Gaussian 09 GINC-KIMIK2073 CBGUSER 000228815 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,11,13,7,9,8,10,12,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s9;s1s2s8;s10;s11;s13s14;s7;s7;s8;s11;s13;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20426.inp" -scrdir="/scratch/" chk=000228815.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 11 11 13 13 14 14 15 12 25 12 6 6 8 21 22 10 8 9 16 17 12 18 10 11 13 14 19 15 20 15 23 24 1.3755 0.9945 1.2061 1.2198 1.2243 1.4905 1.0201 1.0186 1.4756 1.5415 1.5009 1.1149 1.1157 1.531 1.1272 1.4095 1.4062 1.4103 1.3931 1.0978 1.39 1.0963 1.4031 1.0922 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 21 3 3 4 8 8 8 9 9 16 5 5 5 7 7 12 7 7 10 6 6 9 9 9 14 1 1 2 10 10 15 11 11 15 13 13 14 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 21 22 22 4 10 10 9 16 17 16 17 17 7 12 18 12 18 18 10 11 11 9 13 13 14 19 19 2 8 8 15 20 20 15 23 23 14 24 24 113.0042 110.1899 110.3975 107.4895 123.9186 117.5982 118.4787 111.5875 109.3303 109.4529 110.8596 110.9175 104.4444 109.6767 105.8769 113.1952 109.9474 109.5639 108.493 123.1036 118.7165 118.1766 122.4667 116.7533 120.78 121.0233 118.886 120.0809 120.153 108.9617 130.8577 119.9489 119.3205 120.7306 120.2986 119.8761 119.8253 119.7474 120.1456 120.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 21 21 21 22 22 22 3 3 4 4 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 5 5 7 7 18 18 7 7 11 11 7 7 10 10 6 6 9 9 9 9 19 19 10 10 20 20 11 11 23 23 1 1 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 8 8 8 8 8 8 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 8 7 12 18 7 12 18 9 13 9 13 5 12 18 5 12 18 5 12 18 10 11 10 11 10 11 1 2 1 2 1 2 6 13 6 13 14 19 14 19 15 20 15 20 15 23 15 23 14 24 14 24 13 24 13 24 3.8524 -177.8552 172.8591 -68.5606 50.1669 54.2804 172.8607 -68.4118 160.3733 -19.6523 -20.3671 159.6072 -166.8255 77.1433 -42.0057 -43.8271 -159.8583 80.9927 70.0165 -46.0147 -165.1637 87.1113 -93.5675 -35.0109 144.3104 -150.5682 28.753 70.6194 -111.333 -170.9799 7.0677 -51.1775 126.8701 -2.6095 177.4172 178.0658 -1.9075 -178.1444 2.9897 1.2105 -177.6554 -178.6597 1.3869 1.3151 -178.6383 0.0867 -179.9233 178.9391 -1.0708 0.0204 179.911 179.9732 -0.1362 -0.717 179.3923 179.293 -0.5977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5652 LenP2D= 19408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00411 0.00497 0.00768 0.01087 0.01500 0.01753 0.01989 0.02049 0.02057 0.02095 0.02116 0.02127 0.02156 0.02845 0.03183 0.03927 0.04197 0.04946 0.05401 0.05697 0.06607 0.09256 0.09502 0.13401 0.15482 0.15754 0.15903 0.15974 0.16002 0.16003 0.16045 0.17569 0.19420 0.19684 0.22005 0.22749 0.23026 0.24130 0.24664 0.25084 0.25597 0.27098 0.29071 0.29358 0.30839 0.31848 0.32054 0.32261 0.33416 0.33897 0.34209 0.34552 0.34798 0.35869 0.39343 0.41716 0.43524 0.43890 0.44568 0.44787 0.45880 0.46887 0.48717 0.49808 0.63239 0.75905 0.94250 0.98098 RFO step: Lambda=-1.88898203D-07. 1 2 3 0.00169467 0.00000243 0.00000000 0.00000194 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.64841 1.88103 2.36206 2.43935 2.45052 2.78628 1.93832 1.93943 2.80261 2.94704 2.87416 2.08152 2.08436 2.88914 2.11397 2.69631 2.68308 2.67675 2.66586 2.06804 2.65605 2.06596 2.67532 2.06962 2.06829 1.91179 1.97662 1.93977 1.96305 2.14622 2.06192 2.07484 1.98682 1.86003 1.89621 1.93530 1.90428 1.87766 1.91884 1.91617 1.96834 1.93652 1.88620 1.83653 2.17620 2.07967 2.02670 2.12398 2.01852 2.14068 2.12998 2.05424 2.09883 2.12427 1.93612 2.22228 2.08522 2.07467 2.12329 2.09945 2.08810 2.09564 2.08409 2.09387 2.10522 0.01726 3.12677 -2.91841 -0.78328 1.25852 1.13509 -3.01297 -0.97117 2.72240 -0.41443 -0.44029 2.70606 -2.61383 1.54633 -0.45875 -0.47486 -2.59789 1.68022 1.54378 -0.57924 -2.58433 1.50025 -1.68062 -0.59683 2.50549 -2.66185 0.44047 0.81299 -2.36292 2.93758 -0.23833 -1.30975 1.79753 -0.04880 3.08769 3.13099 -0.01570 -3.10904 0.05008 -0.00342 -3.12748 -3.12254 0.01854 0.02386 -3.11823 0.01424 -3.13165 3.13787 -0.00802 -0.01232 3.12889 3.12979 -0.01218 -0.00609 3.13588 3.13982 -0.00139 -0.00004 0.00002 0.00015 -0.00005 0.00000 -0.00007 -0.00008 -0.00008 0.00014 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00006 0.00005 0.00004 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00006 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00011 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00007 0.00013 0.00007 -0.00006 0.00006 0.00000 0.00005 -0.00007 0.00000 -0.00007 0.00005 0.00003 -0.00004 0.00010 0.00004 0.00001 -0.00011 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00010 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00026 0.00016 0.00036 0.00041 0.00050 0.00011 0.00015 0.00025 -0.00012 -0.00025 -0.00006 -0.00019 0.00066 0.00055 0.00061 0.00056 0.00045 0.00051 0.00056 0.00045 0.00051 -0.00020 -0.00026 -0.00010 -0.00016 -0.00013 -0.00019 -0.00007 0.00038 -0.00005 0.00040 -0.00017 0.00027 -0.00020 -0.00006 -0.00014 0.00000 0.00009 0.00011 0.00004 0.00005 0.00009 0.00009 -0.00004 -0.00004 -0.00003 0.00000 -0.00005 -0.00001 0.00005 0.00000 0.00004 0.00000 -0.00001 0.00003 -0.00005 0.00000 -0.00011 0.00002 0.00023 -0.00004 0.00004 -0.00045 -0.00022 -0.00022 0.00035 0.00012 -0.00005 -0.00005 -0.00006 -0.00005 0.00009 0.00010 0.00015 0.00007 0.00002 0.00003 0.00010 -0.00003 0.00000 0.00002 0.00001 -0.00005 0.00039 0.00038 0.00036 0.00019 -0.00014 -0.00005 -0.00015 0.00014 -0.00001 -0.00004 0.00011 -0.00005 0.00007 0.00032 -0.00024 -0.00008 -0.00019 0.00011 0.00017 -0.00012 -0.00006 0.00002 -0.00006 0.00005 -0.00002 0.00009 -0.00006 -0.00010 0.00014 -0.00004 -0.00003 -0.00001 0.00004 0.00008 -0.00008 0.00000 -0.00002 0.00003 -0.00001 -0.00025 -0.00022 0.00352 0.00367 0.00388 0.00238 0.00254 0.00274 -0.00021 -0.00001 0.00013 0.00033 0.00102 0.00063 0.00065 0.00098 0.00059 0.00061 0.00099 0.00060 0.00062 0.00004 0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00393 -0.00390 -0.00369 -0.00365 -0.00389 -0.00386 -0.00014 -0.00036 -0.00012 -0.00034 0.00017 0.00010 0.00015 0.00008 0.00009 -0.00003 0.00029 0.00017 0.00006 -0.00012 0.00014 -0.00004 -0.00006 -0.00006 0.00007 0.00007 -0.00012 -0.00012 0.00007 0.00007 -0.00012 0.00003 0.00025 -0.00008 0.00001 -0.00047 -0.00025 -0.00025 0.00046 0.00011 -0.00005 -0.00005 -0.00007 -0.00004 0.00012 0.00010 0.00018 0.00008 0.00000 0.00003 0.00012 -0.00005 -0.00003 0.00002 0.00001 -0.00008 0.00045 0.00051 0.00043 0.00014 -0.00007 -0.00005 -0.00010 0.00008 -0.00001 -0.00010 0.00016 -0.00002 0.00002 0.00042 -0.00020 -0.00008 -0.00030 0.00011 0.00018 -0.00010 -0.00008 -0.00003 -0.00003 0.00006 -0.00001 0.00010 -0.00009 -0.00016 0.00024 -0.00006 -0.00004 0.00000 0.00004 0.00009 -0.00009 0.00000 -0.00002 0.00004 -0.00002 -0.00052 -0.00006 0.00388 0.00408 0.00438 0.00249 0.00269 0.00299 -0.00033 -0.00026 0.00007 0.00014 0.00168 0.00118 0.00125 0.00154 0.00104 0.00111 0.00155 0.00105 0.00113 -0.00016 -0.00024 -0.00011 -0.00019 -0.00013 -0.00021 -0.00401 -0.00352 -0.00374 -0.00326 -0.00407 -0.00358 -0.00034 -0.00042 -0.00026 -0.00034 0.00026 0.00021 0.00019 0.00014 0.00018 0.00006 0.00025 0.00013 0.00003 -0.00011 0.00009 -0.00006 -0.00001 -0.00005 0.00011 0.00007 -0.00013 -0.00008 0.00002 0.00006 2.64828 1.88106 2.36231 2.43927 2.45053 2.78582 1.93807 1.93918 2.80307 2.94714 2.87411 2.08147 2.08429 2.88909 2.11409 2.69641 2.68326 2.67682 2.66587 2.06807 2.65617 2.06591 2.67530 2.06964 2.06830 1.91171 1.97708 1.94028 1.96347 2.14636 2.06184 2.07479 1.98672 1.86011 1.89619 1.93520 1.90444 1.87765 1.91886 1.91659 1.96814 1.93644 1.88590 1.83664 2.17637 2.07957 2.02662 2.12394 2.01849 2.14074 2.12997 2.05434 2.09874 2.12411 1.93636 2.22221 2.08518 2.07467 2.12333 2.09953 2.08801 2.09563 2.08407 2.09391 2.10520 0.01674 3.12671 -2.91453 -0.77920 1.26289 1.13759 -3.01027 -0.96818 2.72207 -0.41469 -0.44023 2.70620 -2.61216 1.54751 -0.45750 -0.47333 -2.59685 1.68133 1.54533 -0.57819 -2.58320 1.50009 -1.68086 -0.59694 2.50530 -2.66197 0.44027 0.80898 -2.36644 2.93383 -0.24159 -1.31381 1.79395 -0.04914 3.08728 3.13073 -0.01604 -3.10878 0.05028 -0.00322 -3.12734 -3.12236 0.01861 0.02412 -3.11810 0.01427 -3.13176 3.13796 -0.00808 -0.01233 3.12884 3.12990 -0.01211 -0.00621 3.13580 3.13985 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000030 0.007895 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.367059e-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 R25 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 11 11 13 13 14 14 15 12 25 12 6 6 8 21 22 10 8 9 16 17 12 18 10 11 13 14 19 15 20 15 23 24 1.4015 0.9954 1.2499 1.2908 1.2968 1.4744 1.0257 1.0263 1.4831 1.5595 1.5209 1.1015 1.103 1.5289 1.1187 1.4268 1.4198 1.4165 1.4107 1.0944 1.4055 1.0933 1.4157 1.0952 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 8 8 21 3 3 4 8 8 8 9 9 16 5 5 5 7 7 12 7 7 10 6 6 9 9 9 14 1 1 2 10 10 15 11 11 15 13 13 14 1 5 5 5 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 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 25 25 21 21 21 22 22 22 3 3 4 4 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 5 5 7 7 18 18 7 7 11 11 7 7 10 10 6 6 9 9 9 9 19 19 10 10 20 20 11 11 23 1 1 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 8 8 8 8 8 8 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 8 7 12 18 7 12 18 9 13 9 13 5 12 18 5 12 18 5 12 18 10 11 10 11 10 11 1 2 1 2 1 2 6 13 6 13 14 19 14 19 15 20 15 20 15 23 15 23 14 24 14 24 13 24 13 0.9886 179.151 -167.2125 -44.8789 72.1076 65.0361 -172.6302 -55.6437 155.9818 -23.7452 -25.227 155.0459 -149.7615 88.5981 -26.2847 -27.2075 -148.8479 96.2693 88.4522 -33.1882 -148.071 85.9577 -96.2924 -34.1956 143.5543 -152.5126 25.2373 46.5807 -135.3853 168.3107 -13.6553 -75.0431 102.9909 -2.796 176.9118 179.3925 -0.8997 -178.1352 2.8692 -0.1957 -179.1914 -178.9086 1.0625 1.3673 -178.6617 0.816 -179.4303 179.7866 -0.4597 -0.7061 179.2724 179.3237 -0.6978 -0.3487 179.6729 179.8987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:14,15,11,13,7,9,8,10,12,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s9;s1s2s8;s10;s11;s13s14;s7;s7;s8;s11;s13;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.239062 0.000000 6.728518 6.641245 0.000000 4.984783 5.178660 2.157148 0.000000 2.863828 3.358524 5.600535 3.502654 0.000000 5.569371 5.455041 1.219791 1.224252 4.457939 0.000000 3.712758 2.899578 4.195663 2.720455 2.478865 3.021879 0.000000 2.367434 2.492943 4.797844 2.935186 1.490453 3.586881 1.541472 0.000000 4.287359 3.325097 3.581769 2.846465 3.803775 2.529187 1.500947 2.516242 0.000000 5.161379 4.599633 2.309299 2.323547 4.578114 1.475571 2.559347 3.366224 1.409467 0.000000 4.545474 3.072446 4.713395 4.231424 4.712675 3.792454 2.501722 3.365059 1.406236 2.415761 0.000000 1.375518 1.206098 6.033630 4.361406 2.411241 4.828214 2.516052 1.531040 3.157348 4.247763 3.384787 0.000000 6.110038 5.449043 2.710857 3.541618 5.924512 2.457600 3.847166 4.619911 2.451534 1.410305 2.795629 5.260877 0.000000 5.577679 4.220090 4.919538 4.993486 6.010483 4.264067 3.794107 4.599904 2.436670 2.790279 1.393057 4.571442 2.415832 0.000000 6.289459 5.293538 4.094376 4.720500 6.530774 3.744907 4.325513 5.122433 2.825679 2.424568 2.425159 5.394155 1.390042 1.403072 0.000000 4.528795 3.947358 3.796956 2.267341 2.601089 2.730428 1.114945 2.181062 2.165116 2.753420 3.364100 3.455440 4.120799 4.539493 4.844710 0.000000 3.975698 2.635490 5.166461 3.783798 2.810490 4.042167 1.115689 2.183207 2.166412 3.427438 2.642683 2.646889 4.578324 4.010871 4.808441 1.763075 0.000000 2.558530 3.211603 4.230103 2.440471 2.194390 3.083566 2.193235 1.127171 2.641876 3.051376 3.607741 2.170108 4.218682 4.618020 4.877120 2.668312 3.105025 0.000000 4.271326 2.386091 5.687858 4.927437 4.624272 4.684116 2.681975 3.407922 2.161963 3.409519 1.097780 3.045847 3.893227 2.163040 3.420474 3.662513 2.410007 3.915742 0.000000 6.934507 6.470852 2.387454 3.819995 6.654560 2.636471 4.725438 5.426842 3.437298 2.169138 3.891840 6.184755 1.096321 3.416374 2.166011 4.831885 5.533578 4.884773 4.989450 0.000000 2.603613 3.749323 6.138776 4.009921 1.020055 5.032979 3.370136 2.076392 4.555930 5.235055 5.423852 2.677367 6.532709 6.665105 7.151851 3.540531 3.753884 2.438680 5.329796 7.211170 0.000000 3.808720 4.231682 5.171475 3.056768 1.018599 4.127105 2.644059 2.077802 3.974020 4.530696 5.081615 3.316236 5.928977 6.343067 6.705721 2.321846 3.098597 2.549214 5.140410 6.550828 1.643951 0.000000 6.082832 4.547525 5.986819 6.066910 6.800708 5.356042 4.657572 5.403457 3.423078 3.882471 2.156256 5.117406 3.404402 1.092239 2.164713 5.472395 4.692586 5.496480 2.487427 4.318787 7.432962 7.221481 0.000000 7.214020 6.231783 4.752681 5.662358 7.603844 4.611670 5.415345 6.181682 3.915773 3.415222 3.411944 6.384809 2.154671 2.165983 1.090135 5.914685 5.871646 5.880879 4.318875 2.497729 8.196835 7.779254 2.493156 0.000000 0.994462 2.374325 7.606094 5.938234 3.734194 6.451890 4.487525 3.270862 4.968409 5.912775 4.982287 1.987498 6.750022 5.930271 6.757386 5.379486 4.593927 3.508785 4.558891 7.611505 3.449462 4.717220 6.275021 7.620297 0.000000 0.8622523 0.4751982 0.3394416 -13.98629 -10.04193 -9.97134 -9.95596 -9.94701 -9.93430 -9.92976 -9.92862 -9.92195 -9.91423 -1.17786 -1.04421 -1.00587 -0.95672 -0.83062 -0.82043 -0.74815 -0.73390 -0.68077 -0.64883 -0.62356 -0.57234 -0.54911 -0.53172 -0.50782 -0.50067 -0.46793 -0.46350 -0.45889 -0.44221 -0.43771 -0.42954 -0.41827 -0.40213 -0.39094 -0.37507 -0.36927 -0.35331 -0.34672 -0.33573 -0.32494 -0.32062 -0.28762 -0.28037 -0.26547 -0.26250 -0.25132 -0.24527 -0.24165 -0.19471 -0.12538 -0.06031 -0.05151 -0.04487 0.03080 0.06717 0.07630 0.07963 0.10400 0.11497 0.11543 0.12202 0.12986 0.13811 0.14406 0.15041 0.16594 0.17957 0.18846 0.19200 0.20333 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56.5458 4.4877 50.0739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:14,15,11,13,7,9,8,10,12,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s9;s1s2s8;s10;s11;s13s14;s7;s7;s8;s11;s13;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316923 0.000000 7.192472 6.810280 0.000000 5.167076 5.227834 2.273703 0.000000 2.745210 3.554926 5.430214 3.217531 0.000000 5.926295 5.543477 1.290846 1.296759 4.258346 0.000000 3.776514 2.896015 4.294998 2.803360 2.484850 3.072215 0.000000 2.415059 2.493458 4.937633 2.961209 1.474437 3.657803 1.559504 0.000000 4.636388 3.419390 3.656251 2.905707 3.788773 2.541439 1.520940 2.581164 0.000000 5.612038 4.719811 2.381498 2.395579 4.486329 1.483075 2.611338 3.457713 1.426826 0.000000 5.013770 3.250127 4.775522 4.298180 4.821304 3.801317 2.536400 3.470172 1.419827 2.415699 0.000000 1.401476 1.249948 6.292817 4.441721 2.457176 5.002881 2.544569 1.528865 3.358591 4.487344 3.680059 0.000000 6.696878 5.627201 2.753670 3.600168 5.858593 2.454547 3.912546 4.734974 2.494609 1.416473 2.817437 5.574676 0.000000 6.179748 4.437170 4.981637 5.069112 6.107415 4.278565 3.851324 4.727506 2.476119 2.797706 1.410714 4.923438 2.435971 0.000000 6.940298 5.508547 4.148456 4.793967 6.552531 3.757469 4.397490 5.255881 2.878085 2.437426 2.451325 5.754317 1.405520 1.415719 0.000000 4.468808 3.907252 3.887563 2.376538 2.465937 2.789309 1.101495 2.150635 2.172788 2.804848 3.381903 3.404631 4.180471 4.584004 4.908548 0.000000 3.888141 2.563712 5.247591 3.874922 2.960963 4.080612 1.102994 2.179101 2.151311 3.448160 2.628657 2.584446 4.609435 4.019610 4.837591 1.778734 0.000000 2.747193 3.048723 4.476590 2.586480 2.168525 3.233398 2.183068 1.118662 2.601850 3.107371 3.533909 2.118286 4.264598 4.567498 4.877372 2.724374 3.035380 0.000000 4.659527 2.573205 5.744220 4.987697 4.815655 4.689785 2.694176 3.501897 2.158249 3.405763 1.094361 3.313370 3.911783 2.177939 3.443965 3.656350 2.370724 3.810470 0.000000 7.521972 6.636117 2.397496 3.850397 6.523144 2.614153 4.776638 5.522557 3.467856 2.167253 3.910094 6.480305 1.093260 3.440201 2.187134 4.879134 5.556748 4.949221 5.004391 0.000000 2.330531 3.797938 6.232889 3.973550 1.025716 5.075751 3.397942 2.102415 4.627307 5.318468 5.562302 2.604178 6.644639 6.827536 7.302857 3.486710 3.795508 2.588854 5.481200 7.293422 0.000000 3.678801 4.432869 4.812576 2.587176 1.026300 3.764426 2.743816 2.078165 3.917760 4.317266 5.144426 3.361107 5.706002 6.348131 6.590109 2.350674 3.424667 2.460401 5.324402 6.229881 1.705932 0.000000 6.701357 4.776295 6.050631 6.143363 6.940277 5.373651 4.708301 5.530030 3.459173 3.892831 2.172024 5.475399 3.430111 1.095196 2.181177 5.510731 4.692032 5.424348 2.503726 4.352806 7.609724 7.276034 0.000000 7.915116 6.463517 4.798521 5.732585 7.625671 4.624265 5.491820 6.319864 3.972577 3.431649 3.445768 6.764285 2.170328 2.186467 1.094492 5.984300 5.906705 5.882619 4.352488 2.526109 8.355510 7.645715 2.521979 0.000000 0.995400 2.394733 8.058912 6.102511 3.683749 6.785294 4.503056 3.286162 5.273499 6.332843 5.419262 1.971806 7.327731 6.526985 7.409478 5.282975 4.444438 3.616978 4.913728 8.201287 3.245099 4.647343 6.903495 8.338973 0.000000 0.8740543 0.4416539 0.3138061 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5623 LenP2D= 19230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.71D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -757.912859721425 -757.971505428571 -0.058645707145 -755.683811067647 2.287694360924 -758.045362248136 -2.361551180489 -758.218049087122 -0.172686838986 -757.971866343940 0.246182743182 -758.293010621218 -0.321144277279 -758.328241328692 -0.035230707474 -758.331025813175 -0.002784484482 -758.331504634296 -0.000478821121 -758.331516842769 -0.000012208473 -758.331522915483 -0.000006072715 -758.331599939463 -0.000077023979 -758.331599180276 0.000000759187 -758.331600103167 -0.000000922892 -758.331600220216 -0.000000117049 -758.331600273114 -0.000000052898 -758.331600283356 -0.000000010241 -758.331600283566 -0.000000000211 -758.331600283604 -0.000000000038 -758.331600283622 -0.000000000018 -758.331600284 21 7.558489435405e+02 -3.781818843761e+03 1.264076068684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.62898951e-02 -1.07291761e+00 -4.18887199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011989893 0.013370443 -0.024337481 -0.000456998 -0.054412383 0.043101279 0.090492665 0.034912342 -0.006064675 -0.079086823 0.051331244 -0.010293245 0.003816322 -0.003549505 -0.003974797 -0.006186288 -0.068377799 0.012781935 -0.008575874 0.008761770 0.017197021 -0.001483294 0.003016162 0.002925139 -0.006892778 0.007062573 0.003568210 0.005981419 -0.015631853 -0.000570043 -0.008274116 -0.005892122 0.004525998 0.007876095 0.041994826 -0.030245485 0.009746396 0.012835542 -0.004819200 0.002212674 -0.012634529 -0.000077320 0.006675243 -0.008191169 -0.001451386 -0.002695604 -0.004665572 -0.006404098 0.002107667 -0.000792384 -0.008224053 -0.005166115 -0.003211967 0.007303925 0.002271908 0.002901804 0.000267012 -0.001946892 0.000270454 0.000686834 -0.008897963 -0.001346341 -0.006009678 0.006139143 0.006492929 0.007096914 -0.000220833 -0.002088226 0.000364441 0.002721193 -0.001216844 -0.001016724 0.001832743 -0.000939393 0.003669477 0.090492665 0.021262214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.352813952736 -758.352910000973 -0.000096048237 -758.352907773025 0.000002227948 -758.352910252246 -0.000002479220 -758.352909264957 0.000000987289 -758.352919628569 -0.000010363612 -758.352917127207 0.000002501362 -758.352919937445 -0.000002810238 -758.352919853086 0.000000084359 -758.352920049552 -0.000000196467 -758.352920054995 -0.000000005443 -758.352920055486 -0.000000000491 -758.352920055484 0.000000000002 -758.352920055521 -0.000000000037 -758.352920056 14 7.549470927612e+02 -3.744228129308e+03 1.245936953993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824736 -18.806059 -18.806032 -18.782040 -14.216535 -13.979698 -10.049585 -9.980596 -9.959465 -9.953383 -9.939705 -9.936348 -9.934887 -9.927915 -9.914968 -1.114616 -1.031133 -0.958049 -0.950898 -0.824535 -0.815190 -0.743842 -0.730089 -0.678653 -0.648554 -0.623129 -0.572622 -0.551618 -0.533569 -0.497788 -0.476651 -0.469016 -0.461096 -0.456802 -0.441477 -0.437343 -0.424998 -0.413857 -0.401916 -0.392087 -0.376533 -0.364372 -0.359265 -0.346542 -0.338428 -0.329588 -0.324031 -0.290450 -0.274246 -0.264499 -0.262375 -0.252816 -0.244997 -0.239474 -0.185860 -0.141899 -0.067396 -0.063241 -0.054540 0.024060 0.050172 0.067985 0.081178 0.101984 0.106315 0.111818 0.115676 0.120001 0.126894 0.140075 0.145043 0.160644 0.164930 0.176966 0.186908 0.192631 0.209919 0.220843 0.224778 0.232755 0.238535 0.255257 0.258579 0.265911 0.288244 0.310849 0.321033 0.324057 0.331559 0.337604 0.342505 0.347763 0.361968 0.368104 0.377042 0.380195 0.390427 0.405970 0.407222 0.421538 0.446555 0.464619 0.470819 0.479261 0.489229 0.492547 0.501720 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13236 0.85939 0.95300 0.89023 1.08419 1.18283 1.18013 0.31120 0.40924 0.42393 1.13253 0.85916 0.97564 0.85718 1.20509 1.06998 1.10266 0.42912 0.22905 0.37903 1.13277 0.85882 0.99164 0.93141 0.95716 1.27637 1.05128 0.22823 0.40072 0.36908 1.13273 0.85886 0.98603 0.93837 1.01418 1.24340 1.03768 0.24142 0.39238 0.36834 1.15932 0.83112 0.83131 0.80951 0.98990 0.90463 1.17958 0.24067 0.18869 0.49684 1.15968 0.83046 0.89350 0.66267 0.93889 1.00575 0.95908 0.05101 0.18225 0.30718 1.17425 0.81412 0.72327 0.69928 0.85885 0.94506 0.87851 0.10525 0.23242 0.13803 1.17437 0.81408 0.73744 0.56580 0.87141 0.80547 0.91342 0.06690 0.02309 0.14595 1.17443 0.81390 0.76063 0.39268 0.88674 0.92234 0.75880 -0.15795 -0.11070 0.15761 1.17438 0.81382 0.76068 0.43317 0.95090 0.76087 0.85928 -0.10561 -0.02751 0.20527 1.17440 0.81402 0.75675 0.55911 0.93500 0.90952 0.76653 0.15246 0.04733 0.23581 1.17472 0.81385 0.81425 0.23870 0.78632 0.89026 0.73158 0.11783 0.11499 0.13068 1.17438 0.81401 0.75621 0.56397 0.91727 0.93280 0.76315 0.13700 0.07151 0.22084 1.17444 0.81409 0.75967 0.53689 0.90104 0.94918 0.74480 -0.00920 0.14974 0.21244 1.17440 0.81415 0.75521 0.54315 0.92362 0.91603 0.76936 0.09123 0.01218 0.21840 0.50864 0.23973 0.51057 0.24793 0.50712 0.23804 0.51029 0.20832 0.50740 0.21288 0.49600 0.20373 0.49764 0.20300 0.51434 0.24600 0.51398 0.24326 0.47081 0.14471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C H H H H H H H H H H -0.426498 -0.239448 -0.197453 -0.213379 -0.631580 0.009538 -0.569028 -0.117924 0.401512 0.174738 -0.350924 0.186828 -0.351144 -0.233111 -0.217717 0.251623 0.241497 0.254843 0.281397 0.279721 0.300266 0.299355 0.239653 0.242755 0.384478 0.00000 -2.07246359e-01 -1.32109157e+00 -4.51091244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5268 -3.3579 -1.1466 3.5871 -79.8757 -89.6348 -86.4242 -9.6893 5.1939 0.3851 5.4359 -4.3233 -1.1126 -9.6893 5.1939 0.3851 -27.0377 -27.2805 -11.8705 -3.4112 -41.8578 -44.2158 -5.4775 0.4080 -2.5716 -2.6136 -2311.5710 -1293.3063 -273.9969 26.8746 -12.1329 -103.7645 33.0438 -127.1844 57.8722 -674.3480 -470.7398 -267.6255 44.5349 -14.2949 50.4665 0 -758.3529201 5.386E-9 4.642E-5 4.041436,-3.2142455,-0.8271905,-7.2037388,3.8615522,0.2863069 C01 [X(C9H10N2O4)] -0.2072464 -1.3210916 -0.4510912 @ 0.000016128 -0.000009726 0.000060223 -0.000027604 -0.000140101 0.000069797 -0.000041994 -0.000027780 0.000005323 0.000001954 0.000002771 0.000007736 0.000096099 0.000022577 -0.000095366 0.000060303 0.000163441 -0.000067959 -0.000031907 -0.000019700 0.000033352 -0.000058153 -0.000005682 -0.000000638 -0.000031894 0.000089383 -0.000026729 -0.000003892 -0.000093197 -0.000001705 -0.000022272 -0.000042028 0.000012481 0.000028038 0.000129131 -0.000097522 0.000040598 0.000013139 0.000004108 0.000005247 0.000023462 -0.000009299 0.000000374 -0.000038163 -0.000000761 0.000017752 -0.000014521 0.000012579 -0.000004877 0.000017746 -0.000007925 0.000020937 0.000032625 0.000017873 -0.000003086 -0.000014827 0.000007777 -0.000013666 -0.000003552 -0.000005502 0.000042587 -0.000017736 0.000073973 -0.000067593 -0.000045032 -0.000001630 -0.000004779 -0.000005994 0.000008704 -0.000000306 -0.000005566 -0.000002110 -0.000017993 -0.000010669 0.000003220 200.1072999999999 AuxInfo=1/0/N:14,15,11,13,7,9,8,10,12,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s9;s1s2s8;s10;s11;s13s14;s7;s7;s8;s11;s13;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228815 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,11,13,7,9,8,10,12,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s9;s1s2s8;s10;s11;s13s14;s7;s7;s8;s11;s13;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21178.inp" -scrdir="/scratch/" chk=000228815-Freq.chk nprocshared=4 mem=3GB #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 000228815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000068 0.024604 0.006833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.445143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.9911698014 170 400 170 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:14,15,11,13,7,9,8,10,12,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s9;s1s2s8;s10;s11;s13s14;s7;s7;s8;s11;s13;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316924 0.000000 7.192472 6.810280 0.000000 5.167076 5.227834 2.273703 0.000000 2.745210 3.554926 5.430213 3.217531 0.000000 5.926294 5.543477 1.290846 1.296759 4.258345 0.000000 3.776514 2.896015 4.294997 2.803359 2.484849 3.072214 0.000000 2.415059 2.493458 4.937632 2.961208 1.474437 3.657803 1.559504 0.000000 4.636389 3.419389 3.656250 2.905707 3.788774 2.541439 1.520940 2.581164 0.000000 5.612038 4.719811 2.381497 2.395579 4.486329 1.483075 2.611338 3.457713 1.426826 0.000000 5.013770 3.250126 4.775522 4.298181 4.821304 3.801318 2.536401 3.470172 1.419827 2.415700 0.000000 1.401477 1.249948 6.292816 4.441721 2.457176 5.002881 2.544570 1.528865 3.358591 4.487344 3.680059 0.000000 6.696878 5.627200 2.753670 3.600168 5.858593 2.454547 3.912546 4.734973 2.494609 1.416472 2.817437 5.574675 0.000000 6.179748 4.437170 4.981637 5.069112 6.107415 4.278565 3.851323 4.727505 2.476119 2.797706 1.410714 4.923437 2.435971 0.000000 6.940299 5.508548 4.148456 4.793967 6.552531 3.757469 4.397491 5.255881 2.878086 2.437427 2.451325 5.754318 1.405520 1.415720 0.000000 4.468808 3.907252 3.887563 2.376539 2.465937 2.789309 1.101495 2.150635 2.172789 2.804848 3.381904 3.404631 4.180471 4.584004 4.908549 0.000000 3.888142 2.563712 5.247590 3.874922 2.960963 4.080612 1.102995 2.179102 2.151311 3.448160 2.628657 2.584446 4.609435 4.019609 4.837591 1.778734 0.000000 2.747192 3.048723 4.476590 2.586480 2.168525 3.233399 2.183067 1.118662 2.601850 3.107372 3.533910 2.118285 4.264598 4.567498 4.877373 2.724375 3.035380 0.000000 4.659527 2.573205 5.744220 4.987697 4.815656 4.689785 2.694176 3.501897 2.158249 3.405764 1.094360 3.313370 3.911782 2.177938 3.443965 3.656350 2.370724 3.810470 0.000000 7.521972 6.636117 2.397496 3.850398 6.523145 2.614153 4.776638 5.522557 3.467856 2.167253 3.910094 6.480305 1.093260 3.440201 2.187134 4.879135 5.556748 4.949222 5.004391 0.000000 2.330531 3.797937 6.232889 3.973550 1.025716 5.075751 3.397941 2.102416 4.627307 5.318469 5.562302 2.604178 6.644639 6.827535 7.302858 3.486710 3.795508 2.588854 5.481200 7.293422 0.000000 3.678801 4.432869 4.812576 2.587176 1.026299 3.764426 2.743815 2.078166 3.917760 4.317267 5.144426 3.361107 5.706003 6.348131 6.590109 2.350674 3.424668 2.460402 5.324402 6.229882 1.705932 0.000000 6.701357 4.776295 6.050630 6.143363 6.940277 5.373651 4.708301 5.530029 3.459172 3.892831 2.172024 5.475399 3.430110 1.095195 2.181177 5.510731 4.692031 5.424348 2.503726 4.352805 7.609724 7.276034 0.000000 7.915116 6.463517 4.798521 5.732585 7.625671 4.624265 5.491820 6.319863 3.972576 3.431649 3.445767 6.764284 2.170328 2.186467 1.094491 5.984300 5.906705 5.882619 4.352487 2.526109 8.355510 7.645715 2.521978 0.000000 0.995400 2.394733 8.058911 6.102511 3.683750 6.785294 4.503056 3.286163 5.273499 6.332844 5.419262 1.971806 7.327731 6.526985 7.409479 5.282975 4.444439 3.616977 4.913728 8.201287 3.245099 4.647343 6.903495 8.338973 0.000000 C9H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:14,15,11,13,7,9,8,10,12,5,6,1,2,3,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1,14.1,15.1/rA:25OO1O1O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s6s9;s9;s1s2s8;s10;s11;s13s14;s7;s7;s8;s11;s13;s5;s5;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8740542 0.4416539 0.3138061 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= 6105 NPrTT= 31720 LenC2= 5623 LenP2D= 19230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.71D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -757.912266426466 -757.985781460878 -0.073515034412 -755.703922606146 2.281858854732 -757.982143984745 -2.278221378600 -758.038331155763 -0.056187171018 -758.213842481489 -0.175511325726 -758.232091025732 -0.018248544243 -758.328783312649 -0.096692286917 -758.348641955002 -0.019858642353 -758.352360931266 -0.003718976265 -758.352642325220 -0.000281393954 -758.352803519618 -0.000161194398 -758.352850062402 -0.000046542784 -758.352857854721 -0.000007792319 -758.352860111560 -0.000002256839 -758.352913010976 -0.000052899415 -758.352912426679 0.000000584297 -758.352913006057 -0.000000579378 -758.352912912796 0.000000093261 -758.352913363850 -0.000000451055 -758.352913411071 -0.000000047221 -758.352913411931 -0.000000000860 -758.352913412009 -0.000000000078 -758.352913412005 0.000000000004 -758.352913412 24 7.549471659182e+02 -3.744228247587e+03 1.245936998455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 3.97D+02 1.18D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 6.61D+02 9.12D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 1.15D+00 9.45D-02. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 1.14D-03 2.67D-03. 60 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 1.92D-07 3.01D-05. 11 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 1.19D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 2.06D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.274 -6.525 150.641 9.525 1.591 70.918 322.770 -11.386 327.355 28.449 15.724 121.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1157.300S Sat Jan 6 09:32:24 2018 -18.82473 -18.80606 -18.80604 -18.78204 -14.21654 -13.97969 -10.04958 -9.98060 -9.95945 -9.95338 -9.93971 -9.93635 -9.93489 -9.92792 -9.91497 -1.11462 -1.03113 -0.95805 -0.95089 -0.82453 -0.81518 -0.74384 -0.73009 -0.67865 -0.64855 -0.62313 -0.57262 -0.55162 -0.53357 -0.49779 -0.47665 -0.46901 -0.46110 -0.45680 -0.44147 -0.43734 -0.42500 -0.41386 -0.40191 -0.39209 -0.37653 -0.36437 -0.35926 -0.34654 -0.33843 -0.32959 -0.32403 -0.29044 -0.27425 -0.26450 -0.26238 -0.25282 -0.24500 -0.23948 -0.18586 -0.14190 -0.06740 -0.06325 -0.05455 0.02407 0.05017 0.06798 0.08119 0.10200 0.10631 0.11181 0.11567 0.12000 0.12689 0.14008 0.14505 0.16065 0.16496 0.17696 0.18691 0.19263 0.20993 0.22085 0.22478 0.23276 0.23854 0.25525 0.25862 0.26592 0.28825 0.31086 0.32103 0.32406 0.33157 0.33759 0.34248 0.34777 0.36198 0.36812 0.37704 0.38020 0.39042 0.40597 0.40720 0.42154 0.44656 0.46463 0.47081 0.47930 0.48924 0.49258 0.50176 0.52729 0.53464 0.55008 0.57012 0.58813 0.59237 0.59933 0.61114 0.62090 0.64214 0.65934 0.68003 0.68816 0.69797 0.71873 0.72637 0.74688 0.77708 0.78456 0.81884 0.82535 0.86047 0.86693 0.89673 0.91106 0.92595 0.94633 0.95932 0.98571 0.99545 1.01784 1.03240 1.07356 1.10901 1.12961 1.13610 1.15622 1.21119 1.24354 1.28697 1.33025 1.37625 1.44775 1.47859 1.58716 1.59005 1.68646 1.73864 22.27080 22.39452 22.51740 22.55252 22.59429 22.64253 22.64830 22.67047 22.75371 31.33536 31.48697 41.43977 41.45421 41.52068 41.54463 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C H H H H H H H H H H -0.426473 -0.239442 -0.197447 -0.213378 -0.631592 0.009539 -0.569133 -0.117641 0.401534 0.174591 -0.350946 0.186718 -0.351113 -0.233057 -0.217690 0.251622 0.241532 0.254773 0.281424 0.279719 0.300236 0.299345 0.239650 0.242759 0.384470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C C C C C C C -0.042003 -0.239442 -0.197447 -0.213378 -0.032011 0.009539 -0.075979 0.137132 0.401534 0.174591 -0.069522 0.186718 -0.071395 0.006593 0.025069 0.00000 2.40046707e-01 1.28603698e+00 -5.29123222e-01 1.54273949e+02 -6.52480030e+00 1.50640967e+02 9.52519967e+00 1.59149809e+00 7.09183337e+01 -9.7142 -5.4325 -0.8799 0.0004 0.0004 0.0006 35.1401 44.5039 64.4177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0921 44.4929 64.3966 76.9885 92.6068 140.5299 184.0537 250.4279 267.8433 289.5616 302.6566 339.8668 378.7944 402.5271 428.7262 446.2899 528.1558 528.6676 537.0858 590.2381 612.3542 648.9014 673.5926 684.2168 712.6400 740.3471 761.8904 786.1447 807.2325 842.1929 893.5935 927.6188 972.7285 995.0799 1001.5045 1038.0438 1051.5449 1064.6180 1107.2831 1139.3386 1174.4702 1185.3978 1206.5310 1208.5186 1216.8347 1266.8612 1281.6456 1295.4489 1330.2994 1357.3120 1371.8326 1390.9405 1434.7852 1462.2170 1473.1455 1576.9679 1609.3122 1635.3019 1662.3371 2866.5872 3034.2498 3097.1815 3141.9431 3158.7313 3170.7015 3184.0248 3449.6698 3516.3285 3578.3543 6.9355 8.9784 6.6404 7.4420 5.2859 5.4200 7.5164 5.8326 5.2796 2.6925 2.0568 2.1228 3.2349 4.0400 3.1195 4.4448 4.5087 3.8368 3.8364 2.7049 1.7918 6.3910 5.4078 2.1435 2.0447 2.7232 5.8550 1.6065 3.4736 3.2800 1.4858 2.0232 1.4286 3.2356 1.4584 2.7934 2.3885 2.8787 2.3012 1.9213 1.1055 1.1221 2.0460 1.7413 6.3661 1.7203 1.2348 1.4493 1.3909 6.3048 2.2946 4.8800 2.3282 1.1539 2.3545 6.3713 6.6221 1.0905 9.2041 1.0788 1.0602 1.1026 1.0869 1.0911 1.0960 1.0981 1.0450 1.0641 1.0975 0.0050 0.0105 0.0162 0.0260 0.0267 0.0631 0.1500 0.2155 0.2232 0.1330 0.1110 0.1445 0.2735 0.3857 0.3378 0.5216 0.7410 0.6318 0.6520 0.5552 0.3959 1.5855 1.4457 0.5912 0.6118 0.8794 2.0025 0.5850 1.3336 1.3707 0.6990 1.0257 0.7964 1.8877 0.8618 1.7734 1.5561 1.9224 1.6623 1.4695 0.8984 0.9290 1.7548 1.4984 5.5538 1.6268 1.1951 1.4330 1.4503 6.8435 2.5442 5.5627 2.8238 1.4537 3.0106 9.3352 10.1048 1.7182 14.9854 5.2231 5.7511 6.2318 6.3215 6.4143 6.4918 6.5591 7.3267 7.7518 8.2797 1.0252 1.6964 4.3167 2.9614 1.2183 0.2593 0.4251 0.1783 3.1798 7.1116 12.6855 30.2026 1.1470 14.6556 1.2172 13.3798 22.4789 14.2500 25.6250 30.3556 14.1832 12.7415 20.7045 241.3572 116.1940 9.9064 10.9611 51.1300 13.2922 8.7629 0.9360 2.2062 1.0725 46.6578 15.7138 30.1029 287.8500 6.1191 4.6900 7.1384 9.7556 3.0575 40.1082 36.5831 177.0787 31.0310 1.3515 3.9904 11.9073 172.3601 7.8382 4.2572 10.3491 19.8466 37.2419 14.1598 10.4018 69.0645 172.2813 56.4437 10.7427 7.5451 3.8157 8.2434 5.8188 8.1062 3.0943 29.1423 8.5883 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.14 0.06 0.16 0.12 0.00 0.20 -0.03 -0.03 0.34 -0.04 0.01 -0.17 -0.09 -0.05 -0.24 -0.04 -0.01 0.07 -0.01 -0.01 -0.09 0.01 0.06 -0.10 -0.02 0.00 -0.08 -0.04 -0.01 0.01 0.01 0.00 -0.15 0.09 0.03 0.10 -0.07 -0.03 0.04 -0.01 -0.01 -0.13 -0.05 -0.03 -0.03 0.01 -0.03 -0.13 -0.03 -0.03 -0.06 0.04 0.24 -0.14 0.03 0.01 -0.21 -0.09 -0.04 0.12 -0.08 -0.02 -0.23 -0.15 -0.01 -0.39 0.00 -0.01 -0.19 -0.06 -0.04 -0.01 0.19 0.04 0.29 0.29 -0.19 0.36 -0.10 0.05 -0.40 0.06 -0.02 -0.06 0.06 0.06 -0.06 -0.09 -0.05 -0.02 0.04 0.02 -0.04 0.01 0.07 -0.05 0.02 0.00 -0.03 -0.01 0.05 -0.02 -0.01 0.02 0.01 -0.07 0.04 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