Gaussian 09 GINC-KIMIK2034 CBGUSER 000288068 EM64L-G09RevD.01 14-Apr-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 132.07639999999998 0 1 AuxInfo=1/0/N:6,7,9,5,8,10,4,3,1,2/CRV:6.3,10.1/rA:22OO1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s3s5;s1s2s8;s5;s6;s6;s7;s7;s8;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5058.inp" -scrdir="/scratch/" chk=000288068.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 000288068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 22 10 8 9 19 5 20 21 6 9 11 7 12 13 8 14 15 10 16 17 18 1.374 0.9951 1.2067 1.4917 1.4882 1.031 1.4857 1.0152 1.0149 1.5434 1.5563 1.1223 1.5313 1.1091 1.107 1.5433 1.1072 1.1088 1.5241 1.1262 1.1107 1.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 5 5 20 4 4 4 6 6 9 5 5 5 7 7 12 6 6 6 8 8 14 3 3 3 7 7 10 3 3 3 5 5 17 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 22 9 19 19 20 21 21 6 9 11 9 11 11 7 12 13 12 13 13 8 14 15 14 15 15 7 10 16 10 16 16 5 17 18 17 18 18 2 8 8 112.9099 110.8583 109.7614 109.7688 111.2488 111.8075 107.4947 108.9517 113.143 107.026 109.825 108.89 108.8948 111.0758 109.2583 110.4458 110.1768 110.2288 105.5065 110.118 110.0187 110.1836 110.1778 110.4077 105.8565 113.8686 107.0859 107.6866 109.0888 109.8064 109.1906 113.1832 107.7005 108.1721 110.8085 110.4938 106.1864 120.348 109.4184 130.2151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 22 22 9 9 9 19 19 19 8 8 8 19 19 19 20 20 20 21 21 21 4 4 4 9 9 9 11 11 11 4 4 4 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 3 3 7 7 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 2 8 7 10 16 7 10 16 5 17 18 5 17 18 6 9 11 6 9 11 7 12 13 7 12 13 7 12 13 3 17 18 3 17 18 3 17 18 8 14 15 8 14 15 8 14 15 3 10 16 3 10 16 3 10 16 1 2 1 2 1 2 1.7421 -179.6714 54.437 175.11 -67.5696 -66.9949 53.6781 170.9985 -54.4769 -177.3195 68.3038 66.9506 -55.892 -170.2687 -177.9837 59.5544 -60.393 61.8179 -60.6441 179.4086 -179.1915 59.0593 -56.5661 -54.7524 -176.5016 67.873 64.4037 -57.3455 -172.9709 177.1485 -61.7484 55.6648 55.1743 176.2773 -66.3094 -63.9789 57.1242 174.5375 54.5042 176.1341 -67.522 175.7158 -62.6543 53.6895 -68.2465 53.3833 169.7272 -54.8157 -174.3606 66.013 -176.3508 64.1043 -55.5222 67.0777 -52.4672 -172.0936 131.2602 -50.3372 -105.0755 73.3271 14.9314 -166.6659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3419 LenP2D= 12292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00448 0.00524 0.00552 0.00573 0.01499 0.01815 0.02059 0.02206 0.02889 0.03931 0.04007 0.04139 0.04565 0.04824 0.04991 0.05256 0.05481 0.05709 0.05940 0.06278 0.07531 0.07842 0.08193 0.08961 0.09329 0.09630 0.12092 0.13469 0.15207 0.15853 0.16008 0.16124 0.16698 0.18738 0.20195 0.22696 0.25666 0.26324 0.26709 0.27450 0.28792 0.30155 0.30860 0.31376 0.31686 0.32169 0.32428 0.32551 0.32710 0.32735 0.32900 0.32956 0.34836 0.42431 0.44819 0.45194 0.48601 0.50333 0.88455 RFO step: Lambda=-6.03981672D-08. 1 2 0.00079249 0.00000070 0.00000231 0.00000225 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D58 D59 D60 D61 D62 2.64400 1.88195 2.36465 2.78105 2.78974 1.94269 2.79201 1.93867 1.94082 2.92099 2.95657 2.09704 2.92160 2.08814 2.10219 2.96888 2.09036 2.09492 2.86910 2.09381 2.09084 2.10192 1.90771 1.98885 1.95437 2.00790 1.99317 1.97887 1.94520 1.91568 1.98733 1.87686 1.90148 1.88885 1.89111 1.95063 1.90507 1.89814 1.93185 1.90985 1.86607 1.91809 1.93193 1.91437 1.91547 1.90072 1.88268 1.98311 1.90180 1.90787 1.90244 1.87452 1.89211 2.00068 1.89203 1.89591 1.92469 1.87738 1.86860 2.13580 1.94875 2.19764 -0.01210 3.08419 0.87895 3.00374 -1.21449 -1.43794 0.68685 2.75180 -0.89272 -3.05110 1.20736 1.39832 -0.76007 -2.78480 -3.00273 1.14374 -0.95168 1.02665 -1.11007 3.07770 3.13848 0.99569 -1.03434 -0.95781 -3.10060 1.15256 1.09493 -1.04786 -3.07789 3.06195 -1.08039 0.95165 0.91744 3.05828 -1.19286 -1.13387 1.00697 3.03901 0.96231 3.08093 -1.12681 3.08976 -1.07480 1.00065 -1.14124 0.97739 3.05283 -0.90973 -3.03416 1.20251 -3.03818 1.12057 -0.92594 1.18769 -0.93674 -2.98325 2.71942 -0.46941 -1.39072 1.70363 0.64460 -2.54423 -0.00003 0.00002 0.00004 0.00006 -0.00001 0.00000 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00019 0.00004 0.00004 0.00012 0.00003 0.00000 0.00018 0.00008 0.00009 0.00001 -0.00006 -0.00001 0.00003 -0.00003 0.00001 -0.00016 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00024 -0.00009 -0.00015 -0.00006 -0.00026 -0.00028 -0.00026 -0.00009 0.00005 -0.00005 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00005 0.00009 -0.00007 -0.00007 0.00003 0.00012 -0.00007 0.00006 -0.00006 -0.00024 -0.00002 0.00020 0.00015 -0.00004 -0.00004 -0.00003 -0.00004 0.00003 0.00003 0.00008 -0.00011 0.00014 -0.00004 -0.00003 -0.00011 0.00031 0.00037 0.00017 0.00060 0.00065 0.00045 -0.00013 -0.00011 -0.00015 -0.00047 -0.00044 -0.00049 -0.00059 -0.00061 -0.00065 0.00029 0.00028 0.00023 0.00004 0.00005 -0.00003 0.00006 0.00007 -0.00001 0.00014 0.00015 0.00006 -0.00009 -0.00015 -0.00003 -0.00004 -0.00009 0.00003 -0.00009 -0.00015 -0.00003 0.00006 0.00012 0.00017 0.00006 0.00011 0.00016 0.00013 0.00019 0.00024 -0.00026 -0.00006 -0.00022 -0.00020 0.00000 -0.00016 -0.00031 -0.00011 -0.00026 -0.00133 -0.00142 -0.00143 -0.00151 -0.00115 -0.00124 -0.00009 0.00003 -0.00001 0.00018 -0.00004 0.00001 0.00015 0.00007 0.00004 0.00000 -0.00004 0.00001 0.00009 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00007 0.00006 0.00004 0.00001 0.00002 0.00017 0.00019 0.00011 -0.00024 -0.00023 -0.00030 0.00002 -0.00007 -0.00011 0.00002 0.00005 0.00009 0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00005 0.00003 0.00003 0.00004 0.00000 -0.00003 -0.00007 -0.00003 0.00022 -0.00014 0.00000 -0.00011 0.00006 -0.00005 0.00010 0.00000 0.00006 -0.00003 -0.00009 -0.00022 0.00012 0.00011 0.00031 0.00060 -0.00023 -0.00009 0.00003 -0.00075 -0.00061 -0.00048 0.00014 0.00003 0.00007 0.00071 0.00060 0.00064 -0.00067 -0.00066 -0.00066 0.00020 0.00021 0.00021 -0.00002 -0.00004 0.00000 -0.00008 -0.00010 -0.00006 0.00007 0.00006 0.00009 -0.00003 0.00011 0.00002 -0.00002 0.00012 0.00003 -0.00015 -0.00001 -0.00009 -0.00001 0.00003 -0.00001 0.00001 0.00006 0.00001 -0.00006 -0.00002 -0.00007 0.00024 -0.00002 -0.00003 0.00018 -0.00008 -0.00009 0.00028 0.00002 0.00001 -0.00073 -0.00044 -0.00062 -0.00033 -0.00073 -0.00043 0.00010 0.00007 0.00003 0.00030 -0.00001 0.00001 0.00032 0.00014 0.00013 0.00000 -0.00011 0.00000 0.00012 -0.00002 -0.00001 -0.00020 -0.00002 -0.00002 -0.00007 0.00005 0.00002 0.00000 -0.00022 0.00009 0.00005 0.00006 -0.00050 -0.00051 -0.00057 -0.00007 -0.00002 -0.00015 0.00006 0.00006 0.00013 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00003 -0.00003 -0.00005 0.00007 0.00012 -0.00010 -0.00001 -0.00009 -0.00002 -0.00016 0.00020 0.00004 0.00003 -0.00009 0.00007 -0.00005 0.00008 0.00000 -0.00001 -0.00032 0.00026 0.00007 0.00028 0.00049 0.00008 0.00027 0.00020 -0.00015 0.00004 -0.00003 0.00001 -0.00008 -0.00008 0.00024 0.00015 0.00015 -0.00126 -0.00127 -0.00131 0.00049 0.00049 0.00044 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00007 0.00021 0.00020 0.00016 -0.00013 -0.00004 -0.00001 -0.00006 0.00003 0.00006 -0.00024 -0.00016 -0.00012 0.00006 0.00015 0.00016 0.00007 0.00017 0.00017 0.00007 0.00017 0.00017 -0.00002 -0.00008 -0.00024 -0.00002 -0.00008 -0.00024 -0.00002 -0.00009 -0.00024 -0.00206 -0.00185 -0.00205 -0.00184 -0.00188 -0.00167 2.64410 1.88202 2.36468 2.78134 2.78974 1.94270 2.79233 1.93882 1.94095 2.92100 2.95646 2.09703 2.92172 2.08812 2.10218 2.96868 2.09034 2.09490 2.86903 2.09386 2.09087 2.10193 1.90749 1.98894 1.95442 2.00796 1.99266 1.97836 1.94464 1.91561 1.98731 1.87670 1.90153 1.88892 1.89124 1.95066 1.90507 1.89815 1.93184 1.90979 1.86610 1.91806 1.93188 1.91444 1.91559 1.90062 1.88267 1.98302 1.90178 1.90771 1.90265 1.87456 1.89214 2.00059 1.89209 1.89587 1.92478 1.87738 1.86859 2.13548 1.94901 2.19771 -0.01183 3.08468 0.87903 3.00401 -1.21429 -1.43809 0.68689 2.75177 -0.89270 -3.05118 1.20728 1.39856 -0.75992 -2.78465 -3.00399 1.14247 -0.95299 1.02715 -1.10958 3.07814 3.13850 0.99570 -1.03437 -0.95782 -3.10062 1.15249 1.09514 -1.04766 -3.07773 3.06183 -1.08043 0.95164 0.91739 3.05831 -1.19280 -1.13411 1.00682 3.03889 0.96236 3.08109 -1.12666 3.08984 -1.07463 1.00082 -1.14117 0.97755 3.05300 -0.90975 -3.03425 1.20227 -3.03819 1.12049 -0.92618 1.18767 -0.93683 -2.98350 2.71736 -0.47127 -1.39277 1.70179 0.64272 -2.54590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.004756 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286882e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 22 10 8 9 19 5 20 21 6 9 11 7 12 13 8 14 15 10 16 17 18 1.3991 0.9959 1.2513 1.4717 1.4763 1.028 1.4775 1.0259 1.027 1.5457 1.5645 1.1097 1.546 1.105 1.1124 1.5711 1.1062 1.1086 1.5183 1.108 1.1064 1.1123 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 8 8 9 5 5 20 4 4 4 6 6 9 5 5 5 7 7 12 6 6 6 8 8 14 3 3 3 7 7 10 3 3 3 5 5 17 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 22 9 19 19 20 21 21 6 9 11 9 11 11 7 12 13 12 13 13 8 14 15 14 15 15 7 10 16 10 16 16 5 17 18 17 18 18 2 8 8 109.3038 113.9526 111.9769 115.0441 114.2 113.3809 111.452 109.7606 113.8656 107.5359 108.9465 108.2233 108.3527 111.7629 109.1524 108.7555 110.6868 109.4266 106.918 109.8986 110.6912 109.6855 109.7485 108.903 107.8697 113.6239 108.9653 109.3126 109.002 107.402 108.4102 114.6305 108.4051 108.6278 110.2767 107.566 107.063 122.3725 111.6551 125.9153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 22 22 9 9 9 19 19 19 8 8 8 19 19 19 20 20 20 21 21 21 4 4 4 9 9 9 11 11 11 4 4 4 6 6 6 11 11 11 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 3 3 7 7 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 2 8 7 10 16 7 10 16 5 17 18 5 17 18 6 9 11 6 9 11 7 12 13 7 12 13 7 12 13 3 17 18 3 17 18 3 17 18 8 14 15 8 14 15 8 14 15 3 10 16 3 10 16 3 10 16 1 2 1 2 1 -0.6935 176.711 50.3602 172.1019 -69.5851 -82.3881 39.3536 157.6666 -51.1489 -174.8153 69.1764 80.1176 -43.5488 -159.5571 -172.0436 65.5314 -54.5272 58.8229 -63.6021 176.3393 179.8217 57.0489 -59.2632 -54.8783 -177.6511 66.0368 62.735 -60.0378 -176.3499 175.437 -61.902 54.5254 52.5657 175.2267 -68.3459 -64.9657 57.6953 174.1227 55.1361 176.5244 -64.5616 177.0304 -61.5813 57.3327 -65.3881 56.0001 174.9142 -52.1235 -173.8448 68.8989 -174.0747 64.204 -53.0523 68.0499 -53.6714 -170.9277 155.8115 -26.8954 -79.6823 97.6109 36.9329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:6,7,9,5,8,10,4,3,1,2/CRV:6.3,10.1/rA:22OO1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s3s5;s1s2s8;s5;s6;s6;s7;s7;s8;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240402 0.000000 3.464372 2.953112 0.000000 6.631012 6.318213 3.860452 0.000000 5.291459 4.836097 2.541762 1.485733 0.000000 4.620816 4.562646 2.969267 2.465539 1.543386 0.000000 3.311759 3.176421 2.543703 3.830198 2.535114 1.531330 0.000000 2.367086 2.480711 1.491748 4.297172 2.932596 2.520452 1.543347 0.000000 4.697066 4.364592 1.488212 2.539126 1.556331 2.536431 2.940221 2.453774 0.000000 1.373983 1.206713 2.425724 5.734839 4.301459 3.854998 2.498655 1.524092 3.767174 0.000000 5.625606 4.716869 2.828909 2.107956 1.122315 2.182480 2.810183 3.341599 2.193862 4.457388 0.000000 5.429704 5.252276 3.973939 2.697828 2.177460 1.109104 2.178693 3.488473 3.498451 4.665274 2.487677 0.000000 4.730013 5.150582 3.406669 2.695354 2.191123 1.106965 2.177749 2.835654 2.848978 4.243004 3.106357 1.764072 0.000000 3.189330 3.532030 3.487984 4.634217 3.496275 2.175261 1.107223 2.187860 3.933662 2.778734 3.827459 2.535449 2.475984 0.000000 3.737560 2.929404 2.873281 4.191414 2.847195 2.178547 1.108794 2.191978 3.395950 2.688468 2.665775 2.481409 3.092543 1.768119 0.000000 2.382151 3.321910 2.124748 4.504536 3.365936 2.821744 2.197331 1.126236 2.744837 2.172492 4.052496 3.843457 2.680204 2.505553 3.118905 0.000000 5.529886 4.947479 2.110350 2.833193 2.209977 3.509550 3.944512 3.400783 1.110704 4.532047 2.522855 4.355043 3.869297 4.984287 4.221190 3.739594 0.000000 4.785072 4.945977 2.117400 2.782947 2.206887 2.841471 3.374186 2.751202 1.111948 4.136630 3.121876 3.856452 2.706443 4.181062 4.091156 2.567202 1.777262 0.000000 3.836050 2.658076 1.031000 4.183428 2.811013 3.374094 2.817517 2.080451 2.077414 2.573860 2.673605 4.215073 4.056580 3.817663 2.733627 2.985406 2.374572 2.974341 0.000000 7.244423 6.759719 4.160304 1.015180 2.081167 3.366324 4.599824 4.887929 2.765660 6.272451 2.409539 3.628974 3.648718 5.496095 4.853915 5.145929 2.642940 3.082218 4.376822 0.000000 6.695988 6.710608 4.147323 1.014932 2.087545 2.703345 4.119393 4.463617 2.781488 5.972423 2.977252 3.039963 2.500524 4.793622 4.701781 4.413235 3.175106 2.604902 4.678111 1.637117 0.000000 0.995107 2.374519 4.249420 7.558894 6.181367 5.526618 4.136847 3.268857 5.574694 1.985590 6.418812 6.279664 5.691292 3.953227 4.392705 3.371191 6.340352 5.717134 4.471684 8.148220 7.665169 0.000000 3.1672479 0.7088509 0.6590841 -9.94580 -9.93078 -9.92095 -9.90272 -9.89720 -1.03765 -0.95005 -0.84420 -0.80722 -0.71639 -0.68600 -0.61143 -0.57702 -0.54523 -0.52194 -0.47041 -0.44566 -0.42849 -0.41853 -0.41181 -0.40853 -0.39144 -0.37016 -0.36033 -0.34093 -0.33765 -0.31839 -0.30991 -0.30200 -0.28612 -0.27907 -0.23868 -0.20250 -0.16549 -0.04180 0.03882 0.05498 0.07134 0.09310 0.09668 0.12159 0.12881 0.13408 0.13548 0.14135 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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 -18.80670 -18.76925 -13.98811 -13.97545 -10.03574 -9.94580 -9.93078 -9.92095 -9.90272 -9.89720 -1.03765 -0.95005 -0.84420 -0.80722 -0.71639 -0.68600 -0.61143 -0.57702 -0.54523 -0.52194 -0.47041 -0.44566 -0.42849 -0.41853 -0.41181 -0.40853 -0.39144 -0.37016 -0.36033 -0.34093 -0.33765 -0.31839 -0.30991 -0.30200 -0.28612 -0.27907 -0.23868 -0.20250 -0.16549 -0.04180 0.03882 0.05498 0.07134 0.09310 0.09668 0.12159 0.12881 0.13408 0.13548 0.14135 0.15673 0.16759 0.17874 0.18287 0.18535 0.20061 0.21148 0.21857 0.22420 0.24121 0.25155 0.27994 0.29736 0.30471 0.31411 0.32238 0.34337 0.35418 0.36828 0.38376 0.40421 0.42222 0.42882 0.44136 0.47323 0.48230 0.48530 0.50580 0.51843 0.53480 0.56443 0.58996 0.61514 0.64194 0.67621 0.69938 0.71186 0.77373 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3.493461 4.696309 2.487549 0.000000 4.658763 5.217007 3.332092 2.705519 2.175434 1.112431 2.184446 2.828120 2.801422 4.237473 3.082385 1.781556 0.000000 2.864732 3.782234 3.481165 4.662430 3.520984 2.195994 1.106170 2.205964 3.944255 2.791684 3.823093 2.556821 2.505797 0.000000 3.469973 3.155464 2.865475 4.184465 2.841833 2.184927 1.108585 2.196745 3.370110 2.693576 2.633779 2.515679 3.100526 1.790293 0.000000 2.509289 3.265807 2.114714 4.570283 3.419256 2.832460 2.176494 1.107998 2.805442 2.143676 4.066908 3.839738 2.657196 2.461621 3.085872 0.000000 5.723406 4.752164 2.105937 2.839492 2.207217 3.498640 3.944285 3.405083 1.106426 4.530699 2.509211 4.345737 3.822707 4.984910 4.177804 3.797733 0.000000 5.052805 4.851821 2.113185 2.743566 2.176102 2.808541 3.386594 2.795006 1.112290 4.189027 3.084938 3.808806 2.619891 4.195638 4.072295 2.673836 1.784259 0.000000 3.896332 2.423090 1.028028 4.346974 3.001159 3.541773 2.966006 2.086866 2.126287 2.524923 2.902998 4.427847 4.133904 3.936408 2.897281 2.964341 2.379785 2.992697 0.000000 7.377115 6.777305 4.251844 1.025901 2.116143 3.398138 4.655519 4.991929 2.867000 6.360194 2.414444 3.617634 3.690820 5.551649 4.859515 5.292453 2.747915 3.150645 4.592105 0.000000 6.801752 6.748375 4.187339 1.027036 2.107622 2.716927 4.162168 4.541866 2.842008 6.041603 2.987475 3.010588 2.510777 4.835753 4.717037 4.521247 3.238369 2.613508 4.849692 1.696453 0.000000 0.995883 2.401222 4.368550 7.551108 6.156178 5.406036 3.936857 3.280342 5.687263 1.967389 6.297462 6.075248 5.623093 3.668005 4.096729 3.472445 6.474084 5.948594 4.448278 8.230010 7.743769 0.000000 3.1060955 0.7187165 0.6397509 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3417 LenP2D= 12272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.902818379576 -494.989356735811 -0.086538356235 -495.081559742600 -0.092203006789 -494.410931234466 0.670628508135 -495.072856988557 -0.661925754092 -495.152946619361 -0.080089630803 -495.153892738326 -0.000946118965 -495.153971637798 -0.000078899472 -495.153984854932 -0.000013217134 -495.153961492678 0.000023362254 -495.153961372236 0.000000120442 -495.153961598923 -0.000000226686 -495.153961627576 -0.000000028653 -495.153961638614 -0.000000011038 -495.153961638905 -0.000000000291 -495.153961638909 -0.000000000004 -495.153961638919 -0.000000000010 -495.153961639 17 4.931157575427e+02 -2.282281478120e+03 7.315408767040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101529. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08437170e-01 -3.23467663e-02 -4.90238412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011902663 -0.001764391 -0.028482385 0.011872170 0.005042378 0.069382406 -0.004150677 0.002675915 -0.002422819 0.005846913 0.004123366 0.006419879 -0.007366609 0.002039536 -0.001445711 -0.005904644 0.006945829 0.004373125 0.002553565 0.009366451 -0.002310948 0.003956606 -0.010302083 0.000375331 0.002452298 -0.005111928 0.003970059 -0.017208074 -0.006142077 -0.054850790 0.001150727 -0.002272990 -0.007444369 -0.000079483 -0.002460743 0.000878948 -0.000070633 -0.003895490 -0.001764072 0.000705615 -0.000492745 -0.001328227 -0.000018538 -0.002985269 0.000993228 0.001716742 0.004885502 0.012525920 -0.000178395 0.002186465 -0.000455195 -0.000576161 0.003347960 0.000100102 0.003492078 -0.000756628 0.002101995 -0.008204747 -0.005863519 0.010398539 -0.000119136 0.000334819 -0.014844035 -0.001772282 0.001099642 0.003829019 0.069382406 0.012672947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.162248706017 -495.162267301677 -0.000018595661 -495.162266140945 0.000001160733 -495.162267635274 -0.000001494329 -495.162267694253 -0.000000058980 -495.162267705052 -0.000000010799 -495.162267705420 -0.000000000368 -495.162267705453 -0.000000000033 -495.162267705447 0.000000000005 -495.162267705 9 4.928266014173e+02 -2.276654390643e+03 7.289694015547e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101144. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.816812 -18.772796 -13.981161 -13.974236 -10.040737 -9.947379 -9.926257 -9.917404 -9.904309 -9.896348 -1.022488 -0.942624 -0.838114 -0.799801 -0.711279 -0.683706 -0.608461 -0.573275 -0.543154 -0.518978 -0.469577 -0.446217 -0.431741 -0.413800 -0.407925 -0.402673 -0.395845 -0.370811 -0.356982 -0.343015 -0.338373 -0.314387 -0.309604 -0.300885 -0.285676 -0.278624 -0.239476 -0.194845 -0.157626 -0.055259 0.032690 0.057587 0.075119 0.098482 0.100989 0.120102 0.126931 0.133965 0.138268 0.149872 0.155959 0.165427 0.175644 0.181465 0.185926 0.204025 0.206127 0.222831 0.227602 0.244755 0.249997 0.277715 0.298896 0.307342 0.310548 0.321798 0.342821 0.356501 0.361300 0.386767 0.405433 0.418916 0.426864 0.435709 0.463322 0.466659 0.484656 0.498763 0.502279 0.525411 0.569440 0.589859 0.608621 0.643025 0.663353 0.693899 0.709484 0.763282 0.776694 0.803393 0.807537 0.850291 0.867414 0.886321 0.945813 0.958448 0.969569 0.979683 0.999942 1.017256 1.035039 1.060324 1.085020 1.116137 1.135717 1.184552 1.207550 1.227576 1.308199 1.426551 1.478655 1.569089 1.600572 1.705650 22.393202 22.503345 22.594941 22.608180 22.660566 22.665625 31.482025 31.534557 41.454784 41.522800 29.116028 29.117236 22.048356 22.049285 15.956524 15.957842 15.960315 15.958287 15.957536 15.957358 2.509997 2.846740 1.688472 1.800375 1.521815 1.595434 1.731864 1.461685 1.769268 1.176023 1.445803 1.185698 1.768978 1.513956 1.558251 1.435844 1.410992 1.627090 1.453997 1.658665 1.607214 1.264106 1.612508 1.206656 1.607857 2.033079 2.393156 1.713929 1.735083 2.341839 1.564425 1.270458 1.291254 1.115210 1.020889 1.738172 1.238853 1.403417 1.419384 1.301115 1.716740 1.592360 1.425809 1.485570 1.694149 1.566634 1.615732 1.482328 1.599595 1.546139 1.423786 1.470790 1.610044 2.219888 1.825478 1.373858 1.333951 1.939206 1.695066 1.886316 2.287235 1.916493 2.232491 2.013051 2.115916 2.106653 2.367659 2.470834 2.459694 2.218460 2.036428 2.688019 2.192857 2.134115 2.440230 2.136942 2.249418 2.890147 2.431865 2.609162 2.806693 2.677850 3.074447 2.646273 3.003737 2.873788 2.934553 3.016981 2.775521 2.874681 2.808148 2.770952 2.850480 2.603954 2.685678 2.871426 2.801989 2.813258 3.057225 2.956827 3.400728 3.693392 4.804362 5.083175 57.407808 57.414515 57.410128 57.390399 57.388527 57.374334 80.072439 80.072782 105.853941 105.842443 4.928266014173D+02 PT854.900S 2018-04-14T22:20:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C H H H H H H H H H H H H -0.415716 -0.205892 -0.262020 -0.535526 -0.109378 -0.435145 -0.429360 -0.168829 -0.499452 0.142447 0.216588 0.243744 0.195802 0.217586 0.223982 0.253423 0.221240 0.201134 0.262604 0.258275 0.248892 0.375600 0.00000 -9.94738 -9.92626 -9.91740 -9.90431 -9.89635 -1.02249 -0.94262 -0.83811 -0.79980 -0.71128 -0.68371 -0.60846 -0.57328 -0.54315 -0.51898 -0.46958 -0.44622 -0.43174 -0.41380 -0.40793 -0.40267 -0.39585 -0.37081 -0.35698 -0.34301 -0.33837 -0.31439 -0.30960 -0.30088 -0.28568 -0.27862 -0.23948 -0.19485 -0.15763 -0.05526 0.03269 0.05759 0.07512 0.09848 0.10099 0.12010 0.12693 0.13397 0.13827 0.14987 0.15596 0.16543 0.17564 0.18146 0.18593 0.20403 0.20613 0.22283 0.22760 0.24475 0.25000 0.27771 0.29890 0.30734 0.31055 0.32180 0.34282 0.35650 0.36130 0.38677 0.40543 0.41892 0.42686 0.43571 0.46332 0.46666 0.48466 0.49876 0.50228 0.52541 0.56944 0.58986 0.60862 0.64303 0.66335 0.69390 0.70948 0.76328 0.77669 0.80339 0.80754 0.85029 0.86741 0.88632 0.94581 0.95845 0.96957 0.97968 0.99994 1.01726 1.03504 1.06032 1.08502 1.11614 1.13572 1.18455 1.20755 1.22758 1.30820 1.42655 1.47865 1.56909 1.60057 1.70565 22.39320 22.50335 22.59494 22.60818 22.66057 22.66562 31.48203 31.53456 41.45478 41.52280 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 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-0.04893 -0.01913 0.08804 0.39359 0.33672 0.18059 -0.27344 -0.59030 -0.17659 -0.37630 -0.14827 -0.19137 -0.01343 0.26102 0.25446 0.44403 0.00554 -0.03234 0.02526 -0.07324 -0.03189 -0.00133 -0.00864 0.00223 -0.00258 0.00004 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13238 0.85935 0.95552 0.88713 1.02167 1.24035 1.18139 0.23250 0.48937 0.41402 1.13254 0.85916 0.97759 0.85124 1.26613 1.04269 1.06569 0.41751 0.37511 0.24846 1.15929 0.83106 0.82908 0.74414 0.94030 1.14777 0.97556 0.13903 0.39190 0.13275 1.15932 0.83113 0.83317 0.77975 0.93747 1.19159 0.94438 0.22692 0.52412 0.13785 1.17440 0.81419 0.73164 0.53191 0.78184 0.88047 0.91085 0.00414 0.05109 0.20134 1.17430 0.81419 0.72423 0.62528 0.86076 0.90748 0.88904 0.08716 0.20911 0.13667 1.17432 0.81420 0.72444 0.63062 0.86871 0.85552 0.92624 0.09926 0.10935 0.20539 1.17432 0.81411 0.73312 0.57247 0.83865 0.85548 0.91709 0.01841 0.06999 0.16307 1.17437 0.81419 0.73273 0.63105 0.78655 0.89797 0.93623 0.11036 0.14247 0.25261 1.17469 0.81382 0.81191 0.24814 0.89445 0.71198 0.81025 0.13123 0.17050 0.08627 0.51735 0.27023 0.51236 0.24113 0.51178 0.30554 0.51229 0.26555 0.51185 0.27963 0.51141 0.23897 0.51568 0.26741 0.51294 0.29666 0.49716 0.21878 0.50276 0.23239 0.50209 0.24350 0.47274 0.14684 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 O O N N C C C C C C H H H H H H H H H H H H -0.413682 -0.236118 -0.290866 -0.565689 -0.081870 -0.428232 -0.408037 -0.156709 -0.478520 0.146750 0.212424 0.246510 0.182676 0.222163 0.208524 0.249618 0.216912 0.190393 0.284069 0.264854 0.254413 0.380416 0.00000 -3.15927402e-01 1.77000584e-01 -3.75364921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8030 0.4499 -0.9541 1.3257 -55.8416 -63.7727 -61.1292 9.7151 -3.5513 0.5556 4.4063 -3.5249 -0.8814 9.7151 -3.5513 0.5556 58.3810 18.3093 -0.6624 5.8241 -13.2793 -15.1252 -15.1872 0.1033 1.2717 5.0590 -1425.2135 -359.8688 -219.8981 153.2577 -58.2472 2.9268 46.3890 -7.0753 49.6819 -343.9557 -330.0954 -89.1692 19.2102 -5.5586 5.4711 0 -495.1622677 6.352E-9 2.979E-5 3.275942,-2.6206408,-0.6553012,7.2229287,-2.6403162,0.4130723 C01 [X(C6H12N2O2)] -0.3159274 0.1770006 -0.3753649 @ 0.000000490 -0.000024971 0.000028206 0.000049062 -0.000018550 0.000016287 -0.000064387 -0.000017320 0.000007383 -0.000046797 0.000077973 0.000008235 0.000078052 -0.000015865 0.000006049 -0.000025185 -0.000001176 -0.000001459 0.000030794 -0.000007834 0.000001039 0.000082405 0.000044564 0.000021221 -0.000003172 0.000003345 0.000003370 -0.000096300 0.000031624 -0.000090656 -0.000008404 0.000004044 0.000007639 0.000012107 0.000006958 0.000012344 0.000004708 0.000014272 0.000008376 0.000002849 -0.000001544 0.000015507 0.000014964 -0.000015188 0.000004259 -0.000019120 -0.000004560 -0.000027905 -0.000014374 -0.000007664 -0.000008703 -0.000010454 0.000006710 -0.000009652 0.000002329 -0.000021816 -0.000008535 -0.000006410 -0.000021881 0.000002949 -0.000002219 -0.000005676 -0.000005081 0.000019060 -0.000025446 0.000009129 132.07639999999998 AuxInfo=1/0/N:6,7,9,5,8,10,4,3,1,2/CRV:6.3,10.1/rA:22OO1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s3s5;s1s2s8;s5;s6;s6;s7;s7;s8;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000288068 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:6,7,9,5,8,10,4,3,1,2/CRV:6.3,10.1/rA:22OO1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s3s5;s1s2s8;s5;s6;s6;s7;s7;s8;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5545.inp" -scrdir="/scratch/" chk=000288068-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 000288068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000266 0.000063 0.019486 0.005748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.047808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.6961115205 124 288 124 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,9,5,8,10,4,3,1,2/CRV:6.3,10.1/rA:22OO1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s3s5;s1s2s8;s5;s6;s6;s7;s7;s8;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323405 0.000000 3.639292 2.811448 0.000000 6.663021 6.327119 3.867323 0.000000 5.308974 4.861269 2.559761 1.477470 0.000000 4.514019 4.683639 2.957113 2.473137 1.545721 0.000000 3.112611 3.357239 2.546978 3.852843 2.559607 1.546044 0.000000 2.414646 2.469773 1.471667 4.339496 2.976852 2.551843 1.571065 0.000000 4.861576 4.243631 1.476268 2.549749 1.564548 2.531300 2.950830 2.471683 0.000000 1.399142 1.251321 2.433774 5.764850 4.335080 3.878184 2.515289 1.518264 3.780962 0.000000 5.560164 4.741332 2.847963 2.098182 1.109703 2.166452 2.804827 3.355561 2.184624 4.462447 0.000000 5.237176 5.446242 3.975158 2.690990 2.175090 1.104998 2.195056 3.522434 3.493460 4.696308 2.487549 0.000000 4.658763 5.217008 3.332092 2.705520 2.175434 1.112432 2.184446 2.828119 2.801422 4.237473 3.082386 1.781557 0.000000 2.864732 3.782234 3.481165 4.662431 3.520984 2.195995 1.106170 2.205964 3.944255 2.791683 3.823093 2.556821 2.505797 0.000000 3.469973 3.155464 2.865475 4.184466 2.841832 2.184927 1.108585 2.196745 3.370109 2.693576 2.633779 2.515679 3.100526 1.790293 0.000000 2.509290 3.265807 2.114714 4.570283 3.419256 2.832460 2.176494 1.107998 2.805442 2.143676 4.066908 3.839738 2.657196 2.461622 3.085871 0.000000 5.723405 4.752164 2.105937 2.839493 2.207217 3.498640 3.944285 3.405084 1.106426 4.530699 2.509211 4.345738 3.822708 4.984910 4.177804 3.797733 0.000000 5.052805 4.851821 2.113185 2.743566 2.176102 2.808541 3.386594 2.795007 1.112290 4.189027 3.084938 3.808807 2.619891 4.195638 4.072295 2.673836 1.784259 0.000000 3.896332 2.423090 1.028028 4.346974 3.001158 3.541772 2.966007 2.086866 2.126288 2.524923 2.902998 4.427848 4.133904 3.936408 2.897281 2.964341 2.379785 2.992697 0.000000 7.377115 6.777305 4.251844 1.025901 2.116143 3.398138 4.655519 4.991929 2.867000 6.360194 2.414444 3.617635 3.690821 5.551650 4.859515 5.292453 2.747915 3.150645 4.592105 0.000000 6.801752 6.748375 4.187338 1.027036 2.107622 2.716927 4.162167 4.541866 2.842007 6.041603 2.987475 3.010589 2.510777 4.835753 4.717037 4.521247 3.238370 2.613508 4.849692 1.696452 0.000000 0.995883 2.401222 4.368551 7.551109 6.156178 5.406036 3.936857 3.280342 5.687263 1.967389 6.297462 6.075248 5.623093 3.668005 4.096730 3.472446 6.474084 5.948595 4.448278 8.230011 7.743769 0.000000 C6H12N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,9,5,8,10,4,3,1,2/CRV:6.3,10.1/rA:22OO1NNCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s3s5;s1s2s8;s5;s6;s6;s7;s7;s8;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1060960 0.7187164 0.6397508 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= 3570 NPrTT= 18012 LenC2= 3417 LenP2D= 12272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.908361104871 -494.991348608711 -0.082987503841 -495.056891729202 -0.065543120490 -494.441812406008 0.615079323194 -495.099368546670 -0.657556140662 -495.158775583985 -0.059407037315 -495.161983741430 -0.003208157444 -495.162266997729 -0.000283256300 -495.162286767618 -0.000019769889 -495.162258867871 0.000027899747 -495.162258674956 0.000000192915 -495.162258958907 -0.000000283951 -495.162258990705 -0.000000031797 -495.162259000481 -0.000000009776 -495.162259001059 -0.000000000578 -495.162259001078 -0.000000000020 -495.162259001088 -0.000000000010 -495.162259001 17 4.928266670127e+02 -2.276654431311e+03 7.289693937767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31101352. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31099835. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 8.74D+01 3.40D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 2.96D+01 1.84D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 2.58D-02 4.33D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 1.55D-05 4.29D-04. 34 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 9.73D-10 2.97D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 4.67D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.056 2.578 77.786 2.131 -5.807 67.203 141.270 0.879 135.394 5.242 -25.606 123.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.900S 2018-04-14T22:23:11.000+02:00 -18.81681 -18.77279 -13.98116 -13.97424 -10.04074 -9.94738 -9.92626 -9.91740 -9.90431 -9.89635 -1.02249 -0.94262 -0.83811 -0.79980 -0.71128 -0.68370 -0.60846 -0.57328 -0.54315 -0.51898 -0.46957 -0.44622 -0.43174 -0.41380 -0.40793 -0.40267 -0.39585 -0.37081 -0.35698 -0.34302 -0.33838 -0.31439 -0.30960 -0.30089 -0.28568 -0.27862 -0.23947 -0.19484 -0.15763 -0.05526 0.03269 0.05759 0.07512 0.09848 0.10099 0.12010 0.12693 0.13397 0.13827 0.14987 0.15596 0.16543 0.17564 0.18146 0.18592 0.20403 0.20613 0.22284 0.22761 0.24476 0.25000 0.27770 0.29890 0.30734 0.31054 0.32178 0.34284 0.35651 0.36131 0.38677 0.40543 0.41894 0.42687 0.43572 0.46333 0.46667 0.48466 0.49876 0.50228 0.52542 0.56944 0.58986 0.60862 0.64303 0.66336 0.69390 0.70949 0.76327 0.77670 0.80337 0.80755 0.85028 0.86742 0.88631 0.94581 0.95844 0.96957 0.97969 0.99994 1.01724 1.03504 1.06032 1.08502 1.11614 1.13572 1.18455 1.20754 1.22758 1.30820 1.42655 1.47865 1.56909 1.60056 1.70565 22.39320 22.50335 22.59494 22.60818 22.66057 22.66563 31.48203 31.53456 41.45479 41.52280 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 O O N N C C C C C C H H H H H H H H H H H H -0.413664 -0.236118 -0.290870 -0.565686 -0.081905 -0.428077 -0.408100 -0.156813 -0.478454 0.146762 0.212404 0.246486 0.182630 0.222183 0.208553 0.249648 0.216909 0.190366 0.284061 0.264858 0.254416 0.380411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.033253 -0.236118 -0.006809 -0.046412 0.130499 0.001039 0.022636 0.092835 -0.071179 0.146762 0.00000 -3.16315548e-01 3.50245375e-01 -2.22030517e-01 1.03056099e+02 2.57794452e+00 7.77856712e+01 2.13065510e+00 -5.80700417e+00 6.72031691e+01 -23.7626 -8.6677 -3.3577 -0.0011 -0.0007 -0.0006 54.2129 77.0243 157.2289 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 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