Gaussian 09 GINC-KIMIK2025 CBGUSER 000281769 EM64L-G09RevD.01 25-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 168.17139999999995 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20SO1C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s3;s6;s7;s7;s8;s9;s10s11;s4;s4;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13916.inp" -scrdir="/scratch/" chk=000281769.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 000281769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 5 6 5 13 14 7 15 8 9 10 16 11 17 12 18 12 19 20 1.7782 1.8392 1.1941 1.5004 1.3248 1.5277 1.0981 1.0981 1.4778 1.0975 1.4026 1.4026 1.3975 1.0884 1.3975 1.0884 1.3987 1.0891 1.3987 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 1 1 1 5 5 13 2 2 3 3 3 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 6 5 13 14 13 14 14 3 4 4 7 15 15 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 78.3544 93.4488 131.4635 135.0878 90.1789 114.5172 114.5186 114.6361 114.6301 107.8162 132.2002 129.7819 98.0179 124.0176 121.4871 114.4953 119.8577 119.8529 120.2765 119.6531 120.1453 120.1996 119.653 120.146 120.199 120.2134 119.7992 119.9869 120.2134 119.7991 119.987 119.9903 120.0045 120.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 3 1 1 6 6 1 1 5 5 1 1 13 13 14 14 3 3 15 15 6 6 9 9 6 6 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 6 5 13 14 2 4 2 4 7 15 7 15 2 3 2 3 2 3 8 9 8 9 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 -0.0233 179.9469 0.0228 -117.3378 117.3771 -179.9636 0.0278 0.068 -179.9407 -179.9759 0.0299 -0.018 179.9878 179.9649 -0.0268 -62.7798 117.2285 62.7095 -117.2822 -90.5891 90.7146 89.4055 -89.2908 -178.5682 1.9417 0.1225 -179.3676 178.5691 -1.9398 -0.1217 179.3694 0.016 -179.7267 179.5058 -0.2368 -0.0176 179.7258 -179.5085 0.2349 -0.1548 -179.876 179.5874 -0.1338 0.1556 179.8768 -179.5873 0.134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3976 LenP2D= 13739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.00920 0.01649 0.01774 0.02064 0.02066 0.02085 0.02093 0.02104 0.02106 0.02114 0.02116 0.02117 0.02264 0.03202 0.04415 0.06668 0.09225 0.09660 0.12417 0.15675 0.16000 0.16000 0.16000 0.16009 0.16029 0.21267 0.22000 0.22011 0.22511 0.23555 0.24698 0.24986 0.25019 0.25393 0.28767 0.31645 0.33906 0.33956 0.34144 0.34911 0.34922 0.34983 0.34996 0.35023 0.36036 0.41667 0.41682 0.45353 0.45809 0.45882 0.48641 0.61610 0.96463 RFO step: Lambda=-1.96789964D-06. 1 2 3 0.00240060 0.00000317 0.00000000 0.00000259 0.00000176 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.52600 3.64060 2.35542 2.83840 2.57074 2.92584 2.07910 2.07911 2.83002 2.07921 2.68155 2.68157 2.66946 2.07038 2.66946 2.07039 2.67128 2.07051 2.67130 2.07052 2.07031 1.32090 1.64692 2.30081 2.33546 1.58004 1.96368 1.96375 1.99183 1.99210 1.94623 2.30005 2.24779 1.73533 2.17063 2.06840 2.04416 2.10178 2.10161 2.07922 2.10090 2.08623 2.09602 2.10088 2.08628 2.09598 2.09866 2.08869 2.09583 2.09867 2.08868 2.09583 2.08804 2.09758 2.09756 0.00188 -3.14038 -0.00182 -2.03520 2.03188 -3.13956 -0.00229 0.00272 3.13998 3.14145 0.00000 -0.00106 3.14067 3.13967 0.00221 -1.13525 2.01048 1.13127 -2.00618 -1.57991 1.59847 1.56154 -1.54327 -3.10980 0.04123 -0.00453 -3.13668 3.10996 -0.04132 0.00469 3.13659 0.00266 -3.13378 3.13476 -0.00168 -0.00299 3.13355 -3.13483 0.00170 -0.00090 -3.13984 3.13553 -0.00342 0.00106 3.14000 -3.13546 0.00349 -0.00015 -0.00010 -0.00004 0.00043 0.00021 0.00030 0.00012 0.00010 0.00025 0.00001 0.00009 0.00010 0.00015 0.00005 0.00015 0.00005 0.00011 0.00004 0.00011 0.00004 0.00006 0.00009 0.00007 -0.00005 -0.00002 0.00008 0.00002 0.00001 0.00008 -0.00007 -0.00009 0.00008 0.00016 -0.00024 0.00007 0.00000 -0.00006 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00008 -0.00005 0.00007 -0.00006 0.00004 -0.00005 0.00009 -0.00008 0.00007 -0.00001 0.00000 0.00003 0.00004 0.00005 -0.00009 0.00013 -0.00001 0.00001 -0.00013 0.00005 0.00007 0.00004 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00116 -0.00234 -0.00048 0.00154 0.00015 0.00127 0.00026 0.00025 0.00039 0.00004 0.00010 0.00010 0.00011 0.00008 0.00011 0.00008 0.00013 0.00006 0.00013 0.00006 0.00007 0.00072 -0.00001 0.00064 -0.00063 0.00049 0.00097 0.00093 -0.00022 -0.00044 -0.00128 0.00038 0.00083 -0.00121 0.00006 0.00034 -0.00040 0.00001 0.00003 -0.00006 0.00005 -0.00004 -0.00002 0.00005 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00201 -0.00172 0.00195 0.00173 0.00190 -0.00194 0.00245 -0.00224 0.00215 -0.00008 -0.00004 0.00033 0.00036 0.00184 -0.00237 0.00312 -0.00109 0.00065 -0.00356 -0.00116 -0.00062 -0.00119 -0.00066 0.00043 0.00039 -0.00009 -0.00013 -0.00045 -0.00038 0.00007 0.00014 0.00005 0.00005 0.00009 0.00008 -0.00001 -0.00002 -0.00008 -0.00009 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00010 0.00070 0.00008 0.00012 0.00003 -0.00015 0.00008 0.00008 0.00026 -0.00001 0.00003 0.00003 0.00015 0.00003 0.00015 0.00004 0.00006 0.00001 0.00006 0.00002 0.00006 -0.00020 0.00025 -0.00067 0.00042 0.00004 -0.00013 -0.00013 0.00032 0.00032 -0.00034 0.00006 0.00003 -0.00009 0.00020 -0.00004 -0.00016 0.00008 -0.00002 -0.00006 0.00005 -0.00008 0.00003 0.00004 -0.00005 0.00001 0.00001 0.00005 -0.00006 0.00002 0.00005 -0.00006 -0.00006 0.00003 0.00002 0.00002 -0.00018 -0.00002 -0.00037 0.00032 -0.00011 -0.00003 0.00009 0.00018 -0.00012 -0.00001 -0.00040 -0.00028 0.00011 0.00002 0.00005 -0.00004 0.00017 0.00008 0.00500 0.00495 0.00489 0.00484 0.00004 0.00011 0.00010 0.00016 0.00003 -0.00015 -0.00002 -0.00021 0.00020 0.00000 0.00014 -0.00006 -0.00036 -0.00012 -0.00017 0.00007 -0.00058 0.00011 -0.00038 0.00031 0.00066 -0.00003 0.00042 -0.00027 -0.00125 -0.00165 -0.00041 0.00166 0.00018 0.00111 0.00035 0.00034 0.00065 0.00003 0.00013 0.00013 0.00025 0.00011 0.00025 0.00011 0.00019 0.00007 0.00019 0.00008 0.00013 0.00052 0.00024 -0.00003 -0.00021 0.00053 0.00084 0.00080 0.00011 -0.00012 -0.00161 0.00044 0.00086 -0.00130 0.00026 0.00030 -0.00056 0.00009 0.00001 -0.00012 0.00010 -0.00011 0.00001 0.00009 -0.00009 0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00005 0.00003 0.00002 -0.00199 -0.00189 0.00192 0.00137 0.00221 -0.00205 0.00243 -0.00215 0.00233 -0.00020 -0.00005 -0.00007 0.00008 0.00194 -0.00235 0.00317 -0.00112 0.00081 -0.00348 0.00385 0.00432 0.00370 0.00418 0.00048 0.00050 0.00000 0.00003 -0.00042 -0.00053 0.00005 -0.00007 0.00026 0.00005 0.00023 0.00003 -0.00037 -0.00014 -0.00025 -0.00002 -0.00057 0.00010 -0.00037 0.00030 0.00063 -0.00004 0.00040 -0.00027 3.52475 3.63895 2.35502 2.84006 2.57093 2.92695 2.07945 2.07945 2.83067 2.07924 2.68168 2.68170 2.66971 2.07048 2.66971 2.07051 2.67147 2.07059 2.67149 2.07060 2.07044 1.32142 1.64716 2.30078 2.33525 1.58057 1.96452 1.96455 1.99194 1.99198 1.94462 2.30050 2.24866 1.73403 2.17089 2.06870 2.04360 2.10187 2.10163 2.07910 2.10100 2.08612 2.09603 2.10097 2.08619 2.09598 2.09865 2.08876 2.09577 2.09866 2.08875 2.09576 2.08799 2.09761 2.09759 -0.00011 3.14091 0.00011 -2.03383 2.03409 3.14157 0.00014 0.00057 -3.14087 3.14125 -0.00005 -0.00113 3.14075 -3.14158 -0.00013 -1.13209 2.00935 1.13208 -2.00966 -1.57607 1.60279 1.56524 -1.53908 -3.10933 0.04174 -0.00452 -3.13665 3.10955 -0.04186 0.00474 3.13652 0.00292 -3.13373 3.13499 -0.00166 -0.00336 3.13341 -3.13508 0.00168 -0.00147 -3.13974 3.13516 -0.00311 0.00168 3.13996 -3.13506 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000429 0.000087 0.008530 0.002400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.992355e-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 1 1 2 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 5 6 5 13 14 7 15 8 9 10 16 11 17 12 18 12 19 20 1.8659 1.9265 1.2464 1.502 1.3604 1.5483 1.1002 1.1002 1.4976 1.1003 1.419 1.419 1.4126 1.0956 1.4126 1.0956 1.4136 1.0957 1.4136 1.0957 1.0956 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 3 1 1 5 1 1 1 5 5 13 2 2 3 3 3 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 6 5 13 14 13 14 14 3 4 4 7 15 15 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 75.6819 94.3614 131.8265 133.812 90.5295 112.5106 112.5144 114.1235 114.1389 111.5109 131.7834 128.7891 99.427 124.368 118.5105 117.1215 120.4229 120.4136 119.1305 120.3725 119.5322 120.0931 120.3715 119.5351 120.0911 120.2442 119.6731 120.082 120.2448 119.6726 120.082 119.6358 120.1824 120.1816 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 3 3 3 1 1 6 6 1 1 5 5 1 1 13 13 14 14 3 3 15 15 6 6 9 9 6 6 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 6 5 13 14 2 4 2 4 7 15 7 15 2 3 2 3 2 3 8 9 8 9 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 0.1075 180.0695 -0.104 -116.6081 116.4179 180.1165 -0.1314 0.1558 -180.0921 179.9918 0.0 -0.0607 179.9474 -180.1103 0.1269 -65.0453 115.1919 64.8171 -114.9457 -90.5224 91.5854 89.4696 -88.4226 -178.1784 2.3626 -0.2594 -179.7184 178.1878 -2.3676 0.2686 179.7131 0.1527 -179.5523 179.6086 -0.0964 -0.1711 179.5391 -179.6125 0.0976 -0.0514 -179.8996 179.6524 -0.1959 0.0606 179.9088 -179.6484 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.17139999999995 AuxInfo=1/0/N:12,10,11,8,9,6,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20SO1C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s3;s6;s7;s7;s8;s9;s10s11;s4;s4;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.588772 0.000000 1.778246 2.466593 0.000000 1.839230 2.468720 2.285725 0.000000 2.394636 1.194136 1.500376 1.527734 0.000000 2.834945 3.241094 1.324776 3.608962 2.611789 0.000000 4.197907 3.320444 2.475731 4.564228 3.218313 1.477754 0.000000 5.018494 3.788056 3.350011 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22735 0.97763 1.00813 1.07844 0.88957 1.79216 1.79372 1.81086 0.21154 0.21137 0.20875 0.62297 0.64324 0.86107 0.34822 0.41758 0.89104 1.13248 0.85916 0.98217 0.83035 1.26378 1.17515 0.95949 0.33735 0.24103 0.32217 1.17446 0.81381 0.76080 0.54136 0.89988 0.87575 0.82589 -0.03956 0.06123 0.30562 1.17427 0.81408 0.72785 0.78639 0.91542 0.80522 0.96868 0.12710 0.10103 0.33725 1.17459 0.81370 0.79805 0.27221 0.90418 0.89934 0.68830 0.07798 0.10180 0.12074 1.17432 0.81401 0.75006 0.51817 0.92300 0.94671 0.76406 -0.04899 0.20326 0.21429 1.17433 0.81396 0.75813 0.39570 0.88033 0.80391 0.93180 -0.06015 0.12723 -0.17743 1.17437 0.81402 0.75379 0.53498 0.90137 0.79207 0.93231 0.10169 0.21170 0.16969 1.17437 0.81402 0.75378 0.53500 0.90129 0.79218 0.93230 0.10134 0.21211 0.16966 1.17439 0.81413 0.75726 0.50342 0.89808 0.78227 0.93945 0.04691 0.20484 0.09368 1.17439 0.81413 0.75726 0.50342 0.89811 0.78223 0.93945 0.04732 0.20443 0.09368 1.17439 0.81415 0.75586 0.52002 0.91540 0.78811 0.91700 0.16175 0.22642 -0.03066 0.50607 0.20560 0.50607 0.20563 0.51066 0.23547 0.51844 0.23639 0.51844 0.23639 0.51909 0.25003 0.51909 0.25002 0.51924 0.24812 0.1720 0.7378 0.0010 0.7576 -66.8795 -81.6440 -71.1910 -2.0435 0.0103 0.0220 6.3586 -8.4059 2.0472 -2.0435 0.0103 0.0220 -68.3299 -5.6190 -0.4626 -24.1691 -49.8245 -0.0188 -34.1550 -12.0789 -0.2186 -0.0776 -2686.2465 -473.2085 -309.2114 -124.1348 -0.8736 -61.2654 -0.1111 -1.0584 -0.0340 -585.4149 -508.9689 -139.3738 -0.0317 -0.3988 -30.2375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.17139999999995 AuxInfo=1/0/N:12,10,11,8,9,6,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20SO1C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s3;s6;s7;s7;s8;s9;s10s11;s4;s4;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.729126 0.000000 1.865879 2.510889 0.000000 1.926523 2.523632 2.327025 0.000000 2.482702 1.246437 1.502014 1.548287 0.000000 2.952560 3.274737 1.360379 3.683916 2.633594 0.000000 4.336105 3.333309 2.528536 4.638398 3.249180 1.497583 0.000000 5.173008 3.802363 3.418769 5.336735 3.930028 2.531514 1.419016 0.000000 5.178937 3.821510 3.426093 5.351036 3.944172 2.531404 1.419025 2.446978 0.000000 6.520085 4.605351 4.711235 6.507867 5.019745 3.828908 2.456858 1.412617 2.824128 0.000000 6.524743 4.621012 4.716497 6.519489 5.030709 3.828832 2.456854 2.824111 1.412618 2.443898 0.000000 7.105311 4.969831 5.246503 7.030490 5.493628 4.339290 2.842107 2.450566 2.450581 1.413581 1.413590 0.000000 2.558309 2.975005 3.083145 1.100213 2.236085 4.396728 5.298371 6.136488 5.778458 7.233372 6.932507 7.588918 0.000000 2.558364 2.974053 3.081403 1.100219 2.236276 4.394232 5.295517 5.759418 6.148691 6.916118 7.242990 7.585728 1.818972 0.000000 3.158402 4.342122 2.118991 4.364641 3.572588 1.100272 2.226140 3.133714 3.126599 4.406003 4.400993 4.922745 5.063786 5.061244 0.000000 4.989939 4.003955 3.445258 5.223963 3.984482 2.738730 2.178661 1.095595 3.439463 2.178951 3.919691 3.443106 6.153174 5.470773 3.228378 0.000000 5.000873 4.036147 3.458172 5.249860 4.009201 2.738603 2.178708 3.439490 1.095604 3.919717 2.178937 3.443114 5.503483 6.177246 3.216187 4.343995 0.000000 7.268346 5.292531 5.522877 7.203602 5.759726 4.704301 3.446494 2.174492 3.919779 1.095669 3.438503 2.179761 7.992476 7.478409 5.236994 2.504371 5.015357 0.000000 7.275771 5.316719 5.530851 7.222246 5.776691 4.704197 3.446493 3.919765 2.174490 3.438504 1.095672 2.179771 7.503263 8.009860 5.229514 5.015334 2.504336 4.346667 0.000000 8.185680 5.850855 6.322937 8.030173 6.484072 5.434829 3.937666 3.443537 3.443544 2.180749 2.180749 1.095562 8.559399 8.556170 5.998706 4.348454 4.348445 2.513575 2.513571 0.000000 2.0230787 0.4235089 0.4016561 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3957 LenP2D= 13632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.16D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -858.135044187649 -858.040473315974 0.094570871674 -858.275916060495 -0.235442744521 -858.328914147346 -0.052998086850 -858.388920592039 -0.060006444693 -858.397437153945 -0.008516561906 -858.398788135918 -0.001350981973 -858.398921485048 -0.000133349130 -858.398929227351 -0.000007742304 -858.399090757708 -0.000161530357 -858.399090771427 -0.000000013719 -858.399091036806 -0.000000265379 -858.399091169079 -0.000000132273 -858.399091209805 -0.000000040726 -858.399091212459 -0.000000002655 -858.399091212571 -0.000000000111 -858.399091212591 -0.000000000020 -858.399091212579 0.000000000012 -858.399091213 18 8.558883702244e+02 -3.421615438338e+03 1.005577413358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.76746189e-02 2.90264784e-01 3.90045807e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.033257207 0.039086573 -0.000043727 -0.045411081 -0.068154372 0.000036464 0.008724078 -0.014404418 0.000031442 0.016373115 -0.021345286 0.000038711 0.027238562 0.050056219 -0.000015109 -0.027638358 0.020324879 -0.000073705 0.007063647 0.000764938 0.000000729 0.000420351 0.000643408 -0.005601288 0.000398769 0.000684464 0.005598604 -0.005038667 -0.002148416 -0.009045939 -0.005057476 -0.002101972 0.009044511 -0.009625822 -0.004226082 -0.000002114 -0.000990554 0.000281295 0.003808635 -0.000975553 0.000267217 -0.003796875 0.004802031 0.001895492 0.000015796 0.002715928 0.001245843 -0.003646366 0.002708663 0.001265349 0.003647862 -0.002183674 -0.001093702 -0.003960319 -0.002193508 -0.001072786 0.003962525 -0.004587656 -0.001968644 0.000000161 0.068154372 0.016016537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.411755488537 -858.411807707341 -0.000052218804 -858.411791128165 0.000016579176 -858.411809853783 -0.000018725619 -858.411810465142 -0.000000611359 -858.411810522939 -0.000000057797 -858.411810534802 -0.000000011863 -858.411810535077 -0.000000000275 -858.411810535122 -0.000000000045 -858.411810535120 0.000000000002 -858.411810535 10 8.550265720466e+02 -3.393590715699e+03 9.921081367472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -88.105366 -18.783770 -10.016418 -9.955920 -9.947138 -9.935936 -9.927881 -9.911250 -9.911219 -9.910340 -9.910268 -9.909606 -7.705755 -5.727981 -5.725413 -5.714982 -0.978447 -0.799676 -0.781950 -0.720999 -0.678247 -0.664003 -0.608561 -0.585568 -0.549434 -0.539899 -0.478969 -0.457075 -0.432578 -0.427940 -0.407284 -0.406403 -0.398466 -0.382801 -0.377050 -0.349538 -0.348363 -0.323800 -0.313580 -0.309165 -0.298095 -0.284334 -0.236432 -0.229476 -0.220058 -0.204863 -0.114059 -0.049877 -0.041409 -0.037327 0.000438 0.010292 0.087521 0.091741 0.100808 0.127866 0.134216 0.140096 0.144038 0.147724 0.152829 0.160780 0.188867 0.194853 0.204248 0.206619 0.226486 0.243613 0.251369 0.253604 0.270416 0.282229 0.287474 0.296999 0.312503 0.342976 0.344575 0.344999 0.354017 0.354143 0.368915 0.377309 0.382017 0.385871 0.409851 0.418119 0.430509 0.432546 0.436082 0.454074 0.456892 0.472200 0.491984 0.513037 0.521597 0.533827 0.563327 0.584108 0.585796 0.610066 0.615248 0.622310 0.659243 0.665065 0.722384 0.730479 0.744465 0.778942 0.827868 0.869186 0.878595 0.911326 0.913947 0.921738 0.958333 0.959259 1.017769 1.028054 1.050525 1.086676 1.105398 1.150982 1.201256 1.245467 1.299602 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2.191914 1.741718 1.554466 2.508977 1.978944 1.933057 1.826782 2.414319 2.537331 2.452986 2.568020 2.406477 2.146712 2.834275 1.921155 2.557981 2.898030 2.838170 2.433004 2.618292 2.717910 2.763279 2.983374 2.979003 2.973187 3.077308 2.967399 2.966599 2.970560 3.055835 3.023219 2.611853 2.660877 2.529401 2.594291 2.640486 2.651339 2.728463 2.983929 5.023449 13.840318 13.893647 13.863139 29.731418 57.411515 57.408791 57.403907 57.408102 57.406521 57.379243 57.394757 57.394935 57.396567 57.381917 105.844995 495.171512 8.550265720466D+02 PT595.800S 2018-04-25T14:45:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O C C C C C C C C C C H H H H H H H H 0.265311 -0.103128 -0.219242 -0.757300 0.149113 -0.258879 0.352194 -0.385985 -0.386041 -0.214417 -0.214421 -0.242457 0.288332 0.288299 0.253871 0.245176 0.245172 0.230881 0.230882 0.232639 0.00000 -9.93594 -9.92788 -9.91125 -9.91122 -9.91034 -9.91027 -9.90961 -7.70576 -5.72798 -5.72541 -5.71498 -0.97845 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22728 0.97857 1.00781 1.08406 0.89776 1.79072 1.79219 1.81108 0.21216 0.21209 0.20912 0.59817 0.61622 0.85844 0.39080 0.44892 0.91978 1.13258 0.85908 0.98559 0.85470 1.24647 1.15187 0.95736 0.35197 0.26596 0.33757 1.17459 0.81385 0.75894 0.56175 0.86806 0.85447 0.80955 -0.01169 0.04200 0.30426 1.17438 0.81408 0.72875 0.79191 0.89891 0.76889 0.96595 0.12740 0.12350 0.32167 1.17469 0.81376 0.79661 0.31723 0.88953 0.88456 0.67221 0.07468 0.08634 0.13750 1.17439 0.81403 0.75339 0.54679 0.90876 0.94356 0.74444 -0.05821 0.19766 0.22144 1.17437 0.81400 0.75642 0.42240 0.86717 0.80224 0.92398 -0.05594 0.12696 -0.17038 1.17441 0.81405 0.75380 0.54970 0.89371 0.78639 0.92549 0.09689 0.21474 0.16203 1.17441 0.81405 0.75375 0.54983 0.89331 0.78682 0.92558 0.09559 0.21565 0.16257 1.17442 0.81416 0.75708 0.51439 0.89010 0.77874 0.93355 0.04826 0.20814 0.09128 1.17442 0.81416 0.75706 0.51446 0.89022 0.77869 0.93349 0.04984 0.20721 0.09064 1.17442 0.81418 0.75597 0.53275 0.90968 0.78259 0.90934 0.15929 0.22761 -0.02844 0.50471 0.20796 0.50468 0.20786 0.50907 0.24385 0.51514 0.24559 0.51515 0.24558 0.51575 0.25647 0.51575 0.25646 0.51578 0.25452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O C C C C C C C C C C H H H H H H H H 0.203740 -0.143166 -0.175782 -0.715440 0.152890 -0.246245 0.338766 -0.371204 -0.371562 -0.210121 -0.210189 -0.237386 0.287336 0.287461 0.247081 0.239276 0.239268 0.227787 0.227787 0.229702 0.00000 3.46639972e-03 3.47694348e-01 -6.09747298e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0088 0.8838 -0.0015 0.8838 -66.6684 -81.9804 -71.4457 -1.7664 -0.0415 0.0649 6.6964 -8.6156 1.9191 -1.7664 -0.0415 0.0649 -74.8369 -6.2326 -0.7049 -24.9599 -52.1258 -0.1515 -36.7291 -13.0244 -0.1800 -0.1709 -2805.1387 -492.1299 -313.0254 -137.3878 -1.3836 -72.0390 -1.3217 -0.9808 -0.9862 -609.3067 -530.3248 -143.9843 -0.2310 0.0035 -36.0103 0 -858.4118105 6.258E-9 1.757E-4 4.9786457,-6.4054794,1.4268337,-1.3132384,-0.0308415,0.048252 C01 [X(C10H8O1S1)] 0.0034664 0.3476943 -0.0006097 @ -0.000139698 -0.000133154 -0.000061803 0.000000754 0.000052948 0.000176232 0.000372353 0.000400289 0.000158401 0.000068498 0.000564033 0.000249727 -0.000317754 -0.000712505 -0.000561071 0.000073061 0.000166056 0.000024018 -0.000066947 -0.000045993 -0.000015647 0.000035239 -0.000016088 -0.000000972 -0.000002653 0.000077147 0.000001843 -0.000039252 -0.000048522 -0.000079753 -0.000038323 -0.000048388 0.000083623 -0.000095771 0.000014237 -0.000004184 0.000142993 -0.000113215 0.000017594 0.000065106 -0.000115636 -0.000030389 -0.000030929 0.000014981 0.000036745 0.000032763 0.000010342 -0.000035002 0.000031168 0.000009092 0.000039855 -0.000021483 -0.000017524 -0.000026615 -0.000021994 -0.000019861 0.000027210 -0.000047131 -0.000038236 0.000000189 168.17139999999995 AuxInfo=1/0/N:12,10,11,8,9,6,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20SO1C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s3;s6;s7;s7;s8;s9;s10s11;s4;s4;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000281769 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.17139999999995 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20SO1C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s3;s6;s7;s7;s8;s9;s10s11;s4;s4;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14359.inp" -scrdir="/scratch/" chk=000281769-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 000281769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000611 0.000173 0.033158 0.009293 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.367257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.0441786763 144 332 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.17139999999995 AuxInfo=1/0/N:12,10,11,8,9,6,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20SO1C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s3;s6;s7;s7;s8;s9;s10s11;s4;s4;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.729126 0.000000 1.865879 2.510889 0.000000 1.926524 2.523632 2.327025 0.000000 2.482702 1.246438 1.502014 1.548287 0.000000 2.952560 3.274737 1.360379 3.683916 2.633595 0.000000 4.336105 3.333308 2.528536 4.638397 3.249180 1.497583 0.000000 5.173008 3.802363 3.418769 5.336735 3.930028 2.531514 1.419017 0.000000 5.178937 3.821510 3.426093 5.351035 3.944172 2.531404 1.419025 2.446978 0.000000 6.520085 4.605351 4.711236 6.507867 5.019746 3.828909 2.456859 1.412618 2.824129 0.000000 6.524742 4.621012 4.716497 6.519489 5.030709 3.828831 2.456853 2.824112 1.412618 2.443899 0.000000 7.105311 4.969831 5.246503 7.030490 5.493628 4.339289 2.842107 2.450566 2.450582 1.413581 1.413591 0.000000 2.558310 2.975005 3.083145 1.100213 2.236085 4.396728 5.298370 6.136488 5.778457 7.233372 6.932507 7.588918 0.000000 2.558364 2.974054 3.081403 1.100219 2.236276 4.394232 5.295516 5.759418 6.148691 6.916118 7.242990 7.585728 1.818972 0.000000 3.158402 4.342122 2.118991 4.364642 3.572589 1.100272 2.226140 3.133715 3.126599 4.406004 4.400992 4.922745 5.063787 5.061244 0.000000 4.989939 4.003955 3.445258 5.223963 3.984483 2.738730 2.178662 1.095596 3.439464 2.178951 3.919691 3.443106 6.153174 5.470772 3.228379 0.000000 5.000872 4.036146 3.458172 5.249860 4.009201 2.738602 2.178708 3.439490 1.095604 3.919718 2.178936 3.443114 5.503482 6.177246 3.216188 4.343996 0.000000 7.268346 5.292531 5.522877 7.203602 5.759727 4.704302 3.446495 2.174492 3.919779 1.095668 3.438503 2.179761 7.992477 7.478409 5.236994 2.504371 5.015357 0.000000 7.275771 5.316719 5.530852 7.222246 5.776691 4.704197 3.446493 3.919765 2.174491 3.438504 1.095672 2.179771 7.503263 8.009860 5.229514 5.015334 2.504336 4.346667 0.000000 8.185679 5.850854 6.322937 8.030173 6.484072 5.434829 3.937666 3.443536 3.443544 2.180749 2.180749 1.095562 8.559398 8.556169 5.998705 4.348454 4.348444 2.513574 2.513570 0.000000 C10H8OS 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 0 168.17139999999995 AuxInfo=1/0/N:12,10,11,8,9,6,4,7,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:20SO1C3CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s2s3s4;s3;s6;s7;s7;s8;s9;s10s11;s4;s4;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.0230783 0.4235089 0.4016561 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= 4278 NPrTT= 21596 LenC2= 3957 LenP2D= 13632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.16D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -858.162514988993 -857.907749814660 0.254765174332 -858.198232946620 -0.290483131959 -858.348692963890 -0.150460017271 -858.392394727106 -0.043701763215 -858.409602588965 -0.017207861860 -858.411460390857 -0.001857801892 -858.411720074167 -0.000259683309 -858.411736319077 -0.000016244911 -858.411737187111 -0.000000868034 -858.411792810165 -0.000055623054 -858.411793009757 -0.000000199592 -858.411792898158 0.000000111600 -858.411793066853 -0.000000168695 -858.411793083612 -0.000000016759 -858.411793084278 -0.000000000666 -858.411793084324 -0.000000000045 -858.411793084351 -0.000000000027 -858.411793084349 0.000000000002 -858.411793084 19 8.550266359324e+02 -3.393590814416e+03 9.921082067231e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 4.08D+02 1.17D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.04D+02 2.35D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 5.85D-01 1.20D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.01D-03 7.34D-03. 51 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 3.20D-07 6.87D-05. 9 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 2.05D-11 7.29D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 4.53D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.651 -8.139 96.902 0.253 0.345 95.421 332.380 -26.469 211.751 0.749 0.603 188.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.200S 2018-04-25T14:48:35.000+02:00 -88.10537 -18.78377 -10.01642 -9.95592 -9.94714 -9.93594 -9.92788 -9.91124 -9.91121 -9.91033 -9.91026 -9.90960 -7.70576 -5.72798 -5.72542 -5.71498 -0.97845 -0.79968 -0.78195 -0.72100 -0.67824 -0.66400 -0.60856 -0.58557 -0.54943 -0.53990 -0.47896 -0.45708 -0.43258 -0.42794 -0.40728 -0.40640 -0.39847 -0.38280 -0.37705 -0.34954 -0.34836 -0.32379 -0.31358 -0.30916 -0.29809 -0.28433 -0.23643 -0.22947 -0.22006 -0.20486 -0.11406 -0.04988 -0.04141 -0.03733 0.00044 0.01029 0.08752 0.09174 0.10082 0.12787 0.13422 0.14009 0.14404 0.14772 0.15283 0.16078 0.18886 0.19485 0.20424 0.20664 0.22648 0.24361 0.25136 0.25361 0.27041 0.28225 0.28747 0.29700 0.31251 0.34297 0.34457 0.34502 0.35401 0.35417 0.36893 0.37731 0.38206 0.38586 0.40987 0.41813 0.43051 0.43256 0.43607 0.45409 0.45690 0.47221 0.49193 0.51304 0.52160 0.53385 0.56331 0.58406 0.58580 0.61006 0.61525 0.62229 0.65931 0.66506 0.72239 0.73047 0.74438 0.77894 0.82787 0.86918 0.87859 0.91132 0.91396 0.92173 0.95832 0.95927 1.01777 1.02806 1.05053 1.08667 1.10541 1.15099 1.20126 1.24547 1.29960 1.30642 1.48199 1.64642 5.10661 5.11612 5.16794 7.36877 22.27616 22.41846 22.51256 22.54381 22.54723 22.57666 22.63897 22.66241 22.69059 22.77027 41.50531 191.61213 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 S O C C C C C C C C C C H H H H H H H H 0.203750 -0.143169 -0.175812 -0.715467 0.152900 -0.246187 0.338711 -0.371184 -0.371565 -0.210105 -0.210188 -0.237435 0.287338 0.287465 0.247101 0.239278 0.239283 0.227781 0.227792 0.229712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O C C C C C C C C C C 0.203750 -0.143169 -0.175812 -0.140663 0.152900 0.000914 0.338711 -0.131906 -0.132282 0.017677 0.017603 -0.007723 0.00000 2.47591573e-02 -3.46752670e-01 7.35874185e-03 1.82651120e+02 -8.13854993e+00 9.69024257e+01 2.52928317e-01 3.45137224e-01 9.54205373e+01 -70.9218 -9.7485 -8.5064 -7.0302 -0.0017 -0.0010 0.0017 56.6430 59.2209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -70.9161 56.6069 59.2135 103.2786 182.4546 250.9385 255.5669 371.5761 394.8764 398.3156 480.5984 514.6442 562.7200 591.0548 614.2820 637.2561 698.8557 710.7010 764.4827 796.0666 820.6554 852.7310 882.9205 893.9534 936.6437 974.5944 987.3263 995.7749 1027.1501 1046.9884 1078.1817 1078.5537 1173.3013 1177.5436 1187.7633 1214.5110 1295.6520 1308.2650 1368.0174 1410.6814 1427.5675 1476.4856 1583.2683 1607.4988 1633.7910 1678.4687 3054.0995 3085.5414 3125.7664 3132.1161 3141.9746 3144.0884 3153.3191 3167.5454 3.9377 5.3834 6.3802 3.6980 6.1144 8.1870 4.7958 3.1182 6.2940 2.8241 3.7911 15.2565 6.3858 2.3348 6.0237 4.9915 2.5936 2.2005 2.1311 5.9186 1.6514 1.2607 1.5009 2.2427 2.1535 1.3853 6.2006 1.3207 2.1797 1.2867 4.9443 1.6173 1.0521 1.3042 1.1178 2.2212 1.7726 1.3759 6.4425 1.0905 2.2224 2.3159 5.9616 6.2172 10.0275 12.3922 1.0556 1.0884 1.0844 1.0877 1.1097 1.0926 1.0970 1.1019 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