Gaussian 09 GINC-KIMIK2160 CBGUSER 000110799 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.10539999999997 0 1 AuxInfo=1/0/N:9,7,8,6,4,5,2,3,1/E:(5,6)/CRV:5.1,6.1/rA:17SOOO1O1CCCCHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28096.inp" -scrdir="/scratch/" chk=000110799.chk nprocshared=12 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 000110799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 1 1 2 2 3 6 6 6 7 7 8 8 9 9 9 3 4 5 9 6 7 8 7 8 10 11 12 13 14 15 16 17 1.6336 1.4488 1.4488 1.7747 1.4203 1.4335 1.4194 1.4847 1.5137 1.0802 1.0822 1.0822 1.096 1.0951 1.092 1.0917 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 2 2 7 7 8 2 2 6 6 11 3 3 3 6 6 13 1 1 1 15 15 16 1 1 1 1 1 1 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 9 5 9 9 8 8 10 8 10 10 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 109.3884 109.3979 96.7539 122.0202 108.148 108.1557 118.7416 113.4573 119.4758 120.1555 119.0571 114.3472 117.4049 117.434 118.2762 119.2615 114.7177 109.0138 109.2488 109.716 110.8735 109.3804 108.595 108.1262 108.9036 108.9104 109.9979 109.9954 110.8479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 3 4 4 4 5 5 5 1 1 1 8 8 10 10 2 2 2 7 7 7 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 9 9 9 9 9 9 9 9 9 8 8 8 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 15 16 17 15 16 17 15 16 17 6 13 14 11 12 11 12 3 13 14 3 13 14 3 13 14 68.0249 -68.0165 179.9987 -179.9783 -60.4759 60.5184 -66.986 52.5164 173.5107 67.017 -173.4806 -52.4862 -179.9988 -58.6991 60.2433 -152.772 -5.0316 -2.5172 145.2232 126.2228 5.9184 -113.8117 59.5261 -60.7783 179.4916 -92.0472 147.6484 27.9183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2618 LenP2D= 9028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00194 0.00257 0.00872 0.02390 0.03211 0.04863 0.05883 0.06092 0.06590 0.06715 0.08235 0.09900 0.11154 0.12245 0.13107 0.14264 0.15134 0.15964 0.15998 0.16109 0.16215 0.16392 0.16921 0.19661 0.20303 0.21851 0.23193 0.24595 0.29666 0.31740 0.33039 0.34255 0.34361 0.34599 0.34624 0.34879 0.35066 0.35746 0.35941 0.37178 0.38568 0.46455 0.62391 0.96135 RFO step: Lambda=-4.33096622D-08. 1 2 3 0.00229493 0.00000252 0.00000000 0.00000198 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.56341 3.05287 3.06527 3.58278 2.85436 2.85878 2.80511 2.82888 2.86590 2.07282 2.07117 2.07322 2.08671 2.09458 2.07597 2.07434 2.07300 1.93762 1.87970 1.63601 2.09387 1.92099 1.94069 1.98076 1.99105 1.99573 2.10544 2.07650 2.02001 2.00356 2.00134 2.08428 2.07897 2.02642 1.84801 1.91480 1.92057 1.93475 1.92656 1.91812 1.84998 1.84615 1.85085 1.96718 1.97194 1.96498 1.54837 -0.77614 -2.75968 -3.09050 -0.99801 1.09237 -1.10109 0.99140 3.08178 1.26209 -2.92860 -0.83822 2.50801 -1.68648 0.42596 -2.69681 -0.02354 0.00492 2.67819 2.74675 0.67119 -1.45835 1.54870 -0.52687 -2.65640 -1.16655 3.04107 0.91154 -0.00009 0.00004 0.00006 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00050 0.00006 0.00006 0.00027 -0.00015 0.00000 0.00008 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00005 0.00000 0.00002 0.00001 -0.00017 0.00013 0.00012 0.00013 -0.00021 0.00000 0.00010 -0.00013 0.00015 0.00002 0.00007 -0.00008 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00017 0.00014 -0.00002 0.00001 -0.00002 0.00006 -0.00024 -0.00003 0.00010 0.00004 0.00008 0.00003 0.00054 0.00039 0.00031 0.00037 0.00029 0.00035 0.00019 0.00010 0.00017 0.00018 0.00010 0.00016 0.00245 0.00243 0.00258 -0.00025 -0.00014 -0.00025 -0.00014 0.00096 0.00089 0.00083 0.00099 0.00092 0.00085 0.00096 0.00089 0.00082 0.00002 0.00000 0.00006 -0.00010 0.00004 -0.00007 0.00000 -0.00004 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00008 0.00000 0.00020 0.00002 -0.00004 -0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00005 0.00008 0.00000 0.00000 -0.00008 0.00005 -0.00006 -0.00009 0.00001 0.00013 -0.00004 0.00006 0.00001 0.00004 -0.00007 -0.00006 0.00003 0.00162 0.00165 0.00164 0.00044 0.00040 0.00045 0.00043 0.00039 0.00045 0.00036 0.00032 0.00037 -0.00095 -0.00094 -0.00108 0.00010 -0.00009 0.00013 -0.00006 0.00020 0.00023 0.00019 0.00022 0.00026 0.00021 0.00019 0.00023 0.00018 -0.00048 0.00006 0.00012 0.00018 -0.00011 -0.00007 0.00009 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00025 0.00013 0.00033 0.00015 -0.00026 -0.00006 0.00009 -0.00010 0.00012 0.00000 0.00009 -0.00008 0.00000 0.00010 0.00002 0.00002 -0.00007 -0.00012 0.00008 -0.00011 0.00002 0.00011 0.00002 -0.00018 -0.00002 0.00014 -0.00002 0.00002 0.00005 0.00215 0.00204 0.00196 0.00081 0.00069 0.00081 0.00062 0.00049 0.00061 0.00054 0.00041 0.00053 0.00150 0.00149 0.00149 -0.00014 -0.00023 -0.00012 -0.00021 0.00116 0.00112 0.00101 0.00121 0.00117 0.00107 0.00115 0.00111 0.00100 3.56293 3.05293 3.06539 3.58295 2.85425 2.85871 2.80520 2.82887 2.86594 2.07284 2.07119 2.07324 2.08672 2.09460 2.07599 2.07435 2.07300 1.93737 1.87983 1.63633 2.09402 1.92074 1.94063 1.98085 1.99095 1.99586 2.10545 2.07660 2.01993 2.00356 2.00144 2.08429 2.07899 2.02635 1.84788 1.91487 1.92046 1.93477 1.92667 1.91814 1.84980 1.84613 1.85099 1.96715 1.97196 1.96503 1.55052 -0.77410 -2.75772 -3.08969 -0.99732 1.09318 -1.10047 0.99189 3.08240 1.26263 -2.92819 -0.83769 2.50950 -1.68498 0.42746 -2.69695 -0.02377 0.00479 2.67798 2.74791 0.67231 -1.45733 1.54990 -0.52569 -2.65533 -1.16540 3.04219 0.91255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000017 0.007327 0.002295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.492946e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 3 6 6 6 7 7 8 8 9 9 9 3 4 5 9 6 7 8 7 8 10 11 12 13 14 15 16 17 1.8857 1.6155 1.6221 1.8959 1.5105 1.5128 1.4844 1.497 1.5166 1.0969 1.096 1.0971 1.1042 1.1084 1.0986 1.0977 1.097 -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 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 3 3 3 4 4 5 1 2 2 7 7 8 2 2 6 6 11 3 3 3 6 6 13 1 1 1 15 15 16 1 1 1 1 1 1 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 9 5 9 9 8 8 10 8 10 10 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 111.0176 107.6989 93.7363 119.97 110.0649 111.1935 113.4891 114.0786 114.3471 120.633 118.9748 115.7383 114.7953 114.6684 119.4203 119.1161 116.1051 105.883 109.7097 110.0404 110.8528 110.3839 109.9002 105.9961 105.7765 106.0459 112.7109 112.9838 112.5849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 3 3 3 4 4 4 5 5 5 1 1 1 8 8 10 10 2 2 2 7 7 7 10 10 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 9 9 9 9 9 9 9 9 9 8 8 8 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 15 16 17 15 16 17 15 16 17 6 13 14 11 12 11 12 3 13 14 3 13 14 3 13 88.7151 -44.4694 -158.1181 -177.0726 -57.1818 62.5883 -63.0878 56.803 176.5732 72.3126 -167.7967 -48.0265 143.6982 -96.6279 24.406 -154.5159 -1.3489 0.2817 153.4487 157.3772 38.4562 -83.5571 88.7339 -30.1872 -152.2004 -66.8382 174.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.10539999999997 AuxInfo=1/0/N:9,7,8,6,4,5,2,3,1/E:(5,6)/CRV:5.1,6.1/rA:17SOOO1O1CCCCHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.903372 0.000000 1.633649 3.467554 0.000000 1.448759 5.110013 2.517757 0.000000 1.448785 5.607314 2.517925 2.534497 0.000000 3.934394 1.420270 2.388714 4.497784 4.497972 0.000000 4.574576 1.433475 3.018421 4.925377 5.465372 1.484736 0.000000 2.629330 2.453605 1.419361 3.157110 3.157229 1.513737 2.598825 0.000000 1.774656 5.906925 2.549533 2.617236 2.617382 4.868607 5.167734 3.926323 0.000000 4.467022 2.166517 2.954186 5.259955 4.762743 1.080199 2.220169 2.192361 5.312327 0.000000 5.429420 2.157348 3.832225 5.896494 6.271846 2.213146 1.082223 3.527839 5.806140 2.522402 0.000000 4.240870 2.157680 2.869136 4.386132 5.357088 2.224072 1.082234 2.799727 4.684017 3.113001 1.822614 0.000000 2.857940 2.488146 2.059450 2.847163 3.547984 2.162110 2.904501 1.095951 4.309737 3.039779 3.957674 2.882955 0.000000 2.876817 3.133272 2.064615 3.571399 2.866820 2.142634 3.499695 1.095121 4.321416 2.373373 4.322926 3.854108 1.779277 0.000000 2.355358 6.901161 3.520836 2.904769 2.905174 5.889071 6.220146 4.827989 1.092006 6.335179 6.885604 5.690492 5.106581 5.121922 0.000000 2.365716 5.712924 2.726136 2.808165 3.527403 4.840518 4.820044 4.091174 1.091719 5.410156 5.414271 4.162230 4.365254 4.724935 1.788780 0.000000 2.365774 6.035205 2.726616 3.527328 2.808214 4.841134 5.217079 4.091633 1.091671 5.073485 5.706139 4.902931 4.715673 4.371560 1.788713 1.797745 0.000000 3.3044396 0.7073074 0.6861077 -9.97366 -9.97291 -9.95930 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74094 1.22753 0.97471 1.00700 1.18636 0.29909 1.79714 1.80080 1.80067 0.20920 0.20793 0.20739 0.70913 0.76054 0.75797 0.45111 0.39912 0.24517 1.13260 0.85903 0.97403 0.93472 1.19440 1.00109 1.17320 0.36983 0.24871 0.35964 1.13233 0.85935 0.93291 0.95014 0.97482 1.17317 1.31222 0.21846 0.41895 0.49095 1.13256 0.85903 0.96081 1.01508 1.20300 1.25120 0.94820 0.45209 0.46908 0.25286 1.13256 0.85903 0.96072 1.01407 1.16165 1.11626 1.12494 0.42523 0.36407 0.38591 1.17428 0.81411 0.76830 0.47359 0.82054 0.90293 0.89240 0.03145 0.06173 0.10460 1.17428 0.81426 0.76825 0.57773 0.91503 0.80555 0.92200 0.15842 0.05434 0.15908 1.17432 0.81419 0.75120 0.60836 0.79936 0.84463 0.99035 0.02677 0.09746 0.19751 1.17410 0.81425 0.73453 0.75928 0.95733 0.85551 0.97272 0.19784 0.10894 0.19606 0.52356 0.22591 0.51970 0.25526 0.51832 0.25077 0.51241 0.22872 0.51808 0.23568 0.50167 0.21772 0.50203 0.22061 0.50194 0.21934 0.3773 3.6768 -2.5168 4.4716 -65.4533 -57.4716 -65.4882 -6.1214 -1.6800 -0.6622 -2.6489 5.3328 -2.6838 -6.1214 -1.6800 -0.6622 10.0553 2.4930 -10.9770 19.2247 39.7505 -18.6856 28.1579 1.1048 2.5501 7.8844 -1700.2479 -286.2720 -221.0169 -5.6423 -41.1016 -6.5286 2.1683 18.4466 0.9003 -312.1344 -330.1238 -83.0882 -10.1970 -4.8957 -6.0532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.10539999999997 AuxInfo=1/0/N:9,7,8,6,4,5,2,3,1/E:(5,6)/CRV:5.1,6.1/rA:17SOOO1O1CCCCHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.325420 0.000000 1.885673 3.744568 0.000000 1.615507 6.169331 2.889771 0.000000 1.622073 5.407053 2.836664 2.803405 0.000000 4.026491 1.510462 2.394916 5.064798 4.223162 0.000000 5.126602 1.512804 3.290686 5.955700 5.597418 1.496981 0.000000 2.826749 2.539817 1.484402 3.657739 3.172120 1.516571 2.618113 0.000000 1.895924 6.367898 2.759750 2.882020 2.906755 4.896960 5.822463 4.120349 0.000000 4.181542 2.202442 2.767829 5.472884 4.128925 1.096891 2.243880 2.224400 4.799841 0.000000 5.892290 2.209192 4.046501 6.836344 6.338085 2.248129 1.096016 3.570554 6.325762 2.566729 0.000000 5.199597 2.208530 3.373676 5.750943 5.913585 2.245627 1.097101 2.825007 5.946222 3.170123 1.860933 0.000000 3.360100 2.667961 2.128005 3.720872 3.899337 2.170618 2.750984 1.104239 4.777907 3.124566 3.826757 2.567633 0.000000 2.763665 3.000748 2.135333 3.666372 2.543198 2.167842 3.494383 1.108403 4.288421 2.541195 4.396801 3.830655 1.811385 0.000000 2.439111 7.358460 3.743570 3.089616 3.191950 5.903597 6.889786 5.028754 1.098555 5.776754 7.413654 7.000589 5.648806 5.047125 0.000000 2.435389 6.440110 2.805639 3.036143 3.776081 5.005193 5.674249 4.281034 1.097692 5.054451 6.144729 5.639016 4.777739 4.697555 1.828356 0.000000 2.438778 6.095884 2.866584 3.766840 3.004217 4.589394 5.565589 4.113799 1.096983 4.263632 5.929270 5.875981 4.956039 4.253623 1.830657 1.825709 0.000000 2.9880506 0.6022689 0.5876614 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2579 LenP2D= 8749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.64D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -854.808021229069 -854.808928952182 -0.000907723113 -855.101263582167 -0.292334629985 -855.083671884407 0.017591697760 -855.221024545736 -0.137352661330 -855.247154199527 -0.026129653791 -855.248507566920 -0.001353367393 -855.248781011307 -0.000273444387 -855.248810950651 -0.000029939344 -855.248812183416 -0.000001232765 -855.248790999085 0.000021184331 -855.248790946081 0.000000053004 -855.248791052809 -0.000000106728 -855.248791077775 -0.000000024966 -855.248791082119 -0.000000004344 -855.248791082429 -0.000000000310 -855.248791082438 -0.000000000010 -855.248791082462 -0.000000000023 -855.248791082 18 8.541708375990e+02 -3.210183190627e+03 9.047529531609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22497121. IVT= 59624 IEndB= 59624 NGot= 2818572288 MDV= 2797025375 LenX= 2797025375 LenY= 2797011938 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48446438e-01 1.44656122e+00 -9.90198383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.002652072 0.097771546 -0.041763637 0.050523485 -0.032257529 0.034341027 0.061676174 0.045585810 -0.032532892 -0.011220124 -0.016503867 0.180005633 -0.064119332 -0.136311107 -0.100938303 -0.041978401 -0.000319938 -0.016318597 -0.012938918 0.030925335 -0.008658187 0.018253467 -0.022193675 0.002427538 -0.011038336 0.036837637 -0.013597669 0.008136382 -0.004420724 -0.009536384 0.008657422 0.004312080 -0.004826800 -0.004870146 0.003406574 0.008471875 0.005353455 -0.001269394 0.007012491 -0.002130003 -0.007847542 -0.003449815 -0.004507718 -0.001849447 0.001666880 0.001947531 0.003313959 0.001743783 0.000907134 0.000820283 -0.004046943 0.180005633 0.043170268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.332959517879 -855.333012234643 -0.000052716764 -855.333009206636 0.000003028008 -855.333012648344 -0.000003441708 -855.333012667067 -0.000000018723 -855.333012681948 -0.000000014881 -855.333012696533 -0.000000014585 -855.333012696705 -0.000000000171 -855.333012696761 -0.000000000057 -855.333012696761 0.000000000000 -855.333012697 10 8.523099956334e+02 -3.127843812522e+03 8.653506742918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22492738. IVT= 59624 IEndB= 59624 NGot= 2818572288 MDV= 2797025375 LenX= 2797025375 LenY= 2797011938 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= 6555 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 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 -88.323532 -18.815499 -18.795631 -18.794234 -18.788640 -9.973996 -9.973387 -9.969358 -9.961444 -7.914613 -5.934341 -5.933099 -5.931700 -1.009198 -0.976202 -0.930087 -0.908470 -0.744984 -0.680851 -0.615932 -0.602436 -0.548317 -0.490457 -0.472146 -0.455823 -0.451120 -0.435150 -0.424261 -0.408235 -0.394241 -0.364359 -0.357615 -0.342452 -0.289963 -0.280926 -0.273055 -0.271742 -0.265871 -0.251716 -0.228344 -0.134892 -0.074914 -0.026324 0.002621 0.012264 0.022660 0.071440 0.092164 0.094862 0.105637 0.113943 0.130305 0.136485 0.149713 0.177432 0.202761 0.210824 0.215817 0.227809 0.239008 0.270878 0.286475 0.294497 0.305498 0.342517 0.347550 0.385502 0.399048 0.406776 0.440796 0.492704 0.505315 0.561904 0.604650 0.624645 0.645665 0.667848 0.692393 0.720186 0.753861 0.758404 0.782374 0.787777 0.822346 0.829430 0.863841 0.896171 0.940909 0.986225 1.014544 1.018022 1.039927 1.065878 1.101013 1.132402 1.168373 1.267888 1.344018 1.402349 1.564447 1.644409 5.014379 5.035132 5.088222 7.189521 22.371232 22.484488 22.533470 22.589803 41.372896 41.381469 41.449882 41.465885 191.405558 121.098388 29.118898 29.118907 29.118696 29.118745 15.953782 15.957432 15.958354 15.957671 18.406875 17.469680 17.475079 17.476759 2.579163 2.311093 2.681141 2.876748 1.891442 1.837351 2.016814 2.441465 1.525232 1.756552 1.343749 1.890645 1.566481 1.481055 1.231947 1.926997 1.682896 1.621765 1.788463 1.959422 1.849962 2.311000 2.126103 2.187614 2.325102 2.408096 2.307435 3.377260 3.014573 2.657489 2.776289 2.429781 2.071207 1.271605 1.164891 1.378683 1.750878 1.278690 1.177177 1.334154 1.612514 1.493562 0.994198 1.306992 1.368366 1.367102 1.583537 1.806373 1.434251 1.583912 1.518374 1.929348 2.019369 1.571030 1.928290 2.809615 2.518841 2.816437 2.327092 2.737220 2.553497 2.558050 2.448762 2.640203 2.561623 2.743731 2.654241 2.676571 2.572542 2.747310 2.717741 2.855076 2.937023 2.985457 2.942598 2.908579 2.808987 2.739525 2.790464 2.758815 2.653007 2.730392 2.802278 2.966306 4.745998 4.681333 5.101312 4.967112 13.841849 13.877135 13.810325 29.669478 57.414005 57.395175 57.395937 57.375740 105.857710 105.857590 105.851179 105.847778 495.178370 8.523099956334D+02 PT1408.200S Wed Aug 9 19:48:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O C C C C H H H H H H H H 1.218195 -0.247257 -0.463290 -0.543908 -0.544431 -0.043933 -0.348957 -0.304144 -0.770555 0.250525 0.225043 0.230919 0.258865 0.246245 0.280613 0.277351 0.278718 0.00000 -9.97400 -9.97339 -9.96936 -9.96144 -7.91461 -5.93434 -5.93310 -5.93170 -1.00920 -0.97620 -0.93009 -0.90847 -0.74498 -0.68085 -0.61593 -0.60244 -0.54832 -0.49046 -0.47215 -0.45582 -0.45112 -0.43515 -0.42426 -0.40823 -0.39424 -0.36436 -0.35762 -0.34245 -0.28996 -0.28093 -0.27306 -0.27174 -0.26587 -0.25172 -0.22834 -0.13489 -0.07491 -0.02632 0.00262 0.01226 0.02266 0.07144 0.09216 0.09486 0.10564 0.11394 0.13030 0.13649 0.14971 0.17743 0.20276 0.21082 0.21582 0.22781 0.23901 0.27088 0.28647 0.29450 0.30550 0.34252 0.34755 0.38550 0.39905 0.40678 0.44080 0.49270 0.50531 0.56190 0.60465 0.62465 0.64566 0.66785 0.69239 0.72019 0.75386 0.75840 0.78237 0.78778 0.82235 0.82943 0.86384 0.89617 0.94091 0.98623 1.01454 1.01802 1.03993 1.06588 1.10101 1.13240 1.16837 1.26789 1.34402 1.40235 1.56445 1.64441 5.01438 5.03513 5.08822 7.18952 22.37123 22.48449 22.53347 22.58980 41.37290 41.38147 41.44988 41.46589 191.40556 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 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 -88.32353 -18.81550 -18.79563 -18.79423 -18.78864 -9.97400 -9.97339 -9.96936 -9.96144 -7.91461 -5.93434 -5.93310 -5.93170 -1.00920 -0.97620 -0.93009 -0.90847 -0.74498 -0.68085 -0.61593 -0.60244 -0.54832 -0.49046 -0.47215 -0.45582 -0.45112 -0.43515 -0.42426 -0.40823 -0.39424 -0.36436 -0.35762 -0.34245 -0.28996 -0.28093 -0.27306 -0.27174 -0.26587 -0.25172 -0.22834 -0.13489 -0.07491 -0.02632 0.00262 0.01226 0.02266 0.07144 0.09216 0.09486 0.10564 0.11394 0.13030 0.13649 0.14971 0.17743 0.20276 0.21082 0.21582 0.22781 0.23901 0.27088 0.28647 0.29450 0.30550 0.34252 0.34755 0.38550 0.39905 0.40678 0.44080 0.49270 0.50531 0.56190 0.60465 0.62465 0.64566 0.66785 0.69239 0.72019 0.75386 0.75840 0.78237 0.78778 0.82235 0.82943 0.86384 0.89617 0.94091 0.98623 1.01454 1.01802 1.03993 1.06588 1.10101 1.13240 1.16837 1.26789 1.34402 1.40235 1.56445 1.64441 5.01438 5.03513 5.08822 7.18952 22.37123 22.48449 22.53347 22.58980 41.37290 41.38147 41.44988 41.46589 191.40556 0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 -0.00001 -0.00013 -0.00003 0.02255 -0.00186 -0.00434 0.00013 0.01216 -0.00322 0.00878 0.01929 -0.00423 -0.00416 -0.00237 -0.00394 -0.00074 0.00221 0.00226 -0.00012 -0.00001 -0.00139 0.00290 -0.00120 -0.00045 0.00023 0.00033 0.00084 -0.00012 -0.00004 -0.00102 0.01710 0.01189 0.00087 -0.00116 -0.00286 0.00134 0.00293 -0.00009 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-0.09713 -0.92441 -0.15864 -0.79845 -0.35135 -0.06648 1.13547 -0.46795 1.46581 -0.98029 0.18501 0.02453 -0.47558 0.10641 0.30478 0.17529 -0.05967 -0.09766 -0.03240 -0.05282 0.12802 -0.07011 -0.00062 -0.18604 -0.00773 0.01166 -0.00289 -0.01069 -0.00822 0.00841 -0.01249 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 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74109 1.22731 0.97800 1.00547 1.17513 0.51161 1.79626 1.79687 1.79653 0.21036 0.20903 0.20820 0.67320 0.69878 0.70372 0.52405 0.39984 0.29141 1.13278 0.85891 0.98188 0.96395 1.01162 0.97254 1.31006 0.30931 0.29615 0.45769 1.13270 0.85907 0.96478 0.95949 0.89896 1.06877 1.33650 0.28158 0.39235 0.51972 1.13290 0.85886 0.98480 1.01770 1.11965 1.25295 0.87797 0.44837 0.49795 0.30773 1.13289 0.85887 0.98311 1.02011 1.17913 1.01972 1.05291 0.48498 0.37755 0.40854 1.17444 0.81408 0.76986 0.50023 0.77596 0.83237 0.95141 -0.03073 0.07686 0.14318 1.17442 0.81426 0.76849 0.59675 0.87729 0.74580 0.96942 0.12530 0.07236 0.19571 1.17442 0.81418 0.75305 0.62885 0.79026 0.84033 0.96230 0.03428 0.11736 0.19330 1.17431 0.81424 0.74023 0.79311 0.94640 0.80123 0.94254 0.20302 0.12193 0.19001 0.51508 0.23728 0.51329 0.25876 0.51256 0.26073 0.51159 0.25749 0.50628 0.23650 0.50018 0.21517 0.49928 0.20754 0.50000 0.21307 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O C C C C H H H H H H H H 1.053127 -0.294881 -0.413931 -0.498879 -0.517811 -0.007667 -0.339787 -0.308338 -0.727022 0.247641 0.227946 0.226702 0.230919 0.257221 0.284649 0.293182 0.286930 0.00000 -2.03834265e-01 1.88437501e+00 -7.31107387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5181 4.7896 -1.8583 5.1635 -63.5575 -61.1068 -63.8039 -3.7471 6.6382 -3.2870 -0.7348 1.7159 -0.9812 -3.7471 6.6382 -3.2870 10.2503 9.8021 -6.7104 15.3666 55.6729 -13.6068 35.0842 6.0085 3.0849 3.4541 -1964.3001 -296.4060 -247.8918 43.7880 114.8074 -3.2010 4.5989 69.0983 3.7174 -367.5145 -389.5753 -91.3706 -17.3339 11.4877 -2.7526 0 -855.3330127 4.336E-9 2.853E-5 -0.5462778,1.2757627,-0.7294849,-2.7858435,4.9353138,-2.4437914 C01 [X(C4H8O4S1)] -0.2038343 1.884375 -0.7311074 @ 0.000102318 0.000075260 -0.000023562 -0.000004333 0.000016303 0.000000687 -0.000103323 -0.000021250 0.000023199 -0.000002061 0.000013786 0.000045797 -0.000016286 -0.000041269 -0.000038328 0.000017046 0.000017579 -0.000002554 -0.000007867 -0.000064250 -0.000006587 0.000021363 -0.000016835 0.000002587 0.000015997 -0.000006516 -0.000001472 -0.000012953 0.000000241 -0.000007276 0.000008842 0.000011820 -0.000002096 0.000005290 0.000015126 0.000006978 0.000000661 -0.000003149 0.000004745 -0.000006748 -0.000009788 -0.000000734 -0.000007428 -0.000003267 0.000004454 -0.000003133 0.000009103 0.000000745 -0.000007387 0.000007105 -0.000006584 144.10539999999997 AuxInfo=1/0/N:9,7,8,6,4,5,2,3,1/E:(5,6)/CRV:5.1,6.1/rA:17SOOO1O1CCCCHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000110799 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H8O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.10539999999997 0 1 AuxInfo=1/0/N:9,7,8,6,4,5,2,3,1/E:(5,6)/CRV:5.1,6.1/rA:17SOOO1O1CCCCHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21917.inp" -scrdir="/scratch/" chk=000110799-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 000110799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000112 0.000042 0.100786 0.040031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.074281e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.8501645796 114 260 114 40 40 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.10539999999997 AuxInfo=1/0/N:9,7,8,6,4,5,2,3,1/E:(5,6)/CRV:5.1,6.1/rA:17SOOO1O1CCCCHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.325419 0.000000 1.885673 3.744567 0.000000 1.615507 6.169330 2.889771 0.000000 1.622072 5.407053 2.836664 2.803404 0.000000 4.026490 1.510462 2.394915 5.064797 4.223162 0.000000 5.126601 1.512804 3.290685 5.955699 5.597417 1.496980 0.000000 2.826749 2.539817 1.484401 3.657739 3.172119 1.516571 2.618113 0.000000 1.895924 6.367898 2.759750 2.882020 2.906755 4.896960 5.822462 4.120349 0.000000 4.181541 2.202442 2.767828 5.472883 4.128925 1.096891 2.243880 2.224400 4.799840 0.000000 5.892290 2.209193 4.046501 6.836344 6.338085 2.248129 1.096016 3.570555 6.325762 2.566729 0.000000 5.199597 2.208530 3.373675 5.750942 5.913584 2.245627 1.097100 2.825008 5.946221 3.170123 1.860933 0.000000 3.360100 2.667961 2.128004 3.720871 3.899337 2.170618 2.750984 1.104239 4.777907 3.124566 3.826757 2.567633 0.000000 2.763665 3.000748 2.135333 3.666371 2.543198 2.167842 3.494382 1.108402 4.288421 2.541194 4.396801 3.830655 1.811385 0.000000 2.439111 7.358459 3.743571 3.089617 3.191949 5.903597 6.889785 5.028754 1.098556 5.776753 7.413654 7.000588 5.648806 5.047124 0.000000 2.435389 6.440109 2.805639 3.036144 3.776081 5.005192 5.674249 4.281034 1.097692 5.054450 6.144729 5.639016 4.777739 4.697555 1.828357 0.000000 2.438778 6.095883 2.866584 3.766840 3.004216 4.589394 5.565588 4.113798 1.096983 4.263632 5.929271 5.875980 4.956039 4.253623 1.830657 1.825709 0.000000 C4H8O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.10539999999997 AuxInfo=1/0/N:9,7,8,6,4,5,2,3,1/E:(5,6)/CRV:5.1,6.1/rA:17SOOO1O1CCCCHHHHHHHH/rB:;s1;s1;s1;s2;s2s6;s3s6;s1;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 2.9880509 0.6022690 0.5876615 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= 2775 NPrTT= 13742 LenC2= 2579 LenP2D= 8749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.64D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -854.849582309373 -854.983020103274 -0.133437793900 -854.493407589573 0.489612513701 -854.777623933125 -0.284216343552 -855.279209396514 -0.501585463389 -855.221995943356 0.057213453158 -855.244033329212 -0.022037385856 -855.331080007844 -0.087046678631 -855.332813584724 -0.001733576880 -855.332913535618 -0.000099950894 -855.332939356745 -0.000025821126 -855.332939724412 -0.000000367667 -855.332999794684 -0.000060070272 -855.332999496659 0.000000298026 -855.332999805837 -0.000000309178 -855.332999884057 -0.000000078220 -855.332999895883 -0.000000011826 -855.332999899165 -0.000000003282 -855.332999899212 -0.000000000046 -855.332999899235 -0.000000000024 -855.332999899244 -0.000000000009 -855.332999899 21 8.523101274261e+02 -3.127844173635e+03 8.653508817299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22492242. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22480867. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.48D-15 1.85D-09 XBig12= 2.66D+02 8.71D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.48D-15 1.85D-09 XBig12= 1.72D+02 2.70D+00. 51 vectors produced by pass 2 Test12= 5.48D-15 1.85D-09 XBig12= 6.80D-01 1.55D-01. 51 vectors produced by pass 3 Test12= 5.48D-15 1.85D-09 XBig12= 4.07D-04 2.24D-03. 35 vectors produced by pass 4 Test12= 5.48D-15 1.85D-09 XBig12= 4.90D-08 4.67D-05. 6 vectors produced by pass 5 Test12= 5.48D-15 1.85D-09 XBig12= 3.87D-12 3.10D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.85D-09 XBig12= 4.94D-16 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 248 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.115 0.379 72.862 0.617 1.186 71.805 209.027 15.846 153.590 -14.696 17.894 181.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT353.500S Wed Aug 9 19:51:49 2017 -88.32353 -18.81549 -18.79563 -18.79423 -18.78864 -9.97399 -9.97338 -9.96935 -9.96144 -7.91461 -5.93434 -5.93310 -5.93170 -1.00920 -0.97620 -0.93008 -0.90847 -0.74498 -0.68085 -0.61593 -0.60243 -0.54832 -0.49045 -0.47214 -0.45582 -0.45112 -0.43515 -0.42426 -0.40823 -0.39424 -0.36436 -0.35762 -0.34245 -0.28996 -0.28092 -0.27305 -0.27174 -0.26587 -0.25171 -0.22834 -0.13489 -0.07491 -0.02631 0.00262 0.01227 0.02267 0.07145 0.09216 0.09488 0.10564 0.11395 0.13031 0.13649 0.14972 0.17744 0.20280 0.21083 0.21583 0.22782 0.23903 0.27088 0.28650 0.29450 0.30552 0.34254 0.34758 0.38554 0.39904 0.40678 0.44079 0.49272 0.50534 0.56189 0.60465 0.62465 0.64567 0.66784 0.69240 0.72021 0.75387 0.75844 0.78238 0.78778 0.82235 0.82945 0.86385 0.89618 0.94090 0.98623 1.01455 1.01803 1.03994 1.06589 1.10101 1.13241 1.16837 1.26790 1.34402 1.40233 1.56445 1.64441 5.01438 5.03515 5.08823 7.18953 22.37124 22.48449 22.53348 22.58981 41.37290 41.38147 41.44989 41.46589 191.40556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O C C C C H H H H H H H H 1.053131 -0.294896 -0.413986 -0.498882 -0.517832 -0.007624 -0.339792 -0.308223 -0.726993 0.247638 0.227940 0.226695 0.230915 0.257166 0.284639 0.293168 0.286935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O O O C C C C 1.053131 -0.294896 -0.413986 -0.498882 -0.517832 0.240013 0.114843 0.179859 0.137750 0.00000 -1.93220166e-01 1.98683800e+00 -3.76692098e-01 1.16114963e+02 3.79446503e-01 7.28620040e+01 6.16732324e-01 1.18626501e+00 7.18054204e+01 -3.8965 0.0014 0.0018 0.0030 5.6825 9.9877 26.3665 34.7082 60.5240 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 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 25.7747 34.5643 60.5183 132.8710 151.4039 179.3527 203.5629 226.1497 282.5487 333.9104 352.3756 395.2795 417.4424 527.6342 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