Gaussian 09 GINC-KIMIK2069 CBGUSER 000219498 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.08500000000001 0 1 AuxInfo=1/0/N:9,4,5,6,8,3,7,2,1/E:(2,3,4)/CRV:7.3,9.1/rA:25O1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1287.inp" -scrdir="/scratch/" chk=000219498.chk nprocshared=4 mem=3GB #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 000219498 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 7 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 8 9 21 22 23 24 25 1.2106 1.5579 1.5358 1.5393 1.5414 1.5148 1.1096 1.1041 1.0934 1.1011 1.0944 1.0934 1.0958 1.0957 1.0956 1.0939 1.0946 1.5182 1.5227 1.1092 1.1097 1.0945 1.0976 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 3 7 7 7 9 9 21 8 8 8 23 23 24 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 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 8 8 9 21 22 21 22 22 23 24 25 24 25 25 109.818 109.9042 108.1936 109.9357 109.604 109.3578 112.7142 108.6864 109.4427 108.4578 111.5645 105.6901 111.7978 111.2808 111.8686 107.5566 107.6082 106.4536 111.9001 111.6358 111.0882 108.0019 107.2198 106.739 110.9766 111.9378 111.6777 107.2521 107.0664 107.6811 122.1014 122.6662 115.2185 112.2236 109.6309 108.8735 110.2179 110.1079 105.5628 111.6207 111.3907 111.1174 108.0803 108.128 106.2798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 10 10 11 11 1 1 1 3 3 3 7 7 7 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 8 1 8 1 8 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 -67.8274 52.4312 167.4007 53.233 173.4917 -71.5388 172.5787 -67.1626 47.8069 173.1877 52.8948 -66.0433 52.1462 -68.1467 172.9152 -68.0838 171.6233 52.6852 55.3387 -65.845 175.1396 176.3284 55.1447 -63.8707 -63.2926 175.5237 56.5084 177.2302 -62.9786 57.8482 57.5017 177.2929 -61.8803 -63.0798 56.7113 177.5381 70.2924 -111.028 -50.0976 128.582 -166.1038 12.5757 -8.1981 -131.0245 113.953 173.1307 50.3042 -64.7183 174.8942 -64.1894 54.1065 -62.6113 58.3051 176.601 53.4478 174.3642 -67.3399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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= 3741 NPrTT= 18382 LenC2= 3640 LenP2D= 12924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.00D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00238 0.00247 0.00292 0.00398 0.00515 0.00607 0.02664 0.03964 0.04075 0.04772 0.05029 0.05212 0.05298 0.05350 0.05429 0.05451 0.05486 0.05520 0.05532 0.05574 0.05667 0.05756 0.09653 0.09768 0.12966 0.13242 0.14552 0.14955 0.15569 0.15885 0.15950 0.16000 0.16000 0.16000 0.16000 0.16003 0.16041 0.16063 0.16081 0.16706 0.20908 0.22084 0.23563 0.25435 0.28091 0.28580 0.29127 0.29712 0.30048 0.30772 0.32139 0.32577 0.32653 0.32830 0.33303 0.33740 0.33918 0.34012 0.34174 0.34227 0.34265 0.34303 0.34316 0.34357 0.34405 0.34507 0.37675 0.78278 RFO step: Lambda=-6.07182519D-08. 1 2 3 0.00217120 0.00000434 0.00000000 0.00000346 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.38626 2.97771 2.93013 2.93250 2.93379 2.89303 2.09326 2.09270 2.09089 2.08431 2.09058 2.09231 2.08986 2.08971 2.09051 2.09142 2.09086 2.89401 2.90477 2.09758 2.10040 2.08731 2.08598 2.08497 1.92748 1.92801 1.87527 1.91620 1.90946 1.90684 1.99862 1.88129 1.89373 1.88719 1.91236 1.88766 1.92207 1.94474 1.93434 1.89842 1.88608 1.87647 1.94502 1.94491 1.92297 1.89162 1.87956 1.87720 1.92770 1.94354 1.93944 1.88388 1.88098 1.88604 2.12315 2.12032 2.03971 1.99367 1.88197 1.87012 1.94429 1.93523 1.82960 1.93424 1.93537 1.93369 1.89448 1.89756 1.86659 -1.19236 0.90833 2.94864 0.93084 3.03153 -1.21134 3.00940 -1.17309 0.86721 3.10397 0.99569 -1.09315 0.97380 -1.13447 3.05987 -1.11864 3.05627 0.96744 0.97206 -1.14344 3.05742 3.10191 0.98641 -1.09592 -1.08725 3.08044 0.99811 3.09081 -1.09943 1.00416 0.99788 3.09083 -1.08876 -1.10029 0.99266 3.09624 1.24412 -1.90215 -0.85330 2.28362 -2.90699 0.22993 -0.08176 -2.25304 2.06890 3.06449 0.89322 -1.06803 3.11535 -1.06257 1.00734 -1.03019 1.07507 -3.13820 1.00033 3.10559 -1.10769 -0.00006 -0.00002 0.00000 0.00001 0.00001 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00018 0.00006 -0.00006 -0.00003 0.00002 0.00010 0.00008 0.00007 0.00010 0.00012 0.00014 0.00010 0.00012 0.00013 0.00011 0.00013 0.00012 0.00003 0.00004 0.00007 -0.00004 0.00009 0.00010 0.00012 -0.00008 -0.00012 -0.00003 0.00004 0.00011 0.00008 0.00006 -0.00009 -0.00007 0.00006 0.00010 -0.00007 0.00000 0.00004 0.00002 -0.00010 0.00002 0.00002 0.00005 0.00004 -0.00005 -0.00005 0.00004 -0.00003 -0.00007 0.00008 0.00002 -0.00002 -0.00002 0.00001 0.00012 0.00014 -0.00026 -0.00005 -0.00002 0.00032 -0.00018 -0.00001 -0.00004 -0.00013 -0.00006 0.00023 0.00015 -0.00014 -0.00006 -0.00004 0.00001 -0.00016 -0.00012 -0.00007 -0.00024 -0.00012 -0.00006 -0.00024 -0.00124 -0.00114 -0.00120 -0.00106 -0.00096 -0.00102 -0.00126 -0.00115 -0.00122 -0.00033 -0.00032 -0.00029 -0.00048 -0.00047 -0.00044 -0.00027 -0.00026 -0.00022 -0.00106 -0.00108 -0.00100 -0.00101 -0.00103 -0.00095 -0.00118 -0.00120 -0.00112 -0.00017 -0.00037 -0.00015 -0.00034 -0.00015 -0.00035 0.00146 0.00175 0.00165 0.00166 0.00194 0.00185 0.00335 0.00343 0.00346 0.00314 0.00322 0.00325 0.00298 0.00305 0.00309 0.00004 -0.00010 0.00005 0.00003 0.00001 0.00016 -0.00003 -0.00007 -0.00002 -0.00007 -0.00006 -0.00003 -0.00004 -0.00006 -0.00004 -0.00007 -0.00005 0.00017 0.00005 -0.00003 -0.00004 -0.00002 -0.00010 -0.00008 -0.00003 -0.00003 0.00001 0.00000 0.00006 0.00000 0.00008 -0.00003 0.00014 -0.00011 -0.00021 0.00013 0.00003 -0.00005 -0.00003 0.00005 -0.00010 0.00010 -0.00004 -0.00005 0.00005 0.00003 -0.00003 0.00005 0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00005 -0.00003 0.00005 -0.00035 -0.00006 0.00004 0.00016 0.00016 0.00007 -0.00007 -0.00004 0.00004 -0.00004 0.00004 -0.00041 -0.00051 -0.00030 -0.00045 -0.00056 -0.00034 -0.00047 -0.00057 -0.00036 0.00005 0.00000 -0.00008 0.00011 0.00006 -0.00002 0.00008 0.00003 -0.00005 -0.00006 -0.00003 -0.00009 -0.00013 -0.00010 -0.00016 -0.00005 -0.00002 -0.00008 0.00102 0.00103 0.00098 0.00102 0.00103 0.00098 0.00099 0.00099 0.00094 -0.00143 -0.00126 -0.00137 -0.00120 -0.00135 -0.00118 0.00109 0.00127 0.00128 0.00092 0.00110 0.00111 0.00183 0.00188 0.00186 0.00143 0.00148 0.00146 0.00176 0.00181 0.00179 -0.00014 -0.00004 -0.00002 0.00000 0.00003 0.00026 0.00005 0.00001 0.00008 0.00005 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00020 0.00009 0.00003 -0.00007 0.00007 0.00000 0.00005 -0.00011 -0.00016 -0.00002 0.00004 0.00017 0.00008 0.00014 -0.00012 0.00007 -0.00005 -0.00011 0.00006 0.00003 -0.00001 -0.00001 -0.00006 -0.00008 0.00012 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00021 0.00008 -0.00029 -0.00001 -0.00037 0.00025 -0.00014 0.00015 0.00012 -0.00006 -0.00013 0.00018 0.00020 -0.00018 -0.00001 -0.00045 -0.00050 -0.00046 -0.00057 -0.00063 -0.00058 -0.00058 -0.00064 -0.00059 -0.00119 -0.00114 -0.00128 -0.00095 -0.00090 -0.00104 -0.00118 -0.00112 -0.00127 -0.00039 -0.00036 -0.00038 -0.00061 -0.00057 -0.00059 -0.00032 -0.00028 -0.00031 -0.00003 -0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00019 -0.00021 -0.00018 -0.00161 -0.00164 -0.00152 -0.00154 -0.00150 -0.00153 0.00255 0.00302 0.00293 0.00258 0.00305 0.00296 0.00518 0.00531 0.00532 0.00457 0.00470 0.00472 0.00474 0.00486 0.00488 2.38612 2.97767 2.93012 2.93251 2.93383 2.89330 2.09332 2.09271 2.09097 2.08436 2.09066 2.09238 2.08993 2.08978 2.09058 2.09148 2.09093 2.89421 2.90486 2.09761 2.10032 2.08738 2.08598 2.08501 1.92736 1.92785 1.87525 1.91625 1.90963 1.90692 1.99876 1.88117 1.89379 1.88714 1.91225 1.88772 1.92211 1.94474 1.93433 1.89836 1.88600 1.87659 1.94503 1.94490 1.92298 1.89159 1.87956 1.87722 1.92769 1.94355 1.93948 1.88387 1.88097 1.88604 2.12335 2.12041 2.03942 1.99367 1.88160 1.87037 1.94415 1.93539 1.82973 1.93418 1.93524 1.93387 1.89468 1.89737 1.86658 -1.19281 0.90783 2.94818 0.93026 3.03091 -1.21193 3.00881 -1.17373 0.86662 3.10277 0.99456 -1.09443 0.97285 -1.13537 3.05883 -1.11981 3.05515 0.96617 0.97166 -1.14380 3.05704 3.10130 0.98584 -1.09651 -1.08757 3.08016 0.99781 3.09077 -1.09948 1.00414 0.99790 3.09083 -1.08874 -1.10048 0.99245 3.09606 1.24251 -1.90378 -0.85482 2.28208 -2.90850 0.22840 -0.07921 -2.25002 2.07183 3.06707 0.89626 -1.06507 3.12053 -1.05727 1.01267 -1.02561 1.07977 -3.13348 1.00506 3.11045 -1.10281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.009890 0.002171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.020168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 7 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 8 9 21 22 23 24 25 1.2628 1.5757 1.5506 1.5518 1.5525 1.5309 1.1077 1.1074 1.1065 1.103 1.1063 1.1072 1.1059 1.1058 1.1062 1.1067 1.1064 1.5314 1.5371 1.11 1.1115 1.1046 1.1039 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 3 7 7 7 9 9 21 8 8 8 23 23 24 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 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 8 8 9 21 22 21 22 22 23 24 25 24 25 25 110.4363 110.4667 107.4448 109.7905 109.404 109.2539 114.5127 107.7898 108.5025 108.1278 109.5699 108.155 110.1267 111.4256 110.8296 108.7713 108.0643 107.514 111.4416 111.4351 110.1782 108.3821 107.6909 107.5555 110.4493 111.3566 111.1218 107.9384 107.7725 108.0621 121.6474 121.4855 116.8666 114.229 107.8292 107.1499 111.3995 110.8806 104.8285 110.8237 110.8885 110.7921 108.5459 108.722 106.9478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 10 10 11 11 1 1 1 3 3 3 7 7 7 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 8 1 8 1 8 9 21 22 9 21 22 23 24 25 23 24 25 23 24 -68.3174 52.0436 168.9445 53.3331 173.6941 -69.4049 172.4258 -67.2132 49.6877 177.8442 57.049 -62.6327 55.7948 -65.0005 175.3178 -64.0931 175.1116 55.43 55.6948 -65.5144 175.1771 177.7261 56.517 -62.7916 -62.2946 176.4962 57.1877 177.0901 -62.9926 57.5341 57.1744 177.0917 -62.3816 -63.0423 56.875 177.4017 71.2827 -108.985 -48.8905 130.8418 -166.5585 13.1738 -4.6846 -129.0897 118.5394 175.5826 51.1775 -61.1933 178.4966 -60.8809 57.7163 -59.0253 61.5972 -179.8056 57.3144 177.937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,8,3,7,2,1/E:(2,3,4)/CRV:7.3,9.1/rA:25O1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120641 0.000000 2.389356 1.557860 0.000000 3.058568 1.535786 2.531377 0.000000 3.582992 1.539291 2.535575 2.517967 0.000000 4.543446 1.541366 2.510419 2.514543 2.513585 0.000000 1.210602 2.558082 1.514752 3.100004 2.956020 3.878121 0.000000 2.398869 3.605990 2.561080 4.448647 3.501246 4.782514 1.518212 0.000000 2.780443 4.789376 3.899428 5.341526 4.484489 6.120859 2.524353 1.522710 0.000000 2.659289 2.183093 1.109632 2.695384 3.487667 2.790803 2.142446 3.333527 4.582519 0.000000 3.274763 2.188855 1.104114 3.477193 2.867777 2.640494 2.177833 2.603762 4.108400 1.764370 0.000000 3.971842 2.191142 3.497695 1.093352 2.721375 2.843402 4.043804 5.285703 6.099769 3.743309 4.341830 0.000000 2.309353 2.190549 2.730487 1.101084 2.845034 3.481939 2.720222 4.093182 4.717264 2.933887 3.791076 1.770338 0.000000 3.459758 2.192804 2.842431 1.094382 3.483489 2.721465 3.583211 5.034555 5.983777 2.557677 3.771034 1.765506 1.758598 0.000000 4.103997 2.195576 2.760899 3.484514 1.093425 2.803541 3.218283 3.331465 4.424631 3.805304 2.662757 3.761632 3.822937 4.349592 0.000000 3.077528 2.194081 2.842743 2.743531 1.095788 3.482671 2.671920 3.130035 3.786617 3.808337 3.343780 2.979873 2.630610 3.789825 1.771132 0.000000 4.488771 2.187181 3.499423 2.804875 1.095727 2.737611 3.998286 4.572547 5.461337 4.339085 3.828422 2.563987 3.276935 3.775310 1.762260 1.758691 0.000000 5.268211 2.187489 3.481007 2.747018 2.789698 1.095564 4.722295 5.641720 6.891968 3.773799 3.686769 2.636226 3.797469 3.004419 3.201499 3.776709 2.563347 0.000000 5.042085 2.198237 2.791359 3.483284 2.752089 1.093891 4.161098 4.750748 6.174843 3.220947 2.468761 3.828523 4.348848 3.758859 2.596207 3.789805 3.040711 1.762870 0.000000 4.771918 2.195507 2.745502 2.792292 3.482348 1.094557 4.202987 5.243445 6.609352 2.574591 2.911633 3.252936 3.765226 2.550778 3.799993 4.349507 3.766824 1.761298 1.766905 0.000000 3.162432 3.459229 2.751920 4.540664 2.979315 4.502553 2.160259 1.109174 2.171701 3.735284 2.558569 5.232050 4.356627 5.261094 2.537771 2.725225 3.992755 5.276270 4.304933 5.146978 0.000000 3.068225 4.163394 2.848654 5.111823 4.279855 5.111623 2.150903 1.109703 2.170697 3.406648 2.582960 6.031161 4.861129 5.533604 3.968740 4.099829 5.368481 6.080075 4.946682 5.424549 1.766966 0.000000 3.858464 5.648701 4.727959 6.340593 5.213799 6.885951 3.479955 2.178217 1.094469 5.442388 4.731503 7.075860 5.771260 7.000828 4.963208 4.561831 6.170801 7.670369 6.798305 7.410390 2.545014 2.486507 0.000000 2.864187 4.761867 4.203206 5.151140 4.227536 6.188609 2.829356 2.177742 1.097611 4.971432 4.564527 5.757027 4.440896 5.920995 4.306264 3.336749 5.075080 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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 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|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 1.13245 0.85921 0.97418 0.83904 1.29077 1.11270 1.00408 0.40954 0.21268 0.34056 1.17439 0.81410 0.73063 0.45220 0.84214 0.87113 0.84831 -0.01535 -0.03212 -0.02008 1.17426 0.81407 0.72431 0.67689 0.87383 0.92541 0.88719 0.06562 0.22194 0.16645 1.17422 0.81426 0.72424 0.69983 0.93583 0.87078 0.91907 0.24347 0.13596 0.22567 1.17423 0.81425 0.72513 0.70300 0.92426 0.90679 0.89104 0.23714 0.19942 0.17133 1.17425 0.81422 0.72718 0.69372 0.88664 0.91533 0.91467 0.17169 0.22132 0.21690 1.17461 0.81378 0.79440 0.34393 0.90857 0.87267 0.68970 0.04600 0.02141 0.13107 1.17425 0.81416 0.72757 0.62884 0.88430 0.89744 0.90743 0.10290 0.18341 0.18370 1.17420 0.81437 0.72509 0.67535 0.88311 0.92829 0.91339 0.16867 0.20052 0.20643 0.50774 0.26611 0.51500 0.27063 0.51601 0.27721 0.50885 0.22306 0.51575 0.27458 0.51686 0.27437 0.51620 0.25384 0.51460 0.26504 0.51472 0.26470 0.51660 0.27082 0.51570 0.26600 0.50907 0.25077 0.50707 0.25704 0.51495 0.27064 0.51225 0.26458 0.50969 0.25361 0.7724 2.5212 0.6016 2.7046 -57.2993 -61.4047 -56.0675 -3.8207 -0.9099 -0.0757 0.9579 -3.1475 2.1897 -3.8207 -0.9099 -0.0757 -8.8253 2.0164 3.2581 1.6196 2.0331 0.5335 -2.2513 -4.0580 2.2024 -1.2652 -1434.6108 -375.2147 -272.9399 11.6376 -30.7899 15.4462 3.3328 -15.2426 1.9728 -307.3215 -278.4768 -106.6813 -2.5057 -3.1678 5.3206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,8,3,7,2,1/E:(2,3,4)/CRV:7.3,9.1/rA:25O1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.213842 0.000000 2.442730 1.575736 0.000000 3.168457 1.550559 2.567760 0.000000 3.708721 1.551815 2.569261 2.538058 0.000000 4.630206 1.552497 2.521893 2.532582 2.531256 0.000000 1.262753 2.613125 1.530928 3.182941 3.035986 3.922604 0.000000 2.441288 3.670436 2.609237 4.531427 3.581219 4.845346 1.531444 0.000000 2.842194 4.909487 3.974062 5.486119 4.645759 6.233003 2.576867 1.537138 0.000000 2.686595 2.185527 1.107708 2.714453 3.508602 2.785406 2.150820 3.383564 4.643984 0.000000 3.316995 2.194729 1.107411 3.507549 2.870930 2.647343 2.169296 2.628252 4.149749 1.793828 0.000000 4.140190 2.192976 3.533133 1.106451 2.746126 2.807548 4.162951 5.401913 6.308854 3.752168 4.355878 0.000000 2.465364 2.206861 2.802413 1.102969 2.839711 3.505941 2.843486 4.196384 4.882102 3.009913 3.849847 1.796160 0.000000 3.499678 2.201827 2.840143 1.106288 3.508335 2.746883 3.611057 5.075477 6.070250 2.532162 3.780418 1.790873 1.781804 0.000000 4.231721 2.211378 2.795396 3.514764 1.107202 2.810555 3.294310 3.417867 4.587642 3.830017 2.658651 3.785217 3.842262 4.377627 0.000000 3.204608 2.210314 2.874734 2.772415 1.105906 3.508607 2.753248 3.198823 3.953340 3.832494 3.342986 3.047891 2.625523 3.816441 1.794769 0.000000 4.621621 2.194275 3.532973 2.804309 1.105826 2.748780 4.086629 4.666040 5.647476 4.352986 3.837895 2.555148 3.240012 3.794234 1.786862 1.784273 0.000000 5.370533 2.198660 3.501615 2.755454 2.801762 1.106248 4.782312 5.714874 7.026379 3.775805 3.700041 2.574256 3.798264 3.040459 3.205267 3.801233 2.561348 0.000000 5.118833 2.210552 2.794598 3.509486 2.765079 1.106731 4.187483 4.795827 6.264617 3.216378 2.458744 3.807066 4.378544 3.789648 2.587840 3.807696 3.059249 1.789639 0.000000 4.829234 2.207358 2.744651 2.808459 3.506918 1.106436 4.227203 5.293665 6.694689 2.552407 2.923389 3.215043 3.800370 2.565731 3.816348 4.378961 3.785571 1.787513 1.791195 0.000000 3.180590 3.487695 2.782450 4.570008 3.010453 4.552051 2.149035 1.109993 2.199992 3.771191 2.585415 5.285463 4.379449 5.267393 2.598777 2.720138 4.041896 5.328018 4.352192 5.193149 0.000000 3.118372 4.168407 2.846587 5.159684 4.292100 5.096338 2.141160 1.111482 2.194557 3.430677 2.543072 6.094349 4.959551 5.542665 3.969473 4.120962 5.391768 6.075035 4.899710 5.404157 1.760389 0.000000 3.933336 5.733018 4.790531 6.457454 5.315553 6.961512 3.527550 2.188605 1.104556 5.510835 4.757402 7.244090 5.910862 7.074510 5.062673 4.664267 6.295697 7.760515 6.846397 7.472825 2.546955 2.529115 0.000000 2.855678 4.894513 4.272422 5.279298 4.433775 6.331756 2.856867 2.188896 1.103855 5.006745 4.620226 5.975181 4.552972 5.984122 4.535195 3.544845 5.316388 6.990271 6.472864 6.886937 2.563842 3.114000 1.792806 0.000000 2.756266 5.386048 4.297333 5.776346 5.380882 6.720290 2.831101 2.187269 1.103316 4.732480 4.586052 6.682822 5.090694 6.202755 5.437747 4.701187 6.397548 7.562395 6.844221 7.029959 3.116170 2.567237 1.794347 1.773651 0.000000 2.8150452 0.8885968 0.8268531 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= 121 121 122 122 122 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= 3741 NPrTT= 18382 LenC2= 3628 LenP2D= 12847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.10D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.825230137974 -388.940000877896 -0.114770739922 -389.075402659239 -0.135401781343 -388.576952372022 0.498450287217 -389.084069486002 -0.507117113979 -389.137761297165 -0.053691811163 -389.138056942808 -0.000295645643 -389.138100398733 -0.000043455925 -389.138101270337 -0.000000871603 -389.138296358115 -0.000195087778 -389.138296601145 -0.000000243030 -389.138296574117 0.000000027028 -389.138296613191 -0.000000039074 -389.138296615633 -0.000000002443 -389.138296615755 -0.000000000121 -389.138296615753 0.000000000002 -389.138296616 16 3.875275019199e+02 -1.874322637554e+03 6.130449917676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29228156. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03878402e-01 9.91923438e-01 2.36685656e-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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017865629 -0.070924921 -0.021421145 0.004120831 0.001090907 0.001162534 0.007187031 -0.001149427 0.011407152 -0.005725134 -0.006100196 -0.003608047 0.000435137 -0.001063384 -0.002903752 0.000893318 -0.000508384 -0.000949343 0.014279174 0.066904389 0.025875143 -0.006959704 0.006165095 -0.004274039 -0.006721397 -0.003280219 -0.001959059 0.000732817 -0.001829389 -0.001926582 -0.002125733 0.003055115 -0.002464509 0.006647839 0.001890717 -0.005817008 -0.001169034 -0.000233795 -0.000852737 0.003017650 -0.002629072 0.007117552 -0.001996488 0.008189787 0.002976985 -0.005511249 -0.002989271 -0.002908626 0.006042842 -0.000526328 -0.003203917 0.004947709 -0.000995971 -0.005356703 -0.002279318 0.008128964 0.001824574 0.000655805 -0.004433547 0.006516686 0.002155952 -0.000615985 0.002060565 0.002684753 -0.000494529 0.001288125 -0.004172332 0.005284259 -0.000115075 0.001542465 -0.000801380 -0.004192331 -0.000817307 -0.002133435 0.001723557 0.070924921 0.012783518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -389.144881558990 -389.144890203479 -0.000008644489 -389.144888839329 0.000001364150 -389.144890392565 -0.000001553236 -389.144890436973 -0.000000044407 -389.144890437503 -0.000000000531 -389.144890437526 -0.000000000023 -389.144890437533 -0.000000000007 -389.144890438 8 3.870311261407e+02 -1.859406155683e+03 6.059122524510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29226331. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 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 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 -18.750501 -9.984024 -9.922583 -9.906320 -9.900446 -9.884877 -9.884489 -9.882821 -9.872880 -0.945143 -0.748501 -0.704746 -0.647700 -0.618189 -0.610814 -0.574159 -0.489061 -0.459214 -0.422614 -0.418565 -0.404758 -0.392969 -0.377746 -0.365998 -0.351437 -0.338577 -0.329543 -0.323010 -0.315872 -0.313772 -0.309884 -0.295980 -0.285754 -0.281125 -0.277172 -0.193196 -0.061442 0.067414 0.085709 0.100125 0.113133 0.116294 0.121438 0.130203 0.141988 0.148488 0.153758 0.156769 0.167681 0.169935 0.177061 0.177934 0.182253 0.186725 0.194125 0.199654 0.216430 0.229335 0.234300 0.246055 0.260494 0.274162 0.285923 0.288495 0.293459 0.306917 0.320671 0.329799 0.348322 0.357020 0.370772 0.379982 0.391247 0.395638 0.422871 0.440354 0.453569 0.481518 0.493659 0.507903 0.516572 0.531792 0.541689 0.624863 0.635493 0.718536 0.762829 0.789358 0.846439 0.875782 0.907695 0.939064 0.960351 0.969802 0.985347 1.009713 1.043835 1.048849 1.080696 1.090748 1.101992 1.115178 1.131722 1.132656 1.175284 1.183463 1.202032 1.275978 1.290332 1.304459 1.353658 1.400584 1.691310 22.423486 22.535376 22.579731 22.636416 22.644416 22.654620 22.663871 22.678483 41.550561 29.116915 15.956824 15.961952 15.956260 15.955513 15.956526 15.956519 15.957548 15.956392 2.632340 1.358318 1.446342 1.427766 1.327541 1.332977 1.396660 1.469221 1.492988 0.989942 1.073826 1.069041 0.957569 1.272946 1.196089 1.318133 1.102555 1.306711 1.178535 1.107314 1.335342 1.264716 1.321266 1.319356 1.287938 1.467403 2.288277 2.020188 1.044450 1.006670 1.080655 1.197079 1.128908 1.114856 1.069480 1.188454 1.066247 1.101499 1.120939 0.892571 0.896625 0.979776 1.090238 1.424127 1.035142 1.095591 1.267137 1.215468 1.425416 1.421607 1.558481 1.529388 1.292556 1.291958 1.161811 1.285087 1.714208 1.502720 1.451595 1.709871 1.998838 1.827612 1.632294 1.188435 2.089227 3.029955 1.992700 2.106117 2.322590 2.031467 2.548883 2.024150 2.385509 2.183600 1.787566 2.011766 2.174911 2.282940 2.721619 3.037012 2.833339 2.994588 3.106601 3.095873 2.981844 3.054727 2.742632 2.544862 2.761636 2.618661 2.597942 2.672737 2.723786 2.611089 2.648805 2.642653 2.664227 2.668789 2.678371 2.888674 2.676493 2.670020 2.864475 5.171495 57.417011 57.414846 57.399136 57.392881 57.398208 57.378366 57.393545 57.378716 105.844244 3.870311261407D+02 PT705.700S 2017-11-28T00:42:36.000+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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.175198 0.334635 -0.529975 -0.743326 -0.746596 -0.735903 0.203866 -0.504005 -0.689427 0.226148 0.214371 0.206776 0.268088 0.209672 0.208771 0.229957 0.220358 0.220586 0.212580 0.218299 0.240158 0.235885 0.214407 0.223173 0.236698 0.00000 -9.88488 -9.88449 -9.88282 -9.87288 -0.94514 -0.74850 -0.70475 -0.64770 -0.61819 -0.61081 -0.57416 -0.48906 -0.45921 -0.42261 -0.41857 -0.40476 -0.39297 -0.37775 -0.36600 -0.35144 -0.33858 -0.32954 -0.32301 -0.31587 -0.31377 -0.30988 -0.29598 -0.28575 -0.28113 -0.27717 -0.19320 -0.06144 0.06741 0.08571 0.10013 0.11313 0.11629 0.12144 0.13020 0.14199 0.14849 0.15376 0.15677 0.16768 0.16993 0.17706 0.17793 0.18225 0.18672 0.19412 0.19965 0.21643 0.22934 0.23430 0.24606 0.26049 0.27416 0.28592 0.28849 0.29346 0.30692 0.32067 0.32980 0.34832 0.35702 0.37077 0.37998 0.39125 0.39564 0.42287 0.44035 0.45357 0.48152 0.49366 0.50790 0.51657 0.53179 0.54169 0.62486 0.63549 0.71854 0.76283 0.78936 0.84644 0.87578 0.90770 0.93906 0.96035 0.96980 0.98535 1.00971 1.04383 1.04885 1.08070 1.09075 1.10199 1.11518 1.13172 1.13266 1.17528 1.18346 1.20203 1.27598 1.29033 1.30446 1.35366 1.40058 1.69131 22.42349 22.53538 22.57973 22.63642 22.64442 22.65462 22.66387 22.67848 41.55056 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 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 -18.75050 -9.98402 -9.92258 -9.90632 -9.90045 -9.88488 -9.88449 -9.88282 -9.87288 -0.94514 -0.74850 -0.70475 -0.64770 -0.61819 -0.61081 -0.57416 -0.48906 -0.45921 -0.42261 -0.41857 -0.40476 -0.39297 -0.37775 -0.36600 -0.35144 -0.33858 -0.32954 -0.32301 -0.31587 -0.31377 -0.30988 -0.29598 -0.28575 -0.28113 -0.27717 -0.19320 -0.06144 0.06741 0.08571 0.10013 0.11313 0.11629 0.12144 0.13020 0.14199 0.14849 0.15376 0.15677 0.16768 0.16993 0.17706 0.17793 0.18225 0.18672 0.19412 0.19965 0.21643 0.22934 0.23430 0.24606 0.26049 0.27416 0.28592 0.28849 0.29346 0.30692 0.32067 0.32980 0.34832 0.35702 0.37077 0.37998 0.39125 0.39564 0.42287 0.44035 0.45357 0.48152 0.49366 0.50790 0.51657 0.53179 0.54169 0.62486 0.63549 0.71854 0.76283 0.78936 0.84644 0.87578 0.90770 0.93906 0.96035 0.96980 0.98535 1.00971 1.04383 1.04885 1.08070 1.09075 1.10199 1.11518 1.13172 1.13266 1.17528 1.18346 1.20203 1.27598 1.29033 1.30446 1.35366 1.40058 1.69131 22.42349 22.53538 22.57973 22.63642 22.64442 22.65462 22.66387 22.67848 41.55056 0.58055 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.11944 0.02022 0.02993 0.02140 0.00230 0.00205 -0.01149 -0.02372 0.04017 -0.00310 -0.00711 -0.02229 0.00545 0.02822 0.02343 0.02364 0.00427 -0.00064 -0.00489 0.00196 -0.01552 -0.01289 0.00404 0.00222 -0.00018 -0.00064 -0.00061 -0.00028 -0.01577 -0.01072 -0.00458 0.01081 -0.00991 0.00252 0.00132 -0.00450 0.00803 0.00762 0.00579 0.00312 0.00584 0.01116 0.01144 -0.02450 0.00511 -0.01360 -0.00492 -0.00888 -0.00058 0.01870 -0.01946 -0.03057 0.00947 0.00502 0.00055 0.00672 -0.01140 -0.00827 0.00057 -0.00480 -0.00176 0.01238 -0.00489 -0.00299 0.01316 -0.00271 0.00862 0.02114 -0.01336 0.00933 0.02437 0.00020 0.00806 -0.01089 0.00326 0.01106 0.00788 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-0.11134 1.41600 0.30787 -0.02939 0.20451 -0.16081 -0.00158 0.09499 -0.02609 0.22232 -0.20914 -0.34200 0.02345 -0.03084 0.02823 -0.11458 -0.03322 -0.01756 -0.08288 -0.00049 0.05092 0.00068 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|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 1.13254 0.85914 0.97675 0.86563 1.28796 1.08549 0.99242 0.42362 0.23510 0.35537 1.17444 0.81410 0.72976 0.47054 0.83248 0.86506 0.84185 -0.00526 -0.01909 -0.00902 1.17429 0.81409 0.72438 0.68149 0.86191 0.92500 0.88455 0.06074 0.20588 0.16820 1.17426 0.81428 0.72411 0.70378 0.92725 0.86476 0.91334 0.23489 0.13470 0.22123 1.17427 0.81428 0.72389 0.70982 0.91881 0.89828 0.88430 0.23468 0.19739 0.16889 1.17428 0.81424 0.72557 0.70222 0.88097 0.90818 0.90730 0.17114 0.21755 0.21150 1.17472 0.81380 0.79489 0.37724 0.89621 0.85555 0.66966 0.04718 0.01463 0.14687 1.17428 0.81417 0.72727 0.63631 0.87818 0.89050 0.90688 0.10016 0.18299 0.18422 1.17423 0.81439 0.72484 0.68264 0.87106 0.92296 0.91517 0.15961 0.19397 0.21519 0.50767 0.26560 0.51338 0.28149 0.51089 0.28990 0.50838 0.23172 0.51110 0.28434 0.51140 0.28591 0.51171 0.26204 0.51055 0.27461 0.51041 0.27340 0.51151 0.28060 0.51099 0.27521 0.50827 0.25160 0.50664 0.25916 0.51069 0.28038 0.50906 0.26529 0.50835 0.25839 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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.214038 0.305141 -0.500528 -0.712612 -0.724595 -0.712951 0.209251 -0.494956 -0.674072 0.226732 0.205134 0.199208 0.259899 0.204565 0.202696 0.226247 0.214846 0.216186 0.207890 0.213805 0.240122 0.234199 0.208924 0.225647 0.233259 0.00000 3.57491843e-01 1.07532223e+00 2.26948855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9087 2.7332 0.5768 2.9375 -57.1847 -61.9157 -56.2452 -4.3013 -0.7751 -0.0002 1.2638 -3.4671 2.2033 -4.3013 -0.7751 -0.0002 -7.8553 4.2061 3.4308 2.4215 3.1224 -0.2052 -2.0517 -4.0202 2.2634 -1.4381 -1494.2857 -385.8836 -276.8732 9.8041 -28.3158 13.4350 4.0927 -10.2607 2.6196 -321.3791 -289.4126 -108.3532 -3.4681 -0.8804 5.3093 0 -389.1448904 4.459E-9 2.663E-5 0.9396039,-2.5777298,1.6381259,-3.1979031,-0.576281,-0.0001145 C01 [X(C8H16O1)] 0.3574918 1.0753222 0.2269489 @ 0.000002102 0.000058749 0.000009184 0.000008923 -0.000014336 0.000024253 0.000075882 0.000052233 0.000009937 -0.000035337 -0.000009199 0.000006331 -0.000003117 -0.000003732 -0.000006830 -0.000003837 0.000003343 0.000004741 -0.000004676 -0.000135728 -0.000067646 -0.000048861 0.000090068 0.000043637 -0.000008543 -0.000014247 -0.000018477 -0.000001026 -0.000007909 0.000001782 -0.000013143 -0.000002484 -0.000010021 0.000007747 -0.000007142 -0.000008101 -0.000002968 0.000004045 -0.000004680 0.000011929 -0.000001063 0.000003214 -0.000001030 0.000007577 0.000001859 -0.000008054 -0.000004476 -0.000001557 0.000003433 0.000000833 -0.000002188 0.000005757 -0.000002336 -0.000006028 0.000000279 0.000000958 0.000000173 0.000004196 -0.000004905 0.000002645 0.000009038 -0.000017098 -0.000003364 0.000010724 -0.000015150 -0.000000409 -0.000005837 0.000010784 -0.000001955 0.000006736 -0.000005122 0.000015150 -0.000010317 0.000016337 0.000008353 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,8,3,7,2,1/E:(2,3,4)/CRV:7.3,9.1/rA:25O1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000219498 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,4,5,6,8,3,7,2,1/E:(2,3,4)/CRV:7.3,9.1/rA:25O1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18143.inp" -scrdir="/scratch/" chk=000219498-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 000219498 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 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| 0.000161 0.000044 0.029239 0.006748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.151183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.3179133060 122 280 122 36 36 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 0 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,8,3,7,2,1/E:(2,3,4)/CRV:7.3,9.1/rA:25O1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.213842 0.000000 2.442730 1.575737 0.000000 3.168457 1.550559 2.567760 0.000000 3.708721 1.551814 2.569260 2.538058 0.000000 4.630205 1.552496 2.521893 2.532582 2.531256 0.000000 1.262753 2.613125 1.530928 3.182942 3.035986 3.922604 0.000000 2.441287 3.670435 2.609236 4.531426 3.581218 4.845345 1.531444 0.000000 2.842194 4.909486 3.974062 5.486119 4.645758 6.233002 2.576866 1.537138 0.000000 2.686595 2.185527 1.107708 2.714453 3.508602 2.785406 2.150820 3.383564 4.643984 0.000000 3.316995 2.194729 1.107411 3.507549 2.870929 2.647343 2.169297 2.628252 4.149749 1.793828 0.000000 4.140190 2.192976 3.533133 1.106451 2.746126 2.807547 4.162951 5.401912 6.308854 3.752167 4.355878 0.000000 2.465364 2.206861 2.802413 1.102969 2.839712 3.505941 2.843486 4.196383 4.882102 3.009913 3.849846 1.796160 0.000000 3.499678 2.201828 2.840143 1.106289 3.508335 2.746883 3.611057 5.075477 6.070250 2.532162 3.780418 1.790873 1.781804 0.000000 4.231721 2.211378 2.795397 3.514765 1.107202 2.810555 3.294310 3.417867 4.587641 3.830017 2.658651 3.785217 3.842263 4.377628 0.000000 3.204607 2.210313 2.874734 2.772415 1.105906 3.508606 2.753248 3.198822 3.953340 3.832493 3.342986 3.047891 2.625523 3.816440 1.794770 0.000000 4.621621 2.194275 3.532974 2.804309 1.105826 2.748780 4.086630 4.666040 5.647477 4.352986 3.837896 2.555148 3.240012 3.794234 1.786863 1.784273 0.000000 5.370533 2.198661 3.501615 2.755455 2.801762 1.106248 4.782312 5.714874 7.026379 3.775805 3.700041 2.574256 3.798265 3.040460 3.205267 3.801233 2.561348 0.000000 5.118833 2.210552 2.794598 3.509487 2.765078 1.106732 4.187483 4.795827 6.264616 3.216378 2.458744 3.807066 4.378544 3.789648 2.587839 3.807695 3.059249 1.789639 0.000000 4.829233 2.207358 2.744651 2.808460 3.506917 1.106436 4.227202 5.293664 6.694688 2.552406 2.923388 3.215042 3.800370 2.565731 3.816348 4.378960 3.785571 1.787513 1.791195 0.000000 3.180589 3.487694 2.782450 4.570008 3.010452 4.552050 2.149036 1.109993 2.199992 3.771191 2.585415 5.285463 4.379449 5.267393 2.598777 2.720137 4.041896 5.328018 4.352191 5.193149 0.000000 3.118372 4.168408 2.846587 5.159684 4.292099 5.096339 2.141160 1.111483 2.194557 3.430677 2.543072 6.094349 4.959552 5.542666 3.969473 4.120962 5.391768 6.075035 4.899710 5.404157 1.760389 0.000000 3.933336 5.733017 4.790530 6.457453 5.315552 6.961511 3.527550 2.188605 1.104557 5.510835 4.757402 7.244090 5.910862 7.074511 5.062673 4.664266 6.295697 7.760515 6.846397 7.472824 2.546955 2.529115 0.000000 2.855678 4.894512 4.272422 5.279297 4.433775 6.331756 2.856867 2.188896 1.103855 5.006745 4.620227 5.975181 4.552972 5.984122 4.535195 3.544845 5.316388 6.990271 6.472864 6.886937 2.563842 3.114000 1.792806 0.000000 2.756267 5.386048 4.297333 5.776347 5.380881 6.720291 2.831101 2.187270 1.103316 4.732480 4.586052 6.682823 5.090694 6.202756 5.437747 4.701186 6.397548 7.562396 6.844221 7.029959 3.116170 2.567237 1.794347 1.773651 0.000000 C8H16O 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 0 112.08500000000001 AuxInfo=1/0/N:9,4,5,6,8,3,7,2,1/E:(2,3,4)/CRV:7.3,9.1/rA:25O1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s7;s8;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8150456 0.8885969 0.8268532 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= 3741 NPrTT= 18382 LenC2= 3628 LenP2D= 12847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.10D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.838879351371 -388.947290205295 -0.108410853923 -389.046658220831 -0.099368015536 -388.352668341290 0.693989879541 -389.070192448280 -0.717524106990 -389.144111298647 -0.073918850366 -389.144644647880 -0.000533349234 -389.144730156390 -0.000085508510 -389.144734556909 -0.000004400519 -389.144892698990 -0.000158142081 -389.144892763648 -0.000000064659 -389.144892807869 -0.000000044220 -389.144892927074 -0.000000119205 -389.144892928957 -0.000000001883 -389.144892929099 -0.000000000142 -389.144892929104 -0.000000000006 -389.144892929 16 3.870310649657e+02 -1.859406118595e+03 6.059122473941e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29226539. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29230150. 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= 7503 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= 3.97D-15 1.28D-09 XBig12= 9.71D+01 3.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 2.23D+01 7.94D-01. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 8.94D-03 1.24D-02. 75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 3.21D-06 1.65D-04. 27 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 1.32D-10 1.34D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 3.05D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 330 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.462 0.661 86.006 -1.373 1.894 77.688 140.258 -4.005 156.717 -1.290 8.802 126.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT723.900S 2017-11-28T00:45:54.000+01:00 -18.75051 -9.98403 -9.92258 -9.90632 -9.90045 -9.88488 -9.88449 -9.88282 -9.87288 -0.94515 -0.74850 -0.70474 -0.64770 -0.61819 -0.61081 -0.57416 -0.48906 -0.45921 -0.42262 -0.41857 -0.40476 -0.39297 -0.37775 -0.36600 -0.35144 -0.33858 -0.32954 -0.32301 -0.31587 -0.31377 -0.30988 -0.29598 -0.28575 -0.28112 -0.27717 -0.19320 -0.06144 0.06741 0.08571 0.10013 0.11313 0.11630 0.12144 0.13020 0.14199 0.14849 0.15375 0.15677 0.16768 0.16994 0.17706 0.17794 0.18225 0.18672 0.19412 0.19966 0.21643 0.22933 0.23430 0.24606 0.26050 0.27416 0.28592 0.28849 0.29346 0.30692 0.32066 0.32980 0.34831 0.35702 0.37076 0.37998 0.39125 0.39563 0.42287 0.44035 0.45356 0.48151 0.49365 0.50789 0.51656 0.53179 0.54168 0.62485 0.63550 0.71854 0.76283 0.78934 0.84644 0.87578 0.90770 0.93907 0.96035 0.96980 0.98534 1.00972 1.04383 1.04885 1.08070 1.09075 1.10199 1.11518 1.13172 1.13265 1.17528 1.18346 1.20203 1.27598 1.29034 1.30446 1.35366 1.40059 1.69130 22.42348 22.53538 22.57974 22.63641 22.64441 22.65462 22.66387 22.67849 41.55055 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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.214020 0.305202 -0.500612 -0.712642 -0.724719 -0.712884 0.209242 -0.494972 -0.674038 0.226735 0.205169 0.199219 0.259905 0.204561 0.202741 0.226290 0.214860 0.216165 0.207874 0.213782 0.240137 0.234197 0.208920 0.225640 0.233251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.214020 0.305202 -0.068708 -0.048956 -0.080829 -0.075064 0.209242 -0.020638 -0.006228 0.00000 3.27137172e-01 -1.07427111e+00 -2.72798167e-01 1.02461737e+02 6.61192538e-01 8.60061874e+01 -1.37286932e+00 1.89381189e+00 7.76878448e+01 -19.7136 0.0002 0.0003 0.0005 2.3633 12.1798 38.4076 54.4184 98.0652 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 37.8936 54.3682 97.8845 154.9550 189.8819 200.0285 238.5282 252.0051 280.4834 283.6954 299.3820 364.3920 387.5000 405.0643 426.4221 512.0814 621.0493 712.7981 761.0604 813.8927 882.3847 911.4404 926.8760 933.2898 945.5920 1002.4537 1006.5689 1024.3148 1058.5414 1068.2154 1111.7268 1176.2209 1204.7178 1230.0639 1244.2967 1278.9160 1302.4843 1335.8039 1372.8926 1379.7308 1394.6379 1403.7025 1428.6412 1448.2498 1458.1591 1464.2514 1467.6942 1469.0112 1477.7390 1479.0465 1486.6627 1494.3320 1621.8176 2958.5086 2964.1640 2967.0596 2975.1450 2981.2995 2996.3057 3002.8167 3045.0725 3058.2680 3063.3117 3065.3428 3066.5940 3071.5739 3092.1539 3092.7562 3098.7038 4.2307 2.1128 2.0519 2.4705 1.3297 1.0472 1.5897 1.7002 1.9296 1.2381 2.3452 2.4139 2.5034 2.2815 1.9919 2.3350 2.9624 2.7054 2.3514 1.8329 2.1708 2.0641 1.6223 1.5144 1.2163 1.8436 1.3700 1.5545 1.6766 1.7410 1.8964 1.6659 2.2519 2.5398 1.3083 2.0079 1.5775 1.9560 1.2078 1.2022 1.2105 1.2088 1.0963 1.0984 1.0500 1.0505 1.0485 1.0396 1.0504 1.0608 1.0570 1.0577 7.6176 1.0616 1.0349 1.0356 1.0393 1.0548 1.0369 1.0954 1.1034 1.1001 1.0997 1.0992 1.0996 1.0983 1.1003 1.0987 1.0996 0.0036 0.0037 0.0116 0.0350 0.0282 0.0247 0.0533 0.0636 0.0894 0.0587 0.1238 0.1888 0.2215 0.2206 0.2134 0.3608 0.6732 0.8099 0.8024 0.7154 0.9958 1.0103 0.8211 0.7772 0.6408 1.0916 0.8178 0.9610 1.1069 1.1705 1.3809 1.3579 1.9256 2.2642 1.1935 1.9350 1.5768 2.0564 1.3413 1.3484 1.3871 1.4033 1.3183 1.3574 1.3154 1.3271 1.3308 1.3218 1.3515 1.3672 1.3765 1.3916 11.8051 5.4747 5.3575 5.3717 5.4201 5.5235 5.4847 5.8195 6.0279 6.0624 6.0801 6.0854 6.0923 6.1053 6.1984 6.1917 6.2210 2.9350 0.3755 2.1765 1.6973 0.1347 0.0645 1.1375 3.6382 0.0081 0.4578 2.1013 1.7067 0.6503 0.0799 1.6922 1.9859 3.8722 1.0340 3.2701 9.1177 0.4562 4.5016 1.2735 0.4465 0.0276 14.4952 4.8065 4.4265 6.0320 7.4240 23.0713 28.6966 19.2156 43.5845 1.6310 7.9445 20.6935 50.7076 22.6690 27.9655 20.8609 13.5792 23.2333 4.6811 1.2507 2.3718 0.1561 12.3311 12.6683 11.1522 16.4095 22.0543 85.2199 22.6797 39.1365 25.9741 34.8964 18.2533 27.0108 12.1053 8.1856 3.2147 0.5470 68.5403 36.7718 92.5084 34.7763 18.0538 28.7349 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.09 0.30 0.03 0.03 -0.02 -0.02 -0.01 0.04 0.12 0.06 -0.16 0.04 0.15 0.08 -0.03 -0.09 -0.02 -0.01 -0.03 0.09 -0.05 -0.01 -0.11 -0.11 -0.03 -0.20 -0.08 -0.01 0.01 -0.02 -0.01 0.05 0.13 0.09 -0.17 0.15 0.14 -0.18 0.13 -0.04 -0.23 -0.02 0.14 0.18 0.07 0.24 0.06 0.06 0.18 0.06 0.01 -0.04 -0.07 -0.08 -0.12 0.10 -0.07 -0.19 -0.10 -0.12 -0.06 -0.12 0.04 0.07 -0.15 -0.12 -0.01 -0.31 -0.19 -0.09 -0.16 -0.05 0.01 -0.19 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.02 -0.06 0.04 -0.04 -0.01 0.03 0.12 -0.07 -0.01 0.03 0.08 -0.06 -0.01 -0.03 0.05 -0.01 -0.02 0.12 -0.11 0.11 -0.14 -0.04 -0.09 0.00 -0.02 -0.08 0.09 0.01 0.01 -0.02 -0.04 -0.07 0.10 -0.13 0.05 0.03 0.16 -0.07 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