Gaussian 09 GINC-KIMIK2030 CBGUSER 000275709 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.17199999999997 0 1 AuxInfo=1/0/N:5,4,3,11,9,10,7,8,2,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26491.inp" -scrdir="/scratch/" chk=000275709.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275709 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 6 3 4 12 5 13 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.8478 1.7665 1.5279 1.5173 1.1167 1.5255 1.1111 1.111 1.0982 1.0985 1.0993 1.0957 1.0955 1.0982 1.3961 1.3959 1.3991 1.09 1.3995 1.0905 1.3995 1.0885 1.3991 1.0885 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 1 1 1 3 3 4 2 2 2 5 5 13 2 2 2 15 15 16 3 3 3 18 18 19 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 3 4 12 4 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 102.7359 110.681 104.6214 107.552 114.5751 109.0973 110.0423 114.768 108.5472 109.3987 109.1341 109.2922 105.2705 110.9136 112.011 112.4821 107.2849 106.7378 107.1013 111.7767 111.0509 111.6451 107.5306 107.1448 107.4598 119.5151 118.9917 121.4318 119.0983 120.7067 120.1934 119.0966 120.6546 120.2485 120.0838 119.9089 120.007 120.0818 119.891 120.0272 120.2073 119.886 119.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 6 6 2 2 1 1 1 4 4 4 12 12 12 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 1 1 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 4 12 7 8 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 67.8484 -168.2419 -51.2416 83.3462 -99.4615 62.7892 -174.8286 -60.4561 -55.2011 67.1811 -178.4463 -179.0587 -56.6765 57.696 -177.6614 62.4998 -58.2019 -56.2861 -176.125 63.1734 67.066 -52.7729 -173.4746 63.562 -176.3507 -56.442 -58.5025 61.5849 -178.5065 -173.1357 -53.0484 66.8603 177.2556 -2.29 0.134 -179.4117 -177.1594 2.6459 -0.023 179.7823 -0.1073 -179.905 179.4408 -0.357 -0.1149 179.8208 -179.921 0.0146 -0.0284 -179.8953 179.7691 -0.0978 0.1409 -179.9922 -179.7947 0.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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= 4851 NPrTT= 23708 LenC2= 4604 LenP2D= 15516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00390 0.00466 0.00527 0.00598 0.01878 0.02046 0.02089 0.02098 0.02100 0.02103 0.02108 0.02117 0.02129 0.03324 0.03778 0.04641 0.05101 0.05521 0.05614 0.05651 0.05758 0.07847 0.08925 0.12427 0.13939 0.15710 0.15893 0.15999 0.16000 0.16000 0.16001 0.16008 0.16017 0.16069 0.16211 0.16965 0.17592 0.19958 0.21870 0.22004 0.22467 0.22850 0.23736 0.26166 0.28402 0.30152 0.30518 0.31751 0.31900 0.32509 0.32588 0.33799 0.33862 0.34024 0.34124 0.34187 0.34566 0.34787 0.34914 0.34979 0.34990 0.35092 0.41678 0.42037 0.45656 0.45731 0.46276 0.48604 RFO step: Lambda=-5.79676394D-08. 1 2 0.00143220 0.00000091 0.00000050 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.65698 3.48727 2.91787 2.90700 2.08939 2.91583 2.09998 2.09224 2.09146 2.08606 2.08705 2.08813 2.08837 2.08850 2.67676 2.67490 2.67182 2.07053 2.67407 2.06920 2.67451 2.07090 2.67229 2.07081 2.07074 1.74612 1.94802 1.85998 1.82104 2.00186 1.90497 1.91913 2.01245 1.87234 1.89341 1.91077 1.91252 1.85570 1.91635 1.93984 1.94809 1.89091 1.88141 1.88531 1.95180 1.92812 1.92894 1.87809 1.88642 1.88836 2.10322 2.08642 2.09297 2.09373 2.08815 2.10116 2.09358 2.08404 2.10556 2.09769 2.08909 2.09631 2.09777 2.08878 2.09662 2.09048 2.09617 2.09653 1.17506 -2.91025 -0.87983 1.24265 -1.93523 1.14987 -2.99998 -1.00197 -0.96758 1.16575 -3.11942 -3.12960 -0.99626 1.00175 -3.11213 1.07918 -1.02685 -0.94716 -3.03903 1.13812 1.20730 -0.88457 -2.99060 1.12299 -3.06884 -0.97948 -0.98963 1.10173 -3.09209 -3.01851 -0.92715 1.16221 3.11906 -0.00441 0.01389 -3.10958 -3.10650 0.03684 -0.00098 -3.14082 -0.01523 3.14069 3.10811 -0.01915 -0.01066 3.13750 3.12916 -0.00587 0.00361 -3.13302 3.13082 -0.00581 0.00935 -3.13721 -3.13884 -0.00221 -0.00006 0.00003 0.00008 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00001 0.00009 0.00015 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00005 0.00004 0.00002 0.00004 0.00012 -0.00004 0.00004 -0.00003 0.00005 0.00004 0.00001 0.00003 0.00002 0.00002 0.00018 -0.00002 0.00006 0.00029 -0.00007 -0.00012 -0.00010 -0.00001 -0.00004 -0.00014 0.00007 0.00001 0.00013 -0.00008 -0.00006 -0.00002 0.00006 0.00008 0.00002 0.00000 -0.00005 -0.00001 0.00002 -0.00002 0.00005 0.00021 -0.00003 -0.00019 0.00011 -0.00005 -0.00007 0.00010 -0.00006 -0.00005 0.00002 -0.00006 0.00004 0.00001 -0.00005 0.00004 -0.00007 0.00003 0.00004 0.00030 0.00023 0.00028 0.00022 0.00013 0.00010 0.00016 0.00021 0.00010 0.00016 0.00021 0.00038 0.00043 0.00049 -0.00008 -0.00007 -0.00004 -0.00011 -0.00010 -0.00007 -0.00040 -0.00039 -0.00036 -0.00050 -0.00050 -0.00047 -0.00049 -0.00049 -0.00046 -0.00069 -0.00069 -0.00066 -0.00016 -0.00017 -0.00008 -0.00009 0.00021 0.00031 0.00013 0.00023 -0.00002 -0.00004 -0.00001 -0.00003 -0.00008 -0.00012 -0.00018 -0.00022 0.00007 0.00011 0.00009 0.00013 -0.00002 -0.00006 0.00002 -0.00002 -0.00010 0.00010 0.00022 0.00009 0.00001 -0.00001 -0.00004 -0.00001 -0.00007 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 -0.00006 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00022 -0.00006 0.00011 -0.00003 0.00005 0.00003 -0.00012 -0.00005 0.00005 -0.00002 0.00006 -0.00010 0.00009 -0.00019 -0.00007 -0.00005 0.00013 0.00011 0.00010 -0.00003 0.00000 -0.00004 -0.00003 0.00008 0.00003 0.00005 -0.00011 0.00005 -0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00004 0.00002 -0.00007 0.00005 0.00003 -0.00007 0.00004 -0.00003 0.00000 0.00002 0.00098 0.00108 0.00098 -0.00175 -0.00196 -0.00004 0.00004 0.00015 -0.00018 -0.00010 0.00001 -0.00009 -0.00001 0.00010 0.00021 0.00023 0.00019 0.00026 0.00027 0.00024 0.00025 0.00027 0.00023 -0.00028 -0.00035 -0.00034 -0.00035 -0.00042 -0.00041 -0.00043 -0.00050 -0.00049 -0.00018 -0.00014 0.00004 0.00008 0.00020 0.00015 -0.00002 -0.00007 -0.00006 -0.00006 -0.00010 -0.00010 0.00001 0.00001 0.00006 0.00006 0.00005 0.00001 0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00043 0.00011 0.00031 0.00023 -0.00001 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00011 -0.00006 0.00005 -0.00008 0.00004 0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00004 -0.00008 0.00017 0.00026 -0.00002 -0.00008 -0.00022 -0.00006 0.00001 -0.00017 0.00013 -0.00009 0.00021 -0.00027 -0.00013 -0.00007 0.00019 0.00019 0.00012 -0.00003 -0.00005 -0.00005 -0.00001 0.00006 0.00008 0.00027 -0.00014 -0.00014 0.00008 -0.00001 -0.00007 0.00007 -0.00006 -0.00001 0.00005 -0.00013 0.00009 0.00004 -0.00012 0.00008 -0.00010 0.00003 0.00006 0.00128 0.00131 0.00126 -0.00153 -0.00183 0.00007 0.00020 0.00036 -0.00007 0.00005 0.00022 0.00029 0.00042 0.00059 0.00014 0.00016 0.00015 0.00015 0.00018 0.00017 -0.00015 -0.00012 -0.00013 -0.00078 -0.00085 -0.00081 -0.00084 -0.00091 -0.00087 -0.00112 -0.00118 -0.00114 -0.00034 -0.00031 -0.00004 -0.00001 0.00041 0.00046 0.00011 0.00017 -0.00008 -0.00010 -0.00011 -0.00013 -0.00007 -0.00011 -0.00013 -0.00016 0.00012 0.00012 0.00014 0.00014 -0.00004 -0.00004 -0.00001 -0.00001 3.65655 3.48738 2.91817 2.90723 2.08939 2.91583 2.09993 2.09223 2.09143 2.08606 2.08702 2.08815 2.08838 2.08851 2.67674 2.67501 2.67176 2.07058 2.67399 2.06924 2.67452 2.07091 2.67233 2.07082 2.07073 1.74609 1.94794 1.86015 1.82130 2.00184 1.90488 1.91891 2.01239 1.87234 1.89324 1.91089 1.91243 1.85591 1.91608 1.93971 1.94802 1.89109 1.88161 1.88542 1.95177 1.92807 1.92890 1.87808 1.88648 1.88845 2.10349 2.08628 2.09283 2.09381 2.08814 2.10109 2.09365 2.08398 2.10555 2.09774 2.08896 2.09640 2.09781 2.08866 2.09670 2.09039 2.09620 2.09659 1.17633 -2.90893 -0.87857 1.24112 -1.93706 1.14994 -2.99978 -1.00161 -0.96766 1.16581 -3.11921 -3.12931 -0.99584 1.00233 -3.11199 1.07935 -1.02669 -0.94701 -3.03886 1.13829 1.20716 -0.88469 -2.99073 1.12221 -3.06969 -0.98029 -0.99047 1.10082 -3.09296 -3.01963 -0.92834 1.16106 3.11872 -0.00472 0.01385 -3.10959 -3.10610 0.03730 -0.00086 -3.14066 -0.01531 3.14059 3.10800 -0.01928 -0.01074 3.13739 3.12903 -0.00603 0.00373 -3.13290 3.13095 -0.00568 0.00931 -3.13725 -3.13885 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.006097 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.887117e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 6 3 4 12 5 13 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.9352 1.8454 1.5441 1.5383 1.1057 1.543 1.1113 1.1072 1.1068 1.1039 1.1044 1.105 1.1051 1.1052 1.4165 1.4155 1.4139 1.0957 1.4151 1.095 1.4153 1.0959 1.4141 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 1 1 1 3 3 4 2 2 2 5 5 13 2 2 2 15 15 16 3 3 3 18 18 19 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 3 4 12 4 12 12 5 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 100.0455 111.6131 106.5691 104.3381 114.6983 109.1465 109.9578 115.305 107.277 108.4841 109.479 109.5794 106.324 109.7987 111.1447 111.6175 108.3409 107.797 108.02 111.8298 110.4732 110.5204 107.6065 108.0839 108.1953 120.5057 119.5432 119.9185 119.962 119.642 120.3878 119.9535 119.4069 120.6395 120.1888 119.6961 120.11 120.1935 119.6781 120.1274 119.7759 120.1014 120.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 6 2 2 1 1 1 4 4 4 12 12 12 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 1 1 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 4 12 7 8 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 67.3258 -166.745 -50.4103 71.1984 -110.8804 65.8827 -171.886 -57.4087 -55.4385 66.7928 -178.7299 -179.3128 -57.0815 57.3958 -178.3117 61.8327 -58.834 -54.2681 -174.1237 65.2096 69.1735 -50.6822 -171.3488 64.3424 -175.8316 -56.12 -56.7014 63.1246 -177.1639 -172.948 -53.122 66.5896 178.7092 -0.2527 0.7958 -178.1661 -177.9896 2.1106 -0.056 -179.9558 -0.8726 179.9485 178.0814 -1.0975 -0.611 179.7654 179.2875 -0.3361 0.207 -179.5086 179.3825 -0.3331 0.5357 -179.7487 -179.8424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:5,4,3,11,9,10,7,8,2,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.847844 0.000000 2.782641 1.527875 0.000000 2.670596 1.517265 2.562167 0.000000 3.266105 2.571888 1.525529 3.077318 0.000000 1.766458 2.823847 3.296306 4.116185 4.045793 0.000000 2.738527 3.522243 4.213293 4.762534 5.231511 1.396132 0.000000 2.731167 3.686160 3.605392 5.031042 4.039818 1.395923 2.435245 0.000000 4.036761 4.749163 5.180005 6.082263 6.198320 2.409684 1.399116 2.804664 0.000000 4.032045 4.872625 4.702310 6.294867 5.236894 2.409797 2.804706 1.399480 2.426132 0.000000 4.545055 5.310524 5.384947 6.740711 6.199625 2.779583 2.424655 2.424627 1.399452 1.399085 0.000000 2.430276 1.116735 2.167479 2.170384 3.516863 2.903641 3.151697 3.931450 4.304897 4.903746 5.056304 0.000000 3.761157 2.156146 1.111112 2.863196 2.161714 4.228388 4.951698 4.567393 5.849198 5.530664 6.101665 2.459555 0.000000 2.966487 2.167104 1.111007 3.504741 2.163678 2.837626 3.716649 2.882302 4.451622 3.787503 4.480333 2.479432 1.766113 0.000000 3.682225 2.167419 2.806452 1.098198 3.366165 4.965421 5.535585 5.821737 6.789330 7.024917 7.444257 2.562712 2.667722 3.824182 0.000000 2.879338 2.181335 3.516793 1.098532 4.111670 4.351796 4.767615 5.463077 6.136828 6.690158 6.974356 2.487777 3.831575 4.335630 1.769100 0.000000 2.845062 2.187744 2.882561 1.099315 2.817266 4.474246 5.339564 5.215666 6.665268 6.567549 7.190926 3.103861 3.326164 3.872710 1.763491 1.767910 0.000000 3.738313 2.884242 2.183595 2.815139 1.095716 4.845363 5.982534 5.007650 7.062124 6.262120 7.181112 3.878693 2.508753 3.088601 2.930330 3.863587 2.323065 0.000000 4.211644 3.514251 2.174368 4.103706 1.095477 4.699767 5.886607 4.414859 6.684509 5.440031 6.492021 4.330743 2.517713 2.466187 4.243021 5.162862 3.863083 1.767422 0.000000 2.836238 2.830123 2.183871 3.377646 1.098228 3.648920 4.968608 3.525853 5.938639 4.802693 5.869177 3.849349 3.090711 2.565082 3.950670 4.265543 2.944008 1.765265 1.768647 0.000000 2.886451 3.502664 4.510043 4.512287 5.623041 2.165979 1.090000 3.422783 2.163231 3.894675 3.413456 2.954027 5.144283 4.229844 5.258777 4.292265 5.203906 6.223515 6.395355 5.437739 0.000000 2.873479 3.786880 3.445028 5.000055 3.460363 2.165630 3.422915 1.090469 3.895129 2.164534 3.414203 4.301330 4.463334 2.843555 5.777758 5.570624 4.973483 4.435907 3.734866 2.792018 4.322891 0.000000 4.896868 5.504717 6.038797 6.767880 7.159557 3.398394 2.158940 3.893137 1.088478 3.411775 2.160288 4.898473 6.608207 5.342533 7.423950 6.706067 7.442059 7.985473 7.662992 6.956015 2.490046 4.983601 0.000000 4.889659 5.692737 5.298673 7.104393 5.632386 3.398341 3.893175 2.159073 3.411968 1.088475 2.160171 5.812611 6.101054 4.338029 7.803124 7.587716 7.285656 6.695194 5.649082 5.167861 4.983136 2.491248 4.309775 0.000000 5.633747 6.351374 6.349571 7.798300 7.162129 3.868407 3.410243 3.410420 2.159284 2.159173 1.088824 6.040969 7.002064 5.385077 8.466583 8.030583 8.266643 8.172455 7.363542 6.851304 4.311510 4.312642 2.486342 2.486643 0.000000 1.8928477 0.5782148 0.5080902 -9.90707 -9.90699 -9.90659 -9.89140 -9.88474 -9.87279 -7.66531 -5.68862 -5.68323 -5.67382 -0.79468 -0.75332 -0.70253 -0.68398 -0.66018 -0.62419 -0.57574 -0.55306 -0.53452 -0.49362 -0.46092 -0.42198 -0.41287 -0.40946 -0.39697 -0.38550 -0.38025 -0.35210 -0.34018 -0.33851 -0.33444 -0.31382 -0.30953 -0.29531 -0.29259 -0.28281 -0.26780 -0.23278 -0.22317 -0.18382 -0.04524 -0.04012 0.04207 0.05681 0.09066 0.09576 0.10853 0.12131 0.12233 0.12582 0.13355 0.13894 0.14678 0.15071 0.16663 0.17111 0.17948 0.18347 0.18796 0.20647 0.21251 0.22011 0.22550 0.23617 0.24910 0.25945 0.26977 0.28628 0.29877 0.30305 0.31459 0.32081 0.32705 0.34245 0.35383 0.35945 0.36438 0.36782 0.37383 0.39591 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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 -88.06081 -9.92544 -9.92474 -9.90760 -9.90735 -9.90707 -9.90699 -9.90659 -9.89140 -9.88474 -9.87279 -7.66531 -5.68862 -5.68323 -5.67382 -0.79468 -0.75332 -0.70253 -0.68398 -0.66018 -0.62419 -0.57574 -0.55306 -0.53452 -0.49362 -0.46092 -0.42198 -0.41287 -0.40946 -0.39697 -0.38550 -0.38025 -0.35210 -0.34018 -0.33851 -0.33444 -0.31382 -0.30953 -0.29531 -0.29259 -0.28281 -0.26780 -0.23278 -0.22317 -0.18382 -0.04524 -0.04012 0.04207 0.05681 0.09066 0.09576 0.10853 0.12131 0.12233 0.12582 0.13355 0.13894 0.14678 0.15071 0.16663 0.17111 0.17948 0.18347 0.18796 0.20647 0.21251 0.22011 0.22550 0.23617 0.24910 0.25945 0.26977 0.28628 0.29877 0.30305 0.31459 0.32081 0.32705 0.34245 0.35383 0.35945 0.36438 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3.868641 5.262979 4.365426 1.415494 2.451553 0.000000 4.157176 4.725410 5.093453 6.110240 6.225965 2.450680 1.413865 2.828654 0.000000 4.148220 5.046260 4.911508 6.501541 5.516888 2.450756 2.828524 1.415058 2.447566 0.000000 4.678004 5.392627 5.441026 6.863417 6.346784 2.833033 2.452447 2.452523 1.415289 1.414117 0.000000 2.455035 1.105660 2.174054 2.179450 3.540651 2.893752 2.984842 4.057893 4.178538 5.007007 5.057346 0.000000 3.851613 2.153659 1.111263 2.871430 2.181578 4.261254 4.760459 4.814198 5.659456 5.715872 6.089488 2.452618 0.000000 3.017511 2.166553 1.107166 3.525753 2.179820 2.853195 3.558367 3.119589 4.320075 3.978428 4.503646 2.471629 1.775486 0.000000 3.802968 2.178225 2.809145 1.106750 3.379872 5.056639 5.476979 6.048203 6.731096 7.209753 7.506879 2.577142 2.644518 3.820568 0.000000 2.981533 2.193201 3.544924 1.103897 4.172971 4.460511 4.805411 5.649608 6.184111 6.862951 7.091743 2.477566 3.827507 4.347175 1.792310 0.000000 2.959513 2.199537 2.919627 1.104418 2.876585 4.615461 5.403142 5.460296 6.745585 6.795877 7.351829 3.104588 3.353567 3.895487 1.786568 1.786792 0.000000 3.913809 2.931402 2.206772 2.876042 1.104993 5.016587 6.019199 5.341763 7.107185 6.552636 7.343097 3.913198 2.524453 3.109563 2.948789 3.940876 2.405514 0.000000 4.347255 3.550889 2.189739 4.162636 1.105119 4.821497 5.855607 4.736873 6.660221 5.713931 6.602231 4.353170 2.545436 2.481199 4.262878 5.228808 3.938824 1.783546 0.000000 2.957603 2.849419 2.190390 3.417659 1.105185 3.816796 5.057790 3.842949 6.057276 5.095319 6.076657 3.855356 3.103145 2.568677 3.961172 4.322220 2.983973 1.789023 1.790385 0.000000 2.964533 3.348903 4.303134 4.432928 5.547447 2.177634 1.095676 3.441860 2.183297 3.923893 3.447078 2.653012 4.824904 3.983879 5.089399 4.255827 5.190948 6.168905 6.275745 5.457928 0.000000 2.936616 4.065247 3.862289 5.304225 3.953328 2.173625 3.439916 1.094973 3.923573 2.186473 3.448146 4.503240 4.891587 3.240100 6.111032 5.799452 5.282928 4.919573 4.261031 3.240825 4.340210 0.000000 5.015949 5.423411 5.874240 6.733971 7.120928 3.441867 2.176031 3.924508 1.095872 3.441924 2.181767 4.705071 6.307015 5.142136 7.278377 6.705099 7.473618 7.958103 7.561509 7.034587 2.511083 5.019420 0.000000 5.002316 5.912153 5.587802 7.354096 5.988306 3.441625 3.924334 2.176869 3.442201 1.095824 2.180859 5.969095 6.391867 4.621496 8.048855 7.789460 7.552063 7.057905 6.025390 5.512186 5.019645 2.515692 4.350005 0.000000 5.773733 6.433414 6.401645 7.917602 7.305845 3.928821 3.445193 3.445589 2.181605 2.180771 1.095788 6.044701 6.979487 5.411982 8.518774 8.145926 8.427535 8.327938 7.467961 7.062788 4.352954 4.355139 2.514624 2.514053 0.000000 1.7813493 0.5433696 0.4954250 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= 144 144 144 144 145 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 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= 4851 NPrTT= 23708 LenC2= 4578 LenP2D= 15344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.14D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.633053544926 -786.711133689087 -0.078080144161 -786.880310646442 -0.169176957354 -786.879521885567 0.000788760874 -786.885227640339 -0.005705754771 -786.886201728624 -0.000974088285 -786.886220149796 -0.000018421172 -786.886222876799 -0.000002727003 -786.886317134192 -0.000094257392 -786.886317317384 -0.000000183192 -786.886317266766 0.000000050617 -786.886317355151 -0.000000088384 -786.886317358868 -0.000000003717 -786.886317358930 -0.000000000063 -786.886317358954 -0.000000000024 -786.886317358953 0.000000000001 -786.886317359 16 7.842478349157e+02 -3.220311827229e+03 9.631095972097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04501489e-01 -1.01076302e-01 7.24332735e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014712016 0.008946565 -0.035460851 0.000169097 0.005600872 0.017528077 -0.002873827 -0.005065063 0.012576462 0.013175648 0.004608023 0.000189430 0.002142063 -0.004682553 -0.003681889 -0.002213282 -0.000801592 0.001874806 -0.004612385 0.008378146 0.004196560 -0.003940807 -0.010026294 -0.000469406 -0.004823664 0.008183754 0.004402029 -0.004587733 -0.009351580 -0.000375269 -0.010324247 -0.001678666 0.003689787 0.002022802 -0.003560436 -0.004568945 0.000427116 0.001074189 -0.000160547 0.001137299 0.001833296 -0.001048952 0.002893985 -0.000581356 0.005120497 -0.001902178 0.003547860 -0.001048629 -0.000387631 -0.002720180 -0.002910408 0.006165741 0.000411536 -0.000502500 -0.000181445 -0.005308965 0.003732785 -0.002877549 0.001071329 -0.003480009 0.002737182 0.002332945 -0.001223820 0.002667065 -0.000979596 -0.001540907 -0.002701460 0.003906714 0.001727072 -0.002217526 -0.004533915 -0.000042175 -0.004606281 -0.000605032 0.001476801 0.035460851 0.006542285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.895124507238 -786.895143499082 -0.000018991844 -786.895143476581 0.000000022501 -786.895143597366 -0.000000120786 -786.895143609195 -0.000000011828 -786.895143611834 -0.000000002639 -786.895143611878 -0.000000000044 -786.895143611887 -0.000000000009 -786.895143611892 -0.000000000005 -786.895143612 9 7.836025274263e+02 -3.190813560511e+03 9.487533851725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -88.068207 -9.933790 -9.931819 -9.912064 -9.911607 -9.911530 -9.911132 -9.910556 -9.894602 -9.889912 -9.877447 -7.669309 -5.692694 -5.687993 -5.678185 -0.783087 -0.739492 -0.693837 -0.678909 -0.655441 -0.619969 -0.574233 -0.549190 -0.531432 -0.491128 -0.459592 -0.415585 -0.409415 -0.403888 -0.397903 -0.379734 -0.377636 -0.348734 -0.343205 -0.336597 -0.332043 -0.311170 -0.307264 -0.294929 -0.292832 -0.284285 -0.266282 -0.230547 -0.225637 -0.185484 -0.048551 -0.042539 0.018923 0.033241 0.085926 0.094657 0.101980 0.116022 0.119965 0.122934 0.129946 0.134970 0.143297 0.146368 0.162074 0.168416 0.177542 0.179780 0.185332 0.199198 0.207832 0.213731 0.219876 0.231643 0.249741 0.254408 0.266487 0.282608 0.290878 0.300501 0.305796 0.312689 0.328988 0.346194 0.348573 0.350421 0.361608 0.365229 0.366934 0.390269 0.400596 0.406070 0.412172 0.420306 0.428285 0.441528 0.447159 0.453069 0.458207 0.486993 0.508208 0.511912 0.546690 0.591171 0.596442 0.617237 0.621511 0.635214 0.672888 0.682956 0.753911 0.768811 0.839148 0.847227 0.895978 0.912993 0.915397 0.935942 0.962702 1.002478 1.016619 1.046991 1.063485 1.080662 1.103399 1.111148 1.125307 1.131657 1.146446 1.158569 1.227261 1.240325 1.288415 1.299009 1.343077 1.482712 5.172267 5.199662 5.278116 7.482820 22.291994 22.484511 22.526093 22.547624 22.600777 22.634329 22.643533 22.657265 22.665202 22.768206 191.732527 121.096124 15.956299 15.959814 15.956094 15.955182 15.956258 15.956334 15.955358 15.958525 15.956906 15.957723 18.392665 17.452659 17.460225 17.472889 1.512039 1.478381 1.648036 1.610403 1.436653 1.874614 1.406582 1.460006 1.531281 1.392327 1.140850 1.061215 1.163441 1.316285 1.145570 1.128556 1.177929 1.065090 1.359584 1.058621 1.021847 1.158693 1.351264 1.490690 1.230797 1.261444 1.513986 1.136515 1.361689 1.863821 1.452427 1.377972 1.867366 2.199196 1.290038 1.042743 1.475014 1.222582 1.112083 1.099394 1.147261 1.132384 1.071884 1.169286 1.130309 1.274783 1.116023 1.012379 1.305972 1.105487 1.207801 1.099699 1.025225 1.205331 1.168002 1.294769 1.229806 1.361672 1.383240 1.380853 1.431353 1.475661 1.343424 1.491280 1.557827 1.732191 1.803650 1.588655 1.494810 1.684660 1.708970 1.698585 2.121940 1.795333 2.057535 2.379917 1.981436 1.981258 2.113047 1.796422 2.122674 1.900218 2.248600 2.394794 2.188084 2.998989 2.548280 1.814503 2.536406 2.393988 2.760919 2.665500 2.591578 2.565274 2.993027 3.077160 2.907330 2.985812 3.023791 3.223391 3.062617 3.042430 2.772033 2.574427 2.788506 2.691606 2.577665 2.665999 2.754058 2.558771 2.647226 2.678246 2.706036 2.640225 2.706162 2.912750 13.891141 13.836966 13.876024 29.759313 57.407210 57.415916 57.406833 57.406616 57.402549 57.387549 57.389045 57.392175 57.379355 57.381114 495.263046 7.836025274263D+02 PT907.300S 2018-03-20T04:20:44.000+01:00 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 C C C C C C C C C C H H H H H H H H H H H H H H 0.208685 -0.404301 -0.323437 -0.708284 -0.696820 -0.188192 -0.252364 -0.257376 -0.214627 -0.220800 -0.234811 0.276060 0.204401 0.231297 0.219481 0.238818 0.237342 0.221912 0.215344 0.231131 0.257291 0.258787 0.233146 0.233882 0.233435 0.00000 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0.16042 -0.12266 0.08729 -0.22504 0.60215 -0.14525 -0.45844 -0.77491 -0.30082 -0.10722 0.06181 0.09913 0.04995 -0.12270 0.00724 0.05179 -0.37217 0.00097 -0.14355 -0.06388 -0.56214 0.47305 1.09983 -0.12377 -0.30329 0.03643 -0.15480 -0.44748 -0.12102 0.06096 0.45257 0.07635 0.12500 2.63455 0.17358 -0.34770 1.14381 -0.51904 0.16294 -0.01908 -0.36026 0.26281 0.19021 0.01461 0.28809 0.03711 -0.29112 -0.41758 0.10294 -0.31692 2.79209 -0.17786 0.81946 0.59019 -2.50979 0.23819 0.66521 0.03777 0.40913 0.69080 0.46514 -0.00584 0.29487 -0.99092 0.45943 -0.49903 -0.53944 -0.03051 0.76246 -0.55396 -0.10299 -0.37234 -1.77175 -0.70015 1.53023 0.22447 0.36007 0.30125 3.31419 -0.44636 -0.04360 0.09782 -2.27152 -0.03962 0.01014 0.02793 -0.07328 -0.09429 0.03942 -0.12839 -0.00182 0.01221 -0.01394 -0.00609 -0.00719 0.00857 -0.04185 -0.01355 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.22734 0.97801 1.00791 1.06796 0.88942 1.78844 1.81207 1.79464 0.21256 0.20901 0.21229 0.57092 0.87145 0.64119 0.31091 0.95454 0.55765 1.17449 0.81408 0.71946 0.71719 0.84461 0.90550 0.80028 0.10656 0.15876 0.12573 1.17432 0.81426 0.72564 0.59858 0.91958 0.84907 0.88052 0.16967 0.04310 0.14132 1.17424 0.81435 0.72353 0.69605 0.86438 0.92388 0.92202 0.12939 0.22039 0.22392 1.17424 0.81441 0.72420 0.68287 0.90903 0.88350 0.91279 0.21007 0.16916 0.20357 1.17446 0.81403 0.74336 0.60797 0.83798 0.91209 0.80883 0.05459 0.04258 0.16651 1.17442 0.81407 0.75644 0.51978 0.88975 0.91521 0.79734 0.03099 0.18037 0.15614 1.17443 0.81407 0.75709 0.52926 0.89336 0.90537 0.80175 0.01741 0.14159 0.23016 1.17443 0.81416 0.75714 0.51570 0.88885 0.91096 0.80104 0.04362 0.09124 0.21976 1.17443 0.81417 0.75747 0.51246 0.89033 0.91552 0.79469 0.05328 0.12935 0.17034 1.17443 0.81419 0.75641 0.52838 0.90996 0.89195 0.79866 0.16112 0.00041 0.19785 0.51502 0.21667 0.51168 0.28874 0.51284 0.25584 0.50822 0.27678 0.50921 0.25667 0.50960 0.25567 0.51244 0.27055 0.51100 0.27655 0.50764 0.26305 0.51422 0.23783 0.51374 0.23372 0.51559 0.25599 0.51551 0.25528 0.51558 0.25458 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 C C C C C C C C C C H H H H H H H H H H H H H H 0.152644 -0.366675 -0.316067 -0.692164 -0.683840 -0.162401 -0.234507 -0.264496 -0.216903 -0.212034 -0.233346 0.268313 0.199580 0.231321 0.215002 0.234113 0.234727 0.217008 0.212449 0.229317 0.247950 0.252539 0.228424 0.229212 0.229835 0.00000 -4.74652521e-02 -6.47163634e-02 7.81183547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1206 -0.1645 1.9856 1.9960 -66.7597 -70.8361 -78.6109 1.6800 -0.1134 3.6458 5.3092 1.2328 -6.5420 1.6800 -0.1134 3.6458 -55.8208 -3.7321 22.9324 -24.1647 -2.7566 21.1528 -13.8756 -3.5412 9.2770 -4.8353 -2293.6108 -601.8763 -373.7440 70.6587 -21.0235 50.6934 28.1801 37.1299 19.9791 -490.9676 -467.2910 -165.5056 21.1018 7.3080 9.7310 0 -786.8951436 4.726E-9 2.939E-5 3.9472493,0.9165772,-4.8638265,1.2490089,-0.0842935,2.7105918 C01 [X(C10H14S1)] -0.0474653 -0.0647164 0.7811835 @ 0.000067343 -0.000016169 0.000020713 -0.000098089 0.000046184 -0.000084719 0.000008995 -0.000071256 0.000080286 0.000106484 0.000037187 -0.000015225 -0.000003901 -0.000010889 -0.000014760 0.000008387 0.000051737 0.000034858 -0.000037263 -0.000028294 0.000005391 -0.000054083 -0.000021457 0.000004751 0.000012554 -0.000007251 -0.000016726 0.000030996 0.000010163 -0.000014467 -0.000018282 0.000006483 0.000002140 0.000015788 0.000000516 0.000010417 -0.000006974 0.000000129 -0.000011506 -0.000005793 -0.000001379 -0.000021530 -0.000028561 -0.000012996 0.000015806 -0.000013508 -0.000002468 0.000007057 -0.000014756 -0.000001717 0.000008422 -0.000000951 0.000000410 0.000006471 0.000002863 -0.000000085 0.000009414 -0.000008320 0.000005241 0.000002943 0.000008059 0.000010403 0.000003449 0.000010176 -0.000003651 -0.000006140 0.000010422 0.000007968 -0.000001569 0.000007252 -0.000003117 -0.000014848 0.000001163 0.000004308 -0.000010629 152.17199999999997 AuxInfo=1/0/N:5,4,3,11,9,10,7,8,2,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000275709 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:5,4,3,11,9,10,7,8,2,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27009.inp" -scrdir="/scratch/" chk=000275709-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 000275709 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000400 0.000093 0.089457 0.034321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.330259e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.5625247549 146 332 146 45 45 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 0 152.17199999999997 AuxInfo=1/0/N:5,4,3,11,9,10,7,8,2,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.935191 0.000000 2.886233 1.544068 0.000000 2.794504 1.538317 2.595288 0.000000 3.411332 2.608006 1.542992 3.128739 0.000000 1.845385 2.897629 3.367002 4.237759 4.192255 0.000000 2.840011 3.470290 4.109313 4.777398 5.243644 1.416478 0.000000 2.825783 3.888415 3.868641 5.262979 4.365425 1.415494 2.451553 0.000000 4.157177 4.725410 5.093453 6.110241 6.225965 2.450681 1.413866 2.828654 0.000000 4.148220 5.046259 4.911508 6.501542 5.516888 2.450756 2.828524 1.415058 2.447566 0.000000 4.678004 5.392626 5.441026 6.863417 6.346784 2.833034 2.452446 2.452523 1.415289 1.414117 0.000000 2.455035 1.105660 2.174054 2.179450 3.540651 2.893752 2.984842 4.057893 4.178538 5.007007 5.057346 0.000000 3.851613 2.153659 1.111263 2.871430 2.181578 4.261254 4.760460 4.814198 5.659456 5.715872 6.089487 2.452617 0.000000 3.017511 2.166554 1.107166 3.525754 2.179820 2.853195 3.558367 3.119589 4.320076 3.978427 4.503646 2.471629 1.775486 0.000000 3.802968 2.178225 2.809146 1.106750 3.379872 5.056639 5.476979 6.048203 6.731097 7.209753 7.506878 2.577142 2.644517 3.820568 0.000000 2.981533 2.193201 3.544924 1.103897 4.172971 4.460511 4.805411 5.649608 6.184111 6.862951 7.091743 2.477565 3.827507 4.347176 1.792310 0.000000 2.959513 2.199537 2.919627 1.104418 2.876585 4.615461 5.403142 5.460296 6.745586 6.795877 7.351829 3.104588 3.353567 3.895487 1.786569 1.786792 0.000000 3.913809 2.931403 2.206772 2.876042 1.104994 5.016587 6.019199 5.341763 7.107186 6.552636 7.343098 3.913198 2.524453 3.109563 2.948790 3.940876 2.405514 0.000000 4.347255 3.550889 2.189739 4.162637 1.105119 4.821497 5.855607 4.736873 6.660221 5.713930 6.602231 4.353170 2.545437 2.481199 4.262878 5.228808 3.938823 1.783547 0.000000 2.957603 2.849419 2.190390 3.417659 1.105185 3.816796 5.057790 3.842949 6.057277 5.095319 6.076657 3.855356 3.103145 2.568677 3.961172 4.322220 2.983973 1.789023 1.790384 0.000000 2.964533 3.348903 4.303133 4.432928 5.547447 2.177634 1.095676 3.441860 2.183297 3.923893 3.447078 2.653012 4.824903 3.983879 5.089399 4.255827 5.190947 6.168905 6.275744 5.457928 0.000000 2.936616 4.065247 3.862288 5.304225 3.953328 2.173625 3.439916 1.094973 3.923573 2.186473 3.448146 4.503239 4.891587 3.240099 6.111032 5.799452 5.282927 4.919574 4.261031 3.240825 4.340210 0.000000 5.015949 5.423410 5.874240 6.733971 7.120928 3.441867 2.176030 3.924508 1.095871 3.441924 2.181767 4.705071 6.307015 5.142136 7.278376 6.705099 7.473618 7.958103 7.561508 7.034587 2.511083 5.019420 0.000000 5.002316 5.912152 5.587802 7.354096 5.988306 3.441625 3.924334 2.176869 3.442201 1.095824 2.180859 5.969095 6.391867 4.621496 8.048855 7.789460 7.552062 7.057905 6.025389 5.512186 5.019645 2.515691 4.350005 0.000000 5.773733 6.433414 6.401644 7.917602 7.305844 3.928821 3.445193 3.445589 2.181605 2.180771 1.095787 6.044701 6.979487 5.411981 8.518773 8.145925 8.427534 8.327938 7.467960 7.062787 4.352954 4.355138 2.514625 2.514053 0.000000 C10H14S 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 0 152.17199999999997 AuxInfo=1/0/N:5,4,3,11,9,10,7,8,2,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7813495 0.5433696 0.4954250 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= 4851 NPrTT= 23708 LenC2= 4578 LenP2D= 15344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.14D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.650474627365 -786.718765446183 -0.068290818818 -786.885719032657 -0.166953586473 -786.885674727404 0.000044305253 -786.894298357565 -0.008623630161 -786.894895854280 -0.000597496715 -786.894920698215 -0.000024843935 -786.894924739777 -0.000004041562 -786.895066373224 -0.000141633446 -786.895066582463 -0.000000209239 -786.895066530804 0.000000051659 -786.895066653450 -0.000000122646 -786.895066659807 -0.000000006357 -786.895066659948 -0.000000000142 -786.895066659938 0.000000000011 -786.895066659948 -0.000000000010 -786.895066660 16 7.836029277750e+02 -3.190814280281e+03 9.487537610909e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. 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= 10731 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= 5.83D-15 1.28D-09 XBig12= 2.51D+02 8.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 3.27D+01 1.32D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.73D-01 7.13D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 2.58D-05 9.74D-04. 39 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 7.80D-09 8.15D-06. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 6.47D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 4.01D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.375 9.527 111.845 8.944 -10.647 91.521 268.913 25.307 207.019 26.868 -31.901 172.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882.300S 2018-03-20T04:24:32.000+01:00 -88.06820 -9.93377 -9.93181 -9.91206 -9.91160 -9.91152 -9.91112 -9.91055 -9.89460 -9.88991 -9.87745 -7.66930 -5.69268 -5.68798 -5.67818 -0.78307 -0.73949 -0.69383 -0.67891 -0.65544 -0.61996 -0.57423 -0.54919 -0.53143 -0.49112 -0.45958 -0.41558 -0.40941 -0.40388 -0.39790 -0.37973 -0.37764 -0.34873 -0.34320 -0.33660 -0.33203 -0.31117 -0.30726 -0.29493 -0.29283 -0.28428 -0.26627 -0.23055 -0.22564 -0.18547 -0.04855 -0.04254 0.01893 0.03326 0.08593 0.09466 0.10198 0.11603 0.11997 0.12294 0.12995 0.13497 0.14330 0.14637 0.16208 0.16842 0.17755 0.17978 0.18533 0.19920 0.20784 0.21373 0.21989 0.23164 0.24975 0.25441 0.26648 0.28263 0.29092 0.30050 0.30581 0.31268 0.32899 0.34622 0.34858 0.35042 0.36163 0.36524 0.36692 0.39028 0.40080 0.40610 0.41219 0.42033 0.42829 0.44152 0.44717 0.45308 0.45822 0.48702 0.50823 0.51192 0.54668 0.59118 0.59646 0.61724 0.62154 0.63524 0.67290 0.68299 0.75392 0.76881 0.83917 0.84723 0.89599 0.91300 0.91540 0.93594 0.96269 1.00250 1.01665 1.04699 1.06349 1.08066 1.10340 1.11115 1.12531 1.13165 1.14645 1.15857 1.22727 1.24035 1.28842 1.29900 1.34308 1.48274 5.17228 5.19969 5.27814 7.48284 22.29201 22.48452 22.52611 22.54764 22.60078 22.63434 22.64354 22.65727 22.66521 22.76822 191.73254 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 C C C C C C C C C C H H H H H H H H H H H H H H 0.152653 -0.366629 -0.316131 -0.692087 -0.683775 -0.162292 -0.234528 -0.264559 -0.216938 -0.212020 -0.233331 0.268304 0.199597 0.231323 0.214963 0.234091 0.234703 0.216997 0.212437 0.229292 0.247944 0.252543 0.228427 0.229202 0.229814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.152653 -0.098325 0.114790 -0.008330 -0.025050 -0.162292 0.013416 -0.012016 0.011489 0.017183 -0.003517 0.00000 6.32705282e-02 1.51820686e-01 7.67824396e-01 1.64374896e+02 9.52678419e+00 1.11845079e+02 8.94444972e+00 -1.06467417e+01 9.15205923e+01 -19.4241 -11.9842 -9.7216 -0.0018 0.0005 0.0019 15.3307 27.0989 75.0226 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 10.3325 26.6351 75.0172 109.9322 164.2946 206.2990 215.5699 254.5397 275.5312 275.6306 337.2449 403.7569 416.6565 486.1134 499.2503 594.3077 611.0403 679.0900 697.3786 754.8034 780.2797 818.0822 850.6233 922.3855 961.7341 975.7634 986.1745 990.4961 995.3608 1003.1533 1015.1996 1058.7146 1069.9841 1073.7892 1134.5583 1151.1155 1170.6090 1179.8630 1218.4350 1273.9904 1296.0481 1304.0927 1351.8607 1371.2596 1384.6446 1388.1098 1423.6840 1456.4163 1456.9128 1465.7342 1471.4654 1483.6697 1491.1633 1583.9008 1587.4040 2960.0629 2980.9428 2982.9241 3020.9635 3025.4527 3074.1476 3077.5645 3080.5877 3092.0332 3124.4669 3132.5637 3145.5738 3154.2953 3166.6923 3.2488 4.0586 3.6718 2.1405 1.3939 2.1432 1.5731 1.7927 2.8622 5.0035 2.5264 2.9272 6.5107 3.5603 3.0930 3.0095 6.4095 6.7384 2.1326 1.5430 1.2033 2.5488 1.2424 1.3757 1.7344 1.4064 5.8137 1.4240 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