.837139 7.531265 8.477519 6.070690 5.946065 6.207067 4.640504 6.370967 3.406016 5.358220 3.879602 2.153924 3.399446 1.086174 2.152180 6.416569 7.196389 6.497573 7.404742 5.852922 2.457366 4.283282 6.577419 0.000000 7.859870 7.626884 6.056519 8.429231 8.683703 4.856171 6.227239 5.930225 5.365184 6.588921 3.882210 4.636292 3.404881 3.400132 2.153746 2.152216 1.086202 6.180673 6.739583 7.065687 7.429324 5.852175 4.282959 2.458650 7.469043 2.477994 0.000000 0.8823280 0.3306861 0.2718384 -18.76947 -10.03260 -10.01589 -9.98178 -9.95706 -9.95285 -9.94608 -9.94571 -9.94494 -9.94256 -9.93597 -9.92730 -7.95842 -5.97801 -5.97671 -5.97264 -1.13192 -1.02010 -0.99963 -0.99810 -0.98943 -0.84032 -0.81497 -0.74589 -0.72920 -0.69400 -0.67228 -0.63864 -0.61125 -0.60287 -0.56475 -0.53868 -0.50498 -0.48765 -0.48018 -0.46382 -0.45247 -0.44689 -0.43862 -0.42116 -0.41847 -0.41358 -0.41166 -0.39289 -0.38402 -0.38294 -0.37762 -0.36966 -0.35641 -0.35342 -0.34088 -0.33785 -0.31932 -0.30952 -0.28761 -0.28499 -0.27748 -0.27341 -0.27018 -0.24249 -0.22771 -0.13991 -0.11243 -0.04771 -0.03574 -0.02982 0.01206 0.03404 0.04755 0.07588 0.08275 0.08568 0.08801 0.10448 0.10676 0.11034 0.12161 0.13037 0.13740 0.14431 0.15705 0.16337 0.17306 0.18688 0.18790 0.19541 0.20705 0.22345 0.23105 0.24236 0.25041 0.26661 0.27191 0.27718 0.29452 0.29941 0.30679 0.31219 0.31840 0.32800 0.33692 0.34134 0.35418 0.35602 0.37281 0.38085 0.38758 0.40153 0.40755 0.40931 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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0.96232 1.01515 1.23285 1.03452 1.13825 0.42557 0.31291 0.39637 1.13256 0.85897 0.96428 1.01753 1.17782 1.01680 1.20818 0.39567 0.30142 0.43651 1.13249 0.85917 0.97649 0.85260 1.32176 1.11756 0.94958 0.39607 0.22027 0.33261 1.17424 0.81373 0.69873 0.74240 0.83223 0.90432 0.90266 0.10533 0.05655 0.08927 1.17417 0.81406 0.72049 0.65996 0.89022 0.89655 0.93510 0.09736 0.09469 0.21569 1.17453 0.81355 0.78762 0.32104 0.93430 0.87637 0.68649 0.11778 0.05140 0.15705 1.17417 0.81424 0.71999 0.72053 0.95152 0.95792 0.82667 0.21940 0.22240 0.09258 1.17429 0.81366 0.75452 0.44925 0.90975 0.94110 0.78848 -0.07140 -0.18337 0.22134 1.17453 0.81366 0.78999 0.33512 0.93332 0.88616 0.68265 0.12546 0.07148 0.16675 1.17430 0.81366 0.75635 0.44976 0.93650 0.92378 0.77679 -0.07403 -0.15232 0.22276 1.17436 0.81395 0.75639 0.54836 0.93031 0.96534 0.73102 0.03718 0.19309 0.20826 1.17436 0.81395 0.75676 0.54707 0.92679 0.96983 0.72987 0.06101 0.17599 0.20574 1.17439 0.81407 0.75912 0.52678 0.93929 0.94513 0.73641 0.04217 0.05968 0.22821 1.17440 0.81406 0.75977 0.52825 0.95983 0.92710 0.73193 0.15164 -0.05363 0.22750 0.50434 0.19414 0.50495 0.20126 0.50742 0.21645 0.50810 0.22299 0.50958 0.24539 0.51323 0.19805 0.51272 0.19769 0.46021 0.11531 0.51816 0.23046 0.51825 0.23003 6.6404 -1.8014 -0.2367 6.8845 -112.1392 -116.4756 -102.7451 -6.9686 0.4960 -4.8120 -1.6859 -6.0223 7.7082 -6.9686 0.4960 -4.8120 233.7190 -34.5229 -6.6291 40.3519 -15.3885 4.0236 14.3019 -0.3072 8.7165 16.0862 -3617.7967 -1294.5601 -413.6542 -2.9037 5.0864 -91.4011 -8.6837 23.5182 -5.0943 -808.7134 -707.9732 -248.7666 -39.6782 -17.5290 15.9399 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 0 244.17969999999985 AuxInfo=1/0/N:10,17,16,15,14,8,13,11,12,9,7,6,3,2,4,5,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:27SOO1O1O1O1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s1;s1;;s1;s7;s3s7;s7;s9;s6s8;s11s12;s11;s13;s14;s15s16;s8;s8;s10;s10;s10;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.849523 0.000000 3.045603 2.791356 0.000000 1.615087 2.848640 3.493467 0.000000 1.612096 2.721773 4.490598 2.799937 0.000000 5.301094 6.093375 5.494071 6.485262 5.223904 0.000000 2.071536 3.090282 2.445623 3.033074 2.978063 3.634667 0.000000 2.874816 3.763462 3.683122 4.175317 2.975315 2.438240 1.527649 0.000000 2.908562 3.080680 1.268451 3.723050 4.095229 4.227107 1.526640 2.560747 0.000000 2.846150 4.253865 3.201383 3.060142 3.772704 4.131106 1.535889 2.590958 2.525827 0.000000 4.264662 4.297950 2.416172 5.189003 5.207904 3.694568 2.559052 2.933693 1.490831 3.417629 0.000000 4.306460 4.977444 4.243075 5.505182 4.501374 1.259964 2.533033 1.534678 2.978904 3.281846 2.546225 0.000000 4.809403 5.101070 3.704672 5.902359 5.383089 2.416689 2.918003 2.579418 2.547954 3.697017 1.429081 1.497527 0.000000 5.374149 5.090467 2.853299 6.141932 6.453371 4.876526 3.854614 4.345051 2.503503 4.569064 1.418926 3.841413 2.463381 0.000000 6.218342 6.395190 4.874953 7.305735 6.732067 2.876027 4.327572 3.871759 3.836124 4.975649 2.459722 2.515710 1.415784 2.834247 0.000000 6.655818 6.377997 4.260839 7.493739 7.603966 5.110364 4.999244 5.206567 3.801287 5.648317 2.449553 4.331400 2.834316 1.408247 2.451678 0.000000 7.014614 6.942451 5.096694 7.999289 7.724767 4.283643 5.189152 5.016401 4.321833 5.816521 2.831937 3.813311 2.448945 2.450028 1.409534 1.418974 0.000000 2.893266 3.323622 3.851811 4.425776 2.736301 2.970263 2.176201 1.109650 2.881965 3.517694 3.245423 2.141860 2.984680 4.554823 4.187129 5.407716 5.257949 0.000000 3.111896 4.345512 4.568463 4.281144 2.789199 2.577431 2.187972 1.101325 3.515281 2.767671 3.970810 2.164791 3.483681 5.389552 4.671279 6.212848 5.914614 1.774587 0.000000 2.941977 4.242158 2.992242 2.615060 4.164960 5.193459 2.187214 3.530286 2.763423 1.102416 3.857577 4.269925 4.451538 4.787102 5.712677 5.974071 6.366912 4.323856 3.767588 0.000000 3.000814 4.688972 4.172203 3.136585 3.528180 4.254164 2.184256 2.799060 3.486770 1.103313 4.360967 3.646811 4.409555 5.595219 5.664194 6.622391 6.650531 3.731541 2.524005 1.791064 0.000000 3.875331 5.124914 3.616180 4.135799 4.736485 3.780369 2.173584 2.917571 2.796593 1.106629 3.220143 3.060658 3.306172 4.277692 4.397911 5.164377 5.212805 3.954019 3.154281 1.796621 1.789809 0.000000 5.397731 4.922265 2.505624 5.971563 6.650202 5.825057 4.178579 4.948712 2.678382 4.840082 2.165582 4.709432 3.445569 1.094477 3.928469 2.188780 3.451843 5.110353 5.991176 4.816567 5.916279 4.687698 0.000000 6.816450 7.122682 5.828093 7.963026 7.120542 2.539859 4.932359 4.193889 4.706185 5.509514 3.441656 2.691329 2.161308 3.928739 1.094721 3.453933 2.190872 4.514372 4.804846 6.362647 6.036090 4.887733 5.022792 0.000000 2.324092 1.005605 2.118538 2.925342 3.553678 6.407730 3.200207 4.158192 2.789515 4.232501 4.036238 5.209011 5.074035 4.613596 6.328055 5.958470 6.701297 3.877903 4.860074 4.032177 4.851368 5.026152 4.262353 7.167353 0.000000 7.538360 7.119741 4.920507 8.292089 8.561717 6.183544 5.974081 6.270991 4.675032 6.579278 3.441735 5.426094 3.929092 2.172912 3.441643 1.094790 2.182067 6.435208 7.289547 6.795088 7.591161 6.089510 2.526554 4.359900 6.605082 0.000000 8.093734 7.999484 6.168552 9.089715 8.751147 4.949878 6.254432 5.990821 5.416599 6.834339 3.926842 4.688389 3.440631 3.439863 2.174192 2.181683 1.094912 6.211836 6.837009 7.400033 7.635299 6.162930 4.357454 2.529180 7.762969 2.510180 0.000000 0.8058801 0.2992903 0.2497175 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8001 NPrTT= 40856 LenC2= 7252 LenP2D= 23993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.45D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1197.42428946247 -1197.60936571373 -0.185076251269 -1197.76256650471 -0.153200790978 -1196.91609264213 0.846473862588 -1197.98542089290 -1.069328250772 -1198.03738395477 -0.051963061875 -1198.04581893637 -0.008434981602 -1198.04618920061 -0.000370264237 -1198.04627961089 -0.000090410284 -1198.04631267832 -0.000033067426 -1198.04631362577 -0.000000947447 -1198.04642963486 -0.000116009092 -1198.04642932098 0.000000313883 -1198.04642996102 -0.000000640045 -1198.04643007017 -0.000000109143 -1198.04643007827 -0.000000008102 -1198.04643007989 -0.000000001626 -1198.04643008004 -0.000000000148 -1198.04643008009 -0.000000000047 -1198.04643008008 0.000000000009 -1198.04643008 20 1.195641818123e+03 -5.664240985509e+03 1.846447071043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61252528e+00 -7.08731777e-01 -9.31246882e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.098138435 -0.003760026 0.007453558 0.012240494 -0.011404503 0.094243630 -0.019876954 -0.049396088 0.008834449 -0.072995668 -0.146700376 -0.090375082 -0.099599264 0.150614096 0.009516151 0.014869379 0.050365793 -0.003113643 0.047273861 0.017053066 -0.013990623 -0.002033781 0.008644800 -0.005673403 0.022126637 0.027907359 -0.004648567 -0.001005737 -0.002754861 -0.008167987 -0.009226765 -0.003421879 -0.002311343 -0.009887909 -0.031448016 0.002223266 0.002956526 0.010360003 -0.000507845 0.002975297 -0.012948572 -0.000643668 0.009986335 0.006167046 0.000639340 0.002048173 -0.012644550 -0.000117034 0.010433627 0.007627578 0.000508632 -0.002994107 -0.003461195 0.006965294 -0.003018098 0.003438108 0.000346760 -0.002420015 -0.005238875 -0.000839132 -0.003430452 0.005483915 0.000659380 0.005793696 0.002622901 0.000869541 -0.006819968 -0.002938219 -0.000331294 -0.003707318 0.006815920 0.000190380 -0.001286565 -0.007302244 -0.001779842 0.003462895 -0.004980920 -0.000113301 0.005997247 0.001299741 0.000162383 0.150614096 0.034936627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1198.13912958239 -1198.13926130317 -0.000131720778 -1198.13919095757 0.000070345597 -1198.13926598113 -0.000075023564 -1198.13926943648 -0.000003455349 -1198.13938580112 -0.000116364638 -1198.13938459954 0.000001201579 -1198.13938611038 -0.000001510839 -1198.13938629589 -0.000000185508 -1198.13938641158 -0.000000115688 -1198.13938642103 -0.000000009459 -1198.13938642122 -0.000000000181 -1198.13938642133 -0.000000000112 -1198.13938642135 -0.000000000018 -1198.13938642135 -0.000000000001 -1198.13938642 15 1.193398148711e+03 -5.532558520234e+03 1.782444031019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74112 1.22725 0.97896 1.00470 1.17081 0.53439 1.79820 1.79560 1.79485 0.20958 0.20915 0.20943 0.70801 0.68024 0.66939 0.47176 0.35308 0.38445 1.13265 0.85916 0.96663 0.96226 1.29088 1.03449 1.01278 0.53380 0.31114 0.43655 1.13253 0.85914 0.97352 0.87795 1.29623 1.09085 0.97945 0.40720 0.23956 0.36223 1.13288 0.85885 0.98431 1.01633 1.11580 1.12144 1.01764 0.42615 0.44143 0.38347 1.13287 0.85886 0.98438 1.01888 1.20091 0.91748 1.14076 0.46370 0.32469 0.44874 1.13257 0.85910 0.98088 0.86821 1.31136 1.09493 0.95067 0.40231 0.23069 0.33829 1.17458 0.81367 0.71852 0.75813 0.72881 0.88763 0.87794 0.16828 0.05439 0.05419 1.17422 0.81410 0.72273 0.68071 0.87513 0.89185 0.93442 0.10236 0.10384 0.24078 1.17460 0.81363 0.78762 0.35803 0.92136 0.86424 0.68177 0.03980 0.05482 0.15882 1.17421 0.81429 0.72408 0.71756 0.93956 0.96121 0.81934 0.21106 0.22994 0.08633 1.17434 0.81373 0.75206 0.48801 0.89852 0.92810 0.78344 -0.08462 -0.19608 0.22895 1.17462 0.81371 0.78856 0.37991 0.91541 0.87174 0.67387 0.12453 0.05895 0.16798 1.17436 0.81373 0.75410 0.48774 0.92704 0.90647 0.77099 -0.08381 -0.17294 0.22343 1.17440 0.81397 0.75744 0.56344 0.92349 0.95805 0.72283 0.04250 0.17809 0.20616 1.17440 0.81397 0.75706 0.56356 0.91514 0.96618 0.72546 0.05891 0.16859 0.20753 1.17443 0.81410 0.75938 0.54280 0.93063 0.93614 0.73052 0.04201 0.05992 0.22928 1.17444 0.81410 0.76028 0.54417 0.95436 0.91473 0.72458 0.14795 -0.04740 0.22800 0.49765 0.19697 0.50264 0.20675 0.50210 0.21376 0.50543 0.23346 0.50331 0.26003 0.50861 0.20324 0.50826 0.20346 0.46625 0.13847 0.51334 0.23662 0.51336 0.23671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O C C C C C C C C C C C H H H H H H H H H H 1.059025 -0.540353 -0.218677 -0.498323 -0.491284 -0.169002 -0.236143 -0.540128 0.145305 -0.677574 0.213538 0.030728 0.198899 -0.340377 -0.350796 -0.219216 -0.215203 0.305377 0.290609 0.284141 0.261107 0.236666 0.288151 0.288275 0.395279 0.250037 0.249937 0.00000 3.30487051e+00 -7.21500747e-01 -6.86260581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4001 -1.8339 -1.7443 8.7731 -115.9362 -113.3446 -108.7846 -7.3326 6.6830 -2.8208 -3.2478 -0.6562 3.9039 -7.3326 6.6830 -2.8208 275.9827 -55.6045 -26.5454 32.8138 -16.9202 -8.7101 31.2675 3.1296 5.2775 13.6439 -4015.3912 -1342.7774 -498.5380 -55.9156 82.8568 -88.9815 24.4687 73.9899 43.5667 -846.5080 -827.0980 -284.6583 -36.1934 21.6009 -6.7949 0 -1198.1393864 8.69E-9 1.995E-4 -2.4146267,-0.4878428,2.9024695,-5.451606,4.9686662,-2.0972275 C01 [X(C11H10O5S1)] 3.3048705 -0.7215007 -0.6862606 @ 0.000331649 -0.000412074 0.000375416 -0.000102658 0.000352836 -0.000169448 0.000169385 0.000305225 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AuxInfo=1/0/N:10,17,16,15,14,8,13,11,12,9,7,6,3,2,4,5,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:27SOO1O1O1O1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s1;s1;;s1;s7;s3s7;s7;s9;s6s8;s11s12;s11;s13;s14;s15s16;s8;s8;s10;s10;s10;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2201 CBGUSER 000008536 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.17969999999985 0 1 AuxInfo=1/0/N:10,17,16,15,14,8,13,11,12,9,7,6,3,2,4,5,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:27SOO1O1O1O1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s1;s1;;s1;s7;s3s7;s7;s9;s6s8;s11s12;s11;s13;s14;s15s16;s8;s8;s10;s10;s10;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-188523.inp" -scrdir="/scratch/" chk=000008536-Freq.chk nprocshared=24 mem=100GB #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 000008536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000690 0.000205 0.036092 0.010942 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.495974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.5769897042 198 460 198 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.17969999999985 AuxInfo=1/0/N:10,17,16,15,14,8,13,11,12,9,7,6,3,2,4,5,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:27SOO1O1O1O1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s1;s1;;s1;s7;s3s7;s7;s9;s6s8;s11s12;s11;s13;s14;s15s16;s8;s8;s10;s10;s10;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.849523 0.000000 3.045603 2.791356 0.000000 1.615087 2.848640 3.493467 0.000000 1.612096 2.721772 4.490597 2.799936 0.000000 5.301094 6.093375 5.494070 6.485261 5.223904 0.000000 2.071537 3.090283 2.445623 3.033074 2.978064 3.634667 0.000000 2.874816 3.763462 3.683122 4.175317 2.975315 2.438239 1.527649 0.000000 2.908563 3.080681 1.268451 3.723050 4.095230 4.227107 1.526640 2.560748 0.000000 2.846150 4.253865 3.201383 3.060142 3.772703 4.131105 1.535888 2.590957 2.525827 0.000000 4.264662 4.297950 2.416172 5.189003 5.207904 3.694568 2.559052 2.933693 1.490831 3.417629 0.000000 4.306460 4.977444 4.243075 5.505181 4.501374 1.259964 2.533033 1.534678 2.978905 3.281845 2.546225 0.000000 4.809403 5.101070 3.704672 5.902359 5.383090 2.416689 2.918003 2.579418 2.547954 3.697018 1.429081 1.497528 0.000000 5.374149 5.090468 2.853300 6.141932 6.453371 4.876526 3.854614 4.345051 2.503502 4.569065 1.418926 3.841413 2.463380 0.000000 6.218342 6.395190 4.874953 7.305735 6.732067 2.876027 4.327572 3.871759 3.836124 4.975649 2.459723 2.515710 1.415783 2.834247 0.000000 6.655818 6.377997 4.260839 7.493738 7.603966 5.110364 4.999244 5.206567 3.801286 5.648318 2.449553 4.331400 2.834315 1.408246 2.451678 0.000000 7.014614 6.942451 5.096694 7.999288 7.724768 4.283643 5.189152 5.016401 4.321832 5.816521 2.831937 3.813311 2.448945 2.450027 1.409535 1.418974 0.000000 2.893266 3.323622 3.851811 4.425776 2.736301 2.970263 2.176201 1.109650 2.881966 3.517694 3.245423 2.141859 2.984680 4.554823 4.187129 5.407716 5.257949 0.000000 3.111896 4.345512 4.568463 4.281144 2.789199 2.577431 2.187972 1.101325 3.515281 2.767671 3.970810 2.164790 3.483681 5.389552 4.671278 6.212848 5.914613 1.774587 0.000000 2.941978 4.242159 2.992243 2.615060 4.164960 5.193459 2.187214 3.530286 2.763423 1.102416 3.857577 4.269925 4.451538 4.787102 5.712677 5.974070 6.366911 4.323856 3.767588 0.000000 3.000813 4.688973 4.172203 3.136585 3.528180 4.254164 2.184256 2.799060 3.486771 1.103313 4.360967 3.646811 4.409556 5.595219 5.664194 6.622392 6.650531 3.731541 2.524005 1.791065 0.000000 3.875331 5.124914 3.616181 4.135799 4.736485 3.780368 2.173584 2.917571 2.796593 1.106629 3.220143 3.060658 3.306172 4.277692 4.397910 5.164377 5.212804 3.954019 3.154280 1.796621 1.789809 0.000000 5.397731 4.922266 2.505624 5.971563 6.650203 5.825057 4.178579 4.948713 2.678382 4.840082 2.165583 4.709432 3.445569 1.094478 3.928469 2.188780 3.451843 5.110354 5.991176 4.816567 5.916280 4.687699 0.000000 6.816449 7.122682 5.828092 7.963025 7.120542 2.539859 4.932359 4.193889 4.706185 5.509513 3.441655 2.691329 2.161307 3.928738 1.094720 3.453933 2.190872 4.514372 4.804845 6.362647 6.036090 4.887732 5.022792 0.000000 2.324091 1.005605 2.118538 2.925341 3.553677 6.407729 3.200207 4.158192 2.789515 4.232501 4.036238 5.209011 5.074035 4.613597 6.328055 5.958470 6.701296 3.877902 4.860074 4.032177 4.851368 5.026152 4.262353 7.167353 0.000000 7.538361 7.119741 4.920507 8.292089 8.561717 6.183543 5.974081 6.270991 4.675032 6.579278 3.441735 5.426095 3.929092 2.172912 3.441643 1.094790 2.182066 6.435208 7.289547 6.795087 7.591161 6.089509 2.526554 4.359899 6.605082 0.000000 8.093735 7.999485 6.168552 9.089715 8.751148 4.949879 6.254433 5.990821 5.416599 6.834339 3.926842 4.688390 3.440631 3.439863 2.174193 2.181684 1.094913 6.211836 6.837009 7.400033 7.635300 6.162930 4.357454 2.529181 7.762969 2.510180 0.000000 C11H10O5S 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 0 244.17969999999985 AuxInfo=1/0/N:10,17,16,15,14,8,13,11,12,9,7,6,3,2,4,5,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1,15.1,16.1/rA:27SOO1O1O1O1CCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s1;s1;;s1;s7;s3s7;s7;s9;s6s8;s11s12;s11;s13;s14;s15s16;s8;s8;s10;s10;s10;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8058802 0.2992903 0.2497175 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= 8001 NPrTT= 40856 LenC2= 7252 LenP2D= 23993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.45D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1197.45459334343 -1197.54545940331 -0.090866059885 -1196.89907985613 0.646379547182 -1197.13081460502 -0.231734748885 -1198.02300878102 -0.892194176009 -1197.52713721665 0.495871564377 -1197.98620248252 -0.459065265876 -1197.96196155096 0.024240931566 -1198.13366654950 -0.171704998545 -1198.13846251661 -0.004795967108 -1198.13912339929 -0.000660882680 -1198.13924029166 -0.000116892373 -1198.13928775005 -0.000047458382 -1198.13928963028 -0.000001880233 -1198.13939671635 -0.000107086074 -1198.13939637458 0.000000341769 -1198.13939683730 -0.000000462716 -1198.13939722277 -0.000000385473 -1198.13939734749 -0.000000124717 -1198.13939735390 -0.000000006407 -1198.13939735526 -0.000000001360 -1198.13939735542 -0.000000000160 -1198.13939735546 -0.000000000040 -1198.13939735544 0.000000000020 -1198.13939736 24 1.193398132593e+03 -5.532558575164e+03 1.782444055512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198157231. IVT= 142480 IEndB= 142480 NGot= 13421772800 MDV= 13227555770 LenX= 13227555770 LenY= 13227516125 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 13421772328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022936. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 6.71D+02 1.00D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 2.84D+02 3.21D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 1.05D+00 1.31D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 6.94D-04 2.86D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.38D-07 3.00D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 2.11D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 5.08D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.050 -1.072 167.948 2.584 -2.234 101.059 462.144 -35.986 446.667 13.528 -20.930 224.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1103.300S 2017-04-17T06:44:07.000+02:00 -88.31180 -18.80822 -18.80368 -18.79553 -18.78808 -18.78637 -10.04400 -10.03244 -10.00834 -9.97343 -9.97051 -9.96109 -9.96018 -9.95868 -9.95682 -9.95002 -9.93602 -7.90248 -5.92251 -5.92148 -5.91876 -1.00889 -0.99810 -0.99158 -0.92052 -0.90324 -0.83971 -0.80444 -0.74293 -0.73593 -0.69615 -0.65294 -0.63999 -0.61567 -0.58724 -0.55702 -0.51242 -0.50768 -0.48215 -0.47022 -0.46817 -0.45205 -0.43839 -0.42968 -0.42354 -0.42038 -0.41583 -0.41030 -0.39848 -0.38786 -0.38631 -0.37551 -0.36441 -0.36044 -0.35628 -0.34819 -0.34287 -0.28615 -0.28022 -0.27858 -0.27636 -0.26860 -0.26021 -0.25702 -0.25329 -0.23855 -0.15852 -0.13830 -0.11651 -0.07427 -0.05463 -0.04643 -0.03246 0.00843 0.06037 0.06632 0.07309 0.07779 0.09081 0.09787 0.10076 0.10975 0.12183 0.12238 0.12857 0.14082 0.14958 0.15638 0.17176 0.17402 0.18559 0.18950 0.20277 0.22215 0.23270 0.23616 0.24486 0.26472 0.26748 0.27533 0.28714 0.29392 0.30068 0.30771 0.31442 0.32163 0.32915 0.33772 0.33923 0.35981 0.36477 0.36954 0.38880 0.39511 0.39732 0.41451 0.41732 0.43534 0.45141 0.45504 0.45802 0.46929 0.47308 0.48881 0.51104 0.52784 0.54189 0.55069 0.55774 0.56330 0.57390 0.60481 0.61516 0.62271 0.63296 0.64469 0.66054 0.68333 0.71863 0.73953 0.74827 0.76817 0.78148 0.78919 0.79268 0.80421 0.80965 0.82408 0.84223 0.86678 0.88044 0.89983 0.92289 0.93315 0.94326 0.96215 0.97876 0.98773 1.00406 1.05490 1.06765 1.08352 1.09691 1.09985 1.12384 1.13853 1.15225 1.19849 1.21617 1.27956 1.31291 1.37530 1.39905 1.42959 1.62983 1.64530 1.69046 5.06410 5.07752 5.09109 7.25586 22.25691 22.43835 22.52052 22.52797 22.53939 22.58933 22.60469 22.63058 22.64868 22.66260 22.73507 41.37193 41.39952 41.45827 41.49983 41.52351 191.47270 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O C C C C C C C C C C C H H H H H H H H H H 1.059267 -0.540405 -0.218644 -0.498389 -0.491359 -0.169023 -0.236232 -0.540094 0.145361 -0.677605 0.213536 0.030758 0.198883 -0.340415 -0.350790 -0.219217 -0.215216 0.305342 0.290592 0.284153 0.261108 0.236691 0.288158 0.288280 0.395281 0.250041 0.249938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O C C C C C C C C C C C 1.059267 -0.145124 -0.218644 -0.498389 -0.491359 -0.169023 -0.236232 0.055840 0.145361 0.104348 0.213536 0.030758 0.198883 -0.052257 -0.062510 0.030824 0.034722 0.00000 -3.29836888e+00 -7.65253331e-01 6.70355952e-01 2.30050369e+02 -1.07209102e+00 1.67948111e+02 2.58398658e+00 -2.23443988e+00 1.01059212e+02 -4.4679 0.0014 0.0018 0.0019 6.6633 9.9154 19.8653 42.7354 76.5681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4985 42.6681 76.5635 115.6708 130.8623 164.3872 175.5670 184.6746 197.7584 208.3660 237.5540 254.5565 267.7006 297.8710 325.0410 338.6580 365.1265 397.9074 406.4229 423.2776 449.2205 462.2829 477.2523 543.3286 556.6075 588.7081 618.6691 667.7831 690.7436 718.7598 772.2964 775.7135 803.6602 848.4895 886.9808 919.1263 932.1254 956.4678 987.2395 999.5906 1014.6353 1019.8046 1044.6509 1060.3908 1081.6516 1107.6885 1115.3289 1176.4112 1194.8712 1220.4880 1238.5252 1266.4943 1289.6731 1303.4037 1390.9779 1399.9502 1430.2668 1439.0569 1455.7104 1462.1681 1467.3867 1553.3172 1575.1759 1593.2861 1619.5769 2987.8449 2989.8999 3084.1090 3101.6541 3113.2865 3144.3137 3155.8619 3165.8972 3176.7334 3414.7754 8.3785 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