Gaussian 09 GINC-KIMIK2028 CBGUSER 000231974 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.0624 0 1 AuxInfo=1/0/N:5,6,9,7,8,4,3,1,2/E:(4,5)(8,9)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1s2;;s4;s1s5;s2s5;s3s6;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20102.inp" -scrdir="/scratch/" chk=000231974.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 000231974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 4 7 4 8 9 21 6 10 7 8 11 12 9 13 14 15 16 17 18 19 20 1.4374 1.4434 1.4394 1.4433 1.4348 0.9783 1.5249 1.1071 1.5301 1.5301 1.1102 1.1037 1.5261 1.1118 1.1135 1.1036 1.1048 1.1048 1.1037 1.108 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 1 1 1 2 2 6 7 7 7 8 8 11 4 4 4 9 9 13 1 1 1 5 5 15 2 2 2 5 5 17 3 3 3 6 6 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 21 2 6 10 6 10 10 8 11 12 11 12 12 9 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 114.0354 114.0014 110.684 109.3083 105.5459 110.2734 105.2572 109.8475 116.3062 109.5233 109.1756 111.1833 109.1854 111.1706 106.5266 111.8998 108.7938 109.0113 111.5079 110.484 104.8776 110.0072 108.8227 102.2114 112.5186 112.6947 110.0482 110.0916 102.2195 108.7689 112.6721 112.4954 110.0578 111.7721 102.4813 108.7285 112.4448 111.4597 109.5498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 21 21 21 1 1 1 2 2 2 10 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 4 4 4 7 7 7 4 4 4 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 6 10 5 15 16 1 6 10 5 17 18 6 19 20 9 13 14 9 13 14 9 13 14 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 -58.1907 -170.9518 62.6685 56.6996 -66.9921 176.6272 58.0594 171.0092 -63.0587 -56.4863 -176.4309 67.1957 -52.1838 -172.8131 71.2785 -114.4864 121.858 8.0223 129.9428 6.2872 -107.5485 8.1111 -115.5445 130.6198 -52.1218 69.3892 -165.4669 67.3808 -171.1083 -45.9643 -175.3761 -53.8652 71.2788 52.0721 165.4658 -69.414 -67.4245 45.9692 171.0894 175.334 -71.2724 53.8478 -52.7318 61.9 -174.6366 69.3832 -175.985 -52.5216 -174.3973 -59.7655 63.6979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2981 LenP2D= 10729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.33D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00415 0.00515 0.00598 0.01198 0.01891 0.03526 0.03758 0.03834 0.04861 0.04911 0.05025 0.05249 0.05678 0.05741 0.05909 0.06443 0.06663 0.07692 0.08114 0.08421 0.10275 0.11317 0.11541 0.11802 0.12032 0.12245 0.12577 0.13804 0.14151 0.16792 0.18544 0.20360 0.21796 0.21971 0.23706 0.26375 0.28797 0.29184 0.31166 0.32353 0.32399 0.32590 0.32670 0.33038 0.33069 0.33153 0.33186 0.33252 0.33309 0.33420 0.35673 0.36944 0.38329 0.40410 0.45703 0.51799 RFO step: Lambda=-6.11850110D-08. 1 2 0.00038995 0.00000052 0.00000052 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.77144 2.79387 2.76781 2.79701 2.79011 1.87263 2.87708 2.11091 2.91348 2.91374 2.08752 2.09326 2.90687 2.09160 2.08998 2.10389 2.08123 2.08119 2.10443 2.08097 2.09721 1.92355 1.92196 1.89412 1.94668 1.87742 1.89108 1.88860 1.89934 1.96150 1.90233 1.90896 1.92658 1.90957 1.92409 1.89220 1.95553 1.89305 1.88268 1.93226 1.91881 1.87920 1.91937 1.90741 1.84229 1.92709 1.96141 1.90396 1.92733 1.84110 1.90511 1.96070 1.92315 1.90421 1.95999 1.82441 1.93093 1.92412 1.92103 1.90059 -1.07055 -3.13895 1.01967 1.01935 -1.09872 3.13897 1.06027 3.12197 -1.02506 -1.00601 -3.12845 1.11072 -1.10138 3.09588 1.05262 -1.23980 2.90520 0.87448 2.93798 0.79980 -1.23092 0.84029 -1.29790 2.95457 -0.96684 1.13941 -3.01363 1.12021 -3.05673 -0.92658 -3.08247 -0.97622 1.15392 0.96252 3.01257 -1.14348 -1.12416 0.92590 3.05304 3.07967 -1.15346 0.97368 -1.12454 0.90218 2.99911 0.99119 3.01791 -1.16834 3.06533 -1.19113 0.90580 0.00010 0.00004 0.00002 0.00003 0.00007 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00002 0.00002 0.00001 -0.00007 0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00002 0.00001 -0.00005 -0.00004 0.00007 -0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00005 0.00002 -0.00016 0.00006 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00005 -0.00005 -0.00005 -0.00005 -0.00011 -0.00011 0.00007 0.00007 0.00008 0.00001 0.00000 0.00008 0.00000 -0.00002 -0.00003 -0.00084 -0.00090 -0.00085 -0.00015 -0.00020 -0.00030 -0.00018 -0.00022 -0.00033 -0.00021 -0.00025 -0.00036 -0.00006 -0.00004 -0.00010 -0.00007 -0.00005 -0.00011 -0.00001 0.00002 -0.00004 0.00002 0.00009 0.00004 0.00003 0.00010 0.00005 -0.00002 0.00004 -0.00001 0.00013 0.00014 0.00008 0.00017 0.00018 0.00012 0.00016 0.00018 0.00011 0.00024 0.00002 0.00001 0.00000 0.00006 -0.00003 0.00012 -0.00006 0.00001 0.00005 0.00002 -0.00002 0.00008 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00005 0.00014 0.00006 0.00024 -0.00005 0.00014 0.00000 -0.00005 0.00001 -0.00005 0.00010 -0.00006 -0.00004 0.00005 -0.00013 0.00008 -0.00016 0.00003 0.00006 -0.00009 0.00010 0.00007 -0.00002 -0.00006 -0.00003 0.00001 0.00008 0.00001 0.00003 -0.00020 -0.00002 0.00006 0.00011 0.00001 -0.00001 0.00012 0.00008 -0.00009 -0.00009 0.00000 0.00014 0.00014 0.00012 -0.00018 -0.00015 -0.00011 -0.00011 0.00000 -0.00008 0.00002 0.00006 0.00016 -0.00179 -0.00175 -0.00186 0.00002 0.00022 0.00009 0.00003 0.00023 0.00010 0.00008 0.00028 0.00015 0.00017 0.00009 0.00017 0.00026 0.00018 0.00025 0.00029 0.00021 0.00029 -0.00007 -0.00026 -0.00013 -0.00008 -0.00028 -0.00014 -0.00013 -0.00033 -0.00019 0.00028 0.00037 0.00025 0.00014 0.00023 0.00012 0.00024 0.00033 0.00021 0.00030 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00007 -0.00004 0.00002 0.00004 0.00001 -0.00002 0.00008 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00007 0.00008 0.00002 0.00023 -0.00004 0.00009 -0.00004 0.00002 -0.00002 -0.00001 0.00006 -0.00006 -0.00005 0.00006 -0.00015 0.00013 -0.00014 0.00004 0.00010 -0.00007 -0.00005 0.00013 -0.00001 -0.00003 0.00000 -0.00001 0.00007 -0.00002 0.00006 -0.00015 -0.00003 0.00003 0.00008 0.00000 0.00001 0.00010 0.00013 -0.00004 -0.00013 -0.00005 0.00009 0.00003 0.00001 -0.00012 -0.00008 -0.00004 -0.00009 0.00001 0.00000 0.00001 0.00004 0.00013 -0.00264 -0.00265 -0.00271 -0.00013 0.00003 -0.00021 -0.00014 0.00001 -0.00022 -0.00012 0.00003 -0.00020 0.00011 0.00006 0.00007 0.00018 0.00013 0.00014 0.00028 0.00023 0.00024 -0.00004 -0.00018 -0.00009 -0.00004 -0.00018 -0.00009 -0.00016 -0.00029 -0.00020 0.00041 0.00051 0.00033 0.00031 0.00041 0.00024 0.00040 0.00050 0.00033 2.77174 2.79388 2.76783 2.79702 2.79010 1.87261 2.87715 2.11086 2.91350 2.91378 2.08753 2.09324 2.90695 2.09158 2.08997 2.10389 2.08125 2.08120 2.10445 2.08096 2.09728 1.92364 1.92198 1.89435 1.94664 1.87751 1.89104 1.88862 1.89932 1.96150 1.90239 1.90890 1.92654 1.90963 1.92394 1.89234 1.95539 1.89309 1.88279 1.93218 1.91876 1.87933 1.91937 1.90738 1.84230 1.92708 1.96148 1.90394 1.92739 1.84095 1.90508 1.96073 1.92322 1.90421 1.95999 1.82451 1.93106 1.92408 1.92090 1.90054 -1.07046 -3.13891 1.01968 1.01923 -1.09880 3.13894 1.06018 3.12198 -1.02506 -1.00600 -3.12842 1.11085 -1.10402 3.09323 1.04991 -1.23993 2.90522 0.87427 2.93784 0.79981 -1.23115 0.84016 -1.29787 2.95437 -0.96673 1.13947 -3.01356 1.12039 -3.05659 -0.92644 -3.08219 -0.97599 1.15416 0.96247 3.01239 -1.14357 -1.12420 0.92572 3.05294 3.07952 -1.15375 0.97347 -1.12414 0.90268 2.99944 0.99151 3.01833 -1.16810 3.06573 -1.19063 0.90612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.002954 0.000390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076398e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 4 7 4 8 9 21 6 10 7 8 11 12 9 13 14 15 16 17 18 19 20 1.4666 1.4785 1.4647 1.4801 1.4765 0.991 1.5225 1.117 1.5417 1.5419 1.1047 1.1077 1.5382 1.1068 1.106 1.1133 1.1013 1.1013 1.1136 1.1012 1.1098 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 9 1 1 1 2 2 6 7 7 7 8 8 11 4 4 4 9 9 13 1 1 1 5 5 15 2 2 2 5 5 17 3 3 3 6 6 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 21 2 6 10 6 10 10 8 11 12 11 12 12 9 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 110.2115 110.1202 108.5252 111.5364 107.5683 108.351 108.2089 108.8244 112.3858 108.9952 109.3754 110.3851 109.41 110.2422 108.4153 112.0434 108.4636 107.8697 110.7102 109.9398 107.6701 109.9719 109.2864 105.5556 110.4142 112.3806 109.0891 110.4279 105.4872 109.1549 112.3399 110.1881 109.103 112.299 104.5313 110.6344 110.2439 110.0668 108.8956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 7 7 7 4 4 4 8 8 8 4 4 4 21 21 21 1 1 1 2 2 2 10 10 10 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 4 4 4 7 7 7 4 4 4 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 6 10 5 15 16 1 6 10 5 17 18 6 19 20 9 13 14 9 13 14 9 13 14 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 -61.3378 -179.8484 58.4229 58.4044 -62.952 179.85 60.7492 178.876 -58.7315 -57.6401 -179.2471 63.6398 -63.1046 177.3809 60.3105 -71.0355 166.4556 50.104 168.3339 45.8249 -70.5266 48.1449 -74.3641 169.2844 -55.3959 65.2834 -172.6683 64.1832 -175.1376 -53.0893 -176.6128 -55.9335 66.1148 55.1482 172.6076 -65.5163 -64.4094 53.05 174.9261 176.4522 -66.0884 55.7877 -64.4316 51.6909 171.8361 56.7913 172.9137 -66.941 175.6307 -68.2469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:5,6,9,7,8,4,3,1,2/E:(4,5)(8,9)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1s2;;s4;s1s5;s2s5;s3s6;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346529 0.000000 4.106253 3.649782 0.000000 1.437389 1.439404 2.897465 0.000000 2.436372 2.437561 5.648528 2.869252 0.000000 2.359287 2.356345 2.451898 1.524885 4.169943 0.000000 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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 H 1S|2S|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 1.13235 0.85936 0.94543 0.88935 1.01565 1.16756 1.25452 0.21772 0.34205 0.42057 1.13235 0.85936 0.94520 0.89126 1.03320 1.12536 1.27797 0.24296 0.31176 0.43268 1.13229 0.85956 0.94410 0.88797 1.35234 0.99166 1.11838 0.54479 0.20298 0.39894 1.17455 0.81406 0.76983 0.49581 0.84427 0.69228 0.95714 -0.01038 0.01690 0.18451 1.17424 0.81430 0.72790 0.59065 0.89644 0.86304 0.92559 0.15968 0.04006 0.19078 1.17425 0.81416 0.72846 0.64232 0.85910 0.94032 0.88873 0.04753 0.24968 0.15179 1.17438 0.81417 0.74745 0.58968 0.73995 0.92959 0.93091 0.06647 0.14793 0.18338 1.17438 0.81417 0.74745 0.59006 0.73952 0.93775 0.92267 0.06253 0.16854 0.16673 1.17439 0.81428 0.74632 0.59111 0.92582 0.86508 0.80439 0.15482 0.15810 0.10943 0.51594 0.24954 0.50878 0.26426 0.51056 0.28557 0.50577 0.26292 0.50306 0.25392 0.51717 0.29204 0.51609 0.25330 0.51617 0.25412 0.51709 0.29167 0.51475 0.26801 0.51932 0.27968 0.49396 0.16720 1.9930 -0.5625 -0.2014 2.0806 -49.6757 -54.1839 -57.7576 1.7942 7.1069 -0.0409 4.1967 -0.3115 -3.8852 1.7942 7.1069 -0.0409 16.7103 -20.0994 -25.5678 -6.0988 -8.7211 -25.1842 8.9138 -4.7729 -1.9282 0.9457 -1342.8871 -318.0478 -194.1109 6.2856 90.3256 2.8720 14.3659 52.5078 17.1110 -237.0162 -283.5597 -80.8597 2.3052 -0.4793 -2.4776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:5,6,9,7,8,4,3,1,2/E:(4,5)(8,9)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1s2;;s4;s1s5;s2s5;s3s6;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423459 0.000000 3.784731 4.276871 0.000000 1.466581 1.464661 3.053164 0.000000 2.473846 2.482178 5.746609 2.865828 0.000000 2.411796 2.420088 2.503934 1.522486 4.251448 0.000000 1.478455 2.879792 4.826837 2.415556 1.541746 3.741372 0.000000 2.872407 1.480113 5.240753 2.414004 1.541882 3.747350 2.510355 0.000000 3.025937 3.794065 1.476463 2.538127 5.265338 1.538247 4.357679 4.943914 0.000000 2.104805 2.109230 2.681066 1.117044 3.213657 2.204798 2.633054 2.640580 2.740657 0.000000 2.753023 2.764863 6.282319 3.293314 1.104667 4.439436 2.174237 2.174804 5.564422 3.926647 0.000000 3.436122 3.441453 6.593042 3.855451 1.107705 5.300808 2.189462 2.187756 6.242772 3.998924 1.794548 0.000000 3.357627 2.536607 2.754696 2.147185 4.794919 1.106827 4.541755 3.952948 2.189856 2.620554 5.001358 5.812965 0.000000 2.546729 2.729023 3.450804 2.138810 4.361212 1.105969 3.946055 4.067977 2.179390 3.089162 4.271447 5.462498 1.786438 0.000000 2.124301 3.301918 4.589204 2.686828 2.194063 4.071216 1.113330 2.802941 4.463812 2.415331 3.100923 2.513285 4.795555 4.532802 0.000000 2.066905 3.858730 5.520450 3.337801 2.209745 4.478083 1.101339 3.489117 4.933651 3.621512 2.503186 2.601351 5.389388 4.510004 1.804008 0.000000 3.849246 2.067406 6.142015 3.335591 2.209343 4.486405 3.488712 1.101317 5.815704 3.631182 2.502990 2.598599 4.510437 4.693975 3.842314 4.365757 0.000000 3.300194 2.124278 5.048137 2.689368 2.191501 4.081738 2.801774 1.113618 5.069187 2.428130 3.099458 2.506910 4.218089 4.648727 2.634448 3.840512 1.804383 0.000000 2.662070 4.131440 2.051458 2.730343 5.082805 2.179701 3.931910 5.081345 1.101201 2.927407 5.376822 6.006915 3.098648 2.574078 4.046155 4.304757 6.045374 5.223623 0.000000 3.939532 4.598001 2.136929 3.491804 6.207486 2.183882 5.346215 5.867901 1.109795 3.804237 6.384980 7.226431 2.579008 2.470349 5.536150 5.847873 6.660982 6.070334 1.798843 0.000000 4.414731 4.394739 0.990954 3.414746 6.184546 2.709074 5.460197 5.449432 2.022784 3.055591 6.707748 7.043780 2.545274 3.684630 5.238791 6.251569 6.235381 5.232324 2.880152 2.399531 0.000000 3.2426004 0.9241180 0.8314379 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2985 LenP2D= 10713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.29D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.721846517276 -460.762241101202 -0.040394583925 -460.886952998774 -0.124711897572 -460.892560295738 -0.005607296964 -460.894807972517 -0.002247676778 -460.894817487756 -0.000009515239 -460.894822134268 -0.000004646512 -460.894758123155 0.000064011113 -460.894758236482 -0.000000113326 -460.894758298506 -0.000000062024 -460.894758335439 -0.000000036933 -460.894758339789 -0.000000004350 -460.894758339821 -0.000000000032 -460.894758339821 -0.000000000001 -460.894758340 14 4.591697633792e+02 -2.074907952046e+03 6.571396216736e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22521859. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.84093638e-01 -2.21292947e-01 -7.92294376e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011747295 0.017621533 -0.010770320 -0.013554573 -0.017986965 -0.007590223 -0.002208429 -0.007632449 0.025274366 -0.000454497 -0.000540116 -0.015114769 0.011299457 -0.000835632 -0.005420163 -0.007827296 0.003880723 -0.006763374 0.006780309 0.008725548 -0.002513616 0.006410274 -0.009447613 -0.001294811 -0.004924582 0.009966611 -0.004904127 -0.002936996 0.000246905 0.004398667 -0.002485334 0.000308059 0.002461083 0.001299617 0.000172502 0.002915088 -0.000329765 0.000814327 0.005914108 0.001247012 -0.001293457 0.006074295 0.003919585 0.000002145 0.006540872 0.005761723 -0.001438232 0.005531743 0.005980309 0.001809098 0.005262889 0.003885104 0.000740361 0.006411900 0.000453871 0.000052552 -0.006958285 -0.001224616 0.004740400 -0.005907330 0.000656122 -0.009906299 -0.003547994 0.025274366 0.007282050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.906197952949 -460.906206079668 -0.000008126718 -460.906206143986 -0.000000064318 -460.906206155366 -0.000000011381 -460.906206167678 -0.000000012312 -460.906206168151 -0.000000000472 -460.906206168170 -0.000000000019 -460.906206168174 -0.000000000004 -460.906206168 8 4.587462157668e+02 -2.062915390205e+03 6.514432434145e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22521082. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.763749 -18.763246 -18.755229 -9.986818 -9.947143 -9.946585 -9.939197 -9.903938 -9.896358 -0.965901 -0.919908 -0.903066 -0.731027 -0.684836 -0.612167 -0.601138 -0.544043 -0.518264 -0.452633 -0.444387 -0.435475 -0.422821 -0.398378 -0.390651 -0.381935 -0.362551 -0.344714 -0.337043 -0.315546 -0.313224 -0.280862 -0.269230 -0.266378 -0.222310 -0.211060 -0.209170 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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 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 H 1S|2S|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 1.13242 0.85932 0.94820 0.91120 1.05349 1.08348 1.26694 0.28173 0.28777 0.42618 1.13243 0.85930 0.94856 0.91358 0.99360 1.17413 1.23484 0.21690 0.36992 0.40589 1.13238 0.85949 0.94824 0.90713 1.29626 1.07239 1.06134 0.49797 0.29546 0.36845 1.17458 0.81403 0.76350 0.50387 0.84212 0.68933 0.94232 -0.01232 0.02397 0.18126 1.17427 0.81429 0.72791 0.59342 0.88821 0.85756 0.92801 0.14690 0.04656 0.20224 1.17425 0.81415 0.72851 0.62948 0.86125 0.91360 0.91024 0.06751 0.18509 0.19590 1.17443 0.81416 0.74602 0.60326 0.74128 0.94044 0.89688 0.06144 0.18525 0.14682 1.17443 0.81415 0.74546 0.60357 0.74658 0.92309 0.90802 0.08481 0.14806 0.16836 1.17443 0.81427 0.74323 0.61677 0.91856 0.92417 0.73443 0.18247 0.17134 0.06342 0.51219 0.28577 0.51019 0.25723 0.50909 0.29084 0.50896 0.27298 0.50644 0.26322 0.51272 0.30005 0.51711 0.25118 0.51706 0.25095 0.51296 0.30328 0.51353 0.24419 0.51622 0.28447 0.49130 0.17749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C H H H H H H H H H H H H -0.250738 -0.249146 -0.439106 0.077343 -0.379377 -0.479984 -0.309979 -0.316529 -0.343084 0.202032 0.232579 0.200070 0.218069 0.230338 0.187237 0.231711 0.231995 0.183766 0.242280 0.199312 0.331211 0.00000 5.74133294e-01 -3.79346093e-01 9.27587354e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4593 -0.9642 0.2358 1.7649 -45.3657 -55.9622 -58.0777 5.2068 6.2718 -2.9969 7.7695 -2.8270 -4.9425 5.2068 6.2718 -2.9969 -0.5829 -12.4709 -20.7372 -1.7337 -21.1916 -16.0837 5.6041 -8.6521 -0.9878 9.0291 -1266.4962 -326.7099 -203.9006 78.7571 64.9296 33.8076 -19.4367 53.3685 -29.3559 -249.1626 -273.9734 -90.2363 -33.9846 8.6182 23.4953 0 -460.9062062 6.242E-9 2.644E-5 5.7764379,-2.1017952,-3.6746427,3.8711478,4.6629155,-2.2281199 C01 [X(C6H12O3)] 0.5741333 -0.3793461 0.0927587 @ 0.000019852 0.000080024 0.000000816 -0.000016451 -0.000031268 -0.000009411 0.000016750 -0.000043414 0.000033581 -0.000044597 -0.000045907 0.000058080 0.000008334 0.000002004 -0.000012331 -0.000002402 -0.000032937 -0.000095349 0.000059570 0.000001440 0.000007024 0.000048688 0.000017591 0.000024838 0.000005245 0.000058541 0.000009045 0.000004029 -0.000001918 -0.000019847 -0.000007635 0.000005823 0.000002796 -0.000013944 -0.000015866 0.000021141 -0.000008457 0.000004603 0.000006905 -0.000003213 0.000005492 0.000005195 -0.000003446 -0.000000275 -0.000002688 -0.000002690 0.000007274 0.000004723 -0.000012688 -0.000008997 -0.000012093 -0.000006597 -0.000013708 -0.000002452 -0.000001758 0.000008656 -0.000012292 -0.000009537 -0.000001954 -0.000023259 -0.000029054 0.000004794 0.000015577 120.0624 AuxInfo=1/0/N:5,6,9,7,8,4,3,1,2/E:(4,5)(8,9)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1s2;;s4;s1s5;s2s5;s3s6;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000231974 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:5,6,9,7,8,4,3,1,2/E:(4,5)(8,9)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1s2;;s4;s1s5;s2s5;s3s6;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3847.inp" -scrdir="/scratch/" chk=000231974-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 000231974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000393 0.000095 0.029243 0.009418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.947561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 491.8197115236 114 264 114 36 36 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 21 21 21 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 0 120.0624 AuxInfo=1/0/N:5,6,9,7,8,4,3,1,2/E:(4,5)(8,9)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1s2;;s4;s1s5;s2s5;s3s6;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423459 0.000000 3.784732 4.276872 0.000000 1.466581 1.464662 3.053164 0.000000 2.473845 2.482178 5.746609 2.865828 0.000000 2.411796 2.420088 2.503935 1.522486 4.251447 0.000000 1.478454 2.879792 4.826837 2.415556 1.541746 3.741371 0.000000 2.872407 1.480113 5.240753 2.414004 1.541883 3.747350 2.510356 0.000000 3.025938 3.794065 1.476463 2.538127 5.265338 1.538247 4.357679 4.943915 0.000000 2.104805 2.109231 2.681066 1.117044 3.213658 2.204798 2.633054 2.640581 2.740657 0.000000 2.753022 2.764863 6.282319 3.293314 1.104667 4.439435 2.174237 2.174804 5.564422 3.926648 0.000000 3.436121 3.441453 6.593042 3.855451 1.107706 5.300808 2.189462 2.187756 6.242772 3.998924 1.794549 0.000000 3.357626 2.536608 2.754696 2.147185 4.794918 1.106827 4.541754 3.952948 2.189856 2.620553 5.001358 5.812965 0.000000 2.546729 2.729023 3.450805 2.138810 4.361212 1.105970 3.946054 4.067977 2.179391 3.089163 4.271447 5.462498 1.786438 0.000000 2.124301 3.301919 4.589204 2.686828 2.194063 4.071216 1.113330 2.802941 4.463812 2.415332 3.100924 2.513285 4.795554 4.532802 0.000000 2.066905 3.858730 5.520450 3.337801 2.209745 4.478083 1.101339 3.489118 4.933652 3.621513 2.503186 2.601351 5.389388 4.510004 1.804009 0.000000 3.849246 2.067405 6.142015 3.335591 2.209343 4.486404 3.488712 1.101317 5.815704 3.631182 2.502991 2.598599 4.510437 4.693975 3.842313 4.365758 0.000000 3.300193 2.124279 5.048136 2.689368 2.191502 4.081737 2.801774 1.113618 5.069187 2.428130 3.099458 2.506910 4.218088 4.648727 2.634447 3.840512 1.804383 0.000000 2.662070 4.131441 2.051459 2.730343 5.082804 2.179701 3.931910 5.081345 1.101201 2.927407 5.376822 6.006915 3.098648 2.574078 4.046155 4.304757 6.045374 5.223622 0.000000 3.939533 4.598002 2.136929 3.491804 6.207486 2.183883 5.346215 5.867901 1.109795 3.804237 6.384979 7.226431 2.579008 2.470349 5.536150 5.847874 6.660982 6.070334 1.798842 0.000000 4.414731 4.394739 0.990953 3.414745 6.184545 2.709074 5.460197 5.449431 2.022783 3.055590 6.707747 7.043780 2.545274 3.684629 5.238791 6.251569 6.235380 5.232324 2.880152 2.399530 0.000000 C6H12O3 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 0 120.0624 AuxInfo=1/0/N:5,6,9,7,8,4,3,1,2/E:(4,5)(8,9)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1s2;;s4;s1s5;s2s5;s3s6;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2425999 0.9241180 0.8314378 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= 3081 NPrTT= 15450 LenC2= 2985 LenP2D= 10713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.29D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.740657269646 -460.777563887705 -0.036906618058 -460.896445152276 -0.118881264571 -460.903640404732 -0.007195252456 -460.906096520403 -0.002456115671 -460.906108854592 -0.000012334189 -460.906118845513 -0.000009990922 -460.906130946480 -0.000012100966 -460.906130943349 0.000000003130 -460.906131051448 -0.000000108099 -460.906131063165 -0.000000011717 -460.906131066902 -0.000000003737 -460.906131066976 -0.000000000073 -460.906131066985 -0.000000000009 -460.906131067 14 4.587465719980e+02 -2.062915909698e+03 6.514434951092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22521274. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22519520. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 6.25D+01 1.73D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 1.25D+01 4.86D-01. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 2.27D-02 2.18D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 4.95D-06 2.17D-04. 30 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.79D-10 1.32D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 8.78D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.373 2.164 69.633 2.483 -0.688 63.641 114.481 3.345 112.424 3.240 -0.356 107.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.299S 2017-12-20T19:50:50.000+01:00 -18.76373 -18.76323 -18.75522 -9.98680 -9.94715 -9.94659 -9.93919 -9.90394 -9.89634 -0.96588 -0.91990 -0.90306 -0.73103 -0.68483 -0.61217 -0.60114 -0.54404 -0.51826 -0.45262 -0.44438 -0.43547 -0.42282 -0.39838 -0.39065 -0.38194 -0.36254 -0.34472 -0.33704 -0.31554 -0.31323 -0.28086 -0.26923 -0.26637 -0.22231 -0.21106 -0.20917 0.04113 0.06036 0.06315 0.09117 0.09822 0.10753 0.11749 0.12915 0.13666 0.13978 0.14830 0.15683 0.16957 0.18222 0.18580 0.19570 0.20734 0.20917 0.21782 0.23691 0.24099 0.26135 0.28045 0.28779 0.31103 0.32346 0.33322 0.34032 0.34656 0.35262 0.36815 0.38947 0.39583 0.41371 0.42542 0.45229 0.48199 0.52300 0.53285 0.66126 0.68192 0.76190 0.79068 0.81593 0.83320 0.85434 0.87397 0.89323 0.91717 0.92183 0.95015 0.96140 0.98482 1.03045 1.04160 1.06568 1.08390 1.09558 1.12046 1.13609 1.16372 1.17336 1.20498 1.25598 1.32196 1.43850 1.61808 1.73515 1.76581 22.42640 22.50695 22.55386 22.56111 22.64399 22.65316 41.47318 41.53774 41.55099 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 O O O C C C C C C H H H H H H H H H H H H -0.250820 -0.249175 -0.439132 0.077630 -0.379523 -0.479730 -0.310023 -0.316602 -0.343094 0.201956 0.232620 0.200108 0.217992 0.230277 0.187242 0.231745 0.232002 0.183775 0.242260 0.199289 0.331205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.250820 -0.249175 -0.107928 0.279586 0.053205 -0.031461 0.108964 0.099174 0.098455 0.00000 5.85175744e-01 -3.09484323e-01 2.10200563e-01 8.53725367e+01 2.16350496e+00 6.96327150e+01 2.48300602e+00 -6.87681257e-01 6.36405797e+01 -28.1880 -14.4408 0.0006 0.0012 0.0013 11.3525 55.9894 83.4193 161.9969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.6046 83.3866 161.9939 188.0574 247.3984 318.4837 325.8048 341.7307 429.0342 447.1654 503.7628 518.2678 598.9627 760.8295 836.3305 854.4222 872.2064 885.1182 904.9546 922.9420 976.4365 1006.9445 1045.2833 1055.7044 1061.7027 1113.7622 1130.6679 1161.0879 1196.2968 1215.0409 1238.9675 1266.4865 1319.2401 1323.1706 1327.6917 1342.9289 1362.4913 1363.3995 1374.8315 1396.1506 1438.0101 1441.4267 1457.6703 1471.6741 1476.0491 2911.8914 2935.9242 2942.4694 2972.6234 2998.9458 3005.9697 3066.8904 3069.3587 3086.3044 3091.6402 3101.4368 3556.2861 4.0802 4.3270 2.5295 3.2021 2.8509 2.5597 1.4244 1.4024 3.0016 4.8035 3.1879 2.5111 2.4637 2.5783 3.4199 2.5595 2.9386 1.7879 2.7052 2.5351 2.5520 1.8659 2.3991 2.9507 2.7570 2.2857 1.3934 1.5785 1.2172 1.3439 1.2978 1.1561 1.2685 1.2664 1.1840 1.4073 1.2181 1.2613 1.2845 1.6048 1.0946 1.0895 1.0857 1.0979 1.0789 1.0835 1.0691 1.0689 1.0688 1.0615 1.0614 1.1005 1.0995 1.0945 1.0980 1.0961 1.0661 0.0074 0.0177 0.0391 0.0667 0.1028 0.1530 0.0891 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