Gaussian 09 GINC-KIMIK2027 CBGUSER 000145991 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:9,2,3,4,5,6,10,8,7,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.1/rA:24O1CCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12235.inp" -scrdir="/scratch/" chk=000145991.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 9 9 9 10 10 3 4 11 12 5 13 14 6 15 16 7 17 18 7 19 20 8 9 10 21 22 23 24 1.2254 1.5295 1.5296 1.0969 1.0958 1.5293 1.096 1.0976 1.5294 1.0975 1.0961 1.5063 1.0975 1.0938 1.5065 1.0895 1.0977 1.3408 1.4919 1.4823 1.0953 1.095 1.0947 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 6 7 7 9 8 8 8 21 21 22 1 1 8 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 9 9 9 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 8 8 9 10 10 21 22 23 22 23 23 8 24 24 111.5571 109.4221 109.6643 109.424 109.6602 107.0034 111.84 109.5021 109.3069 109.5961 109.5597 106.9097 111.8338 109.3194 109.3863 109.6151 109.635 106.9257 110.7529 109.3718 108.1951 108.5225 113.4504 106.4069 110.7646 105.6215 109.2682 116.4464 108.2883 106.2067 115.0893 122.4542 122.4487 124.2154 117.1452 118.6393 111.44 111.4887 110.6981 106.2645 107.4869 109.2814 122.8019 119.6244 117.4224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 4 4 19 19 20 20 5 5 6 6 7 7 7 10 10 10 7 7 9 9 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 6 8 6 8 6 8 5 8 5 8 5 8 9 10 9 10 21 22 23 21 22 23 1 24 1 24 -54.4805 -176.1657 67.0247 66.747 -54.9382 -171.7479 -176.1705 62.1443 -54.6653 54.4559 -67.1236 176.1064 -66.7705 171.65 54.8801 176.1482 54.5687 -62.2013 52.5708 -66.9893 177.4965 174.2019 54.6417 -60.8724 -68.7884 171.6514 56.1373 -52.5297 -179.4414 66.6832 68.8793 -58.0325 -171.9079 -174.0368 59.0514 -54.824 -52.8264 126.1783 67.2425 -113.7527 -174.7207 4.284 52.8118 -126.193 173.4921 -5.5127 -66.9897 114.0054 -0.022 -179.9991 178.9099 -1.0672 169.226 50.673 -71.2047 -10.7972 -129.3502 108.7721 150.0102 -34.485 -29.9682 145.5365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3787 LenP2D= 13590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.27D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00517 0.00605 0.00629 0.00829 0.01379 0.01595 0.02210 0.02571 0.02779 0.04012 0.04170 0.04423 0.04898 0.05030 0.05628 0.06063 0.06236 0.06872 0.06905 0.07152 0.07657 0.08082 0.08102 0.08200 0.08232 0.09027 0.09195 0.09500 0.12078 0.12309 0.15456 0.15858 0.15992 0.16081 0.16454 0.16974 0.22459 0.23155 0.24861 0.26470 0.27823 0.28500 0.29408 0.30214 0.30901 0.31663 0.32232 0.33363 0.33832 0.33908 0.33949 0.33957 0.34008 0.34075 0.34107 0.34130 0.34148 0.34223 0.34269 0.34328 0.34687 0.36085 0.49978 0.63994 0.86091 RFO step: Lambda=-3.92750177D-08. 1 2 3 0.00182310 0.00000177 0.00000000 0.00000108 0.00000054 0.00000054 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 D58 D59 D60 D61 D62 2.39531 2.91978 2.92033 2.09725 2.09175 2.94627 2.09145 2.09430 2.94503 2.09432 2.09133 2.87433 2.10034 2.08254 2.87999 2.08180 2.09929 2.61741 2.87830 2.79837 2.08391 2.08900 2.08951 2.10465 1.93867 1.90617 1.92282 1.90627 1.92384 1.86445 1.94207 1.92935 1.91234 1.90713 1.90266 1.86864 1.94365 1.91254 1.92758 1.90340 1.90589 1.86913 1.93933 1.88294 1.92253 1.89551 1.95058 1.87016 1.93689 1.91299 1.88122 1.97698 1.88807 1.86368 1.95764 2.12745 2.19761 2.15005 2.11854 2.01458 1.90070 1.95215 1.95509 1.88819 1.88610 1.87938 2.16417 2.08023 2.03879 -0.94943 -3.07190 1.15593 1.15420 -0.96828 -3.02364 -3.08630 1.07442 -0.98094 0.95095 -1.15648 3.07169 -1.15261 3.02314 0.96813 3.08722 0.97980 -1.07521 0.95943 -1.11657 3.13071 3.09479 1.01879 -1.01711 -1.15161 3.05557 1.01967 -0.95925 3.12733 1.10523 1.15353 -1.04307 -3.06517 -3.09257 0.99401 -1.02809 -0.97779 2.13212 1.09065 -2.08263 -3.13311 -0.02321 0.97706 -2.13131 3.13752 0.02915 -1.08328 2.09154 0.02425 -3.12215 3.12961 -0.01680 3.13138 1.04537 -1.06657 -0.00567 -2.09167 2.07957 3.13581 -0.00482 -0.01024 3.13231 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -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 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00025 -0.00005 -0.00010 0.00001 -0.00001 -0.00010 0.00000 0.00001 0.00012 0.00002 -0.00002 -0.00004 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00014 0.00014 -0.00022 -0.00004 -0.00005 -0.00001 -0.00009 -0.00020 0.00006 0.00006 0.00002 0.00008 -0.00002 0.00000 0.00003 -0.00008 0.00006 0.00003 -0.00004 0.00007 0.00000 0.00006 -0.00001 -0.00013 0.00000 0.00054 -0.00002 -0.00008 -0.00024 -0.00008 -0.00013 0.00004 -0.00029 0.00003 -0.00012 0.00020 0.00016 0.00018 0.00011 -0.00028 -0.00001 0.00003 -0.00003 -0.00010 0.00005 -0.00023 -0.00006 0.00022 0.00013 0.00002 -0.00021 0.00019 -0.00011 -0.00020 -0.00012 -0.00017 -0.00026 -0.00018 -0.00011 -0.00021 -0.00013 0.00059 0.00056 0.00052 0.00063 0.00059 0.00055 0.00059 0.00055 0.00052 -0.00056 -0.00056 -0.00035 -0.00048 -0.00048 -0.00027 -0.00048 -0.00048 -0.00027 -0.00014 0.00020 0.00015 -0.00009 0.00024 0.00019 -0.00017 0.00017 0.00012 0.00107 0.00159 0.00121 0.00173 0.00085 0.00136 -0.00090 -0.00145 -0.00134 -0.00189 -0.00108 -0.00163 -0.00113 -0.00177 -0.00053 -0.00117 0.00126 0.00137 0.00132 0.00186 0.00197 0.00193 0.00082 0.00040 0.00023 -0.00019 -0.00009 0.00002 0.00001 -0.00002 -0.00001 -0.00009 -0.00001 -0.00001 -0.00008 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00004 0.00002 0.00001 -0.00004 -0.00003 0.00008 0.00004 0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00007 0.00004 -0.00004 -0.00007 0.00001 -0.00001 0.00004 -0.00006 0.00007 -0.00005 0.00004 -0.00004 0.00018 0.00004 0.00003 -0.00012 -0.00004 -0.00010 0.00017 -0.00001 -0.00006 -0.00001 0.00000 -0.00012 0.00008 -0.00011 0.00004 -0.00002 0.00003 -0.00001 0.00010 -0.00002 0.00007 -0.00015 0.00002 -0.00002 -0.00007 0.00007 0.00000 0.00007 0.00008 0.00010 0.00003 0.00004 0.00006 0.00004 0.00005 0.00007 -0.00006 0.00002 0.00006 -0.00001 0.00006 0.00011 -0.00003 0.00004 0.00009 -0.00024 -0.00022 -0.00015 -0.00019 -0.00017 -0.00010 -0.00024 -0.00022 -0.00014 0.00020 0.00009 0.00026 0.00012 0.00001 0.00019 0.00006 -0.00005 0.00013 0.00049 0.00102 0.00057 0.00110 0.00035 0.00089 -0.00046 -0.00102 -0.00034 -0.00090 -0.00049 -0.00104 -0.00049 -0.00056 0.00012 0.00005 0.00051 0.00065 0.00065 0.00058 0.00071 0.00071 -0.00040 -0.00031 -0.00046 -0.00037 0.00015 -0.00002 -0.00009 -0.00001 -0.00001 -0.00020 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00004 0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00009 0.00011 -0.00014 -0.00001 -0.00002 -0.00005 -0.00007 -0.00020 0.00004 0.00007 0.00000 0.00010 0.00000 0.00007 0.00007 -0.00013 -0.00001 0.00005 -0.00006 0.00012 -0.00005 0.00013 -0.00006 -0.00010 -0.00004 0.00071 0.00002 -0.00006 -0.00037 -0.00012 -0.00022 0.00021 -0.00029 -0.00003 -0.00012 0.00021 0.00004 0.00026 0.00001 -0.00024 -0.00003 0.00007 -0.00004 -0.00001 0.00003 -0.00017 -0.00021 0.00025 0.00011 -0.00005 -0.00014 0.00019 -0.00004 -0.00012 -0.00002 -0.00014 -0.00022 -0.00012 -0.00007 -0.00016 -0.00005 0.00054 0.00058 0.00058 0.00062 0.00066 0.00066 0.00056 0.00060 0.00060 -0.00080 -0.00078 -0.00050 -0.00068 -0.00066 -0.00037 -0.00072 -0.00070 -0.00041 0.00006 0.00029 0.00041 0.00003 0.00025 0.00038 -0.00011 0.00012 0.00024 0.00156 0.00261 0.00178 0.00283 0.00120 0.00225 -0.00136 -0.00247 -0.00168 -0.00279 -0.00157 -0.00267 -0.00162 -0.00233 -0.00041 -0.00112 0.00177 0.00201 0.00197 0.00244 0.00268 0.00264 0.00042 0.00010 -0.00023 -0.00056 2.39547 2.91976 2.92025 2.09724 2.09174 2.94608 2.09144 2.09430 2.94507 2.09432 2.09132 2.87429 2.10040 2.08253 2.88001 2.08178 2.09928 2.61751 2.87841 2.79824 2.08390 2.08899 2.08945 2.10458 1.93846 1.90620 1.92289 1.90627 1.92393 1.86445 1.94214 1.92942 1.91222 1.90712 1.90271 1.86859 1.94377 1.91248 1.92770 1.90334 1.90579 1.86909 1.94004 1.88296 1.92248 1.89515 1.95046 1.86993 1.93710 1.91269 1.88119 1.97686 1.88828 1.86372 1.95790 2.12746 2.19737 2.15002 2.11861 2.01455 1.90069 1.95218 1.95493 1.88799 1.88635 1.87949 2.16412 2.08009 2.03898 -0.94946 -3.07202 1.15591 1.15406 -0.96850 -3.02375 -3.08637 1.07426 -0.98099 0.95149 -1.15591 3.07228 -1.15200 3.02380 0.96880 3.08778 0.98039 -1.07461 0.95862 -1.11736 3.13021 3.09411 1.01814 -1.01748 -1.15234 3.05487 1.01925 -0.95919 3.12762 1.10565 1.15356 -1.04282 -3.06479 -3.09268 0.99413 -1.02785 -0.97622 2.13473 1.09243 -2.07980 -3.13191 -0.02095 0.97570 -2.13378 3.13584 0.02636 -1.08484 2.08886 0.02263 -3.12448 3.12920 -0.01791 3.13315 1.04739 -1.06460 -0.00323 -2.08899 2.08220 3.13623 -0.00473 -0.01047 3.13176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.008679 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575317e-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 9 9 9 10 10 3 4 11 12 5 13 14 6 15 16 7 17 18 7 19 20 8 9 10 21 22 23 24 1.2675 1.5451 1.5454 1.1098 1.1069 1.5591 1.1067 1.1083 1.5584 1.1083 1.1067 1.521 1.1115 1.102 1.524 1.1016 1.1109 1.3851 1.5231 1.4808 1.1028 1.1055 1.1057 1.1137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 6 7 7 9 8 8 8 21 21 22 1 1 8 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 4 4 19 19 20 20 5 5 6 6 7 7 7 10 10 10 7 7 9 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 6 8 6 8 6 8 5 8 5 8 5 8 9 10 9 10 21 22 23 21 22 23 1 24 1 -54.3981 -176.007 66.2298 66.1306 -55.4783 -173.2416 -176.8317 61.5595 -56.2038 54.4852 -66.2615 175.9951 -66.0399 173.2134 55.47 176.8849 56.1382 -61.6052 54.9712 -63.9749 179.3763 177.3185 58.3724 -58.2764 -65.9826 175.0714 58.4226 -54.9609 179.183 63.3253 66.0925 -59.7636 -175.6213 -177.1914 56.9525 -58.9052 -56.023 122.1613 62.4899 -119.3258 -179.514 -1.3297 55.9813 -122.1152 179.7669 1.6704 -62.0671 119.8363 1.3896 -178.886 179.3133 -0.9623 179.4146 59.8954 -61.1102 -0.3248 -119.8441 119.1503 179.6688 -0.2762 -0.5866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,2,3,4,5,6,10,8,7,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.1/rA:24O1CCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.015541 0.000000 5.690656 1.529499 0.000000 4.976246 1.529568 2.529451 0.000000 4.831282 2.533463 1.529293 2.961454 0.000000 3.959489 2.533538 2.961186 1.529427 2.542241 0.000000 3.495522 2.914852 2.498019 2.498508 1.506283 1.506530 0.000000 2.380491 4.178345 3.590971 3.591479 2.496797 2.496951 1.340753 0.000000 2.936856 5.137041 4.154758 4.848443 2.988217 3.899072 2.504606 1.491931 0.000000 1.225397 5.011137 4.766546 4.006464 3.832873 2.825863 2.410028 1.482278 2.557907 0.000000 6.611263 1.096939 2.158342 2.158427 2.827192 2.827452 3.331301 4.668674 5.642208 5.504935 0.000000 6.793357 1.095754 2.160553 2.160562 3.477004 3.477066 3.905078 5.096300 5.998615 5.876628 1.762651 0.000000 6.689573 2.158664 1.095997 3.473133 2.159684 3.947228 3.442645 4.498878 4.849309 5.767577 2.453138 2.502417 0.000000 5.474132 2.157365 1.097609 2.823203 2.160420 3.386134 2.811911 3.622249 4.047738 4.736382 3.059268 2.452367 1.762318 0.000000 4.681951 2.157487 2.824171 1.097476 3.387880 2.161145 2.813896 3.624458 4.796413 3.923384 3.059246 2.451900 3.820613 2.675921 0.000000 5.641919 2.157349 3.472259 1.096138 3.946806 2.160402 3.443411 4.500237 5.841574 4.685811 2.451143 2.501139 4.292733 3.819571 1.762505 0.000000 5.491163 2.828682 2.157931 3.388595 1.097495 2.839855 2.126901 3.152610 3.656740 4.394324 2.681449 3.825251 2.452044 3.061352 4.074186 4.194143 0.000000 4.968478 3.463472 2.140020 3.947472 1.093771 3.500463 2.185522 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13249 0.85920 0.97620 0.84687 1.05961 1.27741 1.04976 0.24533 0.42561 0.31271 1.17426 0.81425 0.72453 0.61099 0.89224 0.86270 0.92178 0.14633 0.05339 0.20256 1.17426 0.81424 0.72517 0.60816 0.88443 0.89120 0.89965 0.12174 0.11521 0.17769 1.17426 0.81423 0.72492 0.61054 0.86934 0.90222 0.90271 0.07865 0.15332 0.17952 1.17419 0.81415 0.72192 0.67136 0.89304 0.90797 0.90620 0.13829 0.16743 0.18577 1.17418 0.81415 0.72173 0.66026 0.90731 0.89496 0.90644 0.17357 0.12936 0.18946 1.17444 0.81387 0.75634 0.40170 0.93762 0.89428 0.73224 -0.12583 -0.16312 0.14643 1.17434 0.81388 0.74914 0.42872 0.92738 0.88762 0.79862 -0.05002 -0.04584 0.22865 1.17414 0.81428 0.72476 0.69752 0.94193 0.88485 0.92847 0.25862 0.17277 0.20613 1.17458 0.81384 0.79628 0.48155 0.81141 0.91315 0.79048 0.11866 0.17990 0.13599 0.51837 0.28577 0.51943 0.26303 0.51979 0.26784 0.51749 0.26849 0.51733 0.26651 0.51976 0.26698 0.51441 0.26822 0.52015 0.23876 0.52134 0.25703 0.51536 0.27165 0.51078 0.23262 0.51299 0.25896 0.51196 0.25052 0.52400 0.29926 3.8887 0.9940 -1.4320 4.2615 -72.7676 -58.6728 -61.1959 -4.1037 4.0217 1.6836 -8.5555 5.5393 3.0162 -4.1037 4.0217 1.6836 34.8069 -4.5527 0.5281 -2.9285 14.8901 -14.5301 -0.8576 -1.5137 -2.4266 -4.7941 -1668.0742 -572.8747 -162.3840 -40.8599 43.2519 15.0252 -4.3142 -7.5776 -5.2354 -354.0835 -282.1374 -122.8208 9.6488 1.7099 4.8046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,2,3,4,5,6,10,8,7,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.1/rA:24O1CCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.392182 0.000000 5.954802 1.545083 0.000000 5.416799 1.545375 2.548109 0.000000 4.968781 2.562425 1.559099 2.976763 0.000000 4.317308 2.563505 2.979275 1.558442 2.526906 0.000000 3.668912 2.976107 2.540260 2.540046 1.521029 1.524026 0.000000 2.428713 4.264597 3.638743 3.672699 2.541291 2.591802 1.385076 0.000000 2.862074 5.201654 4.172901 4.929830 3.022681 3.998013 2.558907 1.523129 0.000000 1.267544 5.184262 4.863739 4.195769 3.910405 3.050398 2.499510 1.480836 2.539617 0.000000 6.952990 1.109816 2.178919 2.179253 2.847350 2.848165 3.395984 4.772443 5.720289 5.709415 0.000000 7.223025 1.106906 2.189042 2.190046 3.523769 3.524861 3.977394 5.185673 6.063578 6.050190 1.779914 0.000000 6.911260 2.193704 1.106748 3.511580 2.189665 3.976638 3.489780 4.542771 4.842612 5.858909 2.495083 2.547109 0.000000 5.739941 2.182337 1.108255 2.840230 2.187448 3.402120 2.827108 3.618931 4.019087 4.763214 3.093163 2.498704 1.781296 0.000000 5.148523 2.182744 2.840733 1.108264 3.400252 2.187430 2.827463 3.655447 4.839039 4.039524 3.093523 2.499641 3.856722 2.684381 0.000000 6.108803 2.192617 3.510636 1.106682 3.973684 2.188114 3.489837 4.590014 5.936569 4.897775 2.493793 2.546992 4.357373 3.855698 1.781570 0.000000 5.605097 2.812814 2.174960 3.357984 1.111454 2.780934 2.151178 3.241078 3.754531 4.518779 2.644512 3.826976 2.486897 3.088602 4.054333 4.168321 0.000000 5.002443 3.516968 2.197543 3.987292 1.102033 3.493050 2.184218 2.665860 2.536382 4.144585 3.841241 4.360625 2.516692 2.514408 4.241053 5.026351 1.781080 0.000000 3.849345 3.512885 3.994960 2.189645 3.503740 1.101643 2.205218 2.774075 4.293462 2.649660 3.832204 4.355215 5.033016 4.252366 2.514622 2.497952 3.793761 4.363009 0.000000 5.027410 2.806871 3.350861 2.172674 2.771385 1.110894 2.147816 3.278590 4.585010 3.786330 2.638105 3.822136 4.161280 4.047861 3.087373 2.486904 2.561385 3.779474 1.776053 0.000000 2.328521 6.173675 5.213861 5.734166 4.101451 4.742128 3.436932 2.150401 1.102756 2.533320 6.727060 7.014032 5.917354 4.966613 5.538372 6.690979 4.808993 3.634041 4.818387 5.372034 0.000000 3.627504 5.483158 4.379116 5.402638 3.025172 4.369718 2.907599 2.189805 1.105454 3.288450 5.819522 6.411867 4.873014 4.445173 5.505602 6.393389 3.487457 2.366662 4.788351 4.714662 1.788578 0.000000 3.616019 5.057455 3.848193 4.984210 3.024763 4.371927 2.917866 2.192109 1.105719 3.285998 5.701224 5.778925 4.419702 3.473409 4.758055 6.058142 3.931741 2.365869 4.793439 5.053700 1.787439 1.785248 0.000000 2.055238 5.002654 5.023390 3.775794 4.230228 2.649902 2.711093 2.218381 3.545363 1.113733 5.475157 5.836587 6.078837 5.007371 3.676018 4.264682 4.729455 4.714668 1.899568 3.365906 3.643726 4.226240 4.228978 0.000000 2.5030798 0.7956200 0.6507042 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3775 LenP2D= 13495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.28D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.714004544723 -425.804552036788 -0.090547492065 -425.901301039459 -0.096749002670 -424.874681635945 1.026619403514 -425.840556389610 -0.965874753665 -425.969794973136 -0.129238583526 -425.971699780808 -0.001904807672 -425.971898510506 -0.000198729698 -425.971934198642 -0.000035688136 -425.971996508800 -0.000062310158 -425.971996589649 -0.000000080849 -425.971996632551 -0.000000042902 -425.971996740269 -0.000000107718 -425.971996755027 -0.000000014758 -425.971996755277 -0.000000000250 -425.971996755330 -0.000000000053 -425.971996755328 0.000000000001 -425.971996755 17 4.244285181208e+02 -2.058782197575e+03 6.745374987235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52992225e+00 3.91075195e-01 -5.63380221e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049799137 -0.004630481 0.030074134 0.001711626 -0.000584516 0.002999922 0.008671392 -0.000483631 0.001682512 0.010042259 -0.000534560 0.001448010 -0.000076416 -0.000257303 0.001212050 0.008299039 -0.002682027 -0.002043281 0.018551775 -0.000630799 -0.008816492 -0.021558147 -0.010293434 -0.003595899 -0.009158432 0.005621190 0.003187566 0.024331207 0.014214903 -0.018119747 0.003393926 0.000050392 -0.007344403 0.006230417 -0.001317375 0.004068436 0.004650334 0.005908709 0.000244115 -0.002866721 0.000315090 0.006256466 -0.003239513 -0.000500583 0.006219639 0.001971286 -0.006972395 -0.001208399 0.004682465 0.000055529 -0.008134070 -0.006645333 0.003519045 0.000099366 -0.009788949 -0.000781767 -0.000156752 0.005699845 -0.000306052 -0.007797623 -0.005052347 -0.002692304 0.002676486 0.004038393 0.005121424 -0.002548698 0.000744538 0.006060983 0.005579314 0.005166495 -0.008200039 -0.005982651 0.049799137 0.009780209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.987384085678 -425.987396841007 -0.000012755329 -425.987396376958 0.000000464050 -425.987396944604 -0.000000567646 -425.987396948828 -0.000000004225 -425.987396956049 -0.000000007220 -425.987396956315 -0.000000000267 -425.987396956333 -0.000000000017 -425.987396956331 0.000000000002 -425.987396956 9 4.237174956431e+02 -2.039311374901e+03 6.651950412703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.747312 -9.969419 -9.933034 -9.915965 -9.910017 -9.907313 -9.905685 -9.905242 -9.901956 -9.884075 -0.934648 -0.776558 -0.721582 -0.684289 -0.658607 -0.604471 -0.563373 -0.544040 -0.510032 -0.462562 -0.454094 -0.409034 -0.404108 -0.390082 -0.377207 -0.369383 -0.359935 -0.354724 -0.337205 -0.328334 -0.324316 -0.318650 -0.309414 -0.297428 -0.286519 -0.275610 -0.218887 -0.191770 -0.089591 0.017059 0.079999 0.089776 0.092695 0.098252 0.104142 0.110824 0.127865 0.131060 0.145237 0.151353 0.156876 0.173686 0.175241 0.176283 0.181692 0.190559 0.196112 0.207292 0.211046 0.216683 0.221270 0.249151 0.258025 0.269875 0.287806 0.291896 0.295312 0.300841 0.315965 0.334579 0.340144 0.344167 0.355121 0.376649 0.382819 0.393392 0.406496 0.418440 0.448197 0.465120 0.466876 0.483097 0.497611 0.501280 0.511731 0.541862 0.554151 0.587282 0.650140 0.690408 0.713427 0.744094 0.767910 0.804516 0.837411 0.849584 0.905046 0.928851 0.943153 0.960925 0.989294 1.002027 1.019210 1.077249 1.097839 1.105441 1.115263 1.139754 1.154765 1.176338 1.196068 1.211735 1.240760 1.304656 1.342451 1.374465 1.456581 1.683801 22.362803 22.519253 22.550649 22.604034 22.622920 22.638931 22.652544 22.685818 22.760474 41.543585 29.117664 15.955678 15.956372 15.955214 15.956645 15.956459 15.958450 15.958493 15.958386 15.955814 2.653495 1.371075 1.478344 1.392282 1.480995 1.434624 1.415117 1.554851 1.335975 1.231485 1.011873 1.050172 1.083915 1.064931 1.143350 1.356007 1.316890 1.241434 1.588798 1.369775 1.564736 1.336415 1.168540 1.173228 1.246730 1.378747 1.429218 2.256572 1.811143 1.639219 1.188502 1.078545 0.983723 1.183557 1.075829 1.189634 0.982866 1.057243 1.112583 1.254037 1.092305 1.134666 1.419063 1.105721 1.197401 1.349062 1.324167 1.237293 1.130605 1.184189 1.363005 1.359363 1.360548 1.290456 1.530820 1.481196 1.276695 1.870654 1.575265 1.325658 1.838578 1.530867 1.727918 1.625498 1.684878 1.567353 2.003962 2.768688 2.150612 2.116337 1.990325 2.410266 2.542749 2.023323 2.591540 2.223092 2.520554 2.695233 1.562641 2.219377 1.678823 2.509003 2.289310 2.429343 2.957363 2.728489 2.829668 3.137950 3.045956 3.027607 2.833035 2.908770 3.065761 2.644060 2.591000 2.670087 2.727285 2.701029 2.756995 2.704769 2.888505 2.582151 2.694694 2.685103 2.740061 2.790900 2.881250 5.077541 57.416104 57.414360 57.398007 57.410608 57.390595 57.394130 57.365326 57.393523 57.400138 105.844445 4.237174956431D+02 PT1172.300S 2017-07-21T08:37:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C H H H H H H H H H H H H H H -0.185184 -0.403035 -0.411757 -0.409699 -0.580325 -0.571428 0.432027 0.087517 -0.803480 -0.215839 0.195864 0.217533 0.212379 0.214028 0.216163 0.213260 0.217371 0.241087 0.221628 0.212986 0.256599 0.228045 0.237523 0.176738 0.00000 -9.90731 -9.90568 -9.90524 -9.90196 -9.88407 -0.93465 -0.77656 -0.72158 -0.68429 -0.65861 -0.60447 -0.56337 -0.54404 -0.51003 -0.46256 -0.45409 -0.40903 -0.40411 -0.39008 -0.37721 -0.36938 -0.35993 -0.35472 -0.33721 -0.32833 -0.32432 -0.31865 -0.30941 -0.29743 -0.28652 -0.27561 -0.21889 -0.19177 -0.08959 0.01706 0.08000 0.08978 0.09270 0.09825 0.10414 0.11082 0.12787 0.13106 0.14524 0.15135 0.15688 0.17369 0.17524 0.17628 0.18169 0.19056 0.19611 0.20729 0.21105 0.21668 0.22127 0.24915 0.25802 0.26987 0.28781 0.29190 0.29531 0.30084 0.31596 0.33458 0.34014 0.34417 0.35512 0.37665 0.38282 0.39339 0.40650 0.41844 0.44820 0.46512 0.46688 0.48310 0.49761 0.50128 0.51173 0.54186 0.55415 0.58728 0.65014 0.69041 0.71343 0.74409 0.76791 0.80452 0.83741 0.84958 0.90505 0.92885 0.94315 0.96092 0.98929 1.00203 1.01921 1.07725 1.09784 1.10544 1.11526 1.13975 1.15477 1.17634 1.19607 1.21173 1.24076 1.30466 1.34245 1.37446 1.45658 1.68380 22.36280 22.51925 22.55065 22.60403 22.62292 22.63893 22.65254 22.68582 22.76047 41.54359 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 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 -18.74731 -9.96942 -9.93303 -9.91596 -9.91002 -9.90731 -9.90568 -9.90524 -9.90196 -9.88407 -0.93465 -0.77656 -0.72158 -0.68429 -0.65861 -0.60447 -0.56337 -0.54404 -0.51003 -0.46256 -0.45409 -0.40903 -0.40411 -0.39008 -0.37721 -0.36938 -0.35993 -0.35472 -0.33721 -0.32833 -0.32432 -0.31865 -0.30941 -0.29743 -0.28652 -0.27561 -0.21889 -0.19177 -0.08959 0.01706 0.08000 0.08978 0.09270 0.09825 0.10414 0.11082 0.12787 0.13106 0.14524 0.15135 0.15688 0.17369 0.17524 0.17628 0.18169 0.19056 0.19611 0.20729 0.21105 0.21668 0.22127 0.24915 0.25802 0.26987 0.28781 0.29190 0.29531 0.30084 0.31596 0.33458 0.34014 0.34417 0.35512 0.37665 0.38282 0.39339 0.40650 0.41844 0.44820 0.46512 0.46688 0.48310 0.49761 0.50128 0.51173 0.54186 0.55415 0.58728 0.65014 0.69041 0.71343 0.74409 0.76791 0.80452 0.83741 0.84958 0.90505 0.92885 0.94315 0.96092 0.98929 1.00203 1.01921 1.07725 1.09784 1.10544 1.11526 1.13975 1.15477 1.17634 1.19607 1.21173 1.24076 1.30466 1.34245 1.37446 1.45658 1.68380 22.36280 22.51925 22.55065 22.60403 22.62292 22.63893 22.65254 22.68582 22.76047 41.54359 0.58056 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12051 0.01170 0.02090 0.00283 0.01594 -0.02457 0.01087 0.03033 -0.02457 -0.01591 0.00930 -0.00757 0.01587 -0.00868 -0.00723 0.02918 -0.02625 0.01765 0.02688 -0.00028 0.00014 -0.01895 0.00030 0.00195 0.00223 0.00120 0.00002 0.00126 -0.00012 0.00059 0.00427 -0.01224 0.00072 -0.00961 0.00090 -0.00199 0.00535 -0.00734 0.00438 -0.00164 -0.01452 0.02839 -0.00014 -0.02404 0.01023 0.01684 -0.01171 -0.00287 0.00267 -0.01407 0.01833 0.00461 -0.01307 -0.01516 -0.00522 -0.00400 0.00188 -0.00090 -0.00235 0.00647 -0.00865 0.01225 0.01703 0.00002 0.00396 0.02099 0.00446 0.00365 0.01683 0.01260 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85914 0.97839 0.86442 1.06040 1.34081 0.95379 0.22813 0.45624 0.35432 1.17430 0.81428 0.72344 0.62649 0.88453 0.85376 0.91657 0.14504 0.05660 0.19919 1.17431 0.81426 0.72467 0.62430 0.87272 0.88595 0.88952 0.11815 0.11822 0.17243 1.17431 0.81427 0.72441 0.62471 0.86053 0.89500 0.89304 0.08189 0.14984 0.17341 1.17425 0.81416 0.72044 0.69377 0.88356 0.90213 0.89433 0.13555 0.16885 0.18421 1.17424 0.81417 0.71990 0.68381 0.89708 0.88702 0.89426 0.17895 0.13653 0.17848 1.17453 0.81387 0.75910 0.43574 0.91836 0.89024 0.70906 -0.10976 -0.16063 0.15017 1.17442 0.81393 0.74910 0.46843 0.90567 0.88389 0.78496 -0.07522 -0.05739 0.23185 1.17417 0.81431 0.72042 0.72794 0.94638 0.87249 0.91586 0.26689 0.17730 0.20564 1.17463 0.81392 0.79229 0.49224 0.85486 0.95476 0.67832 0.08383 0.17308 0.18416 0.51293 0.29603 0.51429 0.26969 0.51476 0.27503 0.51286 0.27659 0.51273 0.27605 0.51482 0.27419 0.50895 0.28044 0.51659 0.23835 0.51701 0.26498 0.50916 0.28322 0.50415 0.22062 0.50869 0.26305 0.50873 0.26617 0.51715 0.31492 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.228204 -0.394204 -0.394546 -0.391412 -0.571244 -0.564435 0.419337 0.120367 -0.821396 -0.202086 0.191033 0.216014 0.210214 0.210548 0.211216 0.210992 0.210602 0.245051 0.218001 0.207622 0.275230 0.228268 0.225103 0.167929 0.00000 1.94625744e+00 2.19515625e-01 -2.35307088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9469 0.5580 -0.5981 5.0141 -77.2312 -58.1868 -60.9080 -2.9948 0.9702 0.7636 -11.7892 7.2552 4.5340 -2.9948 0.9702 0.7636 68.1127 -8.8392 6.4080 -2.6940 11.1096 -3.2815 -0.6153 -2.5606 0.5229 -1.6324 -1910.1536 -561.5126 -161.3333 -22.2416 2.2870 34.2360 -13.9132 -21.8891 -15.5340 -367.4927 -294.8925 -121.8472 -1.4049 -4.7897 10.4415 0 -425.987397 3.017E-9 1.943E-5 -8.7649941,5.3940415,3.3709526,-2.2265556,0.7213274,0.5677288 C01 [X(C9H14O1)] 1.9462574 0.2195156 -0.2353071 @ -0.000028558 0.000019209 -0.000011810 0.000009998 -0.000023373 0.000021747 -0.000017349 0.000011686 -0.000029797 -0.000001488 0.000001373 -0.000034067 0.000029755 -0.000038864 0.000062979 -0.000009682 0.000025346 0.000016406 0.000031106 0.000011940 -0.000000391 -0.000030074 -0.000007868 -0.000001641 0.000018769 0.000021226 0.000032630 0.000039164 0.000009007 -0.000053683 -0.000001582 -0.000004495 0.000005522 -0.000003809 -0.000019465 -0.000002651 0.000003108 -0.000012123 0.000025497 0.000002221 -0.000019977 0.000014716 -0.000011329 -0.000014948 -0.000012370 -0.000015081 -0.000010802 -0.000015267 -0.000004505 0.000017538 0.000001022 0.000011489 0.000002047 0.000021714 -0.000004987 0.000003573 -0.000012754 -0.000007062 0.000002155 -0.000018234 -0.000003533 0.000016226 -0.000010779 -0.000013291 0.000012156 0.000015538 0.000013224 -0.000016385 0.000002774 -0.000006504 0.000014818 -0.000017102 124.09570000000001 AuxInfo=1/0/N:9,2,3,4,5,6,10,8,7,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.1/rA:24O1CCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000145991 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,2,3,4,5,6,10,8,7,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.1/rA:24O1CCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16041.inp" -scrdir="/scratch/" chk=000145991-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 000145991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000625 0.000139 0.083350 0.024405 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.234693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.4114286735 128 296 128 38 38 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 24 24 24 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 0 124.09570000000001 AuxInfo=1/0/N:9,2,3,4,5,6,10,8,7,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.1/rA:24O1CCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.392183 0.000000 5.954802 1.545084 0.000000 5.416799 1.545375 2.548109 0.000000 4.968781 2.562426 1.559100 2.976762 0.000000 4.317309 2.563505 2.979275 1.558442 2.526905 0.000000 3.668913 2.976107 2.540260 2.540046 1.521028 1.524025 0.000000 2.428714 4.264598 3.638743 3.672699 2.541291 2.591802 1.385077 0.000000 2.862075 5.201654 4.172900 4.929829 3.022681 3.998013 2.558907 1.523129 0.000000 1.267544 5.184263 4.863739 4.195769 3.910404 3.050398 2.499510 1.480836 2.539618 0.000000 6.952991 1.109815 2.178919 2.179253 2.847351 2.848165 3.395984 4.772443 5.720290 5.709416 0.000000 7.223026 1.106907 2.189042 2.190046 3.523769 3.524861 3.977394 5.185673 6.063578 6.050191 1.779914 0.000000 6.911260 2.193704 1.106747 3.511579 2.189665 3.976637 3.489779 4.542771 4.842611 5.858908 2.495083 2.547109 0.000000 5.739941 2.182337 1.108255 2.840230 2.187448 3.402120 2.827108 3.618931 4.019087 4.763215 3.093163 2.498705 1.781296 0.000000 5.148522 2.182744 2.840734 1.108265 3.400251 2.187430 2.827463 3.655447 4.839039 4.039524 3.093524 2.499641 3.856721 2.684382 0.000000 6.108803 2.192617 3.510637 1.106682 3.973684 2.188113 3.489837 4.590014 5.936568 4.897775 2.493793 2.546992 4.357373 3.855698 1.781570 0.000000 5.605098 2.812815 2.174961 3.357984 1.111454 2.780934 2.151178 3.241079 3.754531 4.518780 2.644512 3.826977 2.486897 3.088602 4.054334 4.168321 0.000000 5.002443 3.516968 2.197543 3.987292 1.102033 3.493049 2.184218 2.665860 2.536381 4.144585 3.841241 4.360626 2.516692 2.514408 4.241053 5.026351 1.781080 0.000000 3.849346 3.512885 3.994961 2.189645 3.503740 1.101644 2.205218 2.774076 4.293462 2.649660 3.832204 4.355215 5.033016 4.252367 2.514622 2.497952 3.793761 4.363009 0.000000 5.027410 2.806871 3.350862 2.172674 2.771385 1.110894 2.147816 3.278590 4.585010 3.786330 2.638106 3.822137 4.161280 4.047862 3.087374 2.486904 2.561386 3.779474 1.776053 0.000000 2.328522 6.173676 5.213861 5.734166 4.101450 4.742127 3.436932 2.150401 1.102756 2.533320 6.727060 7.014032 5.917353 4.966613 5.538372 6.690979 4.808993 3.634040 4.818388 5.372034 0.000000 3.627505 5.483158 4.379116 5.402638 3.025172 4.369718 2.907599 2.189805 1.105454 3.288449 5.819522 6.411868 4.873014 4.445172 5.505602 6.393389 3.487457 2.366662 4.788351 4.714663 1.788577 0.000000 3.616020 5.057456 3.848193 4.984210 3.024763 4.371927 2.917867 2.192109 1.105719 3.285998 5.701224 5.778925 4.419702 3.473409 4.758054 6.058141 3.931742 2.365869 4.793440 5.053701 1.787438 1.785248 0.000000 2.055239 5.002654 5.023391 3.775794 4.230228 2.649902 2.711093 2.218381 3.545364 1.113733 5.475157 5.836587 6.078837 5.007371 3.676018 4.264681 4.729456 4.714668 1.899568 3.365906 3.643726 4.226240 4.228978 0.000000 C9H14O 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 0 124.09570000000001 AuxInfo=1/0/N:9,2,3,4,5,6,10,8,7,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.1/rA:24O1CCCCCC3C3CC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s7;s8;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5030797 0.7956199 0.6507042 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= 3916 NPrTT= 19558 LenC2= 3775 LenP2D= 13495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.28D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.747021287951 -425.741790184287 0.005231103664 -425.891216963142 -0.149426778854 -425.924031893315 -0.032814930173 -425.982378019558 -0.058346126242 -425.986599975325 -0.004221955767 -425.987362839516 -0.000762864191 -425.987386760961 -0.000023921445 -425.987387178801 -0.000000417840 -425.987354003961 0.000033174840 -425.987354326199 -0.000000322237 -425.987354283670 0.000000042529 -425.987354335419 -0.000000051749 -425.987354336949 -0.000000001530 -425.987354337624 -0.000000000675 -425.987354337674 -0.000000000050 -425.987354337685 -0.000000000011 -425.987354338 17 4.237176572689e+02 -2.039311505722e+03 6.651950654415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35176048. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 3.56D+02 1.66D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 1.98D+02 2.43D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 2.22D-01 3.92D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 4.11D-05 5.75D-04. 33 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 3.27D-09 5.34D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 1.19D-13 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.163 -1.809 93.846 -7.093 -0.449 70.715 283.393 -12.115 146.024 -34.243 0.808 123.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT761.300S 2017-07-21T08:41:01.000+02:00 -18.74731 -9.96942 -9.93303 -9.91596 -9.91002 -9.90731 -9.90569 -9.90523 -9.90195 -9.88407 -0.93465 -0.77655 -0.72158 -0.68429 -0.65861 -0.60447 -0.56337 -0.54404 -0.51003 -0.46256 -0.45408 -0.40903 -0.40411 -0.39008 -0.37721 -0.36938 -0.35993 -0.35473 -0.33721 -0.32833 -0.32432 -0.31865 -0.30941 -0.29743 -0.28652 -0.27561 -0.21889 -0.19177 -0.08959 0.01707 0.08000 0.08977 0.09269 0.09826 0.10414 0.11082 0.12787 0.13106 0.14523 0.15135 0.15688 0.17368 0.17523 0.17627 0.18169 0.19056 0.19610 0.20729 0.21104 0.21667 0.22128 0.24914 0.25802 0.26987 0.28780 0.29190 0.29531 0.30084 0.31597 0.33455 0.34015 0.34416 0.35514 0.37666 0.38282 0.39339 0.40649 0.41844 0.44821 0.46512 0.46688 0.48310 0.49760 0.50131 0.51174 0.54186 0.55413 0.58728 0.65016 0.69044 0.71342 0.74408 0.76791 0.80453 0.83743 0.84959 0.90504 0.92885 0.94315 0.96093 0.98931 1.00203 1.01919 1.07725 1.09784 1.10544 1.11527 1.13975 1.15477 1.17633 1.19607 1.21174 1.24072 1.30466 1.34244 1.37447 1.45656 1.68381 22.36280 22.51925 22.55065 22.60404 22.62292 22.63893 22.65255 22.68582 22.76048 41.54358 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.228185 -0.393866 -0.395019 -0.391319 -0.571028 -0.565049 0.419704 0.120372 -0.821438 -0.202125 0.190964 0.215970 0.210285 0.210636 0.211181 0.210986 0.210530 0.245031 0.218081 0.207736 0.275232 0.228277 0.225113 0.167933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.228185 0.013068 0.025902 0.030848 -0.115467 -0.139232 0.419704 0.120372 -0.092817 -0.034192 0.00000 -1.92721232e+00 2.97082468e-01 2.98352241e-01 1.41163133e+02 -1.80860543e+00 9.38457403e+01 -7.09302825e+00 -4.49436584e-01 7.07146566e+01 -29.1513 -11.7227 -0.0001 0.0000 0.0003 11.7099 53.7120 86.7988 145.4451 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 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 53.5233 86.6455 145.4226 155.9346 170.6987 262.0790 279.5298 323.3663 371.4517 395.7241 414.2087 457.5936 485.5954 538.0230 670.3267 749.7878 781.1928 821.3073 850.1705 888.7569 895.4006 916.8414 949.9096 980.7218 1024.8760 1037.7648 1052.0253 1081.3320 1092.9992 1120.2221 1122.2881 1199.7702 1231.1591 1250.6423 1259.6380 1296.2543 1304.2427 1307.3848 1340.2225 1343.5422 1350.5832 1387.0360 1391.5750 1459.1469 1464.2176 1464.6112 1468.2030 1474.7410 1478.5125 1495.8698 1574.7462 1623.5450 2927.0655 2954.6735 2962.9991 2968.9931 2980.6737 2980.7463 2981.2403 3033.1401 3040.4571 3049.7486 3061.7944 3073.3508 3075.5613 3092.4954 3.7506 2.6715 1.2637 2.2227 2.4151 2.8251 2.0053 2.8804 3.2622 2.1057 2.8113 3.4871 1.6733 3.4402 2.8283 3.3803 1.4901 3.1582 1.4437 2.5657 2.5599 1.3689 1.6520 2.2107 1.9238 1.5299 1.8068 1.1591 1.5890 2.0083 2.0224 2.2829 1.3735 1.3055 1.2797 1.5399 1.8614 1.2952 1.5285 1.5408 1.5161 1.2687 1.2371 1.0884 1.0925 1.0934 1.0822 1.0868 1.0925 1.0507 7.3758 6.6700 1.0840 1.0683 1.0686 1.0631 1.0483 1.0507 1.0603 1.0962 1.1024 1.1034 1.0984 1.0912 1.0928 1.0979 0.0063 0.0118 0.0157 0.0318 0.0415 0.1143 0.0923 0.1775 0.2652 0.1943 0.2842 0.4302 0.2325 0.5867 0.7488 1.1197 0.5358 1.2552 0.6148 1.1941 1.2093 0.6780 0.8783 1.2528 1.1905 0.9707 1.1782 0.7985 1.1185 1.4849 1.5008 1.9361 1.2267 1.2031 1.1963 1.5245 1.8655 1.3043 1.6175 1.6387 1.6294 1.4380 1.4114 1.3654 1.3800 1.3819 1.3745 1.3926 1.4071 1.3853 10.7766 10.3587 5.4721 5.4950 5.5276 5.5211 5.4873 5.5000 5.5522 5.9416 6.0045 6.0464 6.0669 6.0728 6.0902 6.1860 0.9411 0.2002 1.0923 3.9483 5.3241 2.6720 1.5044 7.7103 4.5237 5.4947 0.7622 0.4076 0.5212 1.7074 0.9433 14.1293 1.6343 4.7001 11.6912 12.3137 6.5383 3.4141 0.1808 7.4630 7.5719 3.3428 26.1801 0.5326 0.4442 2.4130 1.6204 12.4678 1.3781 7.1102 4.3003 16.7466 23.0723 10.7281 3.8015 0.7946 0.5786 14.1386 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