Gaussian 09 GINC-KIMIK2026 CBGUSER 000276624 EM64L-G09RevD.01 21-Mar-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 325.2179095999999 0 1 AuxInfo=1/0/N:17,13,14,15,16,12,19,18,20,3,4,5,9,11,8,10,6,7,2,1/E:(2,3)(4,5)(7,8)(10,11,12)(13,15)(14,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,16.1,17.1,18.1/rA:25SSFFFO1O1OOO1O1C3C3C3C3C3C3C3C3CHHHHH/rB:s1;;;;s1;s1;;;;;s1;s12;s12;s13;s14;s15s16;s8s10s16;s9s11s15;s2s3s4s5;s13;s14;s17;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3878.inp" -scrdir="/scratch/" chk=000276624.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 000276624 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 32 32 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 3 4 5 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 2 6 7 12 20 20 20 20 18 24 19 25 18 19 13 14 15 21 16 22 17 19 17 18 23 2.1329 1.4246 1.4246 1.7227 1.8127 1.3299 1.3283 1.3283 1.3754 0.999 1.3754 0.999 1.2073 1.2073 1.3999 1.3999 1.4035 1.1044 1.4035 1.1044 1.4041 1.4803 1.4041 1.4803 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 18 19 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 8 8 10 9 9 11 2 2 2 3 3 4 1 1 1 1 1 1 2 8 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 6 7 12 7 12 12 20 24 25 13 14 14 15 21 21 16 22 22 17 19 19 17 18 18 16 23 23 10 16 16 11 15 15 3 4 5 4 5 5 107.2632 107.2525 93.2611 122.8809 110.9404 110.9409 103.9069 112.4064 112.4059 119.7958 119.793 120.41 119.6965 120.9393 119.3635 119.6964 120.9376 119.3652 120.3856 121.2997 118.3147 120.3856 121.3008 118.3136 119.4235 120.2889 120.2875 120.4342 110.8095 128.7563 120.4337 110.8092 128.7572 112.612 111.9919 111.9919 106.7337 106.7328 106.3645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 12 2 2 6 6 7 7 1 1 1 24 24 25 25 1 1 14 14 1 1 13 13 12 12 21 21 12 12 22 22 13 13 19 19 13 13 17 17 14 14 18 18 14 14 17 17 1 1 1 1 1 1 1 1 1 2 2 2 8 8 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 12 12 12 12 12 12 20 20 20 18 18 19 19 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 13 14 13 14 13 14 3 4 5 10 16 11 15 15 21 15 21 16 22 16 22 17 19 17 19 17 18 17 18 16 23 16 23 9 11 9 11 15 23 15 23 8 10 8 10 66.8803 -66.8923 179.9948 -90.1827 90.2126 19.6982 -159.9065 159.9479 -19.6568 -0.0066 120.2972 -120.3093 -0.0482 179.975 0.0454 -179.9727 179.8617 -0.4554 -0.536 179.1469 -179.8624 0.4539 0.5354 -179.1483 0.1793 -179.8318 -179.5086 0.4803 -0.178 179.8333 179.5107 -0.478 0.1732 -179.9272 -179.816 0.0836 0.5157 -179.5043 -179.4952 0.4848 -0.1739 179.9266 179.8152 -0.0844 -0.5242 179.5014 179.4868 -0.4875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49261 LenC2= 7824 LenP2D= 24443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.88D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00320 0.00441 0.01026 0.01027 0.01717 0.01743 0.01841 0.02014 0.02015 0.02034 0.02036 0.02055 0.02067 0.02089 0.02099 0.05004 0.05921 0.06306 0.11247 0.12950 0.14059 0.14553 0.14862 0.15936 0.15970 0.15999 0.16000 0.16035 0.16500 0.19736 0.20340 0.21997 0.23510 0.23536 0.24503 0.24981 0.25000 0.25002 0.25004 0.25037 0.25107 0.25581 0.25799 0.28278 0.31261 0.32482 0.33200 0.33348 0.33583 0.34533 0.35961 0.41327 0.41520 0.44559 0.44975 0.45590 0.46253 0.47860 0.48114 0.49937 0.50282 0.53081 0.55791 0.59773 0.60244 1.00575 1.01247 1.08279 RFO step: Lambda=-2.63019204D-07. 1 2 3 0.00194490 0.00000191 0.00000000 0.00000133 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 4.81735 3.06650 3.06405 3.57720 3.51525 2.66493 2.66434 2.66266 2.63765 1.87937 2.63689 1.87934 2.36325 2.36329 2.64697 2.64663 2.67944 2.06733 2.68054 2.06748 2.67343 2.82590 2.67238 2.82558 2.06970 1.89437 1.90503 1.69171 2.13011 1.90018 1.89175 1.69253 1.91917 1.91990 2.05178 2.05132 2.17983 2.04218 2.13385 2.10702 2.04193 2.13269 2.10841 2.09945 2.11696 2.06678 2.09952 2.11679 2.06687 2.10345 2.09014 2.08959 2.14874 1.95108 2.18337 2.14937 1.95084 2.18298 1.96993 1.90042 1.98054 1.88009 1.85942 1.86831 0.74490 -1.61383 2.71027 -1.52855 1.63614 0.43207 -2.68643 2.78468 -0.33381 0.83202 2.91885 -1.28561 -0.00293 3.13889 0.00105 -3.14154 -3.11409 0.00971 0.00253 3.12633 3.11506 -0.00768 -0.00157 -3.12431 -0.00448 3.14008 -3.12857 0.01599 0.00254 -3.13840 3.12556 -0.01537 0.00566 -3.13968 -3.13881 -0.00097 -0.00096 3.13961 -3.13965 0.00092 -0.00466 3.14069 3.13630 -0.00154 -0.00078 3.14104 3.14146 0.00009 -0.00002 0.00019 0.00019 0.00008 0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 0.00001 0.00004 0.00000 0.00001 0.00004 -0.00006 -0.00004 0.00003 0.00001 -0.00010 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00039 0.00043 0.00042 0.00025 0.00002 -0.00001 -0.00008 0.00007 -0.00005 0.00009 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00010 0.00002 0.00011 0.00000 0.00028 0.00041 -0.00066 -0.00029 0.00002 0.00016 -0.00042 0.00008 0.00007 -0.00008 0.00008 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00006 -0.00007 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00017 -0.00014 -0.00003 0.00016 -0.00013 -0.00002 -0.00005 -0.00007 -0.00022 0.00018 0.00005 0.00013 0.00205 0.00189 0.00188 -0.00184 -0.00203 -0.00181 -0.00200 -0.00205 -0.00225 -0.00095 -0.00080 -0.00082 -0.00003 0.00014 0.00009 -0.00005 -0.00023 -0.00032 -0.00002 -0.00011 0.00039 0.00033 0.00018 0.00013 -0.00015 -0.00014 -0.00006 -0.00006 -0.00018 -0.00017 -0.00012 -0.00012 0.00015 0.00011 0.00014 0.00010 -0.00006 -0.00021 -0.00006 -0.00020 0.00002 0.00006 0.00002 0.00006 -0.00006 0.00011 -0.00006 0.00011 -0.00036 0.00017 0.00016 0.00012 -0.00014 -0.00005 -0.00006 -0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00004 -0.00002 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00007 -0.00007 -0.00008 0.00013 -0.00006 -0.00013 0.00007 0.00006 -0.00001 -0.00008 0.00008 -0.00006 0.00006 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00005 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00003 0.00002 -0.00006 -0.00001 0.00002 0.00046 0.00051 0.00058 0.00119 0.00126 0.00120 0.00127 0.00116 0.00123 -0.00026 -0.00032 -0.00026 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00009 -0.00004 0.00000 -0.00006 0.00008 0.00002 0.00008 0.00003 0.00002 -0.00003 -0.00005 -0.00008 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00006 0.00006 0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00007 0.00001 -0.00005 0.00002 -0.00007 -0.00001 -0.00036 0.00056 0.00059 0.00053 0.00011 -0.00003 -0.00008 -0.00011 0.00004 -0.00004 0.00006 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00012 0.00001 0.00013 0.00000 0.00028 0.00048 -0.00073 -0.00037 0.00015 0.00010 -0.00055 0.00015 0.00012 -0.00008 0.00001 0.00008 -0.00005 0.00004 0.00000 -0.00002 0.00006 -0.00003 -0.00003 0.00004 -0.00002 -0.00004 0.00004 0.00000 0.00005 -0.00001 -0.00005 0.00013 -0.00010 -0.00003 0.00012 -0.00009 -0.00003 -0.00005 -0.00004 -0.00019 0.00012 0.00004 0.00015 0.00252 0.00239 0.00246 -0.00065 -0.00077 -0.00061 -0.00073 -0.00090 -0.00102 -0.00121 -0.00112 -0.00108 -0.00006 0.00016 0.00009 -0.00007 -0.00024 -0.00027 -0.00011 -0.00014 0.00039 0.00028 0.00026 0.00015 -0.00007 -0.00012 -0.00004 -0.00008 -0.00022 -0.00025 -0.00011 -0.00014 0.00010 0.00012 0.00014 0.00016 0.00000 -0.00017 -0.00004 -0.00021 0.00005 0.00004 0.00008 0.00007 -0.00010 0.00012 -0.00013 0.00010 4.81699 3.06706 3.06464 3.57773 3.51536 2.66490 2.66426 2.66255 2.63769 1.87933 2.63695 1.87930 2.36322 2.36326 2.64696 2.64661 2.67948 2.06731 2.68057 2.06747 2.67345 2.82602 2.67239 2.82571 2.06970 1.89466 1.90551 1.69097 2.12974 1.90033 1.89185 1.69198 1.91932 1.92002 2.05170 2.05133 2.17991 2.04213 2.13389 2.10702 2.04190 2.13274 2.10838 2.09942 2.11700 2.06676 2.09948 2.11683 2.06687 2.10351 2.09013 2.08954 2.14886 1.95098 2.18334 2.14949 1.95074 2.18295 1.96988 1.90038 1.98035 1.88021 1.85946 1.86846 0.74742 -1.61144 2.71274 -1.52920 1.63536 0.43147 -2.68715 2.78379 -0.33483 0.83081 2.91773 -1.28669 -0.00299 3.13905 0.00114 3.14157 -3.11433 0.00944 0.00242 3.12619 3.11545 -0.00741 -0.00131 -3.12416 -0.00455 3.13996 -3.12861 0.01591 0.00232 -3.13865 3.12545 -0.01552 0.00576 -3.13957 -3.13867 -0.00081 -0.00097 3.13944 -3.13969 0.00071 -0.00461 3.14073 3.13638 -0.00148 -0.00088 3.14117 3.14133 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000033 0.009064 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.060580e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 3 4 5 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 2 6 7 12 20 20 20 20 18 24 19 25 18 19 13 14 15 21 16 22 17 19 17 18 23 2.5492 1.6227 1.6214 1.893 1.8602 1.4102 1.4099 1.409 1.3958 0.9945 1.3954 0.9945 1.2506 1.2506 1.4007 1.4005 1.4179 1.094 1.4185 1.0941 1.4147 1.4954 1.4142 1.4952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 18 19 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 8 8 10 9 9 11 2 2 2 3 3 4 1 1 1 1 1 1 2 8 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 6 7 12 7 12 12 20 24 25 13 14 14 15 21 21 16 22 22 17 19 19 17 18 18 16 23 23 10 16 16 11 15 15 3 4 5 4 5 5 108.5397 109.1504 96.9276 122.0464 108.8722 108.3893 96.9751 109.9601 110.0021 117.5584 117.532 124.8949 117.0083 122.2606 120.7231 116.9939 122.1941 120.803 120.2894 121.2928 118.4176 120.2937 121.2831 118.4232 120.5189 119.756 119.7247 123.1136 111.7885 125.0979 123.15 111.7747 125.0753 112.8684 108.8859 113.4768 107.7212 106.5372 107.0462 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 12 2 2 6 6 7 7 1 1 1 24 24 25 25 1 1 14 14 1 1 13 13 12 12 21 21 12 12 22 22 13 13 19 19 13 13 17 17 14 14 18 18 14 14 17 1 1 1 1 1 1 1 1 1 2 2 2 8 8 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 2 2 2 12 12 12 12 12 12 20 20 20 18 18 19 19 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 18 18 18 20 20 20 13 14 13 14 13 14 3 4 5 10 16 11 15 15 21 15 21 16 22 16 22 17 19 17 19 17 18 17 18 16 23 16 23 9 11 9 11 15 23 15 23 8 10 8 42.6796 -92.4656 155.2873 -87.5796 93.7436 24.7559 -153.9208 159.5506 -19.1261 47.6713 167.238 -73.6599 -0.1677 179.845 0.0601 180.0029 -178.4243 0.5562 0.1451 179.1256 178.4798 -0.4403 -0.0899 -179.01 -0.2565 179.9132 -179.2536 0.9161 0.1456 -179.8169 179.0817 -0.8809 0.3245 -179.8906 -179.8403 -0.0555 -0.0553 179.8862 -179.8887 0.0527 -0.2669 179.9481 179.6967 -0.0883 -0.0446 179.9684 179.9922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.2179095999999 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4.3405 2.7845 -22.7088 -33.0614 -1397.5834 -1162.7422 -516.4251 -8.6086 -31.5183 -1.3248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.2179095999999 AuxInfo=1/0/N:17,13,14,15,16,12,19,18,9,11,8,10,6,7,1;20,3,4,5,2/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;5.1/rA:25S3S1FFFO1O1OOO1O1C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;s1;s1;;;;;s1;s12;s12;s13;s14;s15s16;s8s10s16;s9s11s15;s2s3s4s5;s13;s14;s17;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.549231 0.000000 3.324083 2.736408 0.000000 4.654367 2.673201 2.277493 0.000000 3.700237 2.744808 2.259474 2.266690 0.000000 1.622723 3.429639 3.474915 4.931586 3.280656 0.000000 1.621426 3.440859 3.628585 5.296931 4.804144 2.838033 0.000000 5.336890 6.215946 8.013236 8.750217 8.627972 6.723765 4.957591 0.000000 5.337125 6.054867 7.775888 8.030528 6.448154 5.012162 6.749718 7.244091 0.000000 6.523268 7.344440 9.480739 9.991844 9.602815 7.647011 6.615847 2.327945 6.530297 0.000000 6.523338 7.247829 9.339216 9.552965 8.300364 6.650481 7.658512 6.530141 2.328007 5.138573 0.000000 1.892974 3.353508 5.056394 5.907857 4.981658 2.864221 2.854634 4.150790 4.150603 4.841517 4.841307 0.000000 2.828220 3.974240 5.755827 6.376817 5.122756 3.136317 4.099741 5.055674 2.750793 5.144471 3.701540 1.400717 0.000000 2.827693 4.057960 5.865893 6.693004 6.124027 4.089194 3.100476 2.751168 5.055509 3.701985 5.144355 1.400539 2.483557 0.000000 4.144795 5.101494 7.114553 7.573684 6.425014 4.527428 5.230914 4.850518 2.394044 4.309765 2.439180 2.403388 1.417898 2.848129 0.000000 4.144870 5.166059 7.203133 7.838704 7.240093 5.226161 4.500229 2.394423 4.850150 2.439252 4.309157 2.403549 2.848020 1.418481 2.456263 0.000000 4.660353 5.603269 7.738677 8.223473 7.365067 5.400350 5.389709 3.696935 3.697038 2.895803 2.895745 2.767661 2.456687 2.456763 1.414719 1.414162 0.000000 5.364623 6.263194 8.292520 8.907739 8.544868 6.575298 5.381132 1.395785 6.175997 1.250575 5.218975 3.793674 4.342667 2.539781 3.809154 1.495231 2.499698 0.000000 5.364924 6.153636 8.135291 8.427382 7.095676 5.420296 6.590155 6.176429 1.395384 5.219583 1.250600 3.793772 2.539549 4.342946 1.495402 3.809154 2.500246 4.996894 0.000000 3.333259 1.860190 1.410221 1.409908 1.409019 3.525734 4.115240 7.880673 6.996238 9.099857 8.571258 4.718590 5.204740 5.620866 6.491328 6.825878 7.195784 7.985026 7.395092 0.000000 2.957944 3.994929 5.497292 6.086694 4.529937 2.717370 4.442093 6.121444 2.403901 6.218556 4.023428 2.189672 1.093981 3.472974 2.189102 3.941916 3.451393 5.436541 2.774184 4.892096 0.000000 2.955930 4.140755 5.697910 6.657930 6.352218 4.415880 2.655283 2.405726 6.121059 4.025113 6.218733 2.188892 3.472609 1.094063 3.942076 2.190545 3.451961 2.775882 5.436888 5.644904 4.374130 0.000000 5.755551 6.603300 8.814792 9.209173 8.373939 6.456709 6.445876 4.060413 4.061036 2.580261 2.580792 3.862899 3.446535 3.446470 2.176921 2.176082 1.095238 2.693608 2.694696 8.227515 4.354363 4.354913 0.000000 6.307815 7.113159 8.898654 9.601874 9.579849 7.704958 5.833711 0.994519 8.090619 2.421096 7.182741 5.142903 6.010114 3.744263 5.701172 3.262300 4.453752 1.971043 6.953936 8.786702 7.085569 3.358770 4.631140 0.000000 6.307897 6.938923 8.635091 8.793556 7.167887 5.889759 7.733700 8.091045 0.994501 7.183522 2.422044 5.142761 3.743911 6.010181 3.262325 5.701186 4.454360 6.953999 1.971161 7.811447 3.356765 7.085446 4.632467 8.900015 0.000000 0.3865033 0.1499240 0.1227238 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= 213 213 213 213 213 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49261 LenC2= 7672 LenP2D= 23834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1890.62210686454 -1889.33524942957 1.286857434972 -1890.70198561662 -1.366736187049 -1890.96019334996 -0.258207733336 -1891.23419413329 -0.274000783332 -1891.31943746000 -0.085243326714 -1891.33011910421 -0.010681644212 -1891.33205815505 -0.001939050840 -1891.33222698185 -0.000168826794 -1891.33224157361 -0.000014591762 -1891.33211900706 0.000122566550 -1891.33211878751 0.000000219553 -1891.33211934926 -0.000000561753 -1891.33211955992 -0.000000210659 -1891.33211964230 -0.000000082384 -1891.33211964665 -0.000000004341 -1891.33211964698 -0.000000000334 -1891.33211964717 -0.000000000191 -1891.33211964705 0.000000000123 -1891.33211964707 -0.000000000021 -1891.33211965 20 1.887639312477e+03 -8.348759814681e+03 2.630246002155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022694. IVT= 174540 IEndB= 174540 NGot= 939524096 MDV= 610349831 LenX= 610349831 LenY= 610298314 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19360522e+00 1.26921393e-02 -3.29991475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 9 9 9 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.062735587 0.003558945 -0.095634617 -0.003133075 0.003232181 -0.087857631 0.014308949 -0.002785558 0.075220120 0.023723136 -0.060378718 -0.036907101 0.023766513 0.062901192 -0.032338082 0.050572801 0.189208382 0.104039182 0.050459432 -0.196404002 0.089732865 0.019697241 -0.020609828 0.005063951 0.019713342 0.020155195 0.006553230 -0.067521208 0.005617545 -0.019970578 -0.067524097 -0.004087221 -0.020335569 -0.069381863 0.000645125 -0.016127337 0.011578767 0.015283044 0.003664378 0.011543184 -0.015563261 0.002562324 -0.004481580 -0.003569154 -0.000750291 -0.004507801 0.003665137 -0.000469695 -0.008330441 0.000119553 -0.002820994 0.045911757 -0.004650943 0.013548840 0.045914214 0.003623446 0.013854523 -0.028330297 0.000054800 -0.000752347 -0.002877352 -0.005536355 -0.001082070 -0.002894751 0.005584455 -0.000686934 0.004304781 -0.000063300 0.001345788 0.000116497 0.006855014 0.000323448 0.000107438 -0.006855673 -0.000175403 0.196404002 0.046109695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1891.46388677282 -1891.46414096696 -0.000254194141 -1891.46401071699 0.000130249979 -1891.46414394768 -0.000133230699 -1891.46414982468 -0.000005876995 -1891.46411988112 0.000029943556 -1891.46411818511 0.000001696012 -1891.46412021665 -0.000002031543 -1891.46411957777 0.000000638885 -1891.46412035605 -0.000000778281 -1891.46412037252 -0.000000016470 -1891.46412037820 -0.000000005680 -1891.46412037838 -0.000000000186 -1891.46412037848 -0.000000000095 -1891.46412037847 0.000000000010 -1891.46412038 15 1.884728964021e+03 -8.156002329653e+03 2.536373140453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022694. IVT= 174540 IEndB= 174540 NGot= 939524096 MDV= 610349831 LenX= 610349831 LenY= 610298314 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74108 1.22730 0.97843 1.00526 1.14730 0.64270 1.79767 1.79545 1.79734 0.20967 0.20797 0.21040 0.70245 0.69546 0.68643 0.53383 0.22224 0.54692 0.74119 1.22714 0.97988 1.00735 1.11278 0.85687 1.79061 1.80923 1.79152 0.21230 0.20918 0.21375 0.59469 0.83803 0.57986 0.41328 0.90238 0.62803 1.13107 0.86122 1.03419 0.90800 1.35441 1.34344 1.20233 0.46066 0.46027 0.37999 1.13106 0.86121 1.03457 0.90765 1.26657 1.40978 1.22361 0.40988 0.49740 0.39674 1.13107 0.86122 1.03457 0.90648 1.41517 1.09509 1.39009 0.49206 0.31839 0.48678 1.13293 0.85881 0.99104 1.01534 1.20824 0.92755 1.09950 0.47163 0.32844 0.41501 1.13293 0.85881 0.99135 1.01221 1.22393 0.89637 1.11670 0.47728 0.31279 0.42389 1.13234 0.85940 0.95203 0.89248 1.19822 0.99194 1.26015 0.42714 0.21341 0.50619 1.13234 0.85940 0.95207 0.89242 1.19363 0.99651 1.26028 0.42321 0.21668 0.50606 1.13256 0.85912 0.97920 0.86021 1.04643 1.30722 1.01388 0.21191 0.45226 0.35676 1.13256 0.85912 0.97920 0.86017 1.04985 1.30415 1.01353 0.22040 0.44468 0.35603 1.17446 0.81382 0.74938 0.61219 0.76533 0.95712 0.84694 -0.01763 -0.05345 0.24029 1.17440 0.81389 0.75720 0.59744 0.91723 0.95623 0.73136 0.07614 0.10317 0.16101 1.17440 0.81389 0.75653 0.60143 0.90459 0.96727 0.73383 0.04096 0.14049 0.16794 1.17435 0.81394 0.75840 0.43528 0.90372 0.90423 0.80299 -0.20284 -0.08012 0.20387 1.17435 0.81394 0.75823 0.43511 0.89779 0.90943 0.80383 -0.18203 -0.10016 0.20160 1.17441 0.81384 0.75704 0.63256 0.96707 0.91145 0.71700 0.19839 0.11564 0.17714 1.17461 0.81388 0.80576 0.22619 0.85977 0.84970 0.74023 0.11130 0.12511 0.16460 1.17461 0.81388 0.80575 0.22600 0.84098 0.86712 0.74178 0.10369 0.13209 0.16495 1.17494 0.81399 0.81981 0.40536 0.84081 0.72480 0.70930 0.12718 0.11595 0.08742 0.49926 0.16834 0.49912 0.16721 0.50111 0.17797 0.46784 0.13048 0.46779 0.13030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S F F F O O O O O O C C C C C C C C C H H H H H 0.852101 0.091924 -0.135558 -0.138464 -0.130912 -0.448477 -0.446237 -0.433306 -0.432595 -0.219545 -0.219688 -0.088445 -0.288047 -0.301322 0.286183 0.287907 -0.464534 0.128847 0.129165 0.180436 0.332398 0.333669 0.320916 0.401681 0.401905 0.00000 -1.59234940e+00 -1.07892345e-01 -3.85426717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0473 -0.2742 -0.9797 4.1732 -160.7777 -108.0421 -133.7946 2.1720 -7.9373 0.5976 -26.5729 26.1627 0.4102 2.1720 -7.9373 0.5976 -59.8913 13.5235 -6.8759 -105.9613 -14.1349 20.6427 -44.5033 5.3063 -10.1280 2.4121 -7627.5444 -1579.8130 -747.0211 -116.7622 -44.1106 -52.2253 63.9142 27.8596 70.0912 -1476.0874 -1299.4286 -545.9238 29.1963 -18.8086 -41.8555 0 -1891.4641204 9.208E-9 4.588E-5 -19.7562863,19.4513144,0.3049718,1.614823,-5.90116,0.444305 C01 [X(C9H5F3O6S2)] -1.5923494 -0.1078923 -0.3854267 @ 0.000022160 0.000022506 -0.000183865 -0.000048212 -0.000013011 -0.000028536 -0.000030209 0.000007811 -0.000018161 -0.000037500 0.000000212 -0.000001792 -0.000028655 -0.000026539 0.000000911 0.000065810 0.000136851 0.000110534 0.000026353 -0.000167519 0.000102574 0.000010349 -0.000027636 -0.000010371 0.000018776 0.000028872 0.000008960 0.000016072 0.000017614 -0.000012005 0.000016782 -0.000016474 0.000005624 -0.000060646 -0.000018473 -0.000033465 0.000009954 -0.000000741 -0.000008573 -0.000002531 0.000014262 0.000007665 0.000028412 -0.000001812 0.000004897 0.000022726 0.000003151 -0.000007816 -0.000002426 -0.000001258 0.000000978 -0.000079904 -0.000020306 0.000002362 -0.000078362 0.000030947 -0.000001290 0.000106783 0.000032957 0.000052977 -0.000007302 -0.000000831 0.000003363 -0.000004921 0.000000406 -0.000003085 0.000001214 -0.000000514 -0.000000220 0.000017892 0.000011470 -0.000005560 0.000017385 -0.000011945 0.000013893 325.2179095999999 AuxInfo=1/0/N:17,13,14,15,16,12,19,18,9,11,8,10,6,7,1;20,3,4,5,2/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;5.1/rA:25S3S1FFFO1O1OOO1O1C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;s1;s1;;;;;s1;s12;s12;s13;s14;s15s16;s8s10s16;s9s11s15;s2s3s4s5;s13;s14;s17;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000276624 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H5F3O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.2179095999999 0 1 AuxInfo=1/0/N:17,13,14,15,16,12,19,18,9,11,8,10,6,7,1;20,3,4,5,2/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;5.1/rA:25S3S1FFFO1O1OOO1O1C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;s1;s1;;;;;s1;s12;s12;s13;s14;s15s16;s8s10s16;s9s11s15;s2s3s4s5;s13;s14;s17;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5096.inp" -scrdir="/scratch/" chk=000276624-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 000276624 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 32 32 19 19 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000060 0.112387 0.027618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.999008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.4361006502 226 524 226 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.2179095999999 AuxInfo=1/0/N:17,13,14,15,16,12,19,18,9,11,8,10,6,7,1;20,3,4,5,2/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;5.1/rA:25S3S1FFFO1O1OOO1O1C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;s1;s1;;;;;s1;s12;s12;s13;s14;s15s16;s8s10s16;s9s11s15;s2s3s4s5;s13;s14;s17;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.549231 0.000000 3.324083 2.736408 0.000000 4.654366 2.673201 2.277492 0.000000 3.700237 2.744808 2.259474 2.266689 0.000000 1.622723 3.429639 3.474915 4.931586 3.280656 0.000000 1.621426 3.440860 3.628586 5.296931 4.804145 2.838033 0.000000 5.336891 6.215946 8.013237 8.750218 8.627972 6.723765 4.957591 0.000000 5.337125 6.054867 7.775888 8.030528 6.448154 5.012162 6.749718 7.244091 0.000000 6.523268 7.344440 9.480739 9.991844 9.602815 7.647010 6.615846 2.327945 6.530297 0.000000 6.523338 7.247829 9.339217 9.552965 8.300364 6.650481 7.658511 6.530141 2.328008 5.138573 0.000000 1.892975 3.353508 5.056395 5.907858 4.981658 2.864221 2.854634 4.150790 4.150603 4.841516 4.841307 0.000000 2.828220 3.974240 5.755828 6.376817 5.122756 3.136317 4.099741 5.055675 2.750792 5.144471 3.701540 1.400718 0.000000 2.827694 4.057960 5.865894 6.693004 6.124027 4.089194 3.100476 2.751168 5.055509 3.701984 5.144354 1.400539 2.483558 0.000000 4.144796 5.101494 7.114554 7.573685 6.425014 4.527429 5.230914 4.850518 2.394044 4.309764 2.439180 2.403388 1.417898 2.848129 0.000000 4.144871 5.166059 7.203134 7.838705 7.240094 5.226161 4.500229 2.394423 4.850150 2.439251 4.309157 2.403549 2.848021 1.418481 2.456263 0.000000 4.660353 5.603269 7.738677 8.223473 7.365067 5.400350 5.389708 3.696935 3.697038 2.895802 2.895745 2.767661 2.456687 2.456763 1.414718 1.414162 0.000000 5.364622 6.263193 8.292520 8.907738 8.544867 6.575298 5.381131 1.395785 6.175997 1.250576 5.218974 3.793673 4.342667 2.539780 3.809153 1.495231 2.499698 0.000000 5.364925 6.153636 8.135291 8.427382 7.095676 5.420296 6.590155 6.176429 1.395383 5.219584 1.250601 3.793773 2.539549 4.342946 1.495402 3.809154 2.500247 4.996894 0.000000 3.333259 1.860191 1.410221 1.409908 1.409019 3.525733 4.115240 7.880674 6.996238 9.099857 8.571258 4.718590 5.204740 5.620866 6.491328 6.825879 7.195784 7.985025 7.395092 0.000000 2.957944 3.994928 5.497292 6.086693 4.529936 2.717370 4.442093 6.121444 2.403901 6.218556 4.023429 2.189672 1.093982 3.472975 2.189102 3.941917 3.451393 5.436541 2.774184 4.892096 0.000000 2.955931 4.140755 5.697911 6.657930 6.352218 4.415880 2.655283 2.405726 6.121060 4.025112 6.218733 2.188892 3.472610 1.094064 3.942076 2.190546 3.451961 2.775881 5.436888 5.644904 4.374130 0.000000 5.755551 6.603300 8.814793 9.209173 8.373939 6.456709 6.445876 4.060413 4.061036 2.580260 2.580792 3.862899 3.446534 3.446470 2.176921 2.176082 1.095238 2.693607 2.694697 8.227515 4.354364 4.354912 0.000000 6.307815 7.113159 8.898655 9.601874 9.579849 7.704958 5.833710 0.994519 8.090619 2.421097 7.182741 5.142903 6.010115 3.744263 5.701172 3.262300 4.453752 1.971043 6.953936 8.786702 7.085569 3.358769 4.631140 0.000000 6.307897 6.938923 8.635091 8.793555 7.167886 5.889758 7.733700 8.091045 0.994501 7.183522 2.422045 5.142760 3.743910 6.010181 3.262324 5.701186 4.454360 6.953999 1.971160 7.811446 3.356764 7.085446 4.632467 8.900015 0.000000 C9H5F3O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.2179095999999 AuxInfo=1/0/N:17,13,14,15,16,12,19,18,9,11,8,10,6,7,1;20,3,4,5,2/E:(2,3)(4,5)(7,8)(9,11)(10,12)(13,14);(2,3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,13.1,14.1,15.3;5.1/rA:25S3S1FFFO1O1OOO1O1C3C3C3C3C3C3C3C3CHHHHH/rB:;;;;s1;s1;;;;;s1;s12;s12;s13;s14;s15s16;s8s10s16;s9s11s15;s2s3s4s5;s13;s14;s17;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3865033 0.1499240 0.1227238 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= 9591 NPrTT= 49261 LenC2= 7672 LenP2D= 23834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1890.67527885196 -1888.91472619466 1.760552657297 -1889.86115939578 -0.946433201114 -1888.33117793002 1.529981465758 -1891.36675661425 -3.035578684234 -1891.01312330045 0.353633313802 -1891.25165625189 -0.238532951441 -1891.43116646244 -0.179510210550 -1891.46095819792 -0.029791735474 -1891.46376509529 -0.002806897373 -1891.46404235336 -0.000277258067 -1891.46408704422 -0.000044690861 -1891.46409141552 -0.000004371304 -1891.46409419457 -0.000002779049 -1891.46415905395 -0.000064859375 -1891.46415760948 0.000001444465 -1891.46415869907 -0.000001089591 -1891.46415899029 -0.000000291223 -1891.46415941232 -0.000000422029 -1891.46415941860 -0.000000006280 -1891.46415942040 -0.000000001799 -1891.46415942076 -0.000000000360 -1891.46415942084 -0.000000000075 -1891.46415942086 -0.000000000026 -1891.46415942 24 1.884728544223e+03 -8.156001164924e+03 2.536372360629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023058. IVT= 174904 IEndB= 174904 NGot= 939524096 MDV= 610349467 LenX= 610349467 LenY= 610297950 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334856016. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.52D-14 1.28D-09 XBig12= 8.46D+02 2.32D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.52D-14 1.28D-09 XBig12= 8.01D+02 7.30D+00. 75 vectors produced by pass 2 Test12= 1.52D-14 1.28D-09 XBig12= 8.79D+00 4.93D-01. 75 vectors produced by pass 3 Test12= 1.52D-14 1.28D-09 XBig12= 1.54D-02 1.15D-02. 74 vectors produced by pass 4 Test12= 1.52D-14 1.28D-09 XBig12= 1.32D-05 4.18D-04. 29 vectors produced by pass 5 Test12= 1.52D-14 1.28D-09 XBig12= 1.66D-09 4.45D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.28D-09 XBig12= 4.12D-13 1.07D-07. 1 vectors produced by pass 7 Test12= 1.52D-14 1.28D-09 XBig12= 4.99D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.57D-14 Solved reduced A of dimension 407 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.369 3.494 184.987 2.323 0.001 119.642 474.797 18.191 450.366 -19.906 -4.848 422.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1596.800S 2018-03-21T10:39:24.000+01:00 -88.33423 -88.14548 -24.32642 -24.32350 -24.32090 -18.84805 -18.84760 -18.82793 -18.82771 -18.80427 -18.80392 -10.18157 -10.07903 -10.07871 -10.01513 -9.99050 -9.99039 -9.98852 -9.98847 -9.97789 -7.92674 -7.74524 -5.94715 -5.94480 -5.94301 -5.76843 -5.76561 -5.75348 -1.20971 -1.13414 -1.13001 -1.05494 -1.05458 -1.02220 -0.97564 -0.97530 -0.93783 -0.86407 -0.77657 -0.77420 -0.74596 -0.68335 -0.66343 -0.66300 -0.61913 -0.59188 -0.57350 -0.53868 -0.53544 -0.53321 -0.49901 -0.49882 -0.49681 -0.47628 -0.46822 -0.45361 -0.44609 -0.44469 -0.44381 -0.43956 -0.43613 -0.40601 -0.40580 -0.39838 -0.39630 -0.38872 -0.38006 -0.37878 -0.37320 -0.37056 -0.36029 -0.34798 -0.31750 -0.31355 -0.30552 -0.30296 -0.29911 -0.29709 -0.29346 -0.28820 -0.27228 -0.27192 -0.26125 -0.20688 -0.14718 -0.13673 -0.10567 -0.06793 -0.05245 -0.04745 -0.02976 -0.02320 0.00509 0.01132 0.03236 0.03477 0.04390 0.05648 0.07785 0.10528 0.11543 0.11645 0.12262 0.14387 0.16536 0.17525 0.18989 0.20260 0.21925 0.22381 0.23424 0.24013 0.24558 0.25045 0.26138 0.26560 0.26992 0.28426 0.28772 0.30762 0.31344 0.31639 0.32922 0.33392 0.35652 0.36202 0.36215 0.36607 0.39768 0.40969 0.41638 0.42260 0.43118 0.43677 0.44657 0.46645 0.47434 0.50907 0.51919 0.53907 0.54155 0.55183 0.56196 0.58204 0.58959 0.59573 0.59729 0.60808 0.61439 0.62716 0.63048 0.63348 0.65439 0.66904 0.68586 0.70367 0.70707 0.72816 0.73261 0.74947 0.75617 0.76796 0.76992 0.78543 0.79021 0.80338 0.81063 0.81873 0.82525 0.82905 0.83910 0.85340 0.88533 0.92859 0.95073 0.97268 0.97602 0.98766 0.99460 1.04926 1.05586 1.06731 1.07563 1.10428 1.11334 1.12823 1.25846 1.29838 1.30943 1.40088 1.42954 1.54099 1.56307 1.67586 1.68929 1.71535 1.76273 2.01769 4.99812 5.03405 5.05207 5.08109 5.10126 5.18556 7.19161 7.29109 22.18313 22.20443 22.41823 22.44311 22.52066 22.54871 22.63663 22.64997 22.72055 41.34621 41.37178 41.42049 41.42730 41.50108 41.50573 52.86083 52.87880 52.98977 191.40011 191.53301 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S F F F O O O O O O C C C C C C C C C H H H H H 0.852091 0.091903 -0.135550 -0.138455 -0.130909 -0.448474 -0.446255 -0.433303 -0.432578 -0.219518 -0.219676 -0.088401 -0.288022 -0.301166 0.286022 0.287776 -0.464467 0.128808 0.129182 0.180432 0.332402 0.333636 0.320916 0.401699 0.401908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S F F F O O O O O O C C C C C C C C C 0.852091 0.091903 -0.135550 -0.138455 -0.130909 -0.448474 -0.446255 -0.031603 -0.030670 -0.219518 -0.219676 -0.088401 0.044379 0.032470 0.286022 0.287776 -0.143551 0.128808 0.129182 0.180432 0.00000 -1.58781207e+00 4.78361928e-02 -4.14871039e-01 2.43369474e+02 3.49446468e+00 1.84987091e+02 2.32258370e+00 7.10243274e-04 1.19642437e+02 -3.4026 -3.0726 -0.0008 0.0006 0.0014 4.2749 8.4077 15.0908 30.1954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5034 14.6686 30.1517 39.3556 56.0380 56.6711 69.2536 90.6304 111.4228 126.8490 153.2490 180.9934 187.9808 193.8317 212.4927 235.6521 285.0103 302.3558 306.1529 320.5718 379.3481 394.9209 403.8885 415.9378 444.9006 464.1608 471.5189 483.8344 509.9219 542.7981 594.7826 600.1150 612.8456 618.3644 653.7464 670.7732 730.1235 746.9857 751.2593 815.2963 848.7384 949.1181 951.3881 957.4387 962.2042 980.1559 1003.1024 1003.6887 1004.8828 1022.9485 1064.0347 1086.0047 1119.3269 1172.3036 1256.9135 1305.9006 1330.7495 1390.4160 1426.2843 1447.5379 1558.3306 1614.0404 1646.6630 1656.3713 3165.2101 3173.6222 3175.6268 3536.8845 3538.5359 15.7313 14.0441 16.8735 17.9775 12.1508 10.5139 16.8876 10.8202 8.7204 9.1913 14.6010 17.8206 4.5760 6.7054 9.9404 7.9654 19.0390 12.5535 19.4265 8.2970 12.7754 19.0413 6.9330 22.4405 3.4176 18.0697 17.1663 9.2484 4.4988 4.8809 5.0740 1.4070 4.1951 1.2497 17.8205 2.8671 3.3572 7.5001 8.4526 17.8195 8.6558 5.4234 1.9273 8.6878 1.5090 6.1193 1.5325 8.9659 13.0298 4.1213 2.3781 1.7510 1.3564 2.1162 1.2243 2.2739 2.5825 8.6982 4.0579 4.1992 7.2707 7.1324 9.6834 9.6123 1.0929 1.0927 1.0941 1.0645 1.0645 0.0005 0.0018 0.0090 0.0164 0.0225 0.0199 0.0477 0.0524 0.0638 0.0871 0.2020 0.3440 0.0953 0.1484 0.2645 0.2606 0.9112 0.6762 1.0728 0.5024 1.0832 1.7497 0.6663 2.2874 0.3986 2.2937 2.2487 1.2756 0.6892 0.8473 1.0576 0.2985 0.9283 0.2815 4.4873 0.7600 1.0544 2.4657 2.8107 6.9787 3.6737 2.8785 1.0278 4.6923 0.8231 3.4637 0.9085 5.3216 7.7521 2.5410 1.5864 1.2168 1.0013 1.7135 1.1395 2.2848 2.6946 9.9076 4.8636 5.1841 10.4026 10.9475 15.4698 15.5380 6.4509 6.4843 6.5008 7.8460 7.8535 0.0865 0.0442 0.3075 0.6802 0.8209 2.4641 0.0565 3.6059 1.7165 0.1029 0.0353 0.1632 0.0137 9.1274 0.2943 1.6282 0.1030 3.1138 2.1486 0.2334 58.5642 99.2612 15.3215 41.8271 0.0457 1.6813 2.5108 0.8736 13.9454 45.8384 80.3132 293.5912 10.6138 4.4068 32.1041 23.9320 72.7721 0.0499 3.1675 46.5887 18.9839 81.2929 15.8856 559.3595 10.8108 0.4113 13.0499 201.9578 192.0963 28.6291 542.6950 25.3541 133.8214 1.0492 5.9373 179.9496 33.3868 1.6721 1.8542 0.0384 35.5846 26.0413 2.5281 454.3679 9.4125 20.9500 10.6901 80.7693 62.9525 16 16 9 9 9 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 -0.18 -0.01 0.05 -0.22 0.01 0.06 0.41 0.13 0.00 0.21 0.06 -0.33 0.25 -0.17 0.05 -0.20 0.00 -0.07 -0.19 -0.02 -0.15 0.02 0.05 0.21 -0.03 -0.05 -0.09 0.10 0.04 0.17 0.06 -0.03 0.01 -0.10 -0.01 0.08 -0.08 -0.02 -0.05 -0.06 0.01 0.09 -0.02 -0.02 -0.03 0.00 0.02 0.03 0.02 0.00 -0.09 0.04 0.04 0.16 0.01 -0.04 -0.06 0.18 0.01 0.12 -0.11 -0.04 -0.10 -0.08 0.03 0.04 0.07 0.00 -0.19 0.05 0.06 0.25 -0.02 -0.07 0.00 -0.07 -0.05 0.00 0.22 -0.03 0.04 -0.20 -0.16 -0.01 0.34 -0.01 0.03 -0.04 0.39 -0.03 -0.15 0.09 0.02 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