Gaussian 09 GINC-KIMIK2024 CBGUSER 000277892 EM64L-G09RevD.01 26-Mar-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:11,12,7,15,13,14,9,10,8,6,5,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:29SO1O1NN2C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s5s7;s6;s6;s7;s8;s9;s10;s13s14;s7;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24540.inp" -scrdir="/scratch/" chk=000277892.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277892 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 6 6 7 7 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 2 3 4 6 5 18 8 9 10 8 11 16 17 12 13 19 14 20 21 22 23 24 25 26 15 27 15 28 29 1.4408 1.4519 1.7442 1.722 1.3699 1.0298 1.3042 1.3983 1.3998 1.5128 1.5265 1.1124 1.1094 1.4985 1.3991 1.096 1.397 1.0967 1.096 1.0977 1.0959 1.0992 1.0982 1.0998 1.3983 1.0886 1.4002 1.0887 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 5 4 1 1 9 8 8 8 11 11 16 5 5 7 6 6 13 6 6 14 7 7 7 21 21 22 8 8 8 24 24 25 9 9 15 10 10 15 13 13 14 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 3 4 6 4 6 6 5 18 18 8 9 10 10 11 16 17 16 17 17 7 12 12 13 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 15 28 28 14 29 29 118.9302 109.8527 110.5822 101.413 110.1391 104.6511 112.3999 120.9307 120.8344 122.8075 120.2069 119.5491 120.2432 111.261 110.4532 109.1566 109.6597 110.6346 105.5228 116.0304 126.5171 117.4517 119.8555 120.2352 119.9092 119.9238 120.0583 120.0173 111.0676 111.1765 111.9458 107.5352 107.6219 107.279 111.5818 112.3117 111.3864 106.7208 107.8849 106.664 119.8817 119.9259 120.1924 119.8356 120.0344 120.1301 120.2599 119.9116 119.8286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 4 4 1 18 4 4 1 1 10 10 1 1 9 9 11 11 16 16 17 17 8 8 8 16 16 16 17 17 17 5 5 5 7 7 7 6 6 19 19 6 6 20 20 9 9 27 27 10 10 28 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 5 5 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 5 18 5 18 9 10 9 10 9 10 8 8 7 12 13 19 13 19 14 20 14 20 5 12 5 12 5 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 55.7579 -97.53 -177.5459 29.1663 -62.9745 143.7377 -40.7571 138.9215 -174.2361 5.4425 77.4801 -102.8413 -167.0538 -13.7369 -177.4057 2.9484 179.4387 -0.6929 -0.2377 179.6308 -179.4097 0.3041 0.2688 179.9826 107.9185 -72.4022 -14.1147 165.5646 -129.705 49.9743 -179.5055 -59.8034 60.1645 -57.0134 62.6887 -177.3434 58.9758 178.6779 -61.3542 60.2655 -179.9484 -60.3711 -119.3759 0.4102 119.9875 0.0897 -179.9087 -179.7793 0.2224 -0.1514 179.8271 -179.8653 0.1132 0.0268 -179.9575 -179.9748 0.0409 0.0041 179.9884 -179.9743 0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6845 LenP2D= 22083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.40D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00412 0.00533 0.00612 0.00747 0.01330 0.01596 0.01855 0.02095 0.02100 0.02103 0.02106 0.02108 0.02110 0.02115 0.02158 0.02356 0.04114 0.05421 0.05454 0.05604 0.05698 0.07158 0.07255 0.09319 0.09651 0.10954 0.12122 0.12343 0.12922 0.14087 0.15843 0.15961 0.15996 0.16000 0.16000 0.16010 0.16016 0.16029 0.16098 0.16151 0.16575 0.18063 0.19675 0.21966 0.22010 0.22175 0.23885 0.24269 0.24927 0.25089 0.25290 0.28177 0.28999 0.30040 0.31367 0.32437 0.32731 0.32840 0.33755 0.33851 0.33901 0.33997 0.34046 0.34131 0.34136 0.34456 0.34793 0.34968 0.35066 0.41516 0.41878 0.42385 0.45714 0.45778 0.45801 0.46767 0.52679 0.53298 0.67180 0.97082 RFO step: Lambda=-1.44275121D-07. 1 2 3 0.00257241 0.00000283 0.00000000 0.00000207 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 3.07280 3.07700 3.66638 3.55296 2.61838 1.97767 2.49369 2.65195 2.65249 2.86285 2.93315 2.08547 2.09600 2.86981 2.67283 2.06762 2.67191 2.06854 2.08784 2.08675 2.08950 2.09839 2.08067 2.09303 2.67389 2.06901 2.67509 2.06899 2.07010 2.12933 1.95621 1.88996 1.77614 1.91952 1.75511 1.92940 1.81656 2.07148 2.09091 2.05511 2.05643 2.17138 1.96975 1.88999 1.90221 1.91779 1.90316 1.87873 2.04175 2.15036 2.09055 2.04728 2.10232 2.13350 2.04770 2.10452 2.13081 1.92644 1.92987 1.95026 1.88899 1.88051 1.88578 1.94505 1.94122 1.93873 1.87753 1.86556 1.89269 2.09730 2.08779 2.09810 2.09690 2.08804 2.09824 2.10578 2.08902 2.08836 0.65747 -1.58530 2.96069 0.71792 -1.34686 2.69355 -0.38756 2.73030 -2.75359 0.36427 1.66616 -1.49917 -2.77269 -0.67682 -3.06978 0.03676 3.12207 -0.00571 0.00592 -3.12186 -3.12033 0.00254 -0.00420 3.11867 1.93925 -1.16856 -0.18781 2.98757 -2.22684 0.94854 3.11720 -1.07633 1.02493 -1.05467 1.03498 3.13625 1.00065 3.09030 -1.09162 1.02760 3.12261 -1.05060 -2.14998 -0.05497 2.05501 -0.00112 3.14069 3.12640 -0.01498 -0.00232 3.13655 -3.12489 0.01398 -0.00509 -3.13946 3.13629 0.00192 0.00687 3.14125 -3.13199 0.00239 0.00015 0.00004 0.00002 -0.00008 0.00009 0.00004 -0.00007 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00007 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00017 -0.00011 0.00023 -0.00030 0.00018 -0.00015 -0.00005 -0.00006 -0.00007 -0.00004 0.00001 0.00001 0.00002 0.00006 -0.00002 0.00006 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00004 -0.00025 -0.00030 0.00019 -0.00014 -0.00004 0.00018 -0.00004 0.00000 -0.00001 0.00004 0.00007 -0.00006 0.00015 -0.00018 0.00002 -0.00009 0.00008 0.00001 -0.00009 0.00004 0.00005 0.00007 -0.00002 0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00013 0.00009 -0.00011 -0.00005 -0.00007 -0.00003 0.00006 -0.00002 -0.00003 0.00005 -0.00003 0.00007 -0.00002 -0.00005 0.00035 0.00087 0.00038 0.00090 0.00039 0.00091 -0.00026 -0.00029 -0.00023 -0.00026 -0.00025 -0.00028 -0.00046 -0.00099 0.00005 -0.00044 0.00008 0.00014 0.00011 0.00017 -0.00005 -0.00003 -0.00009 -0.00007 -0.00013 0.00035 -0.00015 0.00032 -0.00007 0.00040 -0.00049 -0.00049 -0.00054 -0.00049 -0.00049 -0.00054 -0.00050 -0.00050 -0.00055 0.00088 0.00083 0.00089 0.00038 0.00033 0.00039 -0.00006 -0.00008 -0.00012 -0.00014 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00005 0.00004 0.00007 0.00005 -0.00011 0.00033 -0.00004 0.00004 -0.00004 -0.00005 0.00005 0.00002 0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00010 -0.00002 -0.00002 0.00020 0.00007 -0.00014 0.00029 0.00027 0.00031 0.00021 0.00006 -0.00001 -0.00005 0.00004 -0.00006 0.00002 0.00000 0.00003 -0.00002 0.00021 -0.00021 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00008 -0.00001 0.00002 -0.00001 -0.00004 -0.00005 -0.00010 -0.00001 -0.00001 0.00002 0.00001 0.00010 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00115 0.00041 0.00117 0.00042 0.00126 0.00052 -0.00031 -0.00033 -0.00022 -0.00024 -0.00041 -0.00043 -0.00179 -0.00094 -0.00006 -0.00026 -0.00015 -0.00007 -0.00012 -0.00005 0.00016 0.00013 0.00014 0.00011 -0.00026 -0.00006 -0.00024 -0.00004 -0.00019 0.00001 -0.00026 -0.00023 -0.00028 -0.00031 -0.00028 -0.00033 -0.00033 -0.00029 -0.00035 0.00213 0.00208 0.00219 0.00192 0.00188 0.00199 0.00005 0.00009 -0.00002 0.00001 -0.00009 -0.00008 -0.00005 -0.00005 -0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00027 0.00007 0.00022 0.00019 -0.00027 0.00014 -0.00020 0.00000 -0.00004 -0.00001 -0.00007 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00010 0.00000 -0.00006 0.00023 0.00008 -0.00014 0.00033 0.00002 0.00001 0.00040 -0.00008 -0.00005 0.00013 0.00000 -0.00006 0.00001 0.00004 0.00009 -0.00009 0.00036 -0.00039 0.00001 -0.00006 0.00006 0.00000 -0.00007 0.00002 0.00006 0.00016 -0.00003 0.00005 -0.00004 -0.00006 -0.00009 -0.00011 0.00012 0.00007 -0.00009 -0.00004 0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00003 -0.00002 0.00006 -0.00001 -0.00004 0.00150 0.00128 0.00155 0.00132 0.00165 0.00143 -0.00057 -0.00063 -0.00045 -0.00050 -0.00066 -0.00072 -0.00225 -0.00194 -0.00001 -0.00070 -0.00007 0.00007 -0.00001 0.00013 0.00011 0.00010 0.00005 0.00004 -0.00039 0.00029 -0.00040 0.00028 -0.00027 0.00041 -0.00075 -0.00072 -0.00082 -0.00080 -0.00076 -0.00087 -0.00083 -0.00079 -0.00089 0.00301 0.00291 0.00308 0.00230 0.00220 0.00238 -0.00001 0.00000 -0.00015 -0.00013 -0.00007 -0.00008 -0.00005 -0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00005 0.00006 0.00006 3.07307 3.07707 3.66660 3.55315 2.61811 1.97781 2.49349 2.65195 2.65246 2.86284 2.93308 2.08547 2.09601 2.86984 2.67286 2.06761 2.67195 2.06854 2.08785 2.08677 2.08952 2.09843 2.08067 2.09305 2.67390 2.06901 2.67511 2.06899 2.07011 2.12923 1.95621 1.88990 1.77637 1.91959 1.75497 1.92972 1.81659 2.07149 2.09131 2.05503 2.05638 2.17150 1.96975 1.88993 1.90222 1.91783 1.90326 1.87865 2.04210 2.14997 2.09056 2.04722 2.10238 2.13350 2.04763 2.10453 2.13087 1.92660 1.92984 1.95031 1.88895 1.88045 1.88569 1.94494 1.94134 1.93880 1.87744 1.86552 1.89273 2.09726 2.08784 2.09808 2.09689 2.08808 2.09822 2.10584 2.08900 2.08832 0.65898 -1.58402 2.96224 0.71924 -1.34521 2.69498 -0.38813 2.72967 -2.75404 0.36377 1.66550 -1.49988 -2.77494 -0.67876 -3.06979 0.03607 3.12200 -0.00565 0.00591 -3.12174 -3.12022 0.00264 -0.00415 3.11871 1.93886 -1.16827 -0.18820 2.98785 -2.22711 0.94895 3.11645 -1.07705 1.02411 -1.05547 1.03422 3.13538 0.99982 3.08951 -1.09251 1.03061 3.12552 -1.04751 -2.14767 -0.05277 2.05739 -0.00113 3.14069 3.12625 -0.01512 -0.00239 3.13647 -3.12495 0.01392 -0.00510 -3.13947 3.13626 0.00189 0.00692 3.14130 -3.13193 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000023 0.008414 0.002572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.007699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 6 6 7 7 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 2 3 4 6 5 18 8 9 10 8 11 16 17 12 13 19 14 20 21 22 23 24 25 26 15 27 15 28 29 1.6261 1.6283 1.9402 1.8801 1.3856 1.0465 1.3196 1.4034 1.4036 1.515 1.5522 1.1036 1.1092 1.5186 1.4144 1.0941 1.4139 1.0946 1.1048 1.1043 1.1057 1.1104 1.101 1.1076 1.415 1.0949 1.4156 1.0949 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 5 4 1 1 9 8 8 8 11 11 16 5 5 7 6 6 13 6 6 14 7 7 7 21 21 22 8 8 8 24 24 25 9 9 15 10 10 15 13 13 14 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 3 4 6 4 6 6 5 18 18 8 9 10 10 11 16 17 16 17 17 7 12 12 13 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 15 28 28 14 29 29 122.0018 112.0827 108.2868 101.7653 109.9801 100.5603 110.5463 104.0815 118.6871 119.8 117.7492 117.8248 124.4107 112.8585 108.2887 108.9886 109.8811 109.0432 107.6435 116.9834 123.2068 119.7795 117.3007 120.454 122.2403 117.3246 120.5799 122.0865 110.3769 110.5735 111.7418 108.2311 107.7453 108.0473 111.443 111.224 111.0808 107.5743 106.8886 108.4434 120.1663 119.6213 120.2124 120.1437 119.636 120.2201 120.6525 119.6918 119.6545 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 6 6 2 2 3 3 4 4 1 18 4 4 1 1 10 10 1 1 9 9 11 11 16 16 17 17 8 8 8 16 16 16 17 17 17 5 5 5 7 7 7 6 6 19 19 6 6 20 20 9 9 27 27 10 10 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 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 10 10 10 10 13 13 13 13 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 5 5 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 5 18 5 18 9 10 9 10 9 10 8 8 7 12 13 19 13 19 14 20 14 20 5 12 5 12 5 12 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 37.6704 -90.831 169.6351 41.1338 -77.1694 154.3293 -22.2056 156.4345 -157.7691 20.871 95.4638 -85.896 -158.8636 -38.7792 -175.8854 2.1065 178.8814 -0.3273 0.3392 -178.8696 -178.7818 0.1456 -0.2405 178.6869 111.1107 -66.9535 -10.7606 171.1752 -127.5887 54.3471 178.6025 -61.6692 58.7242 -60.4282 59.3001 179.6936 57.3329 177.0612 -62.5454 58.8771 178.9123 -60.1948 -123.1846 -3.1495 117.7435 -0.0643 179.9481 179.1293 -0.8583 -0.1332 179.7111 -179.0433 0.801 -0.2914 -179.8776 179.6961 0.1099 0.3938 179.9801 -179.4496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:11,12,7,15,13,14,9,10,8,6,5,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:29SO1O1NN2C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s5s7;s6;s6;s7;s8;s9;s10;s13s14;s7;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440778 0.000000 1.451903 2.491529 0.000000 1.744246 2.612495 2.480458 0.000000 2.596198 3.016992 3.708413 1.369936 0.000000 1.721984 2.604892 2.606695 2.743541 3.124422 0.000000 4.937183 5.046981 6.098470 3.694094 2.391845 5.170020 0.000000 3.842121 4.174710 4.819369 2.348098 1.304152 4.385738 1.512782 0.000000 2.709864 3.067076 3.892839 3.412004 3.205654 1.398298 4.723854 4.351783 0.000000 2.702245 3.781258 2.918402 3.658752 4.250445 1.399790 6.282974 5.435995 2.426179 0.000000 5.876156 6.234908 6.955063 4.562503 3.374212 5.794606 1.526502 2.508680 5.295317 6.692236 0.000000 4.641647 5.091983 5.273065 2.939186 2.504392 5.436949 2.573702 1.498465 5.656054 6.326087 3.201535 0.000000 4.008365 4.420902 5.024948 4.652448 4.372842 2.420868 5.539278 5.385005 1.399120 2.799840 5.809515 6.703964 0.000000 4.001939 4.941954 4.312649 4.835321 5.187085 2.421144 6.916887 6.293215 2.800960 1.396980 7.106363 7.277501 2.426737 0.000000 4.513802 5.197938 5.190730 5.242487 5.235053 2.791870 6.589016 6.268807 2.421209 2.420400 6.704750 7.442516 1.398321 1.400176 0.000000 4.744695 4.666387 6.058486 3.858913 2.492064 4.796931 1.112417 2.168432 4.107821 5.997756 2.170318 3.501288 4.870490 6.543770 6.055078 0.000000 5.649979 5.574641 6.779895 4.388045 3.168389 6.087722 1.109351 2.149554 5.658567 7.259765 2.180463 2.768864 6.532087 7.959228 7.635100 1.768801 0.000000 2.439125 3.250196 2.677355 1.029780 2.093642 3.642558 4.114808 2.623566 4.427159 4.382117 4.956189 2.649218 5.648795 5.612397 6.150145 4.493228 4.654650 0.000000 2.868122 2.795404 4.252697 3.363384 2.833404 2.167891 4.070857 3.886149 1.095967 3.420389 4.846382 5.294407 2.165147 3.896922 3.414321 3.312593 4.899547 4.382443 0.000000 2.851660 4.061813 2.495200 3.797336 4.682092 2.167981 6.869653 5.834182 3.419676 1.096735 7.306836 6.508769 3.896572 2.165018 3.415451 6.711296 7.804142 4.300504 4.325588 0.000000 6.745283 6.978318 7.905478 5.544796 4.282199 6.557079 2.175816 3.466017 5.871034 7.480507 1.095980 4.184387 6.240212 7.774108 7.204024 2.498506 2.524273 5.991236 5.342308 8.179592 0.000000 5.553323 6.089652 6.598220 4.364005 3.290582 5.203188 2.178495 2.773539 4.699501 5.953021 1.097719 3.602794 5.048940 6.233114 5.818403 2.537468 3.099175 4.868491 4.445336 6.604462 1.769495 0.000000 6.373430 6.838367 7.298742 4.870210 3.855461 6.434664 2.186707 2.787177 6.116586 7.244302 1.095919 2.930714 6.674495 7.721339 7.458132 3.097703 2.552316 5.053528 5.740468 7.737618 1.769022 1.766542 0.000000 4.589240 4.888460 5.080262 3.006651 2.873454 5.693587 3.309682 2.159937 6.047723 6.621377 4.193406 1.099194 7.226800 7.712316 7.977235 4.107884 3.294655 2.474773 5.644793 6.695278 5.121390 4.635090 3.967718 0.000000 5.693007 6.058616 6.369570 4.008944 3.391843 6.406041 2.633124 2.168195 6.486263 7.308333 3.005495 1.098239 7.453342 8.178260 8.241300 3.703127 2.518168 3.744109 6.049922 7.539795 3.841013 3.655188 2.475981 1.763232 0.000000 4.708859 5.440524 5.123767 2.970207 2.871336 5.396033 3.311935 2.157960 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AuxInfo=1/0/N:11,12,7,15,13,14,9,10,8,6,5,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:29SO1O1NN2C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s5s7;s6;s6;s7;s8;s9;s10;s13s14;s7;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626054 0.000000 1.628278 2.846328 0.000000 1.940165 2.963167 2.775580 0.000000 2.751554 3.175983 3.987795 1.385585 0.000000 1.880144 2.845617 2.877212 2.938747 3.422440 0.000000 5.112212 5.123289 6.376967 3.711139 2.418799 5.583017 0.000000 3.987944 4.311913 5.056237 2.340631 1.319603 4.710145 1.514955 0.000000 2.821582 3.104850 4.117078 3.738768 3.714717 1.403352 5.458546 4.947979 0.000000 2.822905 4.088202 3.145048 3.632786 4.365545 1.403639 6.534848 5.556724 2.483132 0.000000 6.174936 6.417422 7.384192 4.631314 3.467018 6.320064 1.552154 2.555609 6.160158 7.066251 0.000000 4.699221 5.244324 5.353608 2.841090 2.498530 5.639538 2.624247 1.518640 6.147755 6.264075 3.249035 0.000000 4.135242 4.497191 5.253889 4.920583 4.852029 2.406390 6.351035 5.991420 1.414399 2.847031 6.791347 7.197779 0.000000 4.135885 5.217768 4.539479 4.841912 5.362776 2.406527 7.289510 6.499515 2.847437 1.413916 7.616745 7.297472 2.459354 0.000000 4.649163 5.379476 5.421114 5.373327 5.561739 2.769197 7.202945 6.683607 2.452348 2.452203 7.485816 7.708853 1.414960 1.415599 0.000000 4.890195 4.678800 6.328550 3.857547 2.472127 5.189306 1.103585 2.135949 4.821200 6.270891 2.189090 3.522198 5.678323 6.941421 6.677772 0.000000 5.757650 5.581532 6.957107 4.388881 3.179796 6.460434 1.109153 2.149137 6.350024 7.469825 2.182393 2.853637 7.318368 8.300747 8.228241 1.786091 0.000000 2.418162 3.349522 2.742030 1.046538 2.099340 3.778491 4.124617 2.643055 4.686398 4.355911 5.101778 2.626232 5.904578 5.648828 6.305415 4.446576 4.598940 0.000000 2.923552 2.642995 4.419891 3.804149 3.501572 2.173252 5.013994 4.677273 1.094138 3.461702 5.885517 5.999801 2.202002 3.941017 3.457793 4.243971 5.798384 4.710945 0.000000 2.928110 4.401718 2.682258 3.623628 4.636088 2.175252 6.911659 5.753765 3.462993 1.094626 7.460418 6.210460 3.941135 2.200374 3.457281 6.796042 7.794167 4.122284 4.345391 0.000000 7.045836 7.119644 8.341239 5.621595 4.372082 7.121757 2.196375 3.505649 6.786309 7.930404 1.104836 4.238785 7.329337 8.391683 8.109923 2.536696 2.506778 6.113846 6.415580 8.406718 0.000000 5.933020 6.346042 7.146737 4.472041 3.411458 5.776168 2.198453 2.835858 5.590015 6.396769 1.104262 3.640656 6.054361 6.801164 6.637813 2.532163 3.103662 5.101295 5.470073 6.847344 1.789814 0.000000 6.649684 7.033530 7.684999 4.913821 3.940933 6.924099 2.214331 2.831715 6.944548 7.551659 1.105715 2.968150 7.606652 8.161077 8.180929 3.118554 2.561337 5.208069 6.747867 7.809440 1.785481 1.788445 0.000000 4.528212 4.997944 4.968390 2.862579 2.848810 5.790306 3.383968 2.184551 6.423903 6.440046 4.260628 1.110421 7.597775 7.612055 8.120945 4.161714 3.412647 2.279073 6.238104 6.270740 5.196049 4.691639 4.016780 0.000000 5.757427 6.179726 6.443021 3.920561 3.392306 6.655642 2.685962 2.174673 7.058349 7.297200 3.039918 1.101043 8.059958 8.269086 8.608999 3.742592 2.613512 3.707575 6.844928 7.273659 3.887430 3.676679 2.490730 1.784278 0.000000 4.776745 5.632859 5.244862 2.846445 2.849715 5.526942 3.344856 2.177843 6.181679 5.910383 3.615599 1.107582 7.121563 6.890873 7.433646 4.201051 3.783805 2.657946 6.228762 5.753420 4.683942 3.736103 3.215666 1.781674 1.791829 0.000000 4.996313 5.092998 6.225839 5.727945 5.443876 3.404517 6.619145 6.496825 2.174878 3.941888 7.002854 7.812115 1.094872 3.450504 2.181741 5.822727 7.556457 6.733775 2.539424 5.035986 7.387846 6.275659 7.910029 8.268563 8.594487 7.820679 0.000000 4.997290 6.190824 5.135329 5.609424 6.236372 3.404723 8.155380 7.312599 3.942274 2.174596 8.374875 7.976431 3.450439 1.094865 2.182393 7.883622 9.181521 6.334778 5.035830 2.536926 9.175795 7.511544 8.837215 8.293658 8.941715 7.448396 4.353590 0.000000 5.744579 6.435502 6.478436 6.412233 6.540454 3.864644 8.020213 7.603318 3.442130 3.441718 8.164296 8.637112 2.176619 2.176790 1.095448 7.471703 9.067798 7.353702 4.364916 4.363650 8.716573 7.248628 8.870794 9.111520 9.495242 8.323537 2.508527 2.508670 0.000000 0.7025423 0.3173757 0.2600057 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= 182 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6730 LenP2D= 21508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1045.68939236037 -1045.53892557399 0.150466786378 -1046.05965262125 -0.520727047259 -1046.08822919072 -0.028576569471 -1046.25693578474 -0.168706594020 -1046.27728244784 -0.020346663102 -1046.28006937562 -0.002786927781 -1046.28040455136 -0.000335175738 -1046.28044010794 -0.000035556582 -1046.28044289465 -0.000002786708 -1046.28044514571 -0.000002251064 -1046.28044559093 -0.000000445219 -1046.28044541358 0.000000177351 -1046.28044570711 -0.000000293531 -1046.28044571772 -0.000000010605 -1046.28044571834 -0.000000000627 -1046.28044571845 -0.000000000106 -1046.28044571845 0.000000000001 -1046.28044571847 -0.000000000019 -1046.28044572 19 1.043821319870e+03 -4.741302453452e+03 1.508985031860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19479440e-01 -1.91647318e+00 7.34588220e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 1 1 1 1 -0.034405367 -0.090442836 0.054138923 -0.028777940 0.051952748 -0.183370767 0.064812901 0.117820565 0.120414842 -0.039242454 -0.017748764 0.012418045 0.004078458 -0.008725172 -0.006601218 0.030230623 -0.053104568 0.002161446 0.002715005 0.004017157 -0.012647132 -0.003616793 -0.006295500 -0.012495517 -0.012486032 0.000177181 -0.014494829 0.001256193 0.014170237 0.013723759 -0.001635169 -0.007854183 0.002498467 -0.002114910 0.003327093 0.008379011 -0.001768385 -0.003545499 -0.005125667 0.005129461 -0.001323336 0.003450291 0.006992050 -0.009337619 0.001150872 -0.000025415 0.002749134 0.005783964 -0.001514995 -0.000939935 0.001849719 0.009282214 0.006281105 0.002446276 0.000788375 0.001389950 0.001178835 -0.001488834 0.000532848 -0.001242597 -0.002879062 -0.004517294 -0.003339149 0.004697792 -0.000447499 0.001101979 -0.004687028 0.000848149 0.004783954 0.000059259 0.006860038 -0.000179067 -0.001068542 -0.002216125 -0.002086566 0.001947506 0.001419464 0.005981380 -0.001029640 -0.002563225 -0.002850033 0.002766455 0.000316898 0.002843477 0.001984273 -0.002801011 0.000127305 0.183370767 0.032141285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.35360341633 -1046.35362001894 -0.000016602610 -1046.35361617541 0.000003843533 -1046.35362029800 -0.000004122592 -1046.35362051721 -0.000000219214 -1046.35362052354 -0.000000006329 -1046.35362052712 -0.000000003574 -1046.35362052736 -0.000000000246 -1046.35362052742 -0.000000000055 -1046.35362052742 0.000000000000 -1046.35362053 10 1.042136229576e+03 -4.639706801502e+03 1.459672186430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.292880 -18.767584 -18.765924 -14.061689 -14.039244 -9.962412 -9.956465 -9.937080 -9.936162 -9.932430 -9.932105 -9.931778 -9.913839 -9.908401 -9.895218 -7.884570 -5.904518 -5.902616 -5.901620 -0.975455 -0.926385 -0.880416 -0.807507 -0.770488 -0.718392 -0.703329 -0.691703 -0.666543 -0.631418 -0.583057 -0.573930 -0.548989 -0.528760 -0.493722 -0.460857 -0.451971 -0.434432 -0.432130 -0.414330 -0.411735 -0.402134 -0.398643 -0.392248 -0.386218 -0.360780 -0.352638 -0.344542 -0.342735 -0.332847 -0.330037 -0.317876 -0.307008 -0.266219 -0.256598 -0.252680 -0.248226 -0.242399 -0.240225 -0.230598 -0.206293 -0.100679 -0.078496 -0.061757 -0.042422 -0.024140 0.004279 0.018769 0.051253 0.078271 0.088091 0.100004 0.101916 0.110285 0.116106 0.126106 0.126721 0.136098 0.143000 0.147312 0.147647 0.158673 0.162495 0.164667 0.184982 0.197733 0.198908 0.203727 0.220029 0.234955 0.242633 0.254870 0.256248 0.260591 0.281675 0.284327 0.295278 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0.09664 -0.33054 1.56654 0.52323 -1.38478 -0.73274 1.15586 1.09682 0.52274 0.27042 -0.27181 0.12976 -0.14464 -0.36553 -0.49894 0.00996 0.04674 -0.02275 0.00364 -0.00472 0.74160 0.02424 0.14754 0.80959 2.23151 -0.88611 -1.74787 -0.95935 0.32040 -1.99241 0.90334 0.21553 0.68631 -0.23061 0.15957 0.74171 -0.05079 0.19132 -0.04542 0.35734 0.04119 0.19410 0.13091 -0.25620 -0.58464 0.30139 0.61291 -0.18849 -0.06548 -0.97031 -0.23400 -0.30211 0.07654 -0.07220 0.56182 0.24703 1.57815 0.78650 -1.86206 1.09374 0.29831 1.06205 2.93473 0.37922 -0.26065 0.31752 0.39242 0.37739 -2.32739 0.00335 0.06579 0.03497 0.00696 -0.14640 -0.08030 0.00757 -0.14141 -0.00392 -0.00214 0.01278 -0.00714 0.00617 -0.00058 -0.04407 0.01190 -0.00495 0.00130 0.00607 -0.02708 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74108 1.22730 0.97861 1.00419 1.15255 0.58464 1.79742 1.79701 1.79573 0.20999 0.20896 0.20823 0.69470 0.70119 0.69516 0.52079 0.44002 0.28199 1.13288 0.85887 0.98252 1.01648 1.19743 1.22518 0.83131 0.48533 0.49395 0.29024 1.13287 0.85889 0.98053 1.01612 1.18056 1.02232 1.05607 0.48388 0.39042 0.42036 1.15978 0.83050 0.86274 0.90052 0.94360 0.96904 0.98840 0.25919 0.21718 0.36843 1.15986 0.83020 0.89691 0.74897 0.97590 0.91479 0.99178 0.08811 0.15849 0.22633 1.17446 0.81391 0.75432 0.56529 0.82337 0.81321 0.93268 0.10438 0.03456 -0.00448 1.17427 0.81423 0.72618 0.65012 0.92424 0.85649 0.89152 0.18544 0.08288 0.15670 1.17448 0.81418 0.77165 0.33682 0.83772 0.83796 0.84753 -0.02457 0.11139 0.11286 1.17440 0.81407 0.75820 0.54088 0.84436 0.85476 0.91003 0.16703 0.01578 0.15950 1.17440 0.81407 0.75712 0.54273 0.82207 0.89196 0.89720 0.08975 0.13077 0.13073 1.17427 0.81440 0.72673 0.68045 0.92316 0.87040 0.90499 0.23022 0.15212 0.19246 1.17418 0.81436 0.72374 0.71231 0.92340 0.91267 0.90071 0.23850 0.20597 0.17818 1.17442 0.81416 0.75813 0.52135 0.82552 0.87426 0.90167 0.09629 0.13144 0.10838 1.17442 0.81416 0.75823 0.52003 0.83891 0.85815 0.90412 0.16899 0.03212 0.13301 1.17444 0.81417 0.75988 0.52654 0.83700 0.88108 0.87729 0.17544 0.15377 0.01698 0.51054 0.24823 0.51062 0.27893 0.48619 0.21241 0.50618 0.20508 0.50691 0.20861 0.51054 0.26458 0.51010 0.25711 0.51182 0.27667 0.50472 0.26290 0.50949 0.24478 0.50287 0.24211 0.51399 0.24484 0.51403 0.24487 0.51456 0.24861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H H H 0.960444 -0.514193 -0.542026 -0.499377 0.008665 -0.011692 -0.462075 0.179971 -0.239012 -0.250801 -0.669195 -0.784022 -0.205628 -0.202159 -0.216603 0.241229 0.210456 0.301399 0.288745 0.284481 0.224873 0.232783 0.211511 0.232383 0.245724 0.255029 0.241168 0.241102 0.236822 0.00000 -7.29521717e-01 -1.91262550e+00 8.01133388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8543 -4.8614 2.0363 5.5873 -75.1665 -104.5192 -97.6439 -11.6457 -0.9442 6.1283 17.2767 -12.0760 -5.2007 -11.6457 -0.9442 6.1283 -26.4196 -58.5013 -2.8387 -8.4559 -33.9511 19.4542 6.8748 -21.0106 -8.5535 -6.0680 -3676.4135 -1567.4222 -583.8743 -146.9932 103.8569 -157.4996 -25.3691 62.1688 -4.4363 -825.5565 -703.2562 -361.1582 -3.7070 -5.7599 -35.2792 0 -1046.3536205 7.614E-9 4.036E-5 12.8448123,-8.9782094,-3.866603,-8.6583265,-0.7019776,4.5562216 C01 [X(C10H14N2O2S1)] -0.7295217 -1.9126255 0.8011334 @ 0.000081161 -0.000083242 0.000173695 -0.000018364 0.000030745 -0.000151610 0.000017876 0.000032769 0.000011409 0.000050390 -0.000003094 0.000003465 -0.000131497 -0.000047234 0.000048831 -0.000082752 0.000082382 -0.000006382 -0.000030361 -0.000027486 0.000021878 0.000080552 -0.000013436 -0.000122332 0.000000142 -0.000028129 -0.000008459 0.000020851 -0.000000677 0.000011574 0.000004948 0.000030327 -0.000030702 0.000003760 -0.000038525 0.000027235 -0.000006236 0.000003385 -0.000013441 0.000000648 0.000011082 0.000011531 0.000005907 -0.000001061 0.000001587 0.000006477 0.000010278 0.000006012 0.000001342 0.000001368 -0.000012072 -0.000012550 0.000042565 -0.000007584 0.000004300 0.000001112 0.000001255 -0.000008544 0.000005571 0.000000981 -0.000006926 -0.000016137 0.000004324 0.000007081 -0.000007765 0.000002983 -0.000003334 -0.000008570 0.000011913 -0.000008813 0.000012227 -0.000012497 0.000001994 -0.000005454 0.000001683 0.000010954 0.000015772 0.000012497 0.000003219 -0.000001461 0.000001555 0.000002456 0.000004721 0.000004450 0.000005319 -0.000002033 0.000006220 212.18419999999992 AuxInfo=1/0/N:11,12,7,15,13,14,9,10,8,6,5,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:29SO1O1NN2C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s5s7;s6;s6;s7;s8;s9;s10;s13s14;s7;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000277892 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:11,12,7,15,13,14,9,10,8,6,5,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:29SO1O1NN2C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s5s7;s6;s6;s7;s8;s9;s10;s13s14;s7;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25273.inp" -scrdir="/scratch/" chk=000277892-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277892 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000065 0.103279 0.032046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.031278e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.5447644496 186 428 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:11,12,7,15,13,14,9,10,8,6,5,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:29SO1O1NN2C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s5s7;s6;s6;s7;s8;s9;s10;s13s14;s7;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626054 0.000000 1.628278 2.846328 0.000000 1.940164 2.963167 2.775580 0.000000 2.751554 3.175984 3.987794 1.385585 0.000000 1.880144 2.845617 2.877213 2.938747 3.422440 0.000000 5.112213 5.123290 6.376967 3.711139 2.418799 5.583017 0.000000 3.987944 4.311913 5.056237 2.340632 1.319603 4.710145 1.514954 0.000000 2.821582 3.104850 4.117078 3.738768 3.714717 1.403352 5.458547 4.947979 0.000000 2.822905 4.088202 3.145048 3.632785 4.365545 1.403639 6.534848 5.556724 2.483132 0.000000 6.174937 6.417423 7.384192 4.631314 3.467018 6.320065 1.552154 2.555609 6.160159 7.066251 0.000000 4.699221 5.244324 5.353608 2.841091 2.498530 5.639538 2.624246 1.518640 6.147755 6.264075 3.249035 0.000000 4.135242 4.497191 5.253889 4.920583 4.852029 2.406389 6.351035 5.991420 1.414399 2.847031 6.791348 7.197779 0.000000 4.135885 5.217768 4.539479 4.841912 5.362776 2.406527 7.289510 6.499515 2.847437 1.413916 7.616745 7.297471 2.459354 0.000000 4.649164 5.379477 5.421115 5.373327 5.561740 2.769197 7.202945 6.683607 2.452348 2.452204 7.485817 7.708853 1.414960 1.415599 0.000000 4.890195 4.678801 6.328549 3.857547 2.472127 5.189306 1.103586 2.135949 4.821200 6.270891 2.189090 3.522198 5.678322 6.941420 6.677772 0.000000 5.757651 5.581533 6.957107 4.388881 3.179796 6.460434 1.109153 2.149137 6.350024 7.469825 2.182392 2.853637 7.318369 8.300747 8.228241 1.786092 0.000000 2.418162 3.349522 2.742030 1.046538 2.099340 3.778491 4.124617 2.643055 4.686398 4.355910 5.101778 2.626233 5.904578 5.648828 6.305415 4.446576 4.598940 0.000000 2.923552 2.642995 4.419891 3.804149 3.501572 2.173251 5.013994 4.677273 1.094138 3.461701 5.885517 5.999801 2.202002 3.941016 3.457793 4.243971 5.798384 4.710945 0.000000 2.928110 4.401718 2.682258 3.623628 4.636088 2.175253 6.911659 5.753765 3.462993 1.094626 7.460419 6.210460 3.941136 2.200374 3.457282 6.796042 7.794167 4.122284 4.345391 0.000000 7.045837 7.119644 8.341239 5.621596 4.372083 7.121757 2.196375 3.505649 6.786310 7.930403 1.104837 4.238785 7.329338 8.391683 8.109924 2.536697 2.506778 6.113847 6.415580 8.406719 0.000000 5.933021 6.346043 7.146736 4.472041 3.411458 5.776168 2.198453 2.835858 5.590015 6.396768 1.104263 3.640655 6.054361 6.801164 6.637813 2.532162 3.103662 5.101295 5.470073 6.847345 1.789814 0.000000 6.649684 7.033531 7.684998 4.913822 3.940933 6.924099 2.214331 2.831714 6.944548 7.551659 1.105715 2.968150 7.606653 8.161077 8.180930 3.118555 2.561336 5.208069 6.747867 7.809440 1.785482 1.788446 0.000000 4.528212 4.997944 4.968390 2.862580 2.848811 5.790306 3.383968 2.184552 6.423904 6.440046 4.260629 1.110421 7.597775 7.612055 8.120946 4.161715 3.412647 2.279074 6.238104 6.270740 5.196050 4.691640 4.016780 0.000000 5.757427 6.179726 6.443020 3.920561 3.392306 6.655642 2.685962 2.174673 7.058349 7.297199 3.039918 1.101042 8.059957 8.269086 8.608999 3.742592 2.613512 3.707574 6.844928 7.273659 3.887431 3.676679 2.490730 1.784278 0.000000 4.776745 5.632859 5.244862 2.846445 2.849715 5.526942 3.344856 2.177842 6.181679 5.910382 3.615599 1.107582 7.121563 6.890873 7.433646 4.201050 3.783804 2.657946 6.228762 5.753420 4.683942 3.736103 3.215666 1.781675 1.791828 0.000000 4.996313 5.092999 6.225839 5.727945 5.443876 3.404518 6.619145 6.496825 2.174878 3.941889 7.002854 7.812115 1.094872 3.450504 2.181741 5.822726 7.556457 6.733775 2.539424 5.035987 7.387847 6.275659 7.910030 8.268564 8.594487 7.820679 0.000000 4.997290 6.190824 5.135329 5.609424 6.236372 3.404723 8.155381 7.312599 3.942274 2.174596 8.374876 7.976431 3.450439 1.094865 2.182393 7.883622 9.181521 6.334778 5.035830 2.536927 9.175796 7.511544 8.837216 8.293659 8.941715 7.448396 4.353590 0.000000 5.744578 6.435502 6.478436 6.412233 6.540454 3.864644 8.020213 7.603319 3.442130 3.441718 8.164296 8.637112 2.176619 2.176789 1.095447 7.471703 9.067799 7.353702 4.364916 4.363650 8.716573 7.248628 8.870794 9.111520 9.495241 8.323537 2.508527 2.508670 0.000000 C10H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:11,12,7,15,13,14,9,10,8,6,5,4,2,3,1/E:(5,6)(7,8)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:29SO1O1NN2C3CC3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s5s7;s6;s6;s7;s8;s9;s10;s13s14;s7;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7025423 0.3173757 0.2600057 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= 7503 NPrTT= 37484 LenC2= 6730 LenP2D= 21508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1045.72855032850 -1045.17624599079 0.552304337712 -1045.75657055227 -0.580324561479 -1045.93576000409 -0.179189451830 -1046.21324773427 -0.277487730176 -1046.27865903862 -0.065411304350 -1046.34480658582 -0.066147547198 -1046.35095762997 -0.006151044149 -1046.35326219345 -0.002304563485 -1046.35357902436 -0.000316830902 -1046.35361131533 -0.000032290977 -1046.35361616936 -0.000004854028 -1046.35367030784 -0.000054138481 -1046.35366955423 0.000000753611 -1046.35367050675 -0.000000952521 -1046.35367059924 -0.000000092485 -1046.35367067853 -0.000000079297 -1046.35367068914 -0.000000010608 -1046.35367068944 -0.000000000302 -1046.35367068958 -0.000000000131 -1046.35367068958 -0.000000000008 -1046.35367069 21 1.042135903178e+03 -4.639706103750e+03 1.459671765433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510289. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 4.02D+02 1.15D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 2.47D+02 3.48D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 6.24D-01 1.23D-01. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 2.95D-04 1.82D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 4.71D-08 2.77D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 4.51D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 8.32D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.065 5.785 156.496 -9.778 11.222 131.468 331.612 -11.560 308.767 -33.880 39.336 319.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.100S 2018-03-26T00:23:00.000+02:00 -88.29289 -18.76760 -18.76593 -14.06170 -14.03924 -9.96242 -9.95647 -9.93709 -9.93617 -9.93244 -9.93211 -9.93179 -9.91384 -9.90840 -9.89521 -7.88458 -5.90453 -5.90263 -5.90163 -0.97546 -0.92639 -0.88042 -0.80752 -0.77049 -0.71839 -0.70333 -0.69170 -0.66654 -0.63142 -0.58306 -0.57393 -0.54899 -0.52876 -0.49374 -0.46086 -0.45197 -0.43444 -0.43213 -0.41433 -0.41174 -0.40213 -0.39864 -0.39225 -0.38622 -0.36078 -0.35264 -0.34454 -0.34274 -0.33285 -0.33004 -0.31787 -0.30700 -0.26622 -0.25660 -0.25268 -0.24823 -0.24240 -0.24023 -0.23060 -0.20630 -0.10068 -0.07850 -0.06176 -0.04243 -0.02415 0.00427 0.01876 0.05124 0.07827 0.08809 0.10000 0.10191 0.11028 0.11610 0.12610 0.12672 0.13609 0.14300 0.14732 0.14764 0.15867 0.16250 0.16468 0.18499 0.19773 0.19890 0.20371 0.22002 0.23496 0.24262 0.25486 0.25624 0.26053 0.28168 0.28433 0.29526 0.30833 0.31549 0.32162 0.33378 0.33670 0.34686 0.35152 0.36003 0.36951 0.37126 0.38364 0.38570 0.39508 0.39661 0.41360 0.42776 0.43042 0.44465 0.45209 0.45991 0.46107 0.48363 0.49702 0.51088 0.52252 0.56995 0.57419 0.57668 0.59569 0.61285 0.63073 0.63199 0.64167 0.67200 0.68411 0.70226 0.71356 0.73853 0.75252 0.77031 0.80140 0.82401 0.83824 0.88026 0.88304 0.89089 0.91410 0.93822 0.95966 0.96742 0.97407 1.00013 1.02202 1.02589 1.05424 1.06911 1.07939 1.09456 1.10724 1.11117 1.13571 1.14985 1.19628 1.23463 1.26437 1.30739 1.33275 1.40885 1.43397 1.46223 1.55371 5.07505 5.08067 5.13897 7.39394 22.25799 22.41608 22.50792 22.53144 22.58087 22.61136 22.61328 22.64290 22.64931 22.74792 31.39664 31.49757 41.43024 41.44455 191.63390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H H H 0.960397 -0.514151 -0.542010 -0.499411 0.008696 -0.011804 -0.461964 0.179898 -0.239073 -0.250727 -0.669127 -0.783996 -0.205614 -0.202149 -0.216627 0.241203 0.210428 0.301396 0.288801 0.284496 0.224853 0.232757 0.211494 0.232375 0.245740 0.255027 0.241169 0.241089 0.236833 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 0.960397 -0.514151 -0.542010 -0.198015 0.008696 -0.011804 -0.010333 0.179898 0.049729 0.033769 -0.000023 -0.050855 0.035555 0.038939 0.020206 0.00000 -8.50933176e-01 1.79651263e+00 -9.38242636e-01 1.99065027e+02 5.78499199e+00 1.56496060e+02 -9.77753061e+00 1.12215685e+01 1.31468051e+02 -8.6139 -0.0019 -0.0005 0.0016 2.3520 7.5993 18.8440 29.8568 36.0165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8133 29.7876 35.9860 68.1685 77.6586 112.3744 130.0049 144.8548 161.0153 184.9078 196.8127 229.5248 244.7568 248.4125 327.3274 358.6665 365.0236 389.1774 403.9076 426.6856 458.4677 499.5211 543.6826 566.9649 602.2221 656.3652 689.6678 718.0624 762.0253 785.1541 808.2240 831.8022 850.5281 933.2447 938.6614 951.3766 977.3111 983.9360 986.0749 996.3861 1005.2253 1008.8461 1009.3189 1050.4985 1069.3543 1078.1659 1117.4250 1173.2389 1178.3500 1240.6335 1277.4855 1290.7892 1304.6106 1324.0717 1384.5507 1384.9017 1390.3167 1437.9377 1453.0573 1456.0064 1464.2343 1465.7445 1478.2633 1486.1019 1578.3881 1588.2282 1605.1241 2955.6417 2978.5133 2983.0012 3031.8193 3061.9494 3083.0193 3090.9490 3106.5098 3137.1216 3149.6795 3159.3386 3169.1906 3176.8934 3221.8879 4.5139 3.7862 2.7554 3.0139 6.8116 2.8971 1.2861 7.1061 5.1739 2.8618 2.0645 2.2275 3.1034 7.2558 4.8355 5.6925 2.5100 5.0269 2.8179 5.2647 5.3065 4.0290 3.4607 2.4496 6.4781 6.3981 2.3162 3.1015 1.4485 1.2112 7.2211 2.3731 1.2444 1.6345 1.8124 9.1050 4.8680 1.4559 1.9080 1.5076 1.3396 2.2013 3.5399 2.1821 1.9180 1.5536 1.9764 1.0561 1.1234 1.3856 1.5626 1.3575 1.2953 1.8105 7.5923 1.2472 1.1887 2.2681 2.0316 1.0880 1.0733 1.0532 1.0450 1.0686 5.8441 7.9912 6.9864 1.0425 1.0636 1.0365 1.0932 1.0967 1.0986 1.1013 1.0967 1.0859 1.0889 1.0932 1.0969 1.1009 1.0738 0.0009 0.0020 0.0021 0.0083 0.0242 0.0216 0.0128 0.0879 0.0790 0.0577 0.0471 0.0691 0.1095 0.2638 0.3053 0.4315 0.1970 0.4486 0.2709 0.5647 0.6572 0.5923 0.6027 0.4639 1.3842 1.6240 0.6491 0.9422 0.4956 0.4399 2.7792 0.9674 0.5304 0.8388 0.9409 4.8555 2.7395 0.8304 1.0931 0.8818 0.7976 1.3200 2.1247 1.4188 1.2922 1.0640 1.4540 0.8565 0.9191 1.2566 1.5025 1.3326 1.2989 1.8701 8.5751 1.4094 1.3538 2.7630 2.5272 1.3590 1.3558 1.3332 1.3455 1.3905 8.5782 11.8764 10.6053 5.3658 5.5593 5.4339 5.9202 6.0578 6.1523 6.1993 6.2359 6.2968 6.3647 6.4290 6.4911 6.5467 6.5672 1.4754 0.1401 1.9205 0.6390 0.4824 1.6189 1.7773 1.7126 0.8723 5.8071 2.9315 8.1735 2.8969 4.5437 18.7258 16.4484 6.3567 18.5955 0.0786 91.5832 12.4096 68.9977 3.5113 32.5353 0.0523 1.8761 32.1425 62.1529 64.7991 4.6895 104.9470 81.9765 0.2797 5.8734 9.0821 63.6302 3.8820 2.0387 11.0848 2.0767 0.1908 0.3619 0.9582 23.7843 7.8477 3.6756 6.8786 0.0365 7.0336 4.2083 2.0784 8.2699 3.3812 4.5274 8.7707 24.1040 19.6227 16.4805 13.8954 18.5601 12.5426 10.0708 20.5688 14.2988 3.4918 34.1383 0.2090 13.5537 29.8518 37.1987 18.8710 0.9754 46.3274 37.1537 22.6479 1.4097 12.5774 3.7377 3.8569 24.1109 10.1174 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 1 1 1 1 0.02 -0.07 0.00 0.05 -0.10 0.00 0.06 -0.04 -0.01 0.00 -0.11 0.03 0.07 -0.02 -0.01 -0.06 -0.02 0.01 0.15 0.14 -0.05 0.07 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