Gaussian 09 GINC-KIMIK2072 CBGUSER 000290241 EM64L-G09RevD.01 9-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 212.18419999999992 0 1 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3CCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s4s12;s2s5s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11302.inp" -scrdir="/scratch/" chk=000290241.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 000290241 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 32 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 11 13 14 15 13 15 24 14 15 25 7 11 12 8 16 17 9 18 19 10 20 21 11 22 23 13 14 1.7555 1.7474 1.2104 1.2128 1.3788 1.4401 1.0234 1.4526 1.4095 1.0316 1.4909 1.3654 1.4494 1.5375 1.1126 1.1125 1.5368 1.1078 1.1061 1.5438 1.1077 1.1054 1.4799 1.1092 1.1122 1.3881 1.4509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 13 13 15 14 14 15 7 7 11 6 6 6 8 8 16 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 11 11 22 1 1 6 6 6 13 1 1 4 2 2 5 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 24 24 15 25 25 11 12 12 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 6 10 10 13 14 14 4 12 12 5 12 12 4 5 5 91.7863 119.9581 122.0721 117.9698 126.0613 117.4328 116.5057 122.7256 124.1859 113.0812 111.0597 110.5108 109.0296 110.7927 110.5931 104.6617 111.8356 109.4662 109.6438 109.6445 109.9423 106.1459 111.8514 109.5233 110.005 109.38 109.6198 106.3048 109.8823 109.5812 109.7493 111.5838 109.8653 106.1064 111.5049 122.3621 126.1254 112.465 126.3532 121.1801 125.4324 111.1623 123.4053 116.6294 130.0371 113.3332 119.6794 124.2611 116.0595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 13 13 11 11 15 15 24 24 13 13 24 24 15 15 25 25 14 14 25 25 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 6 6 14 14 6 6 13 13 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 10 4 12 1 12 1 12 3 5 3 5 2 12 2 12 3 4 3 4 8 16 17 8 16 17 1 10 1 10 13 14 13 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 1 6 1 6 1 6 1 4 1 4 2 5 2 5 0.0523 -179.001 179.958 0.071 -179.7821 0.0916 0.218 -179.9083 -179.8499 0.1706 0.15 -179.8295 179.4671 -0.3408 -0.3544 179.8377 179.9937 -0.0279 -0.1834 179.7951 16.3705 139.7508 -105.7365 -164.6828 -41.3025 73.2101 178.8942 -2.0958 -0.1586 178.8514 -178.8205 1.6527 0.2163 -179.3105 -44.5286 77.1902 -166.7483 -167.7471 -46.0283 70.0332 76.6647 -161.6165 -45.5551 60.4098 -61.0243 -177.5174 -61.2063 177.3596 60.8664 -177.5415 61.0244 -55.4687 -43.5203 -166.4652 77.395 77.9965 -44.9484 -161.0883 -165.8136 71.2415 -44.8983 -165.4375 15.653 -43.6799 137.4106 73.7171 -105.1924 -0.1712 179.9391 179.3833 -0.5064 0.3054 -179.9188 -179.1834 0.5923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5994 LenP2D= 20225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.83D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00555 0.00567 0.01166 0.01259 0.01274 0.01280 0.01319 0.01388 0.01451 0.01490 0.01598 0.01649 0.01799 0.01852 0.02826 0.02976 0.04204 0.04383 0.04841 0.05244 0.05807 0.05995 0.07377 0.08030 0.08126 0.09008 0.09162 0.09376 0.11361 0.12172 0.15519 0.16111 0.17202 0.18647 0.19538 0.23573 0.24146 0.24753 0.25000 0.25037 0.25140 0.25832 0.26504 0.27533 0.27816 0.28138 0.30368 0.32330 0.32335 0.32362 0.32612 0.32683 0.32837 0.32865 0.33017 0.33091 0.34029 0.35461 0.36618 0.37503 0.39058 0.41531 0.42728 0.43877 0.44815 0.48043 0.49018 0.90740 0.99230 RFO step: Lambda=-7.17162601D-06. 1 2 3 0.00220428 0.00000387 0.00000000 0.00000261 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.47210 3.38994 2.39062 2.38167 2.62095 2.66935 1.93061 2.71104 2.65144 1.93688 2.86818 2.61145 2.74854 2.92656 2.08661 2.09466 2.92475 2.09468 2.08962 2.93714 2.09274 2.08981 2.84790 2.09260 2.09693 2.64414 2.76613 1.55651 2.13040 2.13807 2.01471 2.25013 2.01694 2.01612 2.11769 2.19225 1.97324 1.94291 1.91391 1.90224 1.93968 1.92411 1.83785 1.94911 1.91082 1.91028 1.90267 1.92241 1.86668 1.94174 1.90640 1.92968 1.90585 1.90553 1.87323 1.90555 1.91892 1.91657 1.93878 1.92490 1.85880 1.95403 2.11524 2.21391 1.97764 2.23076 2.07476 2.16648 1.96334 2.15337 2.08634 2.21891 1.97794 2.13659 2.16682 1.97977 -0.00134 3.13963 3.14060 -0.00054 -3.13853 0.00257 0.00228 -3.13980 3.14081 0.00058 -0.00006 -3.14029 3.14106 0.00064 -0.00169 3.14107 3.14080 -0.00219 0.00037 3.14057 0.25699 2.41070 -1.86902 -2.88409 -0.73039 1.27308 -3.13830 0.00396 0.00284 -3.13808 3.13779 0.00381 -0.00333 -3.13731 -0.78996 1.31894 -2.92339 -2.92890 -0.82000 1.22086 1.32331 -2.85098 -0.81012 1.09629 -1.00891 -3.06646 -1.01735 -3.12255 1.10309 -3.06045 1.11753 -0.94001 -0.78555 -2.91662 1.32687 1.31997 -0.81109 -2.85078 -2.92002 1.23210 -0.80759 -2.87710 0.26377 -0.75805 2.38283 1.29874 -1.84357 0.00224 -3.13891 3.13696 -0.00419 -0.00418 3.13614 -3.13779 0.00252 0.00040 -0.00056 -0.00023 -0.00110 0.00043 -0.00005 -0.00010 -0.00061 0.00052 -0.00004 -0.00003 -0.00046 -0.00012 -0.00006 0.00004 0.00000 -0.00010 0.00004 0.00000 -0.00001 0.00006 -0.00003 -0.00049 -0.00004 0.00000 -0.00022 0.00011 -0.00002 -0.00010 -0.00008 0.00018 -0.00031 0.00044 -0.00013 -0.00016 -0.00006 0.00022 -0.00004 0.00002 -0.00002 0.00004 0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00003 -0.00005 -0.00003 -0.00009 0.00004 0.00001 0.00002 0.00006 -0.00004 -0.00009 -0.00001 0.00001 0.00008 0.00002 0.00000 -0.00023 -0.00013 0.00036 -0.00012 0.00000 0.00012 0.00002 0.00016 -0.00018 0.00004 -0.00029 0.00026 0.00004 -0.00025 0.00021 -0.00006 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00006 -0.00002 -0.00007 0.00003 0.00000 0.00007 0.00004 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00000 0.00001 0.00005 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00180 0.00045 0.00070 0.00047 0.00009 -0.00062 0.00000 -0.00150 0.00019 -0.00003 0.00026 -0.00051 -0.00038 -0.00008 0.00008 -0.00006 0.00016 -0.00006 -0.00006 0.00016 -0.00008 -0.00007 -0.00014 -0.00007 -0.00008 -0.00029 0.00008 -0.00029 -0.00029 -0.00016 0.00046 -0.00065 0.00025 0.00040 -0.00035 -0.00014 0.00049 -0.00010 -0.00027 0.00005 0.00002 0.00012 0.00019 -0.00010 -0.00007 -0.00003 -0.00013 0.00025 0.00009 -0.00022 -0.00005 0.00017 -0.00022 0.00020 0.00012 -0.00043 0.00028 0.00003 -0.00024 0.00000 0.00039 -0.00043 -0.00024 0.00067 0.00016 0.00019 -0.00035 -0.00008 0.00007 0.00001 0.00016 -0.00087 0.00071 -0.00002 -0.00056 0.00058 0.00053 -0.00047 -0.00024 -0.00014 0.00012 0.00002 0.00012 0.00001 -0.00018 -0.00001 -0.00017 0.00000 0.00023 0.00033 -0.00001 0.00009 -0.00001 -0.00019 0.00023 0.00006 -0.00053 -0.00076 -0.00065 0.00029 0.00006 0.00017 -0.00005 0.00102 -0.00077 0.00029 -0.00008 -0.00042 0.00068 0.00034 -0.00027 -0.00055 -0.00049 0.00014 -0.00014 -0.00009 -0.00018 -0.00046 -0.00041 0.00067 0.00112 0.00090 0.00092 0.00136 0.00114 0.00074 0.00118 0.00097 -0.00012 0.00028 -0.00037 -0.00046 -0.00007 -0.00072 -0.00033 0.00007 -0.00058 0.00057 -0.00059 0.00048 -0.00068 0.00081 -0.00035 -0.00026 -0.00016 0.00005 0.00015 0.00018 0.00007 -0.00018 -0.00029 0.00110 -0.00186 -0.00034 -0.00121 0.00093 0.00002 -0.00024 -0.00116 0.00114 -0.00008 -0.00022 -0.00071 -0.00017 -0.00010 0.00004 0.00000 -0.00027 0.00018 0.00001 0.00005 0.00024 -0.00006 -0.00135 -0.00010 0.00004 -0.00035 0.00028 0.00000 -0.00003 -0.00060 0.00063 -0.00102 0.00243 -0.00141 -0.00066 0.00001 0.00065 0.00006 0.00042 -0.00046 0.00040 0.00022 -0.00068 0.00083 0.00021 0.00017 0.00023 -0.00084 -0.00067 0.00016 0.00051 -0.00052 0.00042 -0.00002 -0.00057 0.00000 -0.00029 -0.00035 0.00057 0.00009 -0.00003 -0.00076 -0.00054 0.00130 -0.00062 0.00013 0.00049 0.00004 0.00071 -0.00075 0.00024 -0.00091 0.00068 0.00026 -0.00089 0.00064 -0.00433 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0.00073 0.00014 0.00015 0.00011 -0.00059 -0.00058 -0.00006 0.00046 -0.00035 0.00020 0.00018 -0.00045 -0.00043 -0.00001 -0.00033 0.00033 0.00009 0.00036 -0.00119 -0.00078 0.00197 -0.00046 0.00032 0.00014 -0.00004 0.00078 -0.00075 0.00040 -0.00178 0.00139 0.00024 -0.00146 0.00122 -0.00380 -0.00279 0.00144 0.00208 0.00039 -0.00031 0.00085 0.00014 0.00307 -0.00061 0.00265 -0.00103 0.00009 -0.00133 0.00000 -0.00142 -0.00224 0.00151 -0.00216 0.00159 -0.00034 0.00027 -0.00047 -0.00375 -0.00314 -0.00388 0.00154 0.00046 0.00455 0.00348 0.00014 0.00030 -0.00303 -0.00287 0.00040 0.00109 0.00055 -0.00006 0.00064 0.00010 0.00008 0.00078 0.00024 -0.00108 -0.00161 -0.00113 -0.00179 -0.00231 -0.00184 -0.00081 -0.00133 -0.00086 0.00154 0.00141 0.00118 0.00221 0.00208 0.00185 0.00189 0.00176 0.00153 -0.00208 -0.00091 -0.00217 -0.00100 -0.00146 -0.00029 0.00001 0.00064 -0.00014 0.00050 -0.00147 0.00007 -0.00130 0.00024 3.47499 3.38853 2.39098 2.38093 2.62197 2.66875 1.93037 2.70838 2.65277 1.93676 2.86822 2.61023 2.74798 2.92638 2.08672 2.09460 2.92464 2.09480 2.08958 2.93735 2.09290 2.08969 2.84641 2.09243 2.09688 2.64349 2.76649 1.55622 2.13008 2.13731 2.01579 2.24845 2.01962 2.01511 2.11668 2.19212 1.97438 1.94287 1.91405 1.90183 1.94010 1.92446 1.83735 1.94984 1.91095 1.91042 1.90278 1.92182 1.86609 1.94169 1.90686 1.92933 1.90605 1.90571 1.87278 1.90512 1.91890 1.91624 1.93911 1.92499 1.85916 1.95284 2.11446 2.21589 1.97718 2.23108 2.07489 2.16644 1.96413 2.15262 2.08673 2.21713 1.97932 2.13683 2.16536 1.98100 -0.00514 3.13684 -3.14114 0.00154 -3.13814 0.00225 0.00313 -3.13966 -3.13930 -0.00003 0.00259 -3.14132 3.14115 -0.00069 -0.00170 3.13965 3.13855 -0.00068 -0.00179 -3.14102 0.25665 2.41097 -1.86949 -2.88784 -0.73353 1.26920 -3.13676 0.00442 0.00740 -3.13461 3.13794 0.00411 -0.00635 -3.14018 -0.78956 1.32004 -2.92283 -2.92895 -0.81935 1.22096 1.32339 -2.85020 -0.80988 1.09520 -1.01052 -3.06759 -1.01914 -3.12487 1.10125 -3.06126 1.11620 -0.94087 -0.78402 -2.91520 1.32805 1.32218 -0.80901 -2.84894 -2.91813 1.23387 -0.80607 -2.87918 0.26286 -0.76022 2.38182 1.29728 -1.84386 0.00224 -3.13827 3.13683 -0.00369 -0.00565 3.13621 -3.13910 0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001096 0.000166 0.009588 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.829921e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 11 13 14 15 13 15 24 14 15 25 7 11 12 8 16 17 9 18 19 10 20 21 11 22 23 13 14 1.8374 1.7939 1.2651 1.2603 1.3869 1.4126 1.0216 1.4346 1.4031 1.025 1.5178 1.3819 1.4545 1.5487 1.1042 1.1084 1.5477 1.1085 1.1058 1.5543 1.1074 1.1059 1.507 1.1074 1.1096 1.3992 1.4638 -DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 13 13 15 14 14 15 7 7 11 6 6 6 8 8 16 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 11 11 22 1 1 6 6 6 13 1 1 4 2 2 5 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 24 24 15 25 25 11 12 12 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 6 10 10 13 14 14 4 12 12 5 12 12 4 5 5 89.1815 122.0632 122.5026 115.4342 128.9227 115.5621 115.5151 121.3346 125.6068 113.0586 111.3207 109.6592 108.9903 111.1354 110.2436 105.3008 111.6758 109.4817 109.4508 109.0152 110.1458 106.9527 111.2538 109.2288 110.5623 109.1971 109.1787 107.3283 109.1799 109.9458 109.8112 111.0839 110.2888 106.5014 111.9578 121.1943 126.8479 113.3105 127.8133 118.8748 124.1299 112.4913 123.3788 119.5383 127.1342 113.3275 122.4177 124.1496 113.4327 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 13 13 11 11 15 15 24 24 13 13 24 24 15 15 25 25 14 14 25 25 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 6 6 14 14 6 6 13 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 6 10 4 12 1 12 1 12 3 5 3 5 2 12 2 12 3 4 3 4 8 16 17 8 16 17 1 10 1 10 13 14 13 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 1 6 1 6 1 6 1 4 1 4 2 5 2 -0.077 179.8874 -180.0567 -0.031 -179.8247 0.147 0.1308 -179.8975 -180.0449 0.0332 -0.0033 -179.9252 179.9695 0.0364 -0.097 179.9699 179.9544 -0.1252 0.0209 -180.0587 14.7245 138.1228 -107.0872 -165.2463 -41.8481 72.9419 -179.8113 0.2267 0.1629 -179.799 179.7824 0.2184 -0.1906 -179.7546 -45.2613 75.5698 -167.4977 -167.8135 -46.9824 69.9501 75.8199 -163.349 -46.4164 62.8127 -57.8065 -175.6951 -58.2898 -178.9091 63.2024 -175.3508 64.03 -53.8586 -45.009 -167.1099 76.0242 75.6289 -46.472 -163.3379 -167.3048 70.5943 -46.2716 -164.8458 15.1129 -43.4329 136.5259 74.4124 -105.6289 0.1282 -179.8464 179.7348 -0.2398 -0.2397 179.6873 -179.7824 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.18419999999992 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3CCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s4s12;s2s5s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.007547 0.000000 5.079437 4.589726 0.000000 2.783533 4.103658 2.296646 0.000000 4.488304 2.269697 2.320043 2.417488 0.000000 2.589063 3.098036 5.509659 3.673901 3.818516 0.000000 4.032447 3.071052 6.591116 5.011372 4.579298 1.490894 0.000000 4.559940 4.558806 7.933058 6.153239 6.028588 2.496837 1.537530 0.000000 4.140593 5.545339 8.290972 6.269518 6.651342 2.852422 2.546284 1.536821 0.000000 2.837791 5.612036 7.496939 5.310609 6.198310 2.537137 3.044785 2.551755 1.543845 0.000000 1.755465 4.418136 6.027806 3.879535 4.748273 1.365388 2.507600 2.820019 2.475419 1.479927 0.000000 2.594515 2.414470 4.075794 2.436202 2.425831 1.449402 2.598436 3.870611 4.287783 3.777324 2.348770 0.000000 1.747425 3.627914 3.535970 1.378774 2.748788 2.359032 3.777311 4.820727 4.893435 3.968641 2.515233 1.388064 0.000000 3.989343 1.210447 3.664032 2.899741 1.452625 2.588206 3.147982 4.622311 5.350787 5.097230 3.737743 1.450868 2.473267 0.000000 4.100623 3.593746 1.212834 1.440120 1.409542 4.300626 5.385814 6.721594 7.096264 6.355306 4.877769 2.863513 2.440911 2.550979 0.000000 4.680331 2.534351 6.499110 5.201613 4.343380 2.150157 1.112637 2.194659 3.505391 3.974188 3.330351 2.812472 4.118655 2.916081 5.333921 0.000000 4.556440 3.081834 6.771739 5.338894 4.710494 2.131209 1.112507 2.192019 2.947291 3.642742 3.130198 2.988895 4.189703 3.313287 5.597240 1.761319 0.000000 4.729300 4.871320 8.103462 6.329690 6.260609 2.889269 2.174053 1.107814 2.175725 2.805575 3.107997 4.159746 5.031046 4.907842 6.913261 2.441724 3.085588 0.000000 5.621038 4.995036 8.761470 7.100199 6.729652 3.438183 2.175067 1.106110 2.178273 3.507876 3.875217 4.736934 5.795922 5.284140 7.554463 2.595601 2.437939 1.769814 0.000000 4.423180 5.631673 8.387083 6.425576 6.746141 3.138898 2.797864 2.174062 1.107676 2.178375 2.873095 4.474361 5.092017 5.467566 7.208727 3.854136 2.768560 3.090370 2.517375 0.000000 4.992390 6.553781 9.338707 7.277621 7.716248 3.905799 3.501791 2.178555 1.105413 2.179784 3.417476 5.345698 5.901018 6.406296 8.147711 4.345988 3.905772 2.518833 2.487980 1.770989 0.000000 3.007629 6.415188 7.901512 5.657190 6.809665 3.347711 3.955934 3.494806 2.182140 1.109242 2.151363 4.441976 4.397703 5.814350 6.815249 4.960032 4.358891 3.854810 4.333169 2.418911 2.589562 0.000000 3.201449 6.152332 7.901498 5.708835 6.687336 3.163215 3.645293 2.947407 2.186542 1.112234 2.132116 4.320992 4.420808 5.629642 6.789364 4.387433 4.437942 2.772918 3.903432 3.080369 2.425648 1.775392 0.000000 2.987538 5.126222 2.525072 1.023373 3.340259 4.466879 5.877190 6.911423 6.868520 5.751614 4.416248 3.364678 2.108732 3.923088 2.122183 6.136128 6.225149 7.055762 7.901879 7.029598 7.828745 5.956010 6.083072 0.000000 5.519556 2.476046 2.553951 3.343282 1.031609 4.685306 5.246594 6.733247 7.477867 7.136702 5.710137 3.363844 3.780271 2.134272 2.085406 4.860462 5.289921 6.962420 7.334352 7.545059 8.538408 7.778933 7.626994 4.182747 0.000000 1.0895974 0.3913616 0.2913247 -10.05474 -10.02367 -9.99601 -9.93580 -9.92694 -9.92143 -9.91769 -9.90446 -9.89896 -9.89805 -7.74007 -5.76229 -5.75665 -5.75086 -1.01178 -0.99194 -0.91122 -0.85316 -0.83359 -0.75647 -0.72698 -0.67840 -0.67449 -0.61127 -0.60203 -0.58647 -0.55582 -0.52664 -0.51825 -0.47865 -0.46147 -0.44413 -0.43875 -0.41680 -0.39656 -0.39220 -0.38093 -0.37929 -0.37316 -0.37138 -0.36923 -0.35525 -0.34048 -0.33552 -0.29491 -0.29123 -0.28822 -0.28244 -0.25365 -0.25124 -0.23766 -0.22239 -0.19406 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74102 1.22737 0.97769 1.00638 1.08963 0.81593 1.79037 1.79960 1.80761 0.21149 0.20978 0.20904 0.60420 0.72722 0.82240 0.26957 0.50716 0.84498 1.13241 0.85925 0.96896 0.84555 1.30679 1.08096 1.03062 0.42774 0.19741 0.36415 1.13243 0.85926 0.97177 0.82675 1.06666 1.28952 1.06169 0.20452 0.41909 0.37693 1.15911 0.83115 0.82221 0.73899 0.96050 0.98624 1.18299 0.03756 0.19206 0.45552 1.15924 0.83104 0.83131 0.74185 0.98082 0.96376 1.15609 0.14055 0.15039 0.48295 1.17431 0.81376 0.75143 0.36876 0.89961 0.92122 0.79728 -0.09937 -0.27789 0.16955 1.17420 0.81420 0.72184 0.64038 0.87412 0.89441 0.92777 0.06866 0.14623 0.22783 1.17427 0.81426 0.72103 0.63224 0.87234 0.88741 0.90570 0.10441 0.13304 0.18065 1.17428 0.81427 0.72329 0.62432 0.89943 0.85098 0.90992 0.18724 0.04693 0.18728 1.17422 0.81422 0.72183 0.64396 0.85683 0.90819 0.92681 0.05291 0.15721 0.18384 1.17427 0.81385 0.72992 0.73869 0.89268 0.87076 0.86702 0.00841 0.00191 0.32867 1.17416 0.81392 0.74130 0.41371 0.92093 0.87922 0.88018 -0.00661 -0.17214 0.24791 1.17426 0.81395 0.74183 0.60926 0.84702 0.92558 0.84376 -0.00670 0.08850 0.25815 1.17448 0.81384 0.79135 0.19372 0.84599 0.91403 0.75943 0.09023 0.10021 0.15690 1.17442 0.81435 0.79025 0.13133 0.87248 0.85064 0.79589 0.07585 0.20760 0.14985 0.50600 0.23788 0.50893 0.26337 0.51337 0.27698 0.51452 0.26988 0.51325 0.27138 0.51507 0.27092 0.51093 0.26165 0.50958 0.26162 0.48320 0.17420 0.47859 0.16157 -3.5802 2.5179 -0.0095 4.3770 -98.8555 -94.5209 -94.4544 -0.7854 -0.0628 -0.1214 -2.9119 1.4227 1.4892 -0.7854 -0.0628 -0.1214 -76.7375 -14.9558 1.4502 25.0953 -31.8696 0.3303 12.2134 -19.7039 0.5378 0.3779 -3785.1956 -1274.7690 -133.4444 -95.7836 7.0284 71.4950 1.4267 3.7447 -2.3572 -669.6443 -578.5771 -229.1626 -4.0787 -1.9183 8.4145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3CCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s4s12;s2s5s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.108436 0.000000 5.160109 4.686314 0.000000 2.816648 4.132365 2.343613 0.000000 4.499744 2.334096 2.354228 2.353781 0.000000 2.680379 3.122352 5.606520 3.703414 3.824966 0.000000 4.143962 3.124053 6.728942 5.074571 4.645129 1.517777 0.000000 4.654907 4.633176 8.071718 6.215705 6.097689 2.532047 1.548666 0.000000 4.230383 5.601082 8.416679 6.329414 6.694253 2.888848 2.562104 1.547710 0.000000 2.918115 5.683030 7.626381 5.379602 6.237801 2.584327 3.076315 2.560309 1.554268 0.000000 1.837356 4.460553 6.132238 3.923360 4.755813 1.381922 2.528804 2.831583 2.495198 1.507043 0.000000 2.663867 2.445149 4.167078 2.452915 2.421542 1.454463 2.643798 3.917963 4.326025 3.824422 2.366360 0.000000 1.793877 3.663071 3.604456 1.386945 2.709106 2.384096 3.835108 4.875794 4.945752 4.027888 2.549452 1.399217 0.000000 4.054126 1.265059 3.705866 2.871792 1.434620 2.620808 3.236501 4.719800 5.425410 5.171976 3.776908 1.463771 2.465464 0.000000 4.132006 3.667204 1.260324 1.412560 1.403083 4.347893 5.479916 6.813582 7.170701 6.430022 4.926605 2.906760 2.449281 2.560480 0.000000 4.770370 2.616351 6.636679 5.253205 4.428914 2.156502 1.104184 2.202444 3.516784 3.991135 3.332170 2.851972 4.162052 3.021466 5.432274 0.000000 4.677183 3.112092 6.916904 5.409782 4.782153 2.151096 1.108445 2.194301 2.947309 3.671630 3.156559 3.032652 4.253775 3.395159 5.699458 1.758929 0.000000 4.781060 4.967446 8.228941 6.370696 6.328017 2.908018 2.184505 1.108459 2.177618 2.777216 3.084229 4.196087 5.062035 5.008208 6.992546 2.459743 3.091056 0.000000 5.722135 5.066692 8.904779 7.165351 6.809151 3.472675 2.182115 1.105781 2.190211 3.519037 3.892027 4.785960 5.854124 5.386767 7.653127 2.602097 2.442445 1.779389 0.000000 4.484074 5.624320 8.459211 6.437912 6.732543 3.128112 2.780914 2.179628 1.107430 2.184972 2.864609 4.460202 5.098768 5.482768 7.230194 3.835800 2.738609 3.090640 2.545487 0.000000 5.077588 6.622389 9.471111 7.343778 7.768927 3.949813 3.522199 2.195606 1.105882 2.183587 3.440763 5.392151 5.958957 6.492516 8.228709 4.368093 3.902288 2.543511 2.500048 1.782951 0.000000 3.056463 6.465556 8.004912 5.706902 6.820956 3.379977 3.984985 3.508111 2.194595 1.107356 2.167508 4.468842 4.436701 5.863121 6.862571 4.974187 4.389705 3.831188 4.355037 2.439299 2.592399 0.000000 3.280189 6.238062 8.045334 5.792847 6.740643 3.213673 3.668580 2.941120 2.194568 1.109645 2.159219 4.379173 4.491953 5.717136 6.877756 4.397224 4.455392 2.728276 3.891976 3.088748 2.436020 1.776397 0.000000 3.007695 5.152588 2.530917 1.021633 3.269358 4.502726 5.943918 6.977325 6.937089 5.829487 4.469081 3.382591 2.118988 3.893135 2.068484 6.186435 6.301540 7.094826 7.970547 7.054868 7.903334 6.018126 6.176863 0.000000 5.524415 2.506744 2.554797 3.274663 1.024951 4.676165 5.295520 6.791894 7.508987 7.165865 5.706406 3.343895 3.734047 2.092271 2.063511 4.934556 5.342842 7.026534 7.404478 7.517578 8.581104 7.780361 7.671218 4.103583 0.000000 1.0612319 0.3808715 0.2836671 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5969 LenP2D= 20098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1043.79393508643 -1042.86390019473 0.930034891700 -1043.66951201515 -0.805611820426 -1044.12996285529 -0.460450840131 -1044.15299742862 -0.023034573339 -1044.21506484173 -0.062067413102 -1044.21854353389 -0.003478692161 -1044.21899086995 -0.000447336059 -1044.21904359219 -0.000052722244 -1044.21904681715 -0.000003224959 -1044.21903495585 0.000011861300 -1044.21903474410 0.000000211749 -1044.21903513709 -0.000000392989 -1044.21903520709 -0.000000070000 -1044.21903522909 -0.000000022002 -1044.21903522953 -0.000000000442 -1044.21903522965 -0.000000000114 -1044.21903522967 -0.000000000022 -1044.21903522967 -0.000000000005 -1044.21903523 19 1.040854279375e+03 -4.640088475779e+03 1.461693678912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40856303e+00 9.90623094e-01 -3.72828484e-03 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008395475 0.043700051 -0.000918094 -0.029232494 -0.074638309 0.000384462 0.068567240 0.009443137 -0.000075329 -0.000528769 -0.014538099 0.000122489 -0.007796758 0.019324895 -0.000206475 0.011998055 -0.011599803 0.000314839 -0.003225384 -0.015477517 -0.000660159 -0.004203797 -0.005256598 -0.002113078 -0.006209691 -0.000075634 0.003408634 -0.013284906 0.009305603 -0.002394597 -0.009201046 -0.011225440 0.000580240 -0.009159705 -0.005582703 0.000788507 0.008943312 -0.006463683 -0.000116453 0.039402706 0.056591540 -0.000160426 -0.051476739 0.000180415 0.000063083 -0.001634604 0.003781613 0.003008945 -0.000856448 0.000504122 -0.001778595 0.000256392 0.001330681 -0.000511944 -0.000148888 -0.000031012 0.000284863 0.001317275 -0.000415696 0.000174572 -0.000332701 0.001018744 -0.000532030 0.000033786 -0.000345007 -0.000740352 -0.000826810 -0.000053817 0.001119007 0.003802819 -0.004472937 0.000027042 -0.004598321 0.004995454 -0.000069151 0.074638309 0.017402463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.23372343149 -1044.23378875823 -0.000065326731 -1044.23374251554 0.000046242689 -1044.23385213386 -0.000109618322 -1044.23385594748 -0.000003813620 -1044.23385615570 -0.000000208219 -1044.23385621285 -0.000000057156 -1044.23385621747 -0.000000004613 -1044.23385621773 -0.000000000265 -1044.23385621783 -0.000000000098 -1044.23385621784 -0.000000000010 -1044.23385622 11 1.040151602597e+03 -4.612014398230e+03 1.448022709928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.140107 -18.758119 -18.752678 -14.080354 -14.058480 -10.058485 -10.027780 -10.004815 -9.947715 -9.936535 -9.930815 -9.922537 -9.908394 -9.904152 -9.902164 -7.741544 -5.763974 -5.758927 -5.752336 -0.995373 -0.961840 -0.911045 -0.857849 -0.822381 -0.753801 -0.721996 -0.681245 -0.674131 -0.621811 -0.607800 -0.588297 -0.556653 -0.529934 -0.516548 -0.472347 -0.463937 -0.443048 -0.438851 -0.416838 -0.396725 -0.392716 -0.378184 -0.375664 -0.369026 -0.367531 -0.363870 -0.355789 -0.339577 -0.337678 -0.297358 -0.294348 -0.290312 -0.281041 -0.250751 -0.248499 -0.240430 -0.220400 -0.198053 -0.077279 -0.054745 -0.039173 -0.013103 0.016578 0.049355 0.071827 0.074491 0.086075 0.099701 0.109716 0.115274 0.126234 0.136718 0.138132 0.152993 0.154851 0.166361 0.171038 0.179383 0.185563 0.192763 0.195749 0.211509 0.221469 0.225710 0.241919 0.252666 0.268359 0.272721 0.281526 0.289352 0.297155 0.302817 0.303598 0.314289 0.320449 0.325170 0.339685 0.342895 0.352808 0.361534 0.369464 0.379216 0.385480 0.411208 0.433825 0.440450 0.453583 0.456162 0.464747 0.470640 0.488479 0.492595 0.503286 0.510575 0.534477 0.541955 0.550072 0.573485 0.581556 0.593474 0.622880 0.635187 0.652539 0.679943 0.707922 0.740186 0.754654 0.765069 0.766953 0.789197 0.806366 0.813345 0.843676 0.867380 0.884862 0.898330 0.935938 0.939536 0.962035 0.974186 0.990458 1.008380 1.050300 1.079016 1.090542 1.099033 1.119187 1.127842 1.144261 1.183868 1.200870 1.206241 1.279335 1.358677 1.389843 1.431383 1.437887 1.635151 1.710588 5.073835 5.101060 5.238360 7.493229 22.304224 22.380717 22.515838 22.551661 22.583172 22.600457 22.641713 22.673925 22.684210 22.784245 31.431619 31.469653 41.523503 41.555901 191.770496 121.095809 29.117759 29.117336 22.044057 22.043917 15.958979 15.956657 15.954175 15.954277 15.951870 15.953752 15.957425 15.958549 15.956900 15.958258 18.392329 17.453402 17.460161 17.471364 2.255905 2.556457 2.209413 2.193303 1.734253 1.486162 1.854814 1.670791 1.632579 1.830563 1.925807 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2.761045 2.979257 2.680030 2.984506 2.665816 2.675590 2.965331 2.859391 2.852956 2.999090 3.000686 2.689380 3.353425 3.284105 3.407502 3.083211 5.130082 5.203452 13.837920 13.885680 13.863412 29.848088 57.408692 57.396708 57.416474 57.401427 57.411597 57.409010 57.390033 57.383871 57.387571 57.394627 80.074440 80.073756 105.846047 105.842793 495.384882 1.040151602597D+03 PT726.500S Mon Apr 9 15:45:49 2018 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 S O O N N C C C C C C C C C C H H H H H H H H H H 0.338559 -0.213831 -0.208629 -0.366337 -0.438014 0.481339 -0.489631 -0.425348 -0.417956 -0.440027 -0.426194 0.107434 -0.295611 0.159805 0.137333 0.256123 0.227695 0.209648 0.215603 0.215368 0.214013 0.227418 0.228799 0.342600 0.359840 0.00000 -10.05848 -10.02778 -10.00481 -9.94771 -9.93653 -9.93082 -9.92254 -9.90839 -9.90415 -9.90216 -7.74154 -5.76397 -5.75893 -5.75234 -0.99537 -0.96184 -0.91104 -0.85785 -0.82238 -0.75380 -0.72200 -0.68124 -0.67413 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0.04362 -0.64564 -0.33048 0.05569 -0.14658 -0.41201 -2.17939 -0.59561 -1.13561 -0.25153 0.55119 -1.01809 0.02619 0.84860 -0.01113 -0.46401 -0.35676 0.50569 0.76549 0.18262 -0.16559 0.13547 -0.07500 0.13835 -0.00408 -0.08439 -0.32777 -0.65457 -0.21798 0.16774 0.69286 0.26647 0.31640 0.12214 -0.27502 0.00061 0.02815 0.00733 -0.01415 -0.02263 0.02327 0.03400 0.05803 -0.00311 0.00748 -0.02188 0.00871 -0.02521 0.01122 -0.02987 -0.04191 0.00911 -0.01089 -0.00342 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74106 1.22731 0.97851 1.00609 1.09298 0.83627 1.78967 1.79767 1.80789 0.21186 0.21040 0.20930 0.59087 0.69769 0.82128 0.31265 0.51594 0.86766 1.13252 0.85917 0.97316 0.86825 1.29514 1.04763 1.03100 0.44072 0.22237 0.38071 1.13253 0.85918 0.97548 0.85134 1.02332 1.28671 1.06770 0.22106 0.43527 0.39281 1.15909 0.83116 0.82405 0.72921 0.96356 0.99795 1.17582 0.02510 0.18745 0.44961 1.15921 0.83107 0.83153 0.73009 0.98501 0.97825 1.15087 0.12537 0.14496 0.47313 1.17435 0.81380 0.75082 0.40009 0.89371 0.91081 0.79110 -0.10657 -0.29316 0.17617 1.17423 0.81420 0.72335 0.64449 0.86520 0.88601 0.93244 0.07271 0.14589 0.22429 1.17429 0.81427 0.72113 0.63712 0.86781 0.88581 0.90344 0.10587 0.13357 0.17566 1.17430 0.81428 0.72346 0.63033 0.89826 0.84584 0.90785 0.18783 0.04964 0.18128 1.17425 0.81422 0.72252 0.65605 0.84407 0.90593 0.92774 0.06151 0.15432 0.18631 1.17443 0.81384 0.72956 0.77560 0.86635 0.84166 0.85003 0.03562 -0.00342 0.32146 1.17421 0.81394 0.74286 0.43116 0.91736 0.87380 0.86695 -0.02512 -0.18914 0.24663 1.17433 0.81396 0.73886 0.63970 0.82980 0.91260 0.83679 0.00508 0.07957 0.25664 1.17453 0.81390 0.78812 0.23366 0.84158 0.89690 0.75151 0.10531 0.08823 0.16906 1.17444 0.81439 0.79028 0.13706 0.86886 0.84317 0.79344 0.06197 0.22415 0.15651 0.50887 0.23341 0.51006 0.26110 0.51292 0.27925 0.51420 0.26996 0.51302 0.27244 0.51452 0.27164 0.51116 0.25994 0.51012 0.26046 0.48415 0.16815 0.48204 0.15382 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 S O O N N C C C C C C C C C C H H H H H H H H H H 0.284895 -0.250671 -0.245407 -0.343000 -0.409489 0.488872 -0.482808 -0.418972 -0.413073 -0.446910 -0.405142 0.147341 -0.287330 0.137184 0.135722 0.257720 0.228842 0.207831 0.215847 0.214542 0.213840 0.228904 0.229412 0.347707 0.364145 0.00000 -1.58921143e+00 1.08349009e+00 -2.57809940e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0394 2.7540 -0.0655 4.8893 -99.7033 -95.4188 -94.9273 -0.4832 -0.0589 0.0044 -3.0202 1.2644 1.7558 -0.4832 -0.0589 0.0044 -96.0845 -13.0241 2.0185 20.7872 -32.0832 0.5772 10.7356 -20.3662 -0.1186 0.2973 -3927.4552 -1310.8731 -135.9206 -108.7464 5.6533 68.7197 8.8140 0.7090 3.7673 -689.4541 -595.3214 -235.6429 -3.8042 -3.6358 6.2375 0 -1044.2338562 5.851E-9 3.868E-4 -2.2454333,0.9400301,1.3054032,-0.359273,-0.0438045,0.0032844 C01 [X(C10H10N2O2S1)] -1.5892114 1.0834901 -0.025781 @ 0.000715823 -0.000094593 -0.000096904 -0.000069595 0.000260879 0.000008495 -0.001060415 -0.000294496 0.000064188 0.000748949 0.000127640 0.000001648 -0.000684199 -0.001279864 0.000066491 0.000275974 0.000667153 -0.000213482 -0.000131798 0.000121860 -0.000084423 0.000180325 0.000146096 0.000139109 0.000020459 -0.000081038 -0.000106009 0.000593851 0.000170173 0.000061530 -0.000995673 -0.000963055 0.000129752 -0.000023797 -0.000034594 0.000142522 -0.001145479 0.000245087 0.000042559 0.000762800 0.000260855 -0.000037637 0.000890888 0.000812997 -0.000158701 0.000026201 -0.000066395 0.000024707 0.000074421 -0.000031632 -0.000014043 -0.000054180 -0.000061538 -0.000043847 -0.000039284 0.000026234 -0.000010499 -0.000083817 0.000006687 0.000073299 0.000018879 -0.000051559 0.000023223 -0.000030737 -0.000058663 -0.000000145 -0.000027502 -0.000019107 -0.000000217 -0.000166709 -0.000034034 -0.000004027 0.000204615 0.000224908 -0.000007590 212.18419999999992 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3CCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s4s12;s2s5s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000290241 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3CCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s4s12;s2s5s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9129.inp" -scrdir="/scratch/" chk=000290241-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 000290241 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 32 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.001282 0.000387 0.007059 0.002704 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.085195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.6061479308 178 412 178 58 58 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 25 25 25 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 0 212.18419999999992 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3CCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s4s12;s2s5s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.108436 0.000000 5.160109 4.686314 0.000000 2.816649 4.132365 2.343613 0.000000 4.499745 2.334095 2.354229 2.353782 0.000000 2.680380 3.122351 5.606521 3.703414 3.824965 0.000000 4.143962 3.124053 6.728943 5.074572 4.645129 1.517777 0.000000 4.654908 4.633177 8.071719 6.215705 6.097690 2.532048 1.548667 0.000000 4.230383 5.601082 8.416679 6.329415 6.694254 2.888848 2.562104 1.547710 0.000000 2.918115 5.683030 7.626381 5.379603 6.237802 2.584328 3.076315 2.560309 1.554268 0.000000 1.837357 4.460554 6.132239 3.923361 4.755814 1.381923 2.528804 2.831583 2.495198 1.507043 0.000000 2.663867 2.445150 4.167078 2.452915 2.421542 1.454463 2.643799 3.917963 4.326025 3.824422 2.366360 0.000000 1.793877 3.663071 3.604456 1.386945 2.709106 2.384096 3.835109 4.875795 4.945752 4.027888 2.549452 1.399217 0.000000 4.054126 1.265059 3.705867 2.871793 1.434621 2.620807 3.236501 4.719800 5.425410 5.171976 3.776908 1.463772 2.465464 0.000000 4.132007 3.667203 1.260325 1.412560 1.403082 4.347893 5.479916 6.813582 7.170701 6.430022 4.926606 2.906759 2.449281 2.560480 0.000000 4.770370 2.616351 6.636679 5.253205 4.428913 2.156501 1.104184 2.202444 3.516784 3.991135 3.332170 2.851972 4.162052 3.021465 5.432274 0.000000 4.677183 3.112092 6.916904 5.409782 4.782153 2.151096 1.108446 2.194302 2.947309 3.671630 3.156559 3.032652 4.253775 3.395159 5.699457 1.758930 0.000000 4.781060 4.967446 8.228942 6.370696 6.328017 2.908018 2.184505 1.108459 2.177618 2.777215 3.084228 4.196087 5.062035 5.008209 6.992546 2.459743 3.091056 0.000000 5.722136 5.066692 8.904780 7.165351 6.809152 3.472676 2.182115 1.105781 2.190211 3.519037 3.892027 4.785960 5.854124 5.386767 7.653127 2.602097 2.442445 1.779389 0.000000 4.484074 5.624320 8.459211 6.437912 6.732543 3.128113 2.780914 2.179628 1.107430 2.184972 2.864609 4.460202 5.098768 5.482768 7.230193 3.835800 2.738609 3.090640 2.545487 0.000000 5.077587 6.622389 9.471111 7.343777 7.768926 3.949813 3.522199 2.195606 1.105881 2.183587 3.440762 5.392150 5.958957 6.492515 8.228708 4.368093 3.902288 2.543510 2.500048 1.782950 0.000000 3.056463 6.465555 8.004911 5.706902 6.820956 3.379977 3.984985 3.508111 2.194595 1.107356 2.167507 4.468842 4.436700 5.863121 6.862570 4.974187 4.389704 3.831187 4.355037 2.439298 2.592399 0.000000 3.280188 6.238062 8.045334 5.792847 6.740643 3.213673 3.668580 2.941121 2.194568 1.109645 2.159218 4.379173 4.491953 5.717136 6.877756 4.397224 4.455392 2.728276 3.891976 3.088748 2.436021 1.776397 0.000000 3.007695 5.152589 2.530918 1.021633 3.269359 4.502726 5.943919 6.977326 6.937090 5.829487 4.469081 3.382591 2.118988 3.893135 2.068484 6.186436 6.301541 7.094826 7.970548 7.054868 7.903334 6.018125 6.176863 0.000000 5.524416 2.506744 2.554797 3.274664 1.024951 4.676165 5.295521 6.791894 7.508988 7.165866 5.706407 3.343895 3.734048 2.092271 2.063511 4.934556 5.342843 7.026534 7.404478 7.517579 8.581104 7.780361 7.671218 4.103583 0.000000 C10H10N2O2S 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 0 212.18419999999992 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:25SO1O1NNC3CCCCC3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s4s12;s2s5s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0612317 0.3808714 0.2836671 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= 6555 NPrTT= 33240 LenC2= 5969 LenP2D= 20098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1043.80468223834 -1042.66247255787 1.142209680471 -1043.61652951418 -0.954056956311 -1044.13734565084 -0.520816136662 -1044.12682860780 0.010517043038 -1044.17416157834 -0.047332970533 -1044.23220825651 -0.058046678175 -1044.23344406368 -0.001235807168 -1044.23378935477 -0.000345291093 -1044.23387340500 -0.000084050223 -1044.23387832694 -0.000004921942 -1044.23386762702 0.000010699920 -1044.23386722795 0.000000399072 -1044.23386779441 -0.000000566463 -1044.23386785701 -0.000000062604 -1044.23386787087 -0.000000013857 -1044.23386787123 -0.000000000362 -1044.23386787134 -0.000000000108 -1044.23386787136 -0.000000000017 -1044.23386787 19 1.040151545527e+03 -4.612014117287e+03 1.448022555958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 4.16D+02 1.18D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.74D+02 2.29D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 9.94D-01 1.22D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.00D-03 4.64D-03. 56 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 2.21D-07 4.25D-05. 14 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 3.21D-11 6.46D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 4.65D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.476 -0.626 153.718 -0.141 1.137 71.737 371.927 4.649 356.980 -1.246 5.514 117.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1167.700S 2018-04-12T14:33:26.000+02:00 -88.14011 -18.75812 -18.75268 -14.08035 -14.05848 -10.05848 -10.02778 -10.00482 -9.94772 -9.93654 -9.93082 -9.92254 -9.90840 -9.90415 -9.90217 -7.74155 -5.76398 -5.75893 -5.75234 -0.99537 -0.96184 -0.91104 -0.85785 -0.82238 -0.75380 -0.72200 -0.68124 -0.67413 -0.62181 -0.60780 -0.58830 -0.55665 -0.52993 -0.51655 -0.47235 -0.46394 -0.44305 -0.43885 -0.41684 -0.39672 -0.39272 -0.37818 -0.37566 -0.36903 -0.36753 -0.36387 -0.35579 -0.33958 -0.33768 -0.29736 -0.29435 -0.29031 -0.28104 -0.25075 -0.24850 -0.24043 -0.22040 -0.19805 -0.07728 -0.05475 -0.03918 -0.01310 0.01658 0.04935 0.07183 0.07449 0.08607 0.09970 0.10972 0.11527 0.12623 0.13672 0.13813 0.15299 0.15485 0.16636 0.17104 0.17938 0.18556 0.19276 0.19575 0.21150 0.22146 0.22570 0.24192 0.25266 0.26836 0.27272 0.28153 0.28935 0.29716 0.30282 0.30359 0.31429 0.32045 0.32517 0.33968 0.34290 0.35281 0.36153 0.36946 0.37921 0.38548 0.41121 0.43383 0.44045 0.45358 0.45616 0.46475 0.47064 0.48848 0.49260 0.50328 0.51057 0.53448 0.54195 0.55007 0.57348 0.58156 0.59347 0.62287 0.63519 0.65254 0.67994 0.70792 0.74019 0.75466 0.76507 0.76695 0.78919 0.80637 0.81334 0.84368 0.86738 0.88486 0.89833 0.93594 0.93954 0.96204 0.97419 0.99045 1.00838 1.05031 1.07901 1.09054 1.09903 1.11919 1.12784 1.14426 1.18387 1.20086 1.20624 1.27934 1.35868 1.38984 1.43138 1.43789 1.63515 1.71059 5.07383 5.10106 5.23836 7.49323 22.30422 22.38072 22.51584 22.55166 22.58317 22.60046 22.64171 22.67392 22.68421 22.78424 31.43162 31.46965 41.52350 41.55590 191.77049 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 S O O N N C C C C C C C C C C H H H H H H H H H H 0.284897 -0.250672 -0.245407 -0.342971 -0.409466 0.488859 -0.482785 -0.418979 -0.413068 -0.446878 -0.405173 0.147357 -0.287376 0.137177 0.135704 0.257720 0.228841 0.207833 0.215848 0.214541 0.213837 0.228902 0.229411 0.347704 0.364146 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 S O O N N C C C C C C C C C C 0.284897 -0.250672 -0.245407 0.004733 -0.045320 0.488859 0.003777 0.004702 0.015309 0.011435 -0.405173 0.147357 -0.287376 0.137177 0.135704 0.00000 1.60365736e+00 -1.06217690e+00 -1.63933690e-02 2.03476093e+02 -6.25574884e-01 1.53717537e+02 -1.41101889e-01 1.13707803e+00 7.17374754e+01 -0.0020 0.0005 0.0008 9.1142 11.1436 13.4090 60.8944 97.2410 117.3730 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.8937 97.2323 117.3716 163.7454 165.8747 177.1338 244.6279 284.9034 316.5161 330.8783 339.9214 360.4417 415.4795 452.5689 478.1317 517.2201 535.1423 561.8444 592.3703 600.4412 622.7643 636.0689 690.8220 739.4802 768.6175 778.1727 818.0210 844.9482 881.6215 900.3721 956.9638 963.5919 986.0126 1004.7126 1080.9256 1095.4176 1136.5623 1147.7948 1161.6246 1171.9971 1238.1361 1239.0976 1252.8202 1297.8198 1324.7361 1337.7098 1345.4126 1349.5327 1367.4590 1418.7942 1451.7020 1460.9152 1466.4452 1468.1939 1472.1264 1537.8872 1591.8908 1634.6224 1671.6429 2964.2738 2982.4802 2985.4266 2989.0725 3019.3415 3048.4950 3053.3186 3060.6252 3529.3306 3561.7536 5.8852 3.4440 3.1296 6.0765 8.4576 5.0020 3.2839 2.1043 5.7384 4.3394 8.8435 6.9979 7.6497 4.6818 3.8384 4.2296 4.8139 6.5467 1.4995 3.0170 4.8851 5.2498 2.5609 3.0901 2.6393 3.0008 1.5081 2.8131 8.3985 1.4802 2.6103 4.7000 3.5122 3.0873 1.8724 1.8134 1.1686 3.6732 2.1543 1.9901 1.2823 4.1598 1.2922 1.9259 1.4175 1.6432 1.5652 1.7264 1.8451 2.7997 1.1775 1.1062 2.0163 1.3785 1.0998 9.9682 6.4474 7.7314 5.3493 1.0625 1.0689 1.0625 1.0629 1.0952 1.0959 1.0990 1.1012 1.0770 1.0783 0.0129 0.0192 0.0254 0.0960 0.1371 0.0925 0.1158 0.1006 0.3387 0.2799 0.6020 0.5357 0.7780 0.5650 0.5170 0.6667 0.8122 1.2176 0.3100 0.6409 1.1163 1.2514 0.7201 0.9956 0.9187 1.0706 0.5946 1.1833 3.8461 0.7070 1.4084 2.5712 2.0118 1.8362 1.2890 1.2821 0.8894 2.8511 1.7127 1.6106 1.1582 3.7630 1.1950 1.9112 1.4657 1.7325 1.6693 1.8526 2.0329 3.3205 1.4620 1.3911 2.5547 1.7508 1.4043 13.8904 9.6263 12.1714 8.8071 5.5005 5.6021 5.5796 5.5950 5.8825 6.0007 6.0366 6.0777 7.9039 8.0595 0.2173 0.3335 0.2359 3.5079 3.7869 0.2902 7.2234 2.4593 3.4284 1.0704 2.9630 8.8804 19.9122 0.8085 5.4757 3.2040 5.4513 3.5974 56.8170 28.6598 12.4451 1.2217 2.8171 66.1322 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