Gaussian 09 GINC-KIMIK2019 CBGUSER 000260925 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:8,5,9,10,4,6,7,3,1,2/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3/rA:24OOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s5;s6;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25422.inp" -scrdir="/scratch/" chk=000260925.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260925 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 3 6 3 7 4 11 5 12 13 8 14 15 9 16 17 10 18 19 20 21 22 10 23 24 1.4228 1.4417 1.4333 1.4413 1.5292 1.1105 1.5317 1.1087 1.1083 1.5259 1.1101 1.108 1.4998 1.1084 1.1073 1.5007 1.1084 1.1067 1.096 1.0962 1.0961 1.3343 1.0924 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 8 8 14 1 1 1 9 9 16 2 2 2 10 10 18 5 5 5 20 20 21 6 6 10 7 7 9 1 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 6 7 2 4 11 4 11 11 5 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 10 23 23 9 24 24 117.8572 116.3491 110.769 114.6774 101.5226 103.7476 110.906 115.4371 111.0129 109.118 109.83 111.0573 110.7521 104.888 111.6531 109.3707 110.014 110.0621 109.7752 105.7983 111.9558 101.4415 110.1238 111.8396 111.1122 109.9852 111.852 101.3761 110.2539 111.919 110.9997 110.07 111.7091 111.6736 111.1077 107.3373 107.3735 107.4043 125.5671 113.673 120.7593 125.3538 113.8852 120.7603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 16 16 17 17 2 2 18 18 19 19 6 6 23 23 1 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 2 4 11 9 16 17 1 4 11 10 18 19 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 10 23 10 23 10 23 9 24 9 24 9 24 7 24 7 24 50.5127 -66.4853 168.3394 -83.1985 157.4069 40.9491 43.4285 166.9658 -68.5067 -84.6645 155.933 39.3587 -65.0562 172.2251 57.7645 174.0023 51.2837 -63.177 52.4579 -70.2607 175.2786 176.9939 54.9338 -60.8641 -61.4158 176.5241 60.7262 54.7072 -67.3528 176.8493 -60.5991 59.6242 179.5202 61.0623 -178.7145 -58.8185 177.1217 -62.6551 57.2409 28.7117 -151.5484 141.7895 -38.4706 -94.8819 84.8581 36.1717 -144.1317 149.1537 -31.1497 -87.4324 92.2642 -0.0328 -179.71 -179.7557 0.5672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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= 3768 LenP2D= 13273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.57D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00349 0.00388 0.00424 0.01106 0.01467 0.01791 0.01873 0.02977 0.03533 0.03572 0.04832 0.04858 0.05426 0.05512 0.05556 0.05627 0.06504 0.07351 0.07448 0.08111 0.08300 0.08615 0.09891 0.11643 0.11858 0.12174 0.12282 0.12390 0.12696 0.13853 0.15606 0.15892 0.16001 0.16008 0.16044 0.19911 0.20492 0.21382 0.21768 0.22379 0.23136 0.28995 0.29476 0.29947 0.30476 0.31689 0.32583 0.32643 0.32742 0.32752 0.32804 0.32827 0.32881 0.32882 0.33665 0.34112 0.34121 0.34296 0.34532 0.34858 0.35746 0.35856 0.38596 0.39844 0.56731 RFO step: Lambda=-4.08667360D-08. 1 2 0.00063291 0.00000029 0.00000112 0.00000109 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 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 2.77941 2.79333 2.74995 2.79266 2.89640 2.10065 2.91758 2.09189 2.09334 2.91662 2.09144 2.09616 2.86820 2.08631 2.09844 2.86640 2.08682 2.10190 2.09095 2.09106 2.08879 2.56471 2.07742 2.07747 2.00659 1.98827 1.94704 1.98785 1.78071 1.86089 1.93901 1.95014 1.96682 1.88161 1.90269 1.92512 1.92395 1.86007 1.95978 1.90308 1.90890 1.92230 1.91105 1.85579 1.96239 1.82513 1.93266 1.91870 1.93476 1.88572 1.96393 1.83160 1.91795 1.91926 1.93748 1.88948 1.93729 1.94051 1.94276 1.87778 1.88108 1.88165 2.18001 2.02495 2.07797 2.18017 2.02297 2.07978 0.75319 -1.35445 2.82450 -1.47336 2.72871 0.70163 0.87759 3.05789 -1.09662 -1.50100 2.69554 0.66756 -1.08808 3.06653 1.05388 3.03996 0.91139 -1.10126 0.91833 -1.21024 3.06030 3.10462 0.96924 -1.05338 -1.07476 3.07303 1.05042 0.97461 -1.16078 3.09980 -1.05518 1.03446 3.13268 1.06927 -3.12427 -1.02605 3.10404 -1.08950 1.00872 0.57847 -2.53893 2.60409 -0.51331 -1.59538 1.57041 0.53125 -2.58482 2.56620 -0.54986 -1.62650 1.54062 0.05731 -3.11058 -3.10916 0.00614 0.00000 -0.00001 0.00004 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00014 -0.00002 -0.00034 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00012 0.00000 0.00002 0.00008 0.00000 0.00006 0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00012 -0.00008 0.00008 -0.00005 0.00005 -0.00012 -0.00009 -0.00011 0.00000 0.00010 0.00001 0.00010 0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00004 -0.00009 0.00006 0.00009 -0.00010 0.00010 -0.00006 0.00024 0.00001 0.00014 -0.00026 -0.00006 -0.00007 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00016 0.00010 0.00005 0.00010 -0.00014 0.00002 0.00037 0.00040 0.00053 -0.00018 -0.00005 -0.00005 -0.00037 -0.00042 -0.00056 0.00054 0.00073 0.00074 -0.00072 -0.00071 -0.00077 -0.00079 -0.00078 -0.00084 -0.00076 -0.00074 -0.00080 -0.00043 -0.00042 -0.00046 -0.00057 -0.00055 -0.00059 -0.00038 -0.00036 -0.00041 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00003 -0.00024 -0.00003 -0.00028 -0.00008 -0.00037 -0.00017 -0.00057 -0.00019 -0.00059 -0.00020 -0.00089 -0.00050 0.00062 0.00022 0.00041 0.00002 0.00003 0.00002 0.00010 -0.00008 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00013 0.00005 -0.00009 0.00012 0.00007 0.00000 -0.00017 0.00006 -0.00008 0.00002 0.00017 -0.00007 -0.00006 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00007 -0.00002 0.00008 -0.00002 -0.00001 0.00002 -0.00005 0.00007 -0.00005 0.00004 -0.00009 0.00011 -0.00011 -0.00006 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00005 0.00006 -0.00001 0.00007 0.00000 -0.00006 0.00001 -0.00002 -0.00019 -0.00004 -0.00007 -0.00004 -0.00002 0.00008 0.00005 0.00014 0.00024 0.00037 -0.00027 -0.00015 -0.00027 -0.00024 -0.00012 -0.00024 -0.00007 0.00005 -0.00007 -0.00013 -0.00010 -0.00018 -0.00020 -0.00017 -0.00025 -0.00025 -0.00023 -0.00030 -0.00007 -0.00008 -0.00006 -0.00011 -0.00012 -0.00010 -0.00004 -0.00005 -0.00004 -0.00004 0.00020 0.00004 0.00028 -0.00002 0.00023 -0.00018 -0.00045 -0.00025 -0.00052 -0.00037 -0.00064 0.00012 0.00039 -0.00014 0.00014 -0.00005 -0.00012 0.00008 -0.00042 0.00005 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00009 0.00003 -0.00001 0.00011 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00009 0.00007 0.00003 0.00004 0.00014 -0.00005 -0.00011 -0.00006 -0.00017 -0.00008 0.00017 0.00003 -0.00005 0.00011 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00010 -0.00011 0.00014 0.00007 -0.00011 0.00012 -0.00012 0.00031 -0.00004 0.00018 -0.00035 0.00005 -0.00018 -0.00005 0.00000 -0.00004 0.00001 0.00005 0.00004 -0.00021 0.00017 0.00004 0.00018 -0.00014 -0.00004 0.00038 0.00038 0.00034 -0.00023 -0.00012 -0.00010 -0.00038 -0.00034 -0.00051 0.00068 0.00096 0.00111 -0.00099 -0.00086 -0.00104 -0.00103 -0.00090 -0.00108 -0.00082 -0.00069 -0.00087 -0.00056 -0.00052 -0.00064 -0.00076 -0.00072 -0.00084 -0.00064 -0.00059 -0.00071 -0.00012 -0.00014 -0.00012 -0.00015 -0.00016 -0.00014 -0.00007 -0.00009 -0.00006 -0.00028 0.00017 -0.00025 0.00020 -0.00039 0.00006 -0.00075 -0.00063 -0.00084 -0.00072 -0.00126 -0.00114 0.00073 0.00061 0.00028 0.00015 2.77936 2.79321 2.75003 2.79224 2.89645 2.10066 2.91754 2.09187 2.09335 2.91664 2.09144 2.09616 2.86829 2.08635 2.09843 2.86651 2.08685 2.10195 2.09097 2.09107 2.08879 2.56471 2.07741 2.07749 2.00669 1.98834 1.94708 1.98789 1.78085 1.86084 1.93889 1.95008 1.96665 1.88152 1.90287 1.92516 1.92390 1.86018 1.95977 1.90308 1.90889 1.92227 1.91100 1.85589 1.96228 1.82527 1.93274 1.91859 1.93488 1.88561 1.96424 1.83156 1.91813 1.91890 1.93753 1.88930 1.93724 1.94051 1.94272 1.87779 1.88113 1.88170 2.17980 2.02512 2.07801 2.18035 2.02282 2.07974 0.75356 -1.35406 2.82483 -1.47360 2.72859 0.70154 0.87721 3.05755 -1.09713 -1.50033 2.69650 0.66867 -1.08907 3.06567 1.05284 3.03893 0.91049 -1.10234 0.91751 -1.21093 3.05942 3.10406 0.96872 -1.05401 -1.07553 3.07231 1.04958 0.97398 -1.16137 3.09909 -1.05531 1.03432 3.13256 1.06913 -3.12443 -1.02619 3.10397 -1.08959 1.00866 0.57819 -2.53877 2.60384 -0.51312 -1.59576 1.57047 0.53050 -2.58545 2.56536 -0.55059 -1.62776 1.53948 0.05804 -3.10997 -3.10888 0.00629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000011 0.002636 0.000633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.289207e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 3 6 3 7 4 11 5 12 13 8 14 15 9 16 17 10 18 19 20 21 22 10 23 24 1.4708 1.4782 1.4552 1.4778 1.5327 1.1116 1.5439 1.107 1.1077 1.5434 1.1067 1.1092 1.5178 1.104 1.1104 1.5168 1.1043 1.1123 1.1065 1.1065 1.1053 1.3572 1.0993 1.0993 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 8 8 14 1 1 1 9 9 16 2 2 2 10 10 18 5 5 5 20 20 21 6 6 10 7 7 9 1 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 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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 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 6 6 6 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 16 16 17 17 2 2 18 18 19 19 6 6 23 1 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 4 11 9 16 17 1 4 11 10 18 19 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 20 21 22 20 21 22 20 21 22 10 23 10 23 10 23 9 24 9 24 9 24 7 24 7 43.1544 -77.604 161.8317 -84.4175 156.3435 40.2007 50.2823 175.2041 -62.8318 -86.0012 154.443 38.2486 -62.3425 175.6992 60.3829 174.1768 52.2186 -63.0978 52.6166 -69.3417 175.342 177.8818 55.5331 -60.354 -61.5795 176.0718 60.1847 55.8411 -66.5076 177.6053 -60.4576 59.2702 179.4892 61.2647 -179.0074 -58.7884 177.8484 -62.4238 57.7952 33.1437 -145.4701 149.2031 -29.4108 -91.4084 89.9777 30.4383 -148.099 147.0324 -31.5049 -93.1915 88.2712 3.2835 -178.2232 -178.1415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:8,5,9,10,4,6,7,3,1,2/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3/rA:24OOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s5;s6;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350539 0.000000 1.422814 1.433299 0.000000 2.485910 2.331227 1.529222 0.000000 3.049394 3.714018 2.522744 1.531655 0.000000 1.441750 2.834244 2.453589 3.101984 3.818242 0.000000 2.754257 1.441279 2.442413 3.680853 4.941789 3.075035 0.000000 4.430556 4.859739 3.883089 2.529644 1.525901 4.919298 6.197372 0.000000 2.438242 2.918110 3.196506 4.105270 5.107359 1.499806 2.519899 6.224537 0.000000 2.888655 2.437149 3.194649 4.309388 5.511236 2.521460 1.500745 6.702957 1.334294 0.000000 1.972006 2.103198 1.110485 2.242877 2.798700 3.301529 2.803507 4.254088 3.970197 3.802326 0.000000 3.410956 2.489443 2.162924 1.108681 2.189843 4.040552 3.919584 2.809448 4.826191 4.784287 2.647076 0.000000 2.750769 2.599817 2.171822 1.108326 2.185713 2.809746 3.880867 2.752132 3.786482 4.178289 3.138706 1.757550 0.000000 2.686044 4.043024 2.722204 2.169359 1.110077 3.364599 5.074096 2.173194 4.790838 5.406325 3.024641 3.100315 2.567258 0.000000 3.435687 4.017616 2.778886 2.176061 1.107990 4.497242 5.165610 2.167956 5.704508 5.946812 2.601563 2.536413 3.101480 1.769075 0.000000 1.985273 3.879209 3.270879 3.847719 4.199611 1.108443 4.025435 5.255526 2.171396 3.349367 3.951789 4.883670 3.579326 3.472985 4.863956 0.000000 2.098362 2.928083 2.622128 2.702196 3.492264 1.107253 3.542253 4.318986 2.161424 3.096768 3.650488 3.599549 2.058147 3.181665 4.368373 1.814828 0.000000 3.814357 1.983937 3.263568 4.305847 5.674055 4.072193 1.108385 6.826912 3.373514 2.173162 3.557672 4.281756 4.483502 5.957100 5.858501 5.067315 4.389302 0.000000 2.763785 2.099135 2.592252 4.045965 5.075597 3.444413 1.106681 6.468393 3.045759 2.160404 2.525030 4.340746 4.469694 5.131288 5.098947 4.211493 4.123820 1.815252 0.000000 4.586560 5.040223 4.204007 2.805800 2.183299 4.745660 6.355934 1.095997 6.036664 6.649453 4.804451 3.189315 2.574333 2.538200 3.092426 5.047332 3.964309 6.989457 6.768374 0.000000 5.054074 5.003320 4.229848 2.797719 2.183013 5.594911 6.413471 1.096201 6.770441 7.079914 4.542891 2.626981 3.090682 3.097124 2.542625 6.081293 4.954450 6.887771 6.731283 1.766044 0.000000 5.091616 5.801390 4.692068 3.487499 2.175883 5.642712 7.087071 1.096106 7.031159 7.578782 4.912349 3.811104 3.771682 2.515033 2.499648 5.809081 5.125709 7.772434 7.250805 1.766378 1.766891 0.000000 3.358509 3.977318 4.245310 5.038620 5.961886 2.181408 3.507508 6.984569 1.092431 2.112983 5.027720 5.794103 4.578854 5.539087 6.631765 2.444160 2.710260 4.251551 4.013657 6.673005 7.590447 7.755917 0.000000 3.958998 3.331525 4.242699 5.344524 6.590415 3.507893 2.184529 7.757460 2.112716 1.092100 4.781772 5.732664 5.170408 6.496982 7.011782 4.231937 4.049600 2.418882 2.760352 7.671677 8.095232 8.653152 2.451569 0.000000 2.9062334 0.7560956 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22.64890 22.67768 22.71394 41.53779 41.57800 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|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 -18.75926 -18.75504 -9.98630 -9.94544 -9.94194 -9.90063 -9.89947 -9.88731 -9.88592 -9.87486 -0.98232 -0.91527 -0.74113 -0.70976 -0.65509 -0.65031 -0.59959 -0.53197 -0.52461 -0.49180 -0.45917 -0.45156 -0.42498 -0.40899 -0.39993 -0.39216 -0.37341 -0.35713 -0.33877 -0.32919 -0.31938 -0.31013 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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 O 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 1.13230 0.85943 0.94221 0.87607 1.25950 1.04786 1.14472 0.43234 0.20428 0.33751 1.13233 0.85938 0.94144 0.89726 0.96887 1.26224 1.21286 0.15672 0.43439 0.39028 1.17457 0.81395 0.76907 0.48744 0.83281 0.73016 0.92620 0.03509 0.07432 0.19374 1.17426 0.81419 0.72716 0.61253 0.86600 0.92364 0.88724 0.06888 0.20935 0.13116 1.17427 0.81431 0.72345 0.59978 0.86335 0.91578 0.88743 0.05142 0.18286 0.13300 1.17436 0.81415 0.74833 0.61681 0.89339 0.87693 0.84543 0.09530 0.16000 0.12193 1.17436 0.81417 0.74854 0.61699 0.73074 0.93996 0.94457 0.03879 0.16300 0.15929 1.17422 0.81435 0.72644 0.67402 0.89371 0.92251 0.90364 0.16939 0.22935 0.19573 1.17443 0.81416 0.75827 0.46549 0.88642 0.92773 0.79192 0.03157 0.09286 0.22439 1.17443 0.81417 0.75888 0.45861 0.92177 0.90008 0.78312 0.13128 -0.00422 0.22260 0.51834 0.26647 0.50901 0.26104 0.51226 0.28227 0.51170 0.26991 0.51443 0.28835 0.51336 0.26385 0.51279 0.28041 0.51390 0.26911 0.51204 0.27906 0.51513 0.27223 0.51487 0.27180 0.51513 0.26414 0.51683 0.27008 0.51727 0.26645 0.4315 -0.4439 0.3273 0.7003 -56.1548 -59.2765 -63.7571 0.2380 0.6115 -4.3503 3.5747 0.4530 -4.0277 0.2380 0.6115 -4.3503 38.1359 -9.5797 0.4225 13.3988 6.7802 2.3292 3.2817 2.8324 0.8499 -3.0641 -1807.3947 -401.1238 -188.5332 7.5723 36.4113 -15.0805 16.0352 1.2680 5.3114 -354.9329 -346.3527 -100.0975 1.4937 5.1829 -1.4635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:8,5,9,10,4,6,7,3,1,2/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3/rA:24OOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s5;s6;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419448 0.000000 1.470800 1.455209 0.000000 2.517686 2.396416 1.532709 0.000000 3.078879 3.794723 2.560967 1.543916 0.000000 1.478166 2.809878 2.486713 3.213693 3.981246 0.000000 2.840331 1.477811 2.458744 3.761663 5.011625 3.094688 0.000000 4.485825 4.958599 3.934006 2.563827 1.543410 5.129897 6.308581 0.000000 2.490218 2.942873 3.248898 4.280282 5.287756 1.517786 2.549362 6.484165 0.000000 2.954712 2.490409 3.238729 4.477699 5.659415 2.550119 1.516832 6.929742 1.357186 0.000000 2.019978 2.125522 1.111614 2.201528 2.785745 3.340412 2.765086 4.248279 3.980354 3.774307 0.000000 3.439752 2.546982 2.147648 1.106982 2.189762 4.129315 3.978422 2.832469 4.988425 4.943165 2.573083 0.000000 2.776757 2.656186 2.163965 1.107746 2.189474 2.932190 4.015888 2.786564 4.033161 4.434945 3.103729 1.775418 0.000000 2.707567 4.117641 2.765972 2.173319 1.106742 3.543438 5.152216 2.187066 4.967355 5.547734 3.037888 3.095042 2.557953 0.000000 3.451195 4.086157 2.810032 2.179497 1.109238 4.626703 5.178507 2.180643 5.818280 6.015375 2.579421 2.522670 3.100913 1.773582 0.000000 2.055495 3.882898 3.343452 3.936180 4.362598 1.104029 4.089905 5.440269 2.159891 3.381387 4.071364 4.954956 3.625799 3.666509 5.029368 0.000000 2.140157 2.819262 2.636656 2.856294 3.757446 1.110447 3.491890 4.648311 2.176400 3.099502 3.681425 3.710765 2.226205 3.475165 4.590555 1.792051 0.000000 3.911154 2.060347 3.317137 4.439983 5.792764 4.078052 1.104299 6.991959 3.374410 2.159662 3.560040 4.413313 4.667091 6.069821 5.923958 5.102907 4.323868 0.000000 2.866061 2.130626 2.581145 4.048398 5.059779 3.517484 1.112279 6.479740 3.113576 2.178920 2.438562 4.295865 4.537478 5.150976 5.012318 4.370902 4.125434 1.796199 0.000000 4.642736 5.131352 4.247716 2.833815 2.197806 4.966622 6.498348 1.106485 6.340113 6.928727 4.800635 3.212691 2.603218 2.549825 3.107375 5.212640 4.307187 7.181663 6.823951 0.000000 5.108336 5.091053 4.266481 2.827327 2.200182 5.785506 6.505310 1.106539 7.019494 7.297565 4.515031 2.646193 3.128621 3.112960 2.551675 6.247135 5.243597 7.042039 6.707559 1.785692 0.000000 5.145977 5.907893 4.754514 3.528108 2.200900 5.866468 7.191770 1.105339 7.284604 7.789998 4.920395 3.840306 3.811012 2.538176 2.523246 6.023331 5.482862 7.928750 7.253595 1.786883 1.787297 0.000000 3.412001 4.011564 4.313893 5.255791 6.191074 2.230737 3.531775 7.318446 1.099325 2.121276 5.045801 6.002017 4.885557 5.763283 6.781450 2.431944 2.791007 4.237357 4.073339 7.068571 7.914883 8.084116 0.000000 4.019031 3.421065 4.299693 5.542536 6.752665 3.533413 2.228562 8.015636 2.122405 1.099348 4.752687 5.935559 5.474220 6.641956 7.081174 4.243995 4.063182 2.437604 2.781102 7.996428 8.353056 8.886577 2.426843 0.000000 2.9524186 0.7160599 0.6300622 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 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= 3754 LenP2D= 13172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.64D-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 -462.830220631675 -462.896006259046 -0.065785627371 -463.035159500268 -0.139153241221 -463.037198861077 -0.002039360809 -463.039826477925 -0.002627616848 -463.039860439311 -0.000033961386 -463.039868327458 -0.000007888148 -463.039869468731 -0.000001141273 -463.039914881355 -0.000045412624 -463.039914959220 -0.000000077865 -463.039914980133 -0.000000020913 -463.039915052670 -0.000000072537 -463.039915053700 -0.000000001030 -463.039915053776 -0.000000000076 -463.039915053798 -0.000000000022 -463.039915053789 0.000000000010 -463.039915054 16 4.612146425159e+02 -2.211421627976e+03 7.218339947229e+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. 1.69781440e-01 -1.74646949e-01 1.28769842e-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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003910997 -0.009468667 -0.024355562 -0.009027095 0.011941387 0.014226112 -0.004036590 0.010637139 0.006489399 -0.004826681 0.002742314 -0.005017590 -0.000181866 -0.003462840 -0.002318709 -0.004369356 -0.007828264 -0.000788513 0.002472288 0.011334648 0.000456659 -0.005441570 -0.001638226 -0.001169484 -0.003717410 -0.022565452 0.008034411 0.016460632 0.017540784 -0.004554586 -0.006049691 0.002208070 0.001222659 0.000753902 -0.000653282 -0.003235598 0.001166438 -0.000793967 -0.001933522 -0.000086090 0.001401493 0.000705514 0.000266276 0.001049154 -0.000140192 0.003515895 -0.001156719 0.008678105 0.000364860 -0.004466381 0.003018717 0.007613130 -0.004018634 -0.004647071 0.002810312 0.001925837 -0.003499762 0.002151127 -0.003830985 0.005289805 -0.001375045 0.006353326 0.001873453 -0.005369576 -0.002677470 -0.002570645 0.005510030 -0.001366168 0.002472203 0.005307076 -0.003207096 0.001764199 0.024355562 0.006793694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.048070710300 -463.048080728335 -0.000010018035 -463.048079895474 0.000000832861 -463.048080965655 -0.000001070181 -463.048080981188 -0.000000015533 -463.048080982864 -0.000000001676 -463.048080982892 -0.000000000028 -463.048080982900 -0.000000000008 -463.048080982904 -0.000000000004 -463.048080983 9 4.607100920752e+02 -2.192607558084e+03 7.127821458747e+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 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 -18.765107 -18.760063 -9.988643 -9.947855 -9.945774 -9.904821 -9.904205 -9.890031 -9.888383 -9.879450 -0.962313 -0.901017 -0.733596 -0.705652 -0.650954 -0.644973 -0.594387 -0.534088 -0.520544 -0.487627 -0.450864 -0.443781 -0.425381 -0.404227 -0.395843 -0.386521 -0.369532 -0.352881 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5.206697 57.406009 57.403570 57.397201 57.401955 57.397010 57.392390 57.373348 57.393239 105.845094 105.847394 4.607100920752D+02 PT754.300S 2018-02-16T19:57:53.000+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 O O C C C C C C C C H H H H H H H H H H H H H H -0.236239 -0.255783 -0.037331 -0.414407 -0.345649 -0.346615 -0.330421 -0.703371 -0.167237 -0.160732 0.215190 0.229950 0.205473 0.218388 0.197224 0.222794 0.206804 0.216989 0.208906 0.212638 0.213336 0.220727 0.213081 0.216284 0.00000 -9.90482 -9.90420 -9.89003 -9.88838 -9.87945 -0.96231 -0.90102 -0.73360 -0.70565 -0.65095 -0.64497 -0.59439 -0.53409 -0.52054 -0.48763 -0.45086 -0.44378 -0.42538 -0.40423 -0.39584 -0.38652 -0.36953 -0.35288 -0.33622 -0.33020 -0.32066 -0.30864 -0.29991 -0.28786 -0.27891 -0.25665 -0.22983 -0.21672 -0.20176 -0.02887 0.05992 0.07900 0.09034 0.09780 0.10559 0.11618 0.12124 0.12983 0.13812 0.14277 0.15544 0.16259 0.16472 0.17558 0.18221 0.18920 0.19522 0.20110 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6PX 6PY 6PZ 2 O 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 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 O 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 1.13242 0.85934 0.94843 0.89917 1.24515 1.03237 1.12834 0.43399 0.23076 0.34963 1.13241 0.85932 0.94621 0.91479 0.96421 1.26174 1.18365 0.18167 0.43502 0.38644 1.17463 0.81392 0.76648 0.51157 0.82683 0.72392 0.91030 0.03563 0.08277 0.17439 1.17428 0.81420 0.72754 0.61353 0.85851 0.92356 0.88945 0.05633 0.20047 0.14221 1.17429 0.81431 0.72385 0.60555 0.85293 0.91900 0.88359 0.05331 0.18332 0.13460 1.17440 0.81418 0.74555 0.63389 0.86774 0.89033 0.83792 0.09130 0.16345 0.12423 1.17440 0.81417 0.74665 0.63514 0.73514 0.93377 0.92529 0.04282 0.16639 0.15255 1.17426 0.81437 0.72507 0.68448 0.88300 0.91665 0.90011 0.16441 0.22801 0.20025 1.17448 0.81419 0.75884 0.48084 0.88583 0.91830 0.77563 0.01662 0.09425 0.24352 1.17447 0.81421 0.75897 0.47502 0.91770 0.89169 0.77185 0.11569 -0.00017 0.23983 0.51728 0.27847 0.50983 0.26865 0.51202 0.28250 0.51206 0.26481 0.51391 0.29462 0.51533 0.26217 0.51015 0.27757 0.51488 0.26423 0.50968 0.28045 0.51095 0.27903 0.51087 0.27967 0.51121 0.27077 0.51394 0.27502 0.51382 0.27413 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 O C C C C C C C C H H H H H H H H H H H H H H -0.259600 -0.265459 -0.020433 -0.400080 -0.344754 -0.342981 -0.326324 -0.690610 -0.162502 -0.159264 0.204256 0.221524 0.205479 0.223127 0.191466 0.222498 0.212284 0.220888 0.209875 0.210027 0.209459 0.218028 0.211037 0.212059 0.00000 2.24244736e-01 -6.51731350e-02 8.71428798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5700 -0.1657 0.2215 0.6335 -55.1414 -58.8571 -64.3030 0.1402 0.2199 -5.0507 4.2924 0.5768 -4.8692 0.1402 0.2199 -5.0507 40.9671 -6.8772 -2.1066 14.4923 6.5815 -0.2314 1.6825 3.2391 0.1811 -3.5051 -1904.4717 -401.2186 -176.2671 16.1354 28.9204 -6.2885 9.7189 -1.3278 2.3219 -370.8070 -369.5201 -100.4537 -0.5466 3.9900 3.2792 0 -463.048081 1.863E-9 2.578E-5 3.1913054,0.4288005,-3.6201059,0.104243,0.1634808,-3.7550485 C01 [X(C8H14O2)] 0.2242447 -0.0651731 0.0871429 @ 0.000025077 0.000002528 0.000025019 0.000092299 0.000057050 -0.000019402 -0.000043589 -0.000055151 -0.000060107 0.000004973 0.000010236 0.000035227 0.000024424 -0.000012191 -0.000018149 -0.000023882 0.000036971 -0.000017278 -0.000114204 -0.000027686 0.000018438 -0.000019636 -0.000004062 0.000016917 0.000027730 -0.000023544 0.000028015 -0.000004212 0.000009205 -0.000016214 -0.000005154 0.000007743 -0.000002863 0.000005393 -0.000001373 -0.000018552 -0.000012637 -0.000003167 0.000004595 -0.000000019 -0.000009505 0.000015029 -0.000008416 -0.000006521 0.000007756 0.000008642 -0.000011605 0.000021804 -0.000000385 -0.000003417 0.000001325 0.000007198 0.000005102 -0.000011160 0.000003642 0.000016152 -0.000016717 0.000010135 0.000000203 0.000010675 0.000003343 0.000000159 0.000002601 0.000005295 -0.000008615 0.000005676 0.000008802 0.000019378 0.000007269 0.000005181 0.000002113 -0.000019903 128.08440000000002 AuxInfo=1/0/N:8,5,9,10,4,6,7,3,1,2/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3/rA:24OOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s5;s6;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000260925 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,5,9,10,4,6,7,3,1,2/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3/rA:24OOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s5;s6;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25934.inp" -scrdir="/scratch/" chk=000260925-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 000260925 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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| 0.000178 0.000044 0.023277 0.008371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.367572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.0672302019 128 296 128 39 39 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 0 128.08440000000002 AuxInfo=1/0/N:8,5,9,10,4,6,7,3,1,2/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3/rA:24OOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s5;s6;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419448 0.000000 1.470800 1.455209 0.000000 2.517686 2.396416 1.532709 0.000000 3.078879 3.794723 2.560967 1.543917 0.000000 1.478166 2.809878 2.486712 3.213693 3.981246 0.000000 2.840331 1.477812 2.458744 3.761663 5.011625 3.094687 0.000000 4.485825 4.958598 3.934005 2.563827 1.543410 5.129897 6.308581 0.000000 2.490218 2.942873 3.248898 4.280282 5.287756 1.517786 2.549362 6.484164 0.000000 2.954712 2.490410 3.238729 4.477699 5.659416 2.550118 1.516831 6.929742 1.357186 0.000000 2.019978 2.125522 1.111614 2.201528 2.785745 3.340411 2.765086 4.248279 3.980353 3.774307 0.000000 3.439752 2.546981 2.147648 1.106981 2.189762 4.129314 3.978422 2.832468 4.988425 4.943165 2.573083 0.000000 2.776758 2.656185 2.163965 1.107746 2.189474 2.932191 4.015888 2.786564 4.033161 4.434945 3.103729 1.775417 0.000000 2.707568 4.117642 2.765972 2.173320 1.106742 3.543439 5.152217 2.187066 4.967355 5.547734 3.037887 3.095042 2.557953 0.000000 3.451195 4.086157 2.810032 2.179498 1.109238 4.626703 5.178507 2.180643 5.818279 6.015375 2.579421 2.522670 3.100913 1.773582 0.000000 2.055495 3.882899 3.343452 3.936180 4.362598 1.104030 4.089906 5.440269 2.159891 3.381387 4.071364 4.954956 3.625799 3.666509 5.029368 0.000000 2.140158 2.819262 2.636656 2.856294 3.757447 1.110448 3.491890 4.648312 2.176400 3.099502 3.681425 3.710765 2.226206 3.475166 4.590556 1.792052 0.000000 3.911155 2.060347 3.317137 4.439983 5.792764 4.078051 1.104300 6.991959 3.374410 2.159663 3.560040 4.413312 4.667091 6.069821 5.923958 5.102907 4.323868 0.000000 2.866061 2.130626 2.581145 4.048398 5.059779 3.517484 1.112279 6.479739 3.113576 2.178920 2.438562 4.295864 4.537478 5.150976 5.012318 4.370903 4.125434 1.796199 0.000000 4.642737 5.131353 4.247716 2.833815 2.197807 4.966623 6.498349 1.106485 6.340113 6.928727 4.800636 3.212691 2.603218 2.549825 3.107376 5.212641 4.307188 7.181663 6.823951 0.000000 5.108337 5.091053 4.266482 2.827327 2.200182 5.785506 6.505311 1.106538 7.019494 7.297566 4.515031 2.646193 3.128621 3.112960 2.551676 6.247135 5.243598 7.042039 6.707559 1.785692 0.000000 5.145977 5.907894 4.754514 3.528108 2.200900 5.866469 7.191770 1.105339 7.284604 7.789999 4.920396 3.840306 3.811012 2.538176 2.523247 6.023332 5.482863 7.928750 7.253596 1.786883 1.787297 0.000000 3.412002 4.011565 4.313894 5.255791 6.191075 2.230737 3.531774 7.318446 1.099326 2.121276 5.045801 6.002017 4.885557 5.763284 6.781451 2.431944 2.791007 4.237358 4.073339 7.068571 7.914883 8.084116 0.000000 4.019031 3.421065 4.299693 5.542536 6.752665 3.533413 2.228562 8.015636 2.122406 1.099349 4.752687 5.935559 5.474220 6.641957 7.081174 4.243996 4.063183 2.437604 2.781103 7.996429 8.353056 8.886578 2.426844 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,5,9,10,4,6,7,3,1,2/E:(3,4)(6,7)(9,10)/CRV:3.3,4.3/rA:24OOCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s1;s2;s5;s6;s7s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.9524188 0.7160599 0.6300622 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= 3754 LenP2D= 13172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.64D-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 -462.851167470540 -462.912263363330 -0.061095892790 -463.042295167693 -0.130031804363 -463.044761631292 -0.002466463600 -463.047941486674 -0.003179855382 -463.048000905067 -0.000059418392 -463.048016242331 -0.000015337265 -463.048018763826 -0.000002521495 -463.048059491681 -0.000040727855 -463.048059570724 -0.000000079042 -463.048059611789 -0.000000041066 -463.048059652807 -0.000000041018 -463.048059653752 -0.000000000945 -463.048059653891 -0.000000000139 -463.048059653911 -0.000000000019 -463.048059654 15 4.607102336343e+02 -2.192607817374e+03 7.127822938838e+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=35167843. 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= 4.63D-15 1.33D-09 XBig12= 1.17D+02 5.47D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 1.47D+01 1.15D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 3.12D-02 1.87D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 6.59D-06 2.62D-04. 31 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 3.86D-10 2.64D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 2.12D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 322 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.196 -3.607 92.368 -1.384 -3.914 67.985 145.685 -12.525 168.498 -2.382 -6.499 116.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708S 2018-02-16T20:00:58.000+01:00 -18.76510 -18.76006 -9.98864 -9.94785 -9.94577 -9.90481 -9.90420 -9.89002 -9.88838 -9.87945 -0.96231 -0.90102 -0.73359 -0.70565 -0.65095 -0.64497 -0.59439 -0.53409 -0.52054 -0.48762 -0.45086 -0.44378 -0.42538 -0.40422 -0.39584 -0.38652 -0.36953 -0.35288 -0.33622 -0.33020 -0.32065 -0.30863 -0.29991 -0.28786 -0.27891 -0.25665 -0.22983 -0.21672 -0.20175 -0.02887 0.05993 0.07901 0.09035 0.09780 0.10560 0.11618 0.12124 0.12984 0.13812 0.14277 0.15544 0.16259 0.16472 0.17558 0.18221 0.18920 0.19522 0.20110 0.21048 0.22542 0.22848 0.25395 0.27440 0.27625 0.27924 0.28390 0.29184 0.31135 0.31841 0.32394 0.33575 0.34147 0.35119 0.37240 0.37958 0.38740 0.39643 0.40817 0.41760 0.42930 0.44450 0.46941 0.49027 0.50603 0.54222 0.55035 0.57102 0.61567 0.67614 0.75102 0.83521 0.84870 0.86522 0.88815 0.89533 0.92091 0.92639 0.94233 0.98903 0.99117 1.02304 1.03957 1.07434 1.08269 1.08593 1.09460 1.10582 1.14432 1.15243 1.18414 1.21323 1.22111 1.25223 1.35101 1.37749 1.40590 1.66501 1.79786 22.35789 22.47155 22.56058 22.56797 22.59793 22.64419 22.66909 22.69471 41.52322 41.56461 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 O C C C C C C C C H H H H H H H H H H H H H H -0.259663 -0.265489 -0.020308 -0.400058 -0.344766 -0.342901 -0.326340 -0.690593 -0.162506 -0.159222 0.204237 0.221510 0.205444 0.223119 0.191458 0.222488 0.212249 0.220886 0.209872 0.210023 0.209455 0.218025 0.211033 0.212046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.259663 -0.265489 0.183930 0.026896 0.069811 0.091836 0.104418 -0.053089 0.048526 0.052824 0.00000 2.23836025e-01 7.14927018e-02 -8.32198114e-02 1.09196487e+02 -3.60671815e+00 9.23682742e+01 -1.38403291e+00 -3.91365307e+00 6.79849006e+01 -26.1325 -8.9747 -6.2062 0.0008 0.0008 0.0009 45.9120 74.9185 91.2080 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 45.5825 74.7174 91.1575 145.2028 222.4204 239.4651 265.8286 281.8614 301.8412 354.0767 384.0130 480.1709 548.2201 623.0964 632.6138 712.7611 751.5044 799.3672 850.8790 884.7663 898.8412 911.1100 930.7123 950.0040 992.6133 998.8887 1013.2590 1053.1511 1066.6962 1090.7961 1119.0126 1144.1960 1209.5603 1218.3583 1227.7549 1232.8694 1262.6219 1282.0709 1318.0179 1332.8470 1345.8134 1352.0671 1360.2380 1374.6181 1391.4809 1446.3079 1447.7529 1459.8897 1477.0021 1477.6722 1488.3668 1680.5338 2946.2905 2962.3790 2964.2571 2971.8892 2975.3147 2992.4377 3025.3099 3051.9250 3052.3181 3054.4608 3071.6541 3073.1585 3093.6286 3125.8821 3.2528 1.8264 2.7141 2.7639 1.6207 1.3946 3.5142 4.1778 4.2108 2.7460 3.2186 3.5140 2.6036 1.9627 1.9749 2.3017 1.4471 2.6791 3.4763 2.2661 2.1064 1.9083 2.7699 1.2823 2.9631 2.1519 2.1534 2.5490 3.3888 2.3796 2.2618 2.1119 1.0741 1.2140 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