Gaussian 09 GINC-KIMIK2104 CBGUSER 000027372 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.14479999999992 0 1 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,2,3,1/E:(2,3)/CRV:4.3,6.3,9.1,11.1/rA:25SOO1O1NCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s6;s2s3s7;s4s5;s11;s7;s8;s8;s8;s9;s9;s9;s5;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20523.inp" -scrdir="/scratch/" chk=000027372.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 12 6 21 10 25 10 11 7 11 20 7 8 9 10 13 14 15 16 17 18 19 12 22 23 24 1.8485 1.3414 1.3586 0.9809 1.2248 1.2282 1.4455 1.3841 1.0152 1.5504 1.5372 1.5364 1.5211 1.0989 1.0969 1.0958 1.0964 1.0971 1.0955 1.095 1.5053 1.0935 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 7 7 11 1 1 1 7 7 8 5 5 5 6 6 10 6 6 6 14 14 15 6 6 6 17 17 18 2 2 3 4 4 5 11 11 11 22 22 23 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 21 25 11 20 20 7 8 9 8 9 9 6 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 7 7 5 12 12 22 23 24 23 24 24 96.9236 111.8654 123.1475 118.5308 118.1919 108.8564 106.3392 107.4448 111.0647 113.5838 109.2339 114.005 104.5653 107.2827 113.5607 110.0674 106.8783 111.9717 111.1312 111.7045 106.4022 107.9278 107.4348 111.4528 111.0551 112.7463 106.5426 107.236 107.497 122.6059 112.3631 125.0191 125.923 121.8421 112.2262 109.744 109.6482 110.0035 109.1048 108.8042 109.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 25 25 11 11 11 20 20 20 7 7 20 20 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 5 5 6 6 13 13 4 4 4 5 5 5 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 10 10 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 7 8 9 3 7 6 10 13 6 10 13 4 12 4 12 5 10 13 5 10 13 5 10 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 22 23 24 22 23 24 179.4862 59.7562 -57.1136 -0.3514 -179.1541 -151.2412 84.1612 -29.1053 32.9789 -91.6187 155.1148 0.0004 178.9394 175.7938 -5.2672 63.6068 -176.7546 -56.9848 -179.6426 -60.0039 59.7658 -56.0468 63.5919 -176.6384 -56.2967 -175.1375 64.891 -174.5801 66.5791 -53.3924 59.3714 -59.4694 -179.4409 61.26 179.8857 -59.4015 -178.2866 -59.6609 61.0519 -53.6982 64.9274 -174.3598 -142.871 38.3606 92.2491 -86.5193 -29.3175 151.9141 -5.7942 114.0329 -125.4715 175.2172 -64.9557 55.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25941 LenC2= 4948 LenP2D= 16640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.91D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00275 0.00288 0.00356 0.00630 0.00711 0.01050 0.01410 0.01903 0.02233 0.03444 0.03554 0.04383 0.04597 0.05297 0.05387 0.05475 0.05555 0.05610 0.06298 0.06802 0.07049 0.07217 0.07486 0.14902 0.15592 0.15880 0.15967 0.16000 0.16000 0.16000 0.16004 0.16017 0.16121 0.16245 0.16364 0.16488 0.17698 0.17967 0.18826 0.19735 0.21763 0.25008 0.25291 0.25438 0.25957 0.26599 0.28772 0.28889 0.29830 0.30813 0.32469 0.33822 0.33970 0.34036 0.34055 0.34187 0.34254 0.34337 0.34419 0.34434 0.35241 0.39738 0.45122 0.48302 0.50578 0.51677 0.87146 0.92042 RFO step: Lambda=-1.54064238D-06. 1 2 3 0.00265872 0.00000486 0.00000000 0.00000466 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.67395 2.62131 2.64090 1.88222 2.35829 2.39225 2.76058 2.63068 1.92849 2.96399 2.91409 2.91825 2.91667 2.08618 2.08822 2.08792 2.08414 2.08633 2.09040 2.08645 2.88227 2.07746 2.08907 2.08900 1.63889 1.91076 2.11416 2.07476 2.09023 1.80644 1.89659 1.90160 1.93510 1.97615 1.94151 1.95640 1.91411 1.87888 1.94091 1.90143 1.86892 1.92506 1.93628 1.93974 1.88376 1.89249 1.88479 1.92007 1.93600 1.96483 1.88482 1.87204 1.88314 2.13887 1.94197 2.20234 2.12152 2.15985 2.00172 1.89983 1.93068 1.94494 1.89898 1.90161 1.88710 2.92379 0.86609 -1.25195 -0.03757 3.10276 -2.63750 1.48088 -0.54673 0.60080 -1.56401 2.69156 0.00262 3.12940 3.04666 -0.10975 0.90108 3.05085 -1.17646 2.93176 -1.20166 0.85422 -1.15507 0.99470 3.05057 -1.10725 3.08958 0.99227 -3.08148 1.11536 -0.98195 0.98614 -1.10021 3.08567 1.08611 -3.11281 -1.00070 3.08594 -1.11298 0.99914 -1.00432 1.07994 -3.09112 -2.57533 0.56493 1.53403 -1.60889 -0.54143 2.59883 -0.11617 1.96946 -2.21380 3.04061 -1.15695 0.94298 0.00001 0.00028 0.00001 0.00021 0.00036 0.00052 0.00001 0.00005 0.00004 0.00011 0.00002 0.00003 0.00015 -0.00003 0.00003 -0.00007 0.00001 0.00003 -0.00003 -0.00001 -0.00008 0.00004 0.00001 -0.00003 0.00016 -0.00002 -0.00013 0.00002 0.00012 -0.00006 0.00004 0.00002 -0.00003 0.00005 -0.00002 -0.00004 -0.00002 0.00007 0.00005 -0.00001 -0.00006 -0.00003 -0.00018 -0.00001 0.00010 0.00003 0.00010 -0.00012 -0.00005 -0.00007 0.00010 0.00007 0.00008 -0.00008 -0.00006 0.00014 -0.00012 -0.00001 0.00013 -0.00002 -0.00003 -0.00007 0.00001 0.00006 0.00005 -0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00005 0.00004 -0.00001 0.00005 0.00004 -0.00001 0.00004 0.00003 -0.00002 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00004 -0.00005 -0.00006 0.00002 0.00001 0.00000 0.00024 0.00005 0.00000 0.00003 0.00008 0.00009 -0.00001 -0.00003 0.00000 0.00017 -0.00004 -0.00005 -0.00014 -0.00008 -0.00002 0.00003 -0.00004 0.00000 -0.00007 -0.00002 -0.00010 -0.00002 0.00000 -0.00001 0.00009 -0.00003 0.00007 -0.00010 0.00008 -0.00013 0.00006 -0.00002 -0.00024 0.00022 0.00010 0.00007 0.00012 0.00017 -0.00026 -0.00012 0.00002 0.00008 -0.00010 0.00003 -0.00011 0.00005 0.00006 -0.00014 0.00007 -0.00010 0.00016 -0.00010 0.00012 -0.00006 -0.00005 0.00009 -0.00006 -0.00006 0.00010 -0.00002 0.00009 -0.00007 0.00002 0.00003 -0.00004 -0.00173 -0.00141 -0.00155 -0.00005 0.00032 0.00069 0.00088 0.00070 0.00008 0.00027 0.00009 0.00041 -0.00105 0.00101 -0.00044 0.00240 0.00243 0.00222 0.00229 0.00231 0.00211 0.00240 0.00242 0.00222 0.00009 0.00023 0.00021 0.00034 0.00048 0.00047 0.00016 0.00031 0.00029 0.00078 0.00093 0.00107 0.00074 0.00089 0.00102 0.00066 0.00081 0.00095 0.00112 0.00151 0.00112 0.00151 0.00139 0.00178 0.00000 0.00006 0.00002 0.00149 0.00155 0.00151 -0.00028 0.00108 0.00018 0.00035 0.00031 0.00051 -0.00002 0.00024 0.00011 0.00017 0.00017 0.00027 0.00087 0.00020 0.00019 -0.00019 0.00017 0.00015 0.00017 0.00012 0.00012 0.00023 0.00014 0.00005 0.00052 -0.00027 -0.00089 0.00026 0.00050 -0.00061 0.00016 0.00038 0.00056 -0.00027 -0.00022 -0.00032 -0.00044 0.00025 0.00079 0.00052 -0.00083 -0.00064 -0.00064 -0.00013 0.00085 0.00008 0.00055 -0.00038 -0.00053 -0.00008 0.00035 0.00034 0.00036 0.00000 -0.00020 0.00020 -0.00031 0.00016 0.00014 -0.00017 -0.00035 -0.00018 0.00003 0.00040 0.00029 0.00670 0.00629 0.00623 -0.00079 -0.00163 -0.00285 -0.00332 -0.00224 -0.00128 -0.00175 -0.00067 0.00089 0.00013 -0.00070 -0.00147 0.00045 0.00022 0.00000 0.00056 0.00033 0.00010 0.00050 0.00028 0.00005 -0.00075 -0.00099 -0.00117 -0.00041 -0.00065 -0.00082 -0.00032 -0.00055 -0.00073 -0.00117 -0.00131 -0.00129 -0.00184 -0.00198 -0.00196 -0.00148 -0.00162 -0.00159 -0.00410 -0.00498 -0.00392 -0.00480 -0.00449 -0.00537 -0.00414 -0.00443 -0.00442 -0.00336 -0.00364 -0.00363 -0.00004 0.00113 0.00018 0.00039 0.00039 0.00060 -0.00003 0.00021 0.00012 0.00034 0.00013 0.00023 0.00073 0.00013 0.00017 -0.00016 0.00014 0.00015 0.00010 0.00009 0.00002 0.00021 0.00014 0.00004 0.00061 -0.00030 -0.00081 0.00016 0.00057 -0.00074 0.00022 0.00036 0.00032 -0.00006 -0.00012 -0.00025 -0.00032 0.00042 0.00053 0.00041 -0.00081 -0.00056 -0.00075 -0.00010 0.00075 0.00013 0.00061 -0.00052 -0.00047 -0.00018 0.00051 0.00024 0.00048 -0.00005 -0.00024 0.00029 -0.00037 0.00010 0.00024 -0.00019 -0.00026 -0.00024 0.00004 0.00043 0.00025 0.00497 0.00488 0.00468 -0.00084 -0.00131 -0.00216 -0.00244 -0.00154 -0.00121 -0.00148 -0.00058 0.00130 -0.00092 0.00031 -0.00191 0.00285 0.00265 0.00222 0.00285 0.00264 0.00221 0.00290 0.00270 0.00227 -0.00067 -0.00075 -0.00095 -0.00007 -0.00016 -0.00036 -0.00016 -0.00024 -0.00044 -0.00039 -0.00038 -0.00022 -0.00110 -0.00110 -0.00093 -0.00081 -0.00081 -0.00064 -0.00298 -0.00347 -0.00281 -0.00330 -0.00310 -0.00359 -0.00414 -0.00437 -0.00439 -0.00186 -0.00209 -0.00212 3.67391 2.62244 2.64107 1.88261 2.35868 2.39285 2.76056 2.63090 1.92860 2.96433 2.91422 2.91848 2.91740 2.08630 2.08839 2.08775 2.08428 2.08647 2.09050 2.08655 2.88230 2.07767 2.08920 2.08904 1.63949 1.91046 2.11335 2.07491 2.09080 1.80571 1.89681 1.90196 1.93542 1.97609 1.94139 1.95615 1.91379 1.87930 1.94144 1.90184 1.86811 1.92450 1.93553 1.93963 1.88451 1.89261 1.88540 1.91955 1.93553 1.96466 1.88533 1.87228 1.88363 2.13882 1.94173 2.20264 2.12115 2.15995 2.00195 1.89964 1.93042 1.94469 1.89903 1.90204 1.88735 2.92876 0.87098 -1.24727 -0.03841 3.10145 -2.63966 1.47844 -0.54827 0.59959 -1.56549 2.69098 0.00392 3.12848 3.04697 -0.11165 0.90394 3.05350 -1.17424 2.93461 -1.19901 0.85643 -1.15217 0.99739 3.05284 -1.10792 3.08882 0.99132 -3.08155 1.11519 -0.98231 0.98599 -1.10045 3.08523 1.08572 -3.11319 -1.00091 3.08484 -1.11408 0.99821 -1.00513 1.07914 -3.09177 -2.57832 0.56146 1.53123 -1.61218 -0.54453 2.59524 -0.12031 1.96509 -2.21819 3.03874 -1.15904 0.94086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000521 0.000086 0.007728 0.002659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.094988e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 12 6 21 10 25 10 11 7 11 20 7 8 9 10 13 14 15 16 17 18 19 12 22 23 24 1.9442 1.3871 1.3975 0.996 1.248 1.2659 1.4608 1.3921 1.0205 1.5685 1.5421 1.5443 1.5434 1.104 1.105 1.1049 1.1029 1.104 1.1062 1.1041 1.5252 1.0993 1.1055 1.1054 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 10 7 7 11 1 1 1 7 7 8 5 5 5 6 6 10 6 6 6 14 14 15 6 6 6 17 17 18 2 2 3 4 4 5 11 11 11 22 22 23 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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= 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 = 0.0|-DE/DX = 0.0001|-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 21 21 21 25 25 11 11 11 20 20 20 7 7 20 20 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 5 5 6 6 13 13 4 4 4 5 5 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 6 6 6 10 10 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 7 8 9 3 7 6 10 13 6 10 13 4 12 4 12 5 10 13 5 10 13 5 10 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 22 23 24 22 23 167.5208 49.6234 -71.7315 -2.1523 177.7748 -151.1176 84.8483 -31.3255 34.4231 -89.611 154.2152 0.15 179.3012 174.5608 -6.2881 51.6282 174.801 -67.4061 167.9774 -68.8498 48.9431 -66.1809 56.992 174.7848 -63.441 177.0197 56.8528 -176.5555 63.9052 -56.2618 56.5019 -63.0374 176.7957 62.2294 -178.3511 -57.3357 176.8114 -63.7691 57.2463 -57.5433 61.8762 -177.1084 -147.5558 32.3681 87.8936 -92.1826 -31.0217 148.9022 -6.656 112.8417 -126.8413 174.214 -66.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 0 178.14479999999992 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,2,3,1/E:(2,3)/CRV:4.3,6.3,9.1,11.1/rA:25SOO1O1NCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s6;s2s3s7;s4s5;s11;s7;s8;s8;s8;s9;s9;s9;s5;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827768 0.000000 4.960737 2.267022 0.000000 4.734211 3.886006 3.927025 0.000000 3.199274 3.479459 2.730944 2.327849 0.000000 1.848516 3.286696 3.307512 4.333926 2.513330 0.000000 2.770081 2.394228 2.439747 2.903103 1.445528 1.550415 0.000000 2.716386 3.171438 3.932593 5.289136 3.851130 1.537195 2.545578 0.000000 2.735054 4.120402 3.334866 5.249140 3.038018 1.536439 2.582742 2.505932 0.000000 4.179662 1.358614 1.224818 3.376457 2.347207 2.569644 1.521144 3.057977 3.141799 0.000000 4.179524 4.037241 3.483851 1.228204 1.384085 3.775301 2.488621 4.994066 4.421559 3.137669 0.000000 5.022926 5.422990 4.422909 2.392749 2.399554 4.846527 3.782583 6.225219 5.164471 4.387629 1.505309 0.000000 2.921147 2.436483 3.231163 2.561021 2.059380 2.186469 1.098925 2.789685 3.523197 2.119479 2.591140 4.036092 0.000000 2.875427 4.230884 4.855102 6.264892 4.692637 2.197277 3.511817 1.096939 2.767043 4.091248 5.893629 7.029701 3.777307 0.000000 3.717254 2.726573 3.505817 5.597282 4.192372 2.185916 2.856555 1.095791 2.754700 2.785696 5.332137 6.583285 3.228203 1.755814 0.000000 2.952234 3.109306 4.410346 5.108915 4.131366 2.193579 2.760953 1.096446 3.477712 3.335422 5.056050 6.404031 2.555144 1.773673 1.767180 0.000000 2.937703 4.953508 4.340949 6.248767 4.059546 2.190238 3.536272 2.714370 1.097067 4.124604 5.433008 6.129874 4.358215 2.518913 3.029636 3.744436 0.000000 3.732586 3.781656 2.737158 5.491498 3.374101 2.184083 2.846197 2.798260 1.095514 2.830131 4.714833 5.487385 3.857592 3.172669 2.598751 3.801041 1.757302 0.000000 2.938835 4.732900 3.557281 5.105867 2.782364 2.204664 2.882137 3.482157 1.094961 3.556904 4.095631 4.539981 3.864541 3.761729 3.794383 4.354848 1.764759 1.766462 0.000000 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-0.02703 0.07433 -0.31736 -0.55490 0.32808 -0.22129 -0.14007 -0.27600 0.03126 0.46366 0.16356 -0.03223 0.03478 -0.15100 0.23963 0.02865 -0.09443 -0.11294 0.08346 -0.12187 -0.09168 -0.13680 0.14882 -0.59429 -0.49045 0.41466 1.36267 0.30411 0.74859 -0.58251 -0.30941 0.25116 -0.82374 0.34395 0.53907 -0.44171 -0.26982 -0.37994 0.07301 0.20176 0.50944 0.16981 -0.24227 0.06535 -0.03236 0.05992 -0.19502 -0.32273 -0.33592 0.27583 0.16286 -0.39392 -0.11168 0.43386 -0.01071 0.03757 -0.02194 -0.02401 -0.00866 -0.02515 0.04718 0.01916 0.04974 0.00637 0.04947 -0.01622 0.00142 -0.00655 0.00468 -0.00550 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74100 1.22742 0.97668 1.00935 1.06530 0.89389 1.79664 1.79271 1.80869 0.21085 0.21250 0.20984 0.68556 0.62041 0.82691 0.55657 0.41579 0.89939 1.13229 0.85941 0.95247 0.87236 1.24492 1.02790 1.20232 0.48307 0.21022 0.40402 1.13248 0.85918 0.97506 0.83746 1.03297 1.28162 1.08289 0.36042 0.41073 0.23872 1.13246 0.85924 0.97187 0.84087 1.29084 1.05218 1.06196 0.42653 0.34644 0.25515 1.15911 0.83117 0.82072 0.70469 0.95707 1.15045 1.02700 0.08643 0.42082 0.21277 1.17442 0.81398 0.70904 0.69209 0.87227 0.79933 0.88155 0.13983 0.11953 0.08626 1.17426 0.81406 0.73129 0.58429 0.82944 0.84730 0.95936 -0.02540 0.01717 0.14708 1.17423 0.81423 0.72499 0.67337 0.87358 0.91841 0.92493 0.14330 0.17721 0.22216 1.17422 0.81424 0.72350 0.67895 0.92407 0.94076 0.85669 0.21119 0.24792 0.09966 1.17460 0.81381 0.81036 0.21222 0.73066 0.90341 0.82491 0.17239 0.11402 0.08449 1.17450 0.81418 0.79656 0.19106 0.87591 0.78025 0.85045 0.08258 0.12083 0.07837 1.17414 0.81427 0.72692 0.71176 0.91869 0.92440 0.91981 0.21743 0.20082 0.20450 0.50603 0.16944 0.51278 0.26945 0.51505 0.26028 0.51046 0.23564 0.51199 0.26168 0.51264 0.24060 0.51541 0.25879 0.49673 0.18113 0.51442 0.38689 0.50811 0.22942 0.50955 0.24741 0.51067 0.25690 0.47728 0.14039 -3.5686 -0.5438 -2.5973 4.4471 -74.8957 -74.6541 -86.5620 -3.0673 -5.6666 5.9890 3.8082 4.0498 -7.8580 -3.0673 -5.6666 5.9890 22.6077 103.8618 -13.0988 0.0114 0.5952 -24.2452 9.9816 13.1677 3.2588 -1.6244 -1667.2717 -954.2903 -454.9066 -56.7471 -7.8485 -84.1044 57.3670 25.0923 33.5429 -425.8311 -390.5788 -288.2581 1.8711 13.9900 -31.4960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14479999999992 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,2,3,1/E:(2,3)/CRV:4.3,6.3,9.1,11.1/rA:25SOO1O1NCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s6;s2s3s7;s4s5;s11;s7;s8;s8;s8;s9;s9;s9;s5;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.908306 0.000000 4.996589 2.320993 0.000000 4.539283 3.934374 3.939668 0.000000 2.973784 3.615808 2.872273 2.320545 0.000000 1.944171 3.247544 3.372482 4.261883 2.513515 0.000000 2.768360 2.428972 2.492780 2.815085 1.460836 1.568476 0.000000 2.841992 3.148125 4.114608 5.132840 3.852029 1.542069 2.561572 0.000000 2.848669 3.975675 3.325027 5.250266 3.119383 1.544272 2.599080 2.547194 0.000000 4.209776 1.397503 1.247955 3.372341 2.456450 2.567812 1.543436 3.132497 3.056783 0.000000 3.941985 4.195919 3.605771 1.265925 1.392098 3.773651 2.484921 4.954667 4.510018 3.242187 0.000000 4.748327 5.630184 4.626275 2.464616 2.457251 4.908905 3.834424 6.247976 5.372086 4.550611 1.525233 0.000000 2.969073 2.468366 3.275935 2.459314 2.081061 2.191597 1.103957 2.705942 3.533558 2.145198 2.590729 4.067373 0.000000 3.041430 4.185471 4.997982 6.125080 4.674604 2.186631 3.525027 1.105037 2.770170 4.133584 5.849157 7.041024 3.727373 0.000000 3.847488 2.564081 3.722307 5.412958 4.243110 2.194675 2.848024 1.104877 2.832274 2.829722 5.321668 6.674203 3.065939 1.787083 0.000000 2.990466 3.264095 4.654295 4.901299 4.081762 2.195672 2.788297 1.102880 3.511817 3.505188 4.950849 6.318398 2.473462 1.791117 1.786007 0.000000 3.033213 4.841811 4.378921 6.216555 4.086972 2.184168 3.548839 2.774129 1.104036 4.080124 5.470907 6.269866 4.358637 2.538087 3.165368 3.778037 0.000000 3.854332 3.575727 2.790059 5.543581 3.571857 2.197408 2.893310 2.823712 1.106192 2.752641 4.905367 5.837794 3.855714 3.142086 2.659990 3.846344 1.788023 0.000000 3.025721 4.564398 3.407179 5.131238 2.834204 2.216531 2.866664 3.523774 1.104104 3.397743 4.180572 4.760915 3.889767 3.785376 3.858940 4.380257 1.778004 1.786990 0.000000 3.014414 4.299456 3.115262 3.226557 1.020511 2.690323 2.148323 4.193209 2.809202 3.001635 2.095176 2.587426 2.972369 4.850159 4.612159 4.618062 3.715871 3.350261 2.193080 0.000000 1.387136 5.554529 5.793167 5.850375 4.219464 2.463924 3.761070 2.800299 3.038666 5.013238 5.291426 6.101856 3.982173 2.466473 3.848348 3.073873 2.719752 4.028408 3.457486 4.156415 0.000000 5.660524 6.168480 5.307801 2.586665 3.370725 5.832102 4.626057 7.078604 6.396738 5.227705 2.149076 1.099346 4.679361 7.928423 7.468205 7.037184 7.318672 6.810373 5.831071 3.646131 7.037679 0.000000 4.394777 6.261998 5.346293 3.142795 2.801427 4.977417 4.180620 6.354439 5.441057 5.167653 2.176240 1.105486 4.393976 7.024302 6.938451 6.410170 6.200951 6.086300 4.778257 2.746130 5.715746 1.792796 0.000000 5.195938 5.822577 4.390941 3.224267 2.726436 5.137889 4.135005 6.557655 5.290829 4.608726 2.186500 1.105449 4.608796 7.319769 6.886273 6.796227 6.206553 5.648217 4.538815 2.540088 6.473735 1.794449 1.790077 0.000000 5.840491 0.996029 2.403988 4.576951 4.349549 4.095945 3.300207 3.962798 4.586281 1.968093 4.861378 6.219109 3.427184 4.929132 3.197408 4.155288 5.448958 3.980804 5.142536 4.963011 6.448938 6.701117 6.948389 6.296630 0.000000 0.8721920 0.6860235 0.4840906 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25941 LenC2= 4947 LenP2D= 16550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.16D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -951.920321890183 -951.834293052648 0.086028837535 -952.140346275246 -0.306053222599 -952.098665666136 0.041680609110 -952.230737906495 -0.132072240359 -952.265342709611 -0.034604803116 -952.265972409918 -0.000629700307 -952.266286262730 -0.000313852812 -952.266291096741 -0.000004834011 -952.266480866769 -0.000189770027 -952.266480876250 -0.000000009481 -952.266481107295 -0.000000231045 -952.266481162254 -0.000000054959 -952.266481207817 -0.000000045563 -952.266481208656 -0.000000000839 -952.266481208684 -0.000000000028 -952.266481208736 -0.000000000052 -952.266481208720 0.000000000016 -952.266481209 18 9.493716467091e+02 -3.981038257618e+03 1.210187022708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 2818572288 MDV= 2747252305 LenX= 2747252305 LenY= 2747228148 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40399587e+00 -2.13962464e-01 -1.02184446e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034895828 -0.022506164 0.020496632 -0.008697312 0.002842819 0.026589279 0.010287107 0.013178729 -0.036924986 0.000455521 0.027190251 0.046626974 0.000040632 -0.014636892 0.001195774 -0.019325932 0.011319121 -0.009946146 0.008828160 -0.000796357 0.006233690 -0.000631127 0.010545962 0.002094985 0.001973622 0.007441938 -0.005903390 -0.016499089 -0.009889201 0.011397043 -0.001862430 -0.022830279 -0.036434232 0.006318500 -0.001446210 -0.004043962 -0.001878123 -0.000823154 0.005190397 -0.002020573 -0.005173030 -0.001574061 -0.000613755 0.007083998 -0.002263094 0.001569553 -0.000489505 0.004232695 -0.003538359 -0.003673309 0.001909372 0.000325549 0.006977379 -0.002859517 0.004097414 -0.004242403 -0.002575203 -0.000750256 -0.001180976 -0.003429393 -0.018864235 -0.003264178 -0.006474219 0.003034214 0.000536103 0.001748111 0.000500640 -0.007618903 -0.002452910 0.001234065 -0.000039299 -0.008470016 0.001120388 0.011493559 -0.004363822 0.046626974 0.012669809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.280984990178 -952.281183119563 -0.000198129385 -952.281178444407 0.000004675156 -952.281184900980 -0.000006456573 -952.281277473849 -0.000092572869 -952.281276951335 0.000000522514 -952.281277781542 -0.000000830207 -952.281277787413 -0.000000005871 -952.281277853623 -0.000000066210 -952.281277854078 -0.000000000455 -952.281277854143 -0.000000000064 -952.281277854193 -0.000000000050 -952.281277854201 -0.000000000008 -952.281277854 13 9.486023064565e+02 -3.963524981612e+03 1.202000416293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 2818572288 MDV= 2747252305 LenX= 2747252305 LenY= 2747228148 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -88.084361 -18.823828 -18.780401 -18.734134 -14.032366 -10.049220 -10.004536 -9.975427 -9.971982 -9.908134 -9.904011 -9.901865 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0.944276 0.977750 0.998227 1.043399 1.052877 1.057997 1.080124 1.097792 1.121299 1.139644 1.158705 1.179769 1.204224 1.258324 1.266289 1.288553 1.474555 1.601643 1.691623 1.735774 5.131351 5.164455 5.206604 7.370421 22.376354 22.418328 22.522756 22.610338 22.616171 22.626825 22.637435 31.488222 41.445237 41.534517 41.558242 191.598313 121.096146 29.115777 29.116811 29.117682 22.045176 15.956562 15.958817 15.961340 15.957520 15.956056 15.956038 15.954962 18.391457 17.451610 17.458683 17.473238 2.510127 2.685655 2.607350 2.073973 1.565479 1.600920 1.791546 1.725300 1.438854 1.829601 1.623283 1.532035 1.545270 1.416768 1.674692 1.408244 2.005451 1.198014 1.180424 1.520385 1.232241 1.441002 1.338029 1.202880 1.972918 2.089486 1.326260 1.374647 1.585986 2.306333 1.838496 2.432935 2.006694 1.913143 2.338856 2.284119 2.055368 1.920958 1.803638 1.614600 1.293411 1.405342 1.240778 1.249363 1.258025 1.715070 1.533276 1.281343 1.418942 1.168360 1.168867 1.201166 1.544281 1.296432 1.368622 1.263418 1.624985 1.540429 2.036424 1.478039 1.546710 1.590970 1.387243 1.388370 1.540192 1.697917 1.521058 1.712380 2.210379 1.958758 2.062053 2.181145 2.674739 2.577738 2.362617 2.424073 2.512874 2.339978 2.105883 2.570906 2.770093 2.358697 2.138798 2.199655 2.584296 2.556977 2.348560 2.356227 2.410031 2.641299 2.547105 2.677851 2.529521 2.653867 2.751697 2.788749 2.804894 2.935425 2.807624 2.986285 2.915668 2.918844 2.801816 2.841063 2.931215 2.784681 2.778861 2.595354 2.775453 2.691194 2.672683 2.825266 2.849927 2.727076 2.727529 3.034744 2.758118 2.927351 3.770423 4.810901 5.087036 5.261041 13.840440 13.896815 13.877483 29.678183 57.409915 57.404680 57.404523 57.388866 57.396626 57.397988 57.374130 80.074115 105.854285 105.841974 105.843721 495.132893 9.486023064565D+02 PT1018S 2017-04-30T04:36:17.000+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 21 22 23 24 25 S O O O N C C C C C C C H H H H H H H H H H H H H 0.050494 -0.388970 -0.211547 -0.237516 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0.53543 0.57306 0.58578 0.60319 0.62791 0.64211 0.67203 0.69289 0.71296 0.74526 0.75361 0.78140 0.80820 0.82209 0.82958 0.84733 0.85146 0.88559 0.90824 0.94001 0.94428 0.97775 0.99823 1.04340 1.05288 1.05800 1.08012 1.09779 1.12130 1.13964 1.15870 1.17977 1.20422 1.25832 1.26629 1.28855 1.47455 1.60164 1.69162 1.73577 5.13135 5.16445 5.20660 7.37042 22.37635 22.41833 22.52276 22.61034 22.61617 22.62683 22.63744 31.48822 41.44524 41.53452 41.55824 191.59831 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 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74105 1.22735 0.97760 1.00897 1.07159 0.89894 1.79363 1.79117 1.81073 0.21147 0.21307 0.20990 0.64294 0.59484 0.84722 0.53317 0.44400 0.98312 1.13238 0.85934 0.95540 0.89095 1.23650 1.01872 1.18786 0.48242 0.22754 0.41347 1.13255 0.85913 0.97842 0.85011 1.03788 1.26962 1.06587 0.36461 0.41132 0.24903 1.13252 0.85919 0.97346 0.86162 1.30075 1.04294 1.03285 0.44857 0.34487 0.27222 1.15915 0.83116 0.82171 0.71909 0.95716 1.12601 1.03392 0.10068 0.39782 0.23166 1.17455 0.81395 0.71188 0.69600 0.86264 0.75228 0.88030 0.11040 0.15332 0.08129 1.17432 0.81406 0.72977 0.59177 0.82233 0.83095 0.95717 -0.02756 0.01157 0.14637 1.17425 0.81426 0.72421 0.68803 0.87609 0.92295 0.90900 0.14912 0.19358 0.19977 1.17425 0.81426 0.72386 0.68454 0.91943 0.93293 0.85401 0.21304 0.22560 0.10476 1.17470 0.81381 0.81090 0.25555 0.71774 0.88725 0.80822 0.17508 0.11789 0.08230 1.17459 0.81420 0.79710 0.22807 0.86465 0.77861 0.82357 0.07467 0.11425 0.07937 1.17418 0.81431 0.72474 0.72256 0.90611 0.91678 0.91830 0.20559 0.20208 0.20658 0.50235 0.17346 0.50958 0.27777 0.50832 0.25467 0.50774 0.24421 0.50900 0.26682 0.50827 0.25522 0.51121 0.26707 0.49327 0.19028 0.49442 0.40786 0.50522 0.23203 0.50422 0.25135 0.50560 0.26214 0.47170 0.14594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O N C C C C C C C H H H H H H H H H H H H H -0.000762 -0.404586 -0.218533 -0.268997 -0.378363 -0.236597 -0.050752 -0.651243 -0.646685 0.156546 0.250932 -0.791243 0.324198 0.212646 0.237008 0.248047 0.224175 0.236511 0.221721 0.316451 0.097724 0.262748 0.244429 0.232261 0.382364 0.00000 -1.31024214e+00 -3.37572889e-01 -9.07933977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3303 -0.8580 -2.3077 4.1416 -73.6038 -75.1841 -86.4499 -4.4803 -6.2227 4.7278 4.8088 3.2285 -8.0373 -4.4803 -6.2227 4.7278 27.1349 102.8252 2.0738 -1.5226 -0.9691 -17.4329 7.6905 10.3135 9.6255 2.0156 -1620.2981 -1009.3752 -449.0619 -29.5766 -26.8382 -54.7812 45.0820 -0.7605 37.7909 -429.5782 -378.3869 -300.7610 -1.8443 2.4434 -15.4083 0 -952.2812779 2.691E-9 1.46E-4 3.5752197,2.4003216,-5.9755413,-3.3310147,-4.6264092,3.5149794 C01 [X(C7H13N1O3S1)] -1.3102421 -0.3375729 -0.907934 @ 0.000262622 0.000146971 0.000040048 -0.000029888 -0.000192888 0.000071997 0.000109543 0.000211787 -0.000282903 0.000027417 0.000206759 0.000483957 -0.000051835 -0.000026398 -0.000102853 -0.000132490 -0.000068497 -0.000110753 0.000202213 -0.000195782 0.000277649 -0.000120796 0.000196103 0.000138719 -0.000050350 0.000130118 -0.000258965 -0.000087919 -0.000076267 0.000239727 0.000053958 -0.000161190 -0.000617787 0.000030469 -0.000016211 -0.000000126 -0.000046917 0.000070605 -0.000024731 0.000004483 -0.000048805 -0.000020428 0.000111141 -0.000061339 -0.000079342 0.000025280 -0.000048684 0.000003539 -0.000002661 -0.000066505 0.000088805 0.000021555 -0.000003164 0.000077036 0.000019586 -0.000037064 0.000069928 -0.000060307 -0.000017916 -0.000035183 -0.000246092 -0.000141133 0.000005063 0.000018748 0.000013354 0.000037721 -0.000009550 -0.000013608 0.000039185 -0.000072699 0.000000551 0.000026262 0.000024488 0.000199203 -0.000066562 178.14479999999992 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,2,3,1/E:(2,3)/CRV:4.3,6.3,9.1,11.1/rA:25SOO1O1NCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s6;s2s3s7;s4s5;s11;s7;s8;s8;s8;s9;s9;s9;s5;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000027372 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.14479999999992 0 1 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,2,3,1/E:(2,3)/CRV:4.3,6.3,9.1,11.1/rA:25SOO1O1NCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s6;s2s3s7;s4s5;s11;s7;s8;s8;s8;s9;s9;s9;s5;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13508.inp" -scrdir="/scratch/" chk=000027372-Freq.chk nprocshared=8 mem=21GB #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 000027372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000680 0.000153 0.145222 0.034659 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.201105e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.6409952556 154 352 154 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14479999999992 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,2,3,1/E:(2,3)/CRV:4.3,6.3,9.1,11.1/rA:25SOO1O1NCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s6;s2s3s7;s4s5;s11;s7;s8;s8;s8;s9;s9;s9;s5;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.908307 0.000000 4.996589 2.320993 0.000000 4.539284 3.934374 3.939668 0.000000 2.973783 3.615808 2.872273 2.320545 0.000000 1.944171 3.247545 3.372482 4.261883 2.513514 0.000000 2.768360 2.428972 2.492780 2.815085 1.460836 1.568476 0.000000 2.841992 3.148125 4.114608 5.132840 3.852029 1.542069 2.561572 0.000000 2.848669 3.975675 3.325027 5.250265 3.119382 1.544272 2.599079 2.547194 0.000000 4.209776 1.397503 1.247955 3.372342 2.456450 2.567812 1.543436 3.132496 3.056782 0.000000 3.941985 4.195919 3.605770 1.265924 1.392098 3.773651 2.484921 4.954666 4.510017 3.242187 0.000000 4.748328 5.630184 4.626274 2.464616 2.457251 4.908905 3.834425 6.247976 5.372086 4.550611 1.525234 0.000000 2.969074 2.468366 3.275936 2.459313 2.081061 2.191597 1.103957 2.705942 3.533558 2.145198 2.590728 4.067373 0.000000 3.041429 4.185472 4.997982 6.125080 4.674603 2.186631 3.525027 1.105038 2.770171 4.133584 5.849156 7.041024 3.727373 0.000000 3.847488 2.564081 3.722307 5.412958 4.243110 2.194676 2.848024 1.104877 2.832274 2.829722 5.321667 6.674204 3.065939 1.787083 0.000000 2.990466 3.264096 4.654295 4.901298 4.081761 2.195672 2.788297 1.102880 3.511817 3.505188 4.950848 6.318397 2.473462 1.791117 1.786007 0.000000 3.033213 4.841811 4.378921 6.216555 4.086972 2.184167 3.548839 2.774128 1.104036 4.080123 5.470907 6.269866 4.358637 2.538087 3.165368 3.778036 0.000000 3.854332 3.575728 2.790060 5.543582 3.571858 2.197408 2.893311 2.823712 1.106192 2.752641 4.905367 5.837794 3.855715 3.142086 2.659990 3.846344 1.788023 0.000000 3.025721 4.564398 3.407178 5.131237 2.834203 2.216531 2.866664 3.523774 1.104104 3.397743 4.180572 4.760914 3.889767 3.785376 3.858940 4.380257 1.778004 1.786991 0.000000 3.014414 4.299455 3.115262 3.226556 1.020511 2.690322 2.148322 4.193208 2.809202 3.001634 2.095176 2.587426 2.972369 4.850158 4.612158 4.618061 3.715871 3.350261 2.193079 0.000000 1.387136 5.554529 5.793167 5.850374 4.219464 2.463924 3.761070 2.800299 3.038666 5.013238 5.291425 6.101856 3.982173 2.466473 3.848349 3.073873 2.719753 4.028409 3.457486 4.156415 0.000000 5.660524 6.168480 5.307801 2.586664 3.370725 5.832102 4.626056 7.078604 6.396738 5.227705 2.149076 1.099345 4.679361 7.928423 7.468204 7.037183 7.318672 6.810373 5.831070 3.646131 7.037679 0.000000 4.394777 6.261998 5.346293 3.142795 2.801427 4.977417 4.180620 6.354438 5.441057 5.167654 2.176241 1.105487 4.393976 7.024302 6.938451 6.410169 6.200951 6.086300 4.778256 2.746130 5.715745 1.792796 0.000000 5.195939 5.822577 4.390941 3.224267 2.726437 5.137889 4.135005 6.557655 5.290829 4.608725 2.186500 1.105449 4.608796 7.319769 6.886273 6.796227 6.206553 5.648217 4.538815 2.540088 6.473735 1.794448 1.790078 0.000000 5.840491 0.996029 2.403989 4.576951 4.349549 4.095946 3.300207 3.962798 4.586282 1.968094 4.861378 6.219109 3.427184 4.929133 3.197408 4.155288 5.448958 3.980805 5.142536 4.963011 6.448939 6.701117 6.948389 6.296630 0.000000 C7H13NO3S 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 0 178.14479999999992 AuxInfo=1/0/N:12,8,9,11,7,10,6,5,4,2,3,1/E:(2,3)/CRV:4.3,6.3,9.1,11.1/rA:25SOO1O1NCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;s6;s2s3s7;s4s5;s11;s7;s8;s8;s8;s9;s9;s9;s5;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8721920 0.6860236 0.4840906 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= 5253 NPrTT= 25941 LenC2= 4947 LenP2D= 16550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.16D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -951.935808353742 -951.784457263665 0.151351090077 -952.138814262114 -0.354356998449 -952.112300865488 0.026513396626 -952.241477819030 -0.129176953542 -952.280111892770 -0.038634073739 -952.280679480453 -0.000567587683 -952.281186467555 -0.000506987102 -952.281196609155 -0.000010141600 -952.281243436152 -0.000046826997 -952.281243035742 0.000000400410 -952.281243773319 -0.000000737577 -952.281243808033 -0.000000034714 -952.281243893325 -0.000000085293 -952.281243894578 -0.000000001253 -952.281243894807 -0.000000000229 -952.281243894812 -0.000000000004 -952.281243894838 -0.000000000027 -952.281243895 18 9.486023887151e+02 -3.963524969426e+03 1.202000341560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 2818572288 MDV= 2747252049 LenX= 2747252049 LenY= 2747227892 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.73D-15 1.28D-09 XBig12= 1.32D+02 4.49D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.73D-15 1.28D-09 XBig12= 8.75D+01 2.03D+00. 75 vectors produced by pass 2 Test12= 6.73D-15 1.28D-09 XBig12= 1.37D-01 3.15D-02. 75 vectors produced by pass 3 Test12= 6.73D-15 1.28D-09 XBig12= 7.93D-05 8.70D-04. 44 vectors produced by pass 4 Test12= 6.73D-15 1.28D-09 XBig12= 7.28D-09 8.22D-06. 5 vectors produced by pass 5 Test12= 6.73D-15 1.28D-09 XBig12= 6.04D-13 6.86D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.28D-09 XBig12= 2.07D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.368 1.733 114.705 -0.530 -1.377 93.313 178.929 -1.366 191.951 3.037 -4.618 186.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746.700S 2017-04-30T04:38:01.000+02:00 -88.08437 -18.82382 -18.78039 -18.73414 -14.03236 -10.04922 -10.00454 -9.97542 -9.97197 -9.90814 -9.90402 -9.90187 -7.68616 -5.70950 -5.70494 -5.69463 -1.03067 -0.95217 -0.94763 -0.85761 -0.76953 -0.69637 -0.66172 -0.65010 -0.63895 -0.58425 -0.53857 -0.52286 -0.47915 -0.45195 -0.42917 -0.42433 -0.41793 -0.40268 -0.39684 -0.38365 -0.37422 -0.36576 -0.35991 -0.35263 -0.34459 -0.34037 -0.32628 -0.32016 -0.31469 -0.28813 -0.28435 -0.24717 -0.22680 -0.20901 -0.20346 -0.07152 -0.02679 -0.01721 0.01469 0.02862 0.04933 0.09258 0.09491 0.10497 0.10810 0.11675 0.13327 0.13536 0.13893 0.14814 0.15354 0.16684 0.17331 0.17614 0.18207 0.20059 0.21074 0.21654 0.23687 0.24282 0.25216 0.25454 0.25942 0.28450 0.29447 0.31040 0.31975 0.33280 0.34692 0.35702 0.36596 0.38403 0.39715 0.41891 0.43950 0.45105 0.45746 0.47893 0.49139 0.50735 0.51978 0.52324 0.53544 0.57306 0.58579 0.60319 0.62792 0.64210 0.67202 0.69290 0.71296 0.74525 0.75364 0.78140 0.80819 0.82210 0.82957 0.84732 0.85149 0.88559 0.90826 0.94002 0.94427 0.97776 0.99823 1.04341 1.05290 1.05800 1.08012 1.09779 1.12129 1.13964 1.15870 1.17977 1.20421 1.25832 1.26628 1.28856 1.47457 1.60167 1.69162 1.73577 5.13135 5.16446 5.20658 7.37042 22.37635 22.41832 22.52276 22.61033 22.61617 22.62682 22.63744 31.48822 41.44524 41.53452 41.55824 191.59831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O N C C C C C C C H H H H H H H H H H H H H -0.000804 -0.404585 -0.218592 -0.268953 -0.378369 -0.236530 -0.050629 -0.651385 -0.646607 0.156615 0.250806 -0.791240 0.324242 0.212660 0.237003 0.248099 0.224155 0.236471 0.221693 0.316435 0.097703 0.262754 0.244429 0.232266 0.382362 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 O O N C C C C C C C 0.096899 -0.022223 -0.218592 -0.268953 -0.061933 -0.236530 0.273613 0.046378 0.035712 0.156615 0.250806 -0.051792 0.00000 1.30932191e+00 -2.04668757e-01 9.48540700e-01 1.17367792e+02 1.73317378e+00 1.14704890e+02 -5.30190475e-01 -1.37657315e+00 9.33133534e+01 -59.8476 -26.5394 -6.1801 0.0014 0.0022 0.0027 5.4444 12.5515 33.2276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.8345 -19.4705 32.4709 62.6973 80.2343 129.9943 149.1008 201.0651 212.5621 223.0023 243.9311 265.7767 281.8866 299.5331 326.3721 344.7803 368.8436 425.7623 506.3885 520.3930 527.7498 575.5662 595.6871 634.6334 650.0775 704.2222 807.0870 828.7911 904.4918 931.8192 937.6736 958.0013 989.9794 1012.4582 1036.8545 1042.3023 1126.9268 1138.7084 1171.0721 1223.0754 1250.7777 1255.1217 1291.1793 1356.4640 1376.9841 1390.3744 1408.8913 1442.8409 1451.2352 1459.5553 1467.7274 1471.2275 1476.0046 1487.2533 1630.7336 1662.1698 2427.4467 2982.2823 2988.8092 2991.8185 3054.6517 3074.9661 3078.3453 3081.1646 3089.0802 3101.5555 3136.3328 3508.7864 3562.5311 1.2767 3.2515 4.5231 6.3798 4.0046 4.7246 3.9053 1.2052 1.2599 2.5915 2.3415 1.5568 2.3834 3.7570 3.6040 3.2947 3.7053 2.7676 1.6883 2.3194 3.0631 2.5435 2.7563 1.8913 4.2775 3.5054 2.4149 1.5241 3.6169 2.6074 1.7860 1.7372 1.6585 1.4558 1.6833 2.6417 1.7943 3.8084 2.7450 2.8072 1.6589 1.8900 1.8057 1.5063 1.2614 1.2010 1.1956 1.2205 1.0530 1.0729 1.0511 1.0627 1.0964 1.3895 6.4247 8.5245 1.0381 1.0367 1.0362 1.0379 1.0841 1.0987 1.0983 1.0988 1.0995 1.0998 1.0984 1.0641 1.0778 0.0027 0.0007 0.0028 0.0148 0.0152 0.0470 0.0512 0.0287 0.0335 0.0759 0.0821 0.0648 0.1116 0.1986 0.2262 0.2308 0.2970 0.2956 0.2551 0.3701 0.5027 0.4965 0.5762 0.4488 1.0650 1.0242 0.9268 0.6168 1.7434 1.3339 0.9252 0.9393 0.9577 0.8793 1.0662 1.6909 1.3426 2.9095 2.2180 2.4742 1.5291 1.7542 1.7737 1.6330 1.4092 1.3679 1.3982 1.4970 1.3066 1.3467 1.3341 1.3552 1.4073 1.8109 10.0663 13.8763 3.6040 5.4325 5.4537 5.4737 5.9599 6.1208 6.1321 6.1461 6.1814 6.2335 6.3657 7.7185 8.0597 0.6696 6.6972 0.7995 2.8627 8.6800 4.4992 1.6366 4.1598 14.2103 5.9230 3.3750 0.5707 0.3785 2.2950 1.8105 0.3712 6.6891 3.8022 53.4489 67.8940 31.4484 45.3590 54.2726 66.4490 12.5467 14.7749 3.0576 4.3987 2.9406 2.1419 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