Gaussian 09 GINC-KIMIK2032 CBGUSER 000246075 EM64L-G09RevD.01 31-Jan-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,10,9,7,6,11,12,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7s9;s1;s3s5;s11;s13;s6;s7;s9;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1707.inp" -scrdir="/scratch/" chk=000246075.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 000246075 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 16 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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 3 4 4 4 5 5 6 6 7 7 9 9 10 11 11 11 12 13 13 14 14 8 11 8 12 5 6 8 7 12 9 15 10 16 10 17 18 13 19 20 21 14 22 23 24 1.3774 1.4707 1.2093 1.2111 1.4052 1.4036 1.4893 1.4018 1.5017 1.3981 1.094 1.3981 1.0955 1.3974 1.0906 1.0907 1.4946 1.1068 1.1061 1.1041 1.3301 1.0944 1.0822 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 7 4 4 9 5 5 10 1 1 2 6 6 10 7 7 9 1 1 1 13 13 19 3 3 5 11 11 14 13 13 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 6 8 8 7 12 12 9 15 15 10 16 16 2 4 4 10 17 17 9 18 18 13 19 20 19 20 20 5 21 21 14 22 22 23 24 24 116.9225 120.0225 124.1002 115.8771 119.3301 122.6078 118.0598 120.1291 119.6379 120.2318 120.5765 118.8538 120.5684 121.1953 110.9318 127.8612 120.0084 119.8062 120.1854 119.93 119.9166 120.1535 104.3632 108.7658 106.4688 114.0612 113.0367 109.6592 121.5176 122.1381 116.3424 122.7641 114.5478 122.6846 122.8778 124.2433 112.8789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 4 4 7 7 4 4 15 15 5 5 16 16 6 6 17 17 1 1 19 19 20 20 11 11 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 13 8 8 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 2 4 13 19 20 7 12 7 12 9 15 9 15 1 2 1 2 10 16 10 16 3 21 3 21 10 17 10 17 9 18 9 18 7 18 7 18 14 22 14 22 14 22 23 24 23 24 0.4117 -178.442 -162.7389 -40.6322 77.4641 -0.6999 178.7463 179.4664 -1.0873 0.4725 -179.1156 -179.6806 0.7313 -30.4712 150.7708 149.6889 -29.0691 0.4323 -179.1584 -179.039 1.3702 164.7813 -15.7173 -15.7658 163.7356 0.0311 -179.9479 179.6168 -0.3623 0.0675 -179.8896 179.6512 -0.3058 -0.301 179.6559 179.678 -0.3651 170.8835 -9.7914 52.3274 -128.3475 -73.8462 105.4789 179.2218 -0.7053 -0.0488 -179.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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= 5460 NPrTT= 28290 LenC2= 5017 LenP2D= 17137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.16D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00257 0.00730 0.01066 0.01519 0.01737 0.01792 0.01829 0.02052 0.02080 0.02090 0.02092 0.02117 0.02117 0.02168 0.03091 0.03150 0.05890 0.06502 0.06642 0.07202 0.11315 0.13775 0.14553 0.15928 0.15989 0.15999 0.16000 0.16003 0.16025 0.16191 0.21931 0.22002 0.22101 0.22570 0.22676 0.23908 0.24533 0.24944 0.25681 0.28383 0.31734 0.32918 0.32994 0.33109 0.33411 0.34009 0.34190 0.34323 0.34395 0.34736 0.34780 0.35773 0.36032 0.38204 0.39348 0.41497 0.44243 0.45561 0.45796 0.48472 0.51850 0.60160 0.60853 0.82560 1.00530 RFO step: Lambda=-2.86011894D-08. 1 2 3 0.00122736 0.00000130 0.00000000 0.00000056 0.00000002 0.00000002 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 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 2.63768 2.84607 2.37489 2.38651 2.71049 2.68633 2.84155 2.68803 2.84154 2.66089 2.06817 2.65844 2.07046 2.67445 2.06948 2.06969 2.83812 2.08641 2.09042 2.08974 2.56196 2.07537 2.06937 2.07317 2.01710 2.07822 2.21606 1.98888 2.07171 2.18724 2.02355 2.11675 2.05665 2.10979 2.12259 2.04246 2.11812 2.12993 1.99233 2.16056 2.09072 2.09162 2.10084 2.08623 2.09756 2.09937 1.86817 1.89296 1.87277 1.96640 1.96688 1.89302 2.13041 2.11190 2.04083 2.15851 2.02224 2.10200 2.11968 2.12525 2.03825 -0.00089 -3.11452 2.92964 -1.22743 0.81422 -0.01490 3.08517 3.11927 -0.06383 0.01619 -3.12636 -3.11892 0.02171 -0.24430 2.92581 2.89020 -0.22287 0.00154 3.13628 -3.10238 0.03235 3.09754 -0.05371 -0.08454 3.04739 -0.00373 3.13691 3.13885 -0.00369 0.01097 -3.13796 -3.12347 0.01079 -0.00988 3.13905 3.13267 -0.00159 2.18923 -0.98395 0.10995 -3.06323 -2.03917 1.07083 3.09624 -0.04086 -0.01238 3.13370 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00004 0.00000 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00008 -0.00001 0.00006 0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00005 -0.00001 0.00003 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00006 0.00011 -0.00009 0.00004 -0.00014 0.00003 0.00002 0.00007 -0.00010 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00005 -0.00004 0.00014 0.00210 0.00224 0.00228 -0.00011 -0.00033 -0.00024 -0.00047 0.00008 0.00006 0.00021 0.00018 -0.00054 -0.00036 -0.00068 -0.00050 0.00001 -0.00004 0.00021 0.00016 0.00013 0.00006 -0.00009 -0.00016 0.00004 0.00006 0.00006 0.00009 0.00011 0.00014 0.00016 0.00019 -0.00014 -0.00016 -0.00016 -0.00018 0.00097 0.00093 0.00078 0.00073 0.00082 0.00077 -0.00007 0.00001 -0.00002 0.00005 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00009 0.00008 0.00001 -0.00008 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 0.00007 -0.00004 -0.00006 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00013 0.00053 0.00052 0.00054 -0.00035 -0.00049 -0.00042 -0.00056 0.00027 0.00009 0.00033 0.00016 -0.00078 -0.00067 -0.00085 -0.00073 0.00022 0.00003 0.00035 0.00017 -0.00024 -0.00027 -0.00038 -0.00042 -0.00005 -0.00006 0.00013 0.00012 0.00000 -0.00003 0.00019 0.00016 -0.00008 -0.00005 -0.00007 -0.00005 -0.00048 -0.00044 -0.00051 -0.00048 -0.00040 -0.00036 0.00012 -0.00021 0.00008 -0.00024 -0.00005 -0.00006 -0.00002 -0.00004 -0.00004 0.00000 0.00009 -0.00003 0.00006 0.00004 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00006 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00009 0.00008 0.00003 -0.00015 0.00010 -0.00002 0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00012 -0.00018 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 0.00014 -0.00002 -0.00001 -0.00020 0.00000 0.00006 0.00006 -0.00012 0.00004 -0.00005 0.00001 0.00006 0.00001 -0.00006 -0.00002 0.00027 0.00263 0.00276 0.00282 -0.00045 -0.00082 -0.00066 -0.00103 0.00035 0.00015 0.00054 0.00034 -0.00133 -0.00103 -0.00153 -0.00123 0.00023 0.00000 0.00056 0.00033 -0.00011 -0.00021 -0.00047 -0.00057 -0.00002 0.00000 0.00019 0.00021 0.00011 0.00010 0.00035 0.00035 -0.00022 -0.00021 -0.00024 -0.00023 0.00049 0.00049 0.00026 0.00026 0.00042 0.00041 0.00005 -0.00020 0.00005 -0.00019 2.63763 2.84601 2.37487 2.38647 2.71046 2.68633 2.84164 2.68800 2.84160 2.66093 2.06817 2.65849 2.07047 2.67447 2.06948 2.06970 2.83812 2.08640 2.09046 2.08980 2.56195 2.07540 2.06939 2.07321 2.01712 2.07823 2.21597 1.98896 2.07174 2.18710 2.02365 2.11672 2.05667 2.10979 2.12257 2.04250 2.11809 2.13005 1.99214 2.16062 2.09072 2.09162 2.10084 2.08623 2.09757 2.09937 1.86827 1.89309 1.87274 1.96640 1.96668 1.89302 2.13047 2.11196 2.04072 2.15855 2.02219 2.10201 2.11973 2.12525 2.03819 -0.00091 -3.11426 2.93227 -1.22467 0.81704 -0.01535 3.08436 3.11861 -0.06486 0.01654 -3.12621 -3.11838 0.02205 -0.24563 2.92478 2.88867 -0.22410 0.00177 3.13627 -3.10182 0.03269 3.09744 -0.05392 -0.08501 3.04682 -0.00375 3.13692 3.13904 -0.00348 0.01108 -3.13785 -3.12312 0.01114 -0.01010 3.13884 3.13243 -0.00182 2.18973 -0.98346 0.11021 -3.06297 -2.03875 1.07125 3.09629 -0.04106 -0.01233 3.13351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.004753 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.074224e-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 3 4 4 4 5 5 6 6 7 7 9 9 10 11 11 11 12 13 13 14 14 8 11 8 12 5 6 8 7 12 9 15 10 16 10 17 18 13 19 20 21 14 22 23 24 1.3958 1.5061 1.2567 1.2629 1.4343 1.4215 1.5037 1.4224 1.5037 1.4081 1.0944 1.4068 1.0956 1.4153 1.0951 1.0952 1.5019 1.1041 1.1062 1.1058 1.3557 1.0982 1.0951 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 4 4 7 4 4 9 5 5 10 1 1 2 6 6 10 7 7 9 1 1 1 13 13 19 3 3 5 11 11 14 13 13 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 6 8 8 7 12 12 9 15 15 10 16 16 2 4 4 10 17 17 9 18 18 13 19 20 19 20 20 5 21 21 14 22 22 23 24 24 115.5712 119.0733 126.9708 113.9547 118.7002 125.3198 115.9407 121.2806 117.8371 120.8822 121.6155 117.0242 121.3591 122.036 114.152 123.7911 119.7892 119.8412 120.3695 119.5323 120.1816 120.2848 107.0382 108.4585 107.3016 112.6666 112.6938 108.4618 122.0636 121.0028 116.9312 123.6737 115.8658 120.4357 121.4486 121.7676 116.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 4 4 7 7 4 4 15 15 5 5 16 16 6 6 17 17 1 1 19 19 20 20 11 11 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 13 13 13 8 8 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 2 4 13 19 20 7 12 7 12 9 15 9 15 1 2 1 2 10 16 10 16 3 21 3 21 10 17 10 17 9 18 9 18 7 18 7 18 14 22 14 22 14 22 23 24 23 -0.0511 -178.4491 167.8562 -70.3265 46.6512 -0.8539 176.7674 178.7213 -3.6574 0.9277 -179.1274 -178.7009 1.244 -13.9973 167.6368 165.5964 -12.7695 0.0885 179.6955 -177.7533 1.8537 177.4762 -3.0774 -4.844 174.6025 -0.2137 179.7319 179.843 -0.2113 0.6284 -179.7916 -178.9616 0.6184 -0.566 179.8544 179.4886 -0.091 125.4337 -56.3763 6.2996 -175.5104 -116.8359 61.3542 177.4015 -2.3412 -0.7096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,13,10,9,7,6,11,12,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7s9;s1;s3s5;s11;s13;s6;s7;s9;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255040 0.000000 3.745205 5.384534 0.000000 2.362373 2.427159 3.631789 0.000000 2.845521 3.649784 2.371371 1.405238 0.000000 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2.36123 0.18102 0.25647 -0.25208 0.37440 0.00421 -0.04774 -0.00025 0.01742 -0.04290 0.00842 0.00733 0.00756 0.00193 0.07533 -0.00031 0.02696 -0.00974 -0.00975 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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 1.13236 0.85929 0.94822 0.89135 0.99947 1.22579 1.21301 0.18924 0.43322 0.40611 1.13245 0.85922 0.97264 0.84221 1.28337 1.05518 1.07306 0.39833 0.31748 0.27558 1.13247 0.85920 0.97652 0.84260 1.25234 1.12493 1.01783 0.39830 0.28454 0.28437 1.17430 0.81378 0.75328 0.46617 0.89250 0.91918 0.81713 -0.01560 -0.11184 0.13303 1.17434 0.81379 0.75611 0.46325 0.92240 0.89575 0.79981 -0.08176 -0.09273 0.12914 1.17437 0.81398 0.75546 0.54962 0.91762 0.91887 0.78424 0.05945 0.17745 0.20809 1.17437 0.81399 0.75633 0.54509 0.91595 0.92761 0.77557 0.05570 0.17110 0.20604 1.17450 0.81377 0.80254 0.22467 0.90689 0.78053 0.80941 0.06840 0.15813 0.11026 1.17440 0.81411 0.75921 0.51623 0.92490 0.91172 0.77995 0.05175 0.10737 0.18048 1.17440 0.81411 0.75881 0.51822 0.94314 0.89330 0.78047 0.15433 -0.00646 0.18896 1.17439 0.81415 0.75278 0.63014 0.67362 0.95626 0.97474 0.03151 0.13691 0.16272 1.17457 0.81378 0.79786 0.49506 0.92251 0.82754 0.76510 0.16262 0.10670 0.13207 1.17444 0.81414 0.76535 0.43566 0.94352 0.83434 0.82253 0.02964 0.09781 0.15778 1.17439 0.81429 0.75398 0.57109 0.93164 0.87167 0.83788 0.10944 0.24628 0.25573 0.51196 0.21843 0.50957 0.21430 0.51684 0.23964 0.51678 0.24055 0.50672 0.24181 0.51044 0.24525 0.51429 0.28109 0.51165 0.23662 0.51777 0.25154 0.51916 0.25689 0.2467 1.8310 0.2891 1.8700 -60.7909 -85.8573 -88.6969 6.4345 0.5733 -5.7165 17.6575 -7.4090 -10.2485 6.4345 0.5733 -5.7165 25.6215 4.9282 31.4091 15.3664 -1.4021 5.4795 9.4473 -11.1893 19.4365 0.7572 -2690.0187 -923.5272 -369.9422 -124.2330 -48.0407 -151.5161 -217.5862 27.9214 -207.8294 -619.5606 -605.2187 -240.9261 -25.8193 53.2215 -53.9859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,13,10,9,7,6,11,12,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7s9;s1;s3s5;s11;s13;s6;s7;s9;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321345 0.000000 4.035418 5.706853 0.000000 2.434509 2.437717 3.746700 0.000000 2.954878 3.760063 2.423244 1.434331 0.000000 3.680724 2.803442 4.884247 1.421546 2.461643 0.000000 4.363767 4.890432 2.805864 2.457688 1.422446 2.808263 0.000000 1.395801 1.256738 4.468298 1.503681 2.629176 2.453080 3.889481 0.000000 4.881511 4.209312 5.077929 2.466199 2.850160 1.408085 2.438188 3.778644 0.000000 5.158456 5.081922 4.212393 2.849346 2.469899 2.442490 1.406787 4.345396 1.415259 0.000000 1.506076 2.728313 5.326555 3.812663 4.458094 4.895444 5.867814 2.455863 6.201407 6.613978 0.000000 2.847457 4.446511 1.262885 2.610018 1.503679 3.880649 2.481066 3.209031 4.348913 3.800030 4.220035 0.000000 2.418556 4.180482 5.383349 4.835192 5.139578 6.053359 6.526065 3.698339 7.257965 7.462035 1.501870 4.511581 0.000000 3.534485 5.223967 6.060236 5.947553 6.151312 7.206252 7.536062 4.808775 8.407262 8.552706 2.520223 5.327081 1.355729 0.000000 3.940198 2.401554 5.852302 2.161374 3.442232 1.094428 3.902520 2.575503 2.182301 3.441325 4.894313 4.763529 6.193152 7.348711 0.000000 5.022119 5.855396 2.398228 3.434904 2.154075 3.903472 1.095642 4.773938 3.442194 2.187168 6.516730 2.605603 6.986092 7.904948 4.997511 0.000000 5.823136 4.832442 6.146347 3.453774 3.945254 2.171774 3.433947 4.624442 1.095120 2.183897 7.060736 5.443653 8.187324 9.357007 2.514782 4.355945 0.000000 6.234461 6.148294 4.843312 3.944568 3.458899 3.436991 2.174351 5.439934 2.183086 1.095235 7.699435 4.655157 8.508344 9.589584 4.351794 2.527625 2.521250 0.000000 2.130780 2.834058 5.742436 4.182310 4.872258 5.205625 6.275731 2.799391 6.532861 6.992561 1.104082 4.634081 2.180054 2.683870 5.133433 6.934542 7.361935 8.079998 0.000000 2.117286 2.499198 6.097960 4.038223 4.921384 4.881174 6.269586 2.610879 6.235753 6.833153 1.106202 4.945391 2.182025 3.246287 4.677712 7.023810 6.983496 7.917305 1.793379 0.000000 2.120684 4.067872 2.063115 2.840363 2.233877 4.245434 3.466871 2.878825 4.997903 4.687255 3.306021 1.105844 3.507415 4.247709 4.947964 3.703303 6.079914 5.622534 3.683194 4.160291 0.000000 2.709546 4.585129 5.243052 4.923891 5.109952 6.125461 6.413975 3.974322 7.239294 7.363781 2.213800 4.474667 1.098241 2.133686 6.337581 6.818188 8.172443 8.368525 3.132582 2.616968 3.610453 0.000000 4.418103 6.240321 6.466025 6.799300 6.862833 8.094204 8.199999 5.751901 9.241358 9.288865 3.519124 5.899906 2.141566 1.095063 8.293736 8.465922 10.216528 10.293577 3.776351 4.169961 4.860308 2.483457 0.000000 3.881834 5.284410 6.496857 6.218228 6.500237 7.435393 7.898253 5.014557 8.672564 8.878011 2.784513 5.721929 2.146548 1.097075 7.514144 8.301077 9.597671 9.927455 2.487796 3.541208 4.617062 3.119500 1.866936 0.000000 1.1446668 0.4155038 0.3101176 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= 156 157 157 157 157 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5460 NPrTT= 28290 LenC2= 4998 LenP2D= 16975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.54D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.710441281186 -649.783682211927 -0.073240930741 -649.855457199347 -0.071774987420 -649.480250687570 0.375206511777 -649.938098157783 -0.457847470213 -649.965844760703 -0.027746602920 -649.967533425695 -0.001688664992 -649.967597297555 -0.000063871859 -649.967609004780 -0.000011707226 -649.967610973324 -0.000001968543 -649.967641295224 -0.000030321900 -649.967641396307 -0.000000101083 -649.967641404270 -0.000000007963 -649.967641446413 -0.000000042143 -649.967641450689 -0.000000004276 -649.967641450858 -0.000000000169 -649.967641450869 -0.000000000011 -649.967641450868 0.000000000001 -649.967641451 18 6.476941982663e+02 -3.165854935379e+03 1.044170430379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.70628126e-02 7.20370335e-01 1.13745706e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000479022 -0.005341918 -0.012973629 -0.013969279 0.043296651 0.053055671 0.018523607 -0.056031727 -0.045554076 -0.006029948 0.008852223 0.009135512 -0.009965867 -0.008551467 -0.003556790 -0.000198703 0.009143529 0.006202521 0.008292727 -0.007731993 -0.006248400 0.017908296 -0.030573725 -0.039142811 0.004343132 0.011019391 0.003694979 0.009815775 -0.005011314 -0.004813209 0.002588808 0.004537181 0.002028633 -0.011825276 0.044646290 0.038658503 0.012293710 0.003342919 -0.001942792 -0.021791625 -0.011480328 -0.002115068 -0.001497757 -0.000254769 0.000293974 -0.001528832 -0.000718778 0.000502145 0.001885034 0.002434882 0.000402433 0.003073642 -0.000201425 -0.000603984 -0.002661974 0.001608848 -0.001936411 -0.003165785 0.000448948 0.002353958 -0.001189145 -0.002211056 0.003009383 -0.001422496 -0.001875172 -0.002348285 -0.000321017 -0.007989954 -0.006784033 -0.003636048 0.008642762 0.008681776 0.056031727 0.016325192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.983590660235 -649.983652483378 -0.000061823143 -649.983652135916 0.000000347462 -649.983632872908 0.000019263008 -649.983632373469 0.000000499440 -649.983633063428 -0.000000689960 -649.983633062040 0.000000001388 -649.983633099504 -0.000000037464 -649.983633100034 -0.000000000530 -649.983633100136 -0.000000000102 -649.983633100148 -0.000000000012 -649.983633100 11 6.468489337500e+02 -3.131845078209e+03 1.027773067431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -18.821407 -18.772899 -18.765559 -10.044871 -9.984201 -9.971390 -9.952791 -9.942173 -9.934036 -9.933112 -9.931014 -9.927960 -9.926219 -9.915255 -1.021330 -0.954523 -0.942199 -0.806032 -0.740875 -0.716715 -0.707673 -0.652470 -0.608226 -0.583948 -0.536189 -0.527943 -0.520919 -0.486274 -0.456339 -0.444235 -0.439418 -0.425906 -0.406252 -0.404125 -0.398016 -0.391267 -0.371344 -0.370005 -0.355390 -0.346096 -0.333461 -0.328526 -0.325838 -0.313247 -0.274848 -0.257074 -0.254665 -0.249366 -0.239048 -0.206937 -0.120335 -0.086515 -0.052608 -0.023351 -0.013875 0.050411 0.089417 0.091324 0.097698 0.108763 0.111991 0.117010 0.125180 0.137182 0.149173 0.152169 0.159248 0.172536 0.178814 0.191348 0.205845 0.207980 0.216992 0.233349 0.252203 0.253758 0.263060 0.264031 0.276532 0.282639 0.289604 0.295689 0.298967 0.304744 0.318361 0.328860 0.337138 0.346361 0.348194 0.353617 0.364771 0.367948 0.370790 0.386908 0.398469 0.408209 0.414582 0.418613 0.432328 0.448736 0.453838 0.469714 0.495944 0.513289 0.527327 0.548970 0.553985 0.558431 0.585469 0.598600 0.628993 0.652737 0.666436 0.683511 0.710029 0.721259 0.727055 0.745121 0.775123 0.828413 0.838446 0.849499 0.869695 0.889607 0.916071 0.945003 0.949753 0.958636 0.991900 0.997820 1.020173 1.051599 1.075413 1.126888 1.140332 1.157382 1.171145 1.221669 1.240413 1.267621 1.297692 1.336411 1.450170 1.637028 1.684313 1.749442 22.249506 22.370968 22.472317 22.531024 22.543945 22.552793 22.578969 22.656479 22.663537 22.678220 22.755710 41.494955 41.521579 41.548167 29.115463 29.116998 29.117424 15.955878 15.954999 15.958640 15.953949 15.953853 15.955502 15.955571 15.954147 15.954157 15.956537 15.957017 2.480217 2.659582 2.807825 1.529613 1.587473 1.643556 1.669118 1.685630 1.671815 1.548810 1.488915 1.697778 1.321198 1.453715 1.243724 1.479564 1.406728 1.433988 1.465396 1.949149 1.287724 1.351856 1.305403 2.174108 1.473797 1.558103 1.534266 1.422998 1.380000 1.970034 2.229486 1.580417 1.339848 1.336676 2.091066 2.304757 1.840190 1.674938 1.491879 1.860347 1.834800 2.052725 1.380973 1.366713 1.852250 1.162002 1.178012 1.210791 1.311778 1.229126 1.508625 1.913950 1.737782 1.514492 1.564125 1.276245 1.198757 1.446736 1.295907 1.229461 1.806003 1.633998 1.474276 1.237517 1.411266 1.677156 1.726033 1.291623 1.498810 1.368507 1.539798 1.509284 1.824783 1.339916 2.078390 1.571674 1.548223 1.754557 1.818801 1.659514 1.715319 2.215323 2.037242 1.824557 2.359667 2.166404 2.202322 2.110986 2.213370 2.227785 1.881641 1.978234 2.956715 2.437735 2.017470 3.127019 2.199642 2.366570 2.402634 2.503717 2.642164 2.475685 2.586255 2.432089 2.575301 2.821688 2.824903 2.664490 2.855999 2.981453 2.791641 2.919523 2.849567 3.046286 2.934955 2.947440 2.791084 2.769389 2.673696 2.707822 2.993407 2.668957 2.933586 2.768789 2.769485 2.714591 2.824611 2.831283 2.910459 5.022785 5.095106 5.390988 57.412850 57.399306 57.407111 57.396948 57.393141 57.403204 57.401126 57.395620 57.395252 57.397459 57.381838 105.850335 105.843848 105.840004 6.468489337500D+02 PT2264.100S 2018-01-31T11:47:30.000+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 O C C C C C C C C C C C H H H H H H H H H H -0.298038 -0.209520 -0.173104 0.158071 0.219891 -0.359139 -0.341748 0.150898 -0.220113 -0.219281 -0.307208 -0.197806 -0.075202 -0.566395 0.269609 0.276133 0.243519 0.242667 0.251461 0.244316 0.204621 0.251729 0.230692 0.223948 0.00000 -9.97139 -9.95279 -9.94217 -9.93404 -9.93311 -9.93101 -9.92796 -9.92622 -9.91526 -1.02133 -0.95452 -0.94220 -0.80603 -0.74088 -0.71672 -0.70767 -0.65247 -0.60823 -0.58395 -0.53619 -0.52794 -0.52092 -0.48627 -0.45634 -0.44423 -0.43942 -0.42591 -0.40625 -0.40413 -0.39802 -0.39127 -0.37134 -0.37001 -0.35539 -0.34610 -0.33346 -0.32853 -0.32584 -0.31325 -0.27485 -0.25707 -0.25466 -0.24937 -0.23905 -0.20694 -0.12033 -0.08651 -0.05261 -0.02335 -0.01388 0.05041 0.08942 0.09132 0.09770 0.10876 0.11199 0.11701 0.12518 0.13718 0.14917 0.15217 0.15925 0.17254 0.17881 0.19135 0.20585 0.20798 0.21699 0.23335 0.25220 0.25376 0.26306 0.26403 0.27653 0.28264 0.28960 0.29569 0.29897 0.30474 0.31836 0.32886 0.33714 0.34636 0.34819 0.35362 0.36477 0.36795 0.37079 0.38691 0.39847 0.40821 0.41458 0.41861 0.43233 0.44874 0.45384 0.46971 0.49594 0.51329 0.52733 0.54897 0.55398 0.55843 0.58547 0.59860 0.62899 0.65274 0.66644 0.68351 0.71003 0.72126 0.72705 0.74512 0.77512 0.82841 0.83845 0.84950 0.86970 0.88961 0.91607 0.94500 0.94975 0.95864 0.99190 0.99782 1.02017 1.05160 1.07541 1.12689 1.14033 1.15738 1.17115 1.22167 1.24041 1.26762 1.29769 1.33641 1.45017 1.63703 1.68431 1.74944 22.24951 22.37097 22.47232 22.53102 22.54394 22.55279 22.57897 22.65648 22.66354 22.67822 22.75571 41.49495 41.52158 41.54817 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 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0.18541 0.20835 0.22292 0.50930 0.21280 0.50780 0.21176 0.51446 0.24409 0.51437 0.24486 0.51164 0.25161 0.50745 0.24734 0.50861 0.24347 0.51274 0.24986 0.51196 0.26122 0.51195 0.26544 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 O C C C C C C C C C C C H H H H H H H H H H -0.296259 -0.251355 -0.214066 0.127907 0.229628 -0.328982 -0.331313 0.200416 -0.218646 -0.220866 -0.331659 -0.225406 -0.052198 -0.544473 0.277897 0.280436 0.241448 0.240776 0.236753 0.245208 0.247924 0.237393 0.226825 0.222611 0.00000 -1.14657756e-01 7.12212125e-01 8.83565288e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2914 1.8103 0.2246 1.8473 -60.1081 -91.3790 -83.8398 10.0639 1.6483 -6.1784 18.3342 -12.9367 -5.3975 10.0639 1.6483 -6.1784 33.9982 7.4937 34.2808 11.1561 -11.8099 6.5600 -5.2978 -11.3042 21.8615 3.3366 -2923.6417 -1111.9634 -279.4113 -19.2643 -23.1500 -89.8909 -220.6541 27.9702 -180.1940 -662.1821 -578.5662 -245.2836 -36.0119 46.3929 -40.8031 0 -649.9836331 9.81E-9 1.32E-5 13.6310213,-9.6181158,-4.0129056,7.4822379,1.2254473,-4.5935232 C01 [X(C11H10O3)] -0.1146578 0.7122121 0.0883565 @ 0.000001586 0.000015337 -0.000007117 0.000004841 0.000026386 0.000013346 0.000005044 -0.000012460 -0.000007261 0.000017237 -0.000014247 -0.000017164 0.000014821 0.000022709 -0.000000850 -0.000009550 0.000004885 0.000012110 -0.000021519 -0.000016440 -0.000012100 -0.000046182 -0.000004872 0.000012726 0.000012786 0.000010340 -0.000006704 0.000022035 0.000000605 0.000005685 0.000036716 -0.000017609 -0.000004741 0.000000322 -0.000035780 0.000009943 -0.000008488 0.000013691 0.000012423 -0.000003066 0.000005341 -0.000015636 0.000001818 0.000001459 -0.000003763 0.000004013 -0.000002242 0.000005206 0.000003799 0.000000231 0.000003371 0.000002180 -0.000001172 -0.000006663 -0.000007352 0.000001639 -0.000005093 -0.000007076 0.000005568 -0.000014325 -0.000012463 0.000007958 0.000013252 0.000001750 0.000002792 -0.000005255 -0.000010749 -0.000009899 -0.000000466 -0.000002502 -0.000004218 0.000019076 180.11589999999995 AuxInfo=1/0/N:14,13,10,9,7,6,11,12,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7s9;s1;s3s5;s11;s13;s6;s7;s9;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246075 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,10,9,7,6,11,12,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7s9;s1;s3s5;s11;s13;s6;s7;s9;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2587.inp" -scrdir="/scratch/" chk=000246075-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 000246075 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 16 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000089 0.000026 0.101317 0.034970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.431592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.2394432135 160 376 160 50 50 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,10,9,7,6,11,12,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7s9;s1;s3s5;s11;s13;s6;s7;s9;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321345 0.000000 4.035418 5.706853 0.000000 2.434509 2.437718 3.746700 0.000000 2.954879 3.760063 2.423244 1.434331 0.000000 3.680724 2.803443 4.884247 1.421546 2.461642 0.000000 4.363768 4.890432 2.805865 2.457688 1.422446 2.808263 0.000000 1.395800 1.256738 4.468298 1.503682 2.629177 2.453081 3.889482 0.000000 4.881511 4.209313 5.077929 2.466199 2.850160 1.408085 2.438188 3.778644 0.000000 5.158456 5.081923 4.212393 2.849345 2.469898 2.442490 1.406786 4.345396 1.415259 0.000000 1.506076 2.728313 5.326555 3.812663 4.458095 4.895445 5.867815 2.455863 6.201407 6.613978 0.000000 2.847457 4.446511 1.262885 2.610017 1.503679 3.880648 2.481066 3.209031 4.348913 3.800029 4.220035 0.000000 2.418556 4.180482 5.383348 4.835192 5.139579 6.053359 6.526066 3.698339 7.257965 7.462035 1.501870 4.511581 0.000000 3.534485 5.223967 6.060236 5.947553 6.151313 7.206252 7.536063 4.808775 8.407263 8.552706 2.520223 5.327081 1.355729 0.000000 3.940198 2.401554 5.852302 2.161375 3.442232 1.094428 3.902520 2.575503 2.182301 3.441325 4.894313 4.763528 6.193152 7.348711 0.000000 5.022119 5.855396 2.398228 3.434903 2.154074 3.903472 1.095642 4.773938 3.442194 2.187168 6.516730 2.605603 6.986092 7.904948 4.997511 0.000000 5.823136 4.832442 6.146348 3.453774 3.945253 2.171774 3.433946 4.624442 1.095120 2.183898 7.060736 5.443653 8.187324 9.357007 2.514781 4.355945 0.000000 6.234462 6.148294 4.843312 3.944568 3.458899 3.436991 2.174350 5.439935 2.183086 1.095235 7.699435 4.655157 8.508344 9.589584 4.351793 2.527625 2.521251 0.000000 2.130779 2.834057 5.742436 4.182310 4.872258 5.205625 6.275731 2.799390 6.532860 6.992561 1.104081 4.634081 2.180054 2.683871 5.133432 6.934541 7.361934 8.079998 0.000000 2.117287 2.499198 6.097961 4.038223 4.921384 4.881174 6.269587 2.610879 6.235753 6.833153 1.106203 4.945391 2.182025 3.246287 4.677712 7.023810 6.983496 7.917305 1.793378 0.000000 2.120684 4.067872 2.063114 2.840363 2.233877 4.245434 3.466871 2.878825 4.997903 4.687255 3.306021 1.105844 3.507415 4.247709 4.947964 3.703303 6.079914 5.622534 3.683194 4.160291 0.000000 2.709546 4.585129 5.243051 4.923891 5.109952 6.125461 6.413976 3.974322 7.239293 7.363780 2.213800 4.474667 1.098240 2.133686 6.337581 6.818188 8.172443 8.368525 3.132582 2.616969 3.610452 0.000000 4.418103 6.240320 6.466025 6.799300 6.862834 8.094203 8.199999 5.751900 9.241358 9.288865 3.519123 5.899906 2.141565 1.095062 8.293735 8.465922 10.216527 10.293577 3.776351 4.169961 4.860307 2.483457 0.000000 3.881834 5.284410 6.496857 6.218229 6.500238 7.435393 7.898254 5.014557 8.672565 8.878011 2.784513 5.721930 2.146548 1.097076 7.514144 8.301077 9.597671 9.927455 2.487797 3.541208 4.617062 3.119501 1.866935 0.000000 C11H10O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,10,9,7,6,11,12,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:24OO1O1C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s7s9;s1;s3s5;s11;s13;s6;s7;s9;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1446669 0.4155037 0.3101176 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= 5460 NPrTT= 28290 LenC2= 4998 LenP2D= 16975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.54D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.732413652783 -649.792783830333 -0.060370177550 -649.857427927630 -0.064644097297 -649.453817805022 0.403610122608 -649.956239539255 -0.502421734233 -649.980146435713 -0.023906896458 -649.983348591748 -0.003202156034 -649.983636790970 -0.000288199223 -649.983660250992 -0.000023460022 -649.983662986931 -0.000002735939 -649.983628295391 0.000034691540 -649.983628278072 0.000000017320 -649.983628409240 -0.000000131169 -649.983628459373 -0.000000050133 -649.983628482179 -0.000000022806 -649.983628482522 -0.000000000343 -649.983628482570 -0.000000000048 -649.983628482581 -0.000000000011 -649.983628483 18 6.468489917769e+02 -3.131845118812e+03 1.027773055339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 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= 7.33D-15 1.33D-09 XBig12= 3.87D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.63D+02 2.00D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 6.17D-01 7.42D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 4.82D-04 2.37D-03. 52 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 6.92D-08 3.31D-05. 8 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 4.65D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 7.97D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.708 -13.847 142.760 12.141 0.179 63.983 316.434 -28.714 333.232 31.894 1.288 102.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT953.500S 2018-01-31T11:51:42.000+01:00 -18.82141 -18.77290 -18.76557 -10.04487 -9.98421 -9.97139 -9.95280 -9.94218 -9.93404 -9.93312 -9.93102 -9.92797 -9.92619 -9.91522 -1.02133 -0.95453 -0.94220 -0.80604 -0.74087 -0.71671 -0.70767 -0.65246 -0.60823 -0.58395 -0.53619 -0.52794 -0.52091 -0.48628 -0.45634 -0.44424 -0.43942 -0.42590 -0.40625 -0.40412 -0.39802 -0.39127 -0.37134 -0.37001 -0.35539 -0.34609 -0.33346 -0.32853 -0.32584 -0.31325 -0.27485 -0.25706 -0.25466 -0.24937 -0.23904 -0.20694 -0.12034 -0.08652 -0.05258 -0.02336 -0.01388 0.05041 0.08942 0.09130 0.09769 0.10878 0.11199 0.11701 0.12517 0.13717 0.14917 0.15217 0.15925 0.17253 0.17881 0.19133 0.20584 0.20798 0.21698 0.23334 0.25220 0.25375 0.26310 0.26400 0.27654 0.28266 0.28960 0.29571 0.29898 0.30475 0.31838 0.32890 0.33714 0.34636 0.34819 0.35363 0.36479 0.36793 0.37076 0.38689 0.39848 0.40820 0.41458 0.41868 0.43231 0.44874 0.45384 0.46971 0.49594 0.51329 0.52734 0.54901 0.55400 0.55845 0.58546 0.59861 0.62903 0.65277 0.66644 0.68350 0.71003 0.72124 0.72707 0.74512 0.77512 0.82842 0.83848 0.84950 0.86969 0.88960 0.91604 0.94500 0.94974 0.95863 0.99190 0.99783 1.02017 1.05157 1.07539 1.12686 1.14037 1.15740 1.17118 1.22168 1.24042 1.26763 1.29768 1.33642 1.45018 1.63703 1.68431 1.74944 22.24950 22.37099 22.47231 22.53102 22.54395 22.55279 22.57896 22.65647 22.66356 22.67821 22.75570 41.49495 41.52157 41.54816 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 O C C C C C C C C C C C H H H H H H H H H H -0.296234 -0.251351 -0.214058 0.127998 0.229514 -0.328968 -0.331390 0.200372 -0.218689 -0.220813 -0.331742 -0.225326 -0.051931 -0.544518 0.277901 0.280481 0.241470 0.240758 0.236750 0.245217 0.247866 0.237326 0.226807 0.222560 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 O O O C C C C C C C C C C C -0.296234 -0.251351 -0.214058 0.127998 0.229514 -0.051067 -0.050909 0.200372 0.022781 0.019945 0.150224 0.022541 0.185396 -0.095150 0.00000 -1.77871623e-02 -6.99117482e-01 1.97624251e-01 1.86707829e+02 -1.38474217e+01 1.42760224e+02 1.21405160e+01 1.79450930e-01 6.39828881e+01 -1.3585 -0.0011 -0.0006 0.0005 7.7150 8.5165 18.4568 38.3546 57.8177 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 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