Gaussian 09 GINC-KIMIK2031 CBGUSER 000094247 EM64L-G09RevD.01 5-Oct-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 152.1058 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,5,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13337.inp" -scrdir="/scratch/" chk=000094247.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 000094247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 4 5 13 14 15 16 17 7 18 19 8 9 10 20 11 21 12 22 12 23 24 1.4628 1.4644 1.4476 1.4511 1.5018 1.5138 1.0985 1.0869 1.0879 1.1067 1.1041 1.5054 1.1073 1.1056 1.4011 1.4033 1.3976 1.0919 1.3972 1.0875 1.3983 1.0888 1.3991 1.0886 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 1 1 4 4 5 1 1 3 3 14 2 2 2 3 3 16 2 2 2 7 7 18 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 5 13 5 13 13 14 15 14 15 15 3 16 17 16 17 17 7 18 19 18 19 19 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 113.0748 114.83 114.1645 120.8623 120.6923 114.4096 114.2287 114.3183 121.225 120.6969 114.3397 103.1272 110.3569 108.8421 111.2029 112.9118 110.169 105.9514 108.8781 108.7064 111.0571 112.1343 109.9649 120.8799 119.0926 120.0205 119.901 119.3957 120.7019 119.7693 120.4387 119.792 120.1631 119.8075 120.0294 120.2442 119.8191 119.9366 119.9011 120.0746 120.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 5 5 13 13 1 1 1 4 4 4 13 13 13 2 2 18 18 19 19 6 6 9 9 6 6 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 16 17 7 18 19 14 15 14 15 2 16 17 2 16 17 2 16 17 8 9 8 9 8 9 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 -172.1289 -53.2705 67.7402 179.4132 59.8971 -59.8892 -0.9845 156.0005 -157.1286 -0.1436 140.6131 22.3444 -102.0902 -151.789 89.9423 -34.4922 5.7582 -112.5105 123.0549 -20.2818 160.6756 97.7939 -81.2487 -138.7299 42.2275 -179.1151 1.3133 -0.0813 -179.6529 178.892 -1.1236 -0.159 179.8254 0.2546 -179.813 179.8206 -0.2471 0.2273 -179.8744 -179.7572 0.1411 -0.187 179.8562 179.8808 -0.076 -0.055 179.9019 -179.9532 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4259 LenP2D= 14618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.99D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00030 0.00414 0.00475 0.01452 0.01899 0.02027 0.02061 0.02102 0.02106 0.02111 0.02116 0.02121 0.02180 0.02878 0.05151 0.05347 0.05551 0.06353 0.07177 0.08201 0.10877 0.11796 0.13050 0.13421 0.13872 0.14468 0.15668 0.15884 0.15932 0.15997 0.16004 0.16115 0.18846 0.19032 0.21199 0.21988 0.22021 0.22552 0.23286 0.25279 0.26314 0.27370 0.30570 0.31511 0.32730 0.32947 0.33047 0.33318 0.33769 0.34149 0.34735 0.34931 0.34954 0.35039 0.35074 0.35130 0.35646 0.37351 0.40287 0.41614 0.42208 0.43722 0.45469 0.45946 0.47188 RFO step: Lambda=-2.66713092D-08. 1 2 3 0.01386683 0.00008675 0.00000000 0.00005674 0.00000128 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.85728 2.86040 2.77234 2.76747 2.82643 2.85916 2.07333 2.07345 2.07169 2.10239 2.10060 2.87057 2.10427 2.10676 2.67379 2.67953 2.67260 2.06623 2.66850 2.07487 2.67097 2.07131 2.67382 2.07099 2.07078 1.95459 1.99581 1.99352 2.11492 2.07117 2.01559 2.00229 2.00386 2.07780 2.08584 2.02509 1.86776 1.92578 1.93715 1.92151 1.92291 1.88905 1.91326 1.91701 1.91166 1.92581 1.92232 1.87342 2.11815 2.08329 2.08163 2.09781 2.07335 2.11199 2.10328 2.09266 2.08724 2.10151 2.08828 2.09339 2.09594 2.09133 2.09591 2.08618 2.09971 2.09729 -3.04089 -0.95040 1.14361 -3.09996 1.06450 -0.98893 0.02389 2.69461 -2.67596 -0.00524 -2.85994 1.33001 -0.75217 -1.65664 2.53331 0.45113 1.05642 -1.03682 -3.11899 0.19604 -2.96248 2.30946 -0.84906 -1.90853 1.21614 3.12200 -0.02764 -0.00269 3.13086 -3.11939 0.02445 0.00564 -3.13371 -0.00194 3.13851 -3.13531 0.00514 -0.00397 -3.14106 3.13538 -0.00170 0.00363 -3.14133 -3.13681 0.00141 -0.00069 -3.13892 3.13638 -0.00185 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00001 0.00001 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 0.00001 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 0.00000 0.00000 0.00009 -0.00011 0.00000 -0.00011 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00014 -0.00012 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00006 0.00000 -0.00011 0.00001 -0.00017 0.00019 -0.00001 0.00006 -0.00009 0.00003 0.00000 0.00000 -0.00006 -0.00002 0.00019 -0.00015 0.00004 0.00006 -0.00027 0.00041 -0.00022 0.00006 -0.00004 0.00007 -0.00009 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00329 -0.00310 -0.00310 -0.00508 -0.00468 -0.00471 0.00009 -0.00004 -0.00004 -0.00017 -0.00040 -0.00044 -0.00052 -0.00048 -0.00052 -0.00059 -0.00044 -0.00048 -0.00055 -0.01757 -0.01602 -0.01800 -0.01645 -0.01815 -0.01660 0.00190 0.00255 0.00035 0.00100 -0.00219 -0.00230 -0.00067 -0.00079 0.00010 0.00021 -0.00056 -0.00045 0.00055 -0.00003 0.00066 0.00009 -0.00023 0.00004 -0.00035 -0.00008 -0.00009 -0.00036 0.00048 0.00021 -0.00002 -0.00004 0.00005 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00004 -0.00001 0.00009 -0.00006 -0.00003 0.00003 0.00002 0.00007 -0.00007 -0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00006 -0.00007 0.00004 -0.00008 0.00003 0.00006 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00023 -0.00030 -0.00026 -0.00007 -0.00009 -0.00009 -0.00010 -0.00006 -0.00013 -0.00010 -0.00062 -0.00053 -0.00059 -0.00061 -0.00052 -0.00058 -0.00054 -0.00045 -0.00051 0.00040 0.00034 0.00043 0.00036 0.00051 0.00044 -0.00014 -0.00019 -0.00008 -0.00012 0.00018 0.00019 0.00012 0.00013 0.00004 0.00004 0.00008 0.00009 -0.00012 -0.00002 -0.00012 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00007 0.00007 -0.00002 -0.00003 0.00007 -0.00015 0.00004 -0.00011 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00014 -0.00011 -0.00005 0.00006 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00008 0.00004 -0.00015 0.00001 -0.00008 0.00013 -0.00004 0.00009 -0.00006 0.00010 -0.00007 -0.00001 -0.00012 0.00000 0.00017 -0.00014 0.00010 -0.00001 -0.00022 0.00032 -0.00019 0.00012 -0.00002 0.00005 -0.00005 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00353 -0.00340 -0.00336 -0.00515 -0.00476 -0.00480 -0.00001 -0.00010 -0.00017 -0.00027 -0.00103 -0.00097 -0.00111 -0.00109 -0.00103 -0.00117 -0.00098 -0.00092 -0.00106 -0.01717 -0.01568 -0.01757 -0.01609 -0.01764 -0.01615 0.00175 0.00236 0.00027 0.00088 -0.00201 -0.00212 -0.00055 -0.00066 0.00014 0.00026 -0.00048 -0.00036 0.00043 -0.00004 0.00054 0.00006 -0.00027 0.00001 -0.00039 -0.00011 -0.00001 -0.00029 0.00046 0.00018 2.85736 2.86025 2.77238 2.76736 2.82641 2.85915 2.07335 2.07346 2.07169 2.10238 2.10057 2.87062 2.10441 2.10665 2.67374 2.67959 2.67264 2.06624 2.66849 2.07486 2.67095 2.07132 2.67386 2.07100 2.07078 1.95466 1.99585 1.99338 2.11493 2.07109 2.01572 2.00224 2.00395 2.07774 2.08594 2.02502 1.86775 1.92566 1.93716 1.92168 1.92277 1.88915 1.91325 1.91678 1.91198 1.92562 1.92245 1.87340 2.11820 2.08323 2.08165 2.09781 2.07335 2.11200 2.10326 2.09265 2.08727 2.10151 2.08827 2.09340 2.09594 2.09136 2.09588 2.08619 2.09972 2.09728 -3.04442 -0.95380 1.14025 -3.10511 1.05974 -0.99373 0.02388 2.69451 -2.67613 -0.00551 -2.86097 1.32904 -0.75328 -1.65773 2.53227 0.44995 1.05544 -1.03774 -3.12006 0.17887 -2.97816 2.29188 -0.86515 -1.92617 1.19999 3.12375 -0.02528 -0.00242 3.13174 -3.12139 0.02234 0.00509 -3.13437 -0.00179 3.13877 -3.13579 0.00478 -0.00354 -3.14110 3.13592 -0.00164 0.00336 -3.14132 -3.13720 0.00130 -0.00070 -3.13921 3.13684 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.048399 0.013868 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -8.244118e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 4 5 13 14 15 16 17 7 18 19 8 9 10 20 11 21 12 22 12 23 24 1.512 1.5137 1.4671 1.4645 1.4957 1.513 1.0972 1.0972 1.0963 1.1125 1.1116 1.519 1.1135 1.1148 1.4149 1.4179 1.4143 1.0934 1.4121 1.098 1.4134 1.0961 1.4149 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 1 1 4 4 5 1 1 3 3 14 2 2 2 3 3 16 2 2 2 7 7 18 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 5 5 5 5 5 13 13 1 1 1 4 4 4 13 13 13 2 2 18 18 19 19 6 6 9 9 6 6 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 16 17 7 18 19 14 15 14 15 2 16 17 2 16 17 2 16 17 8 9 8 9 8 9 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -174.2304 -54.4537 65.5238 -177.6145 60.9916 -56.6615 1.3688 154.3901 -153.3214 -0.3001 -163.8625 76.2037 -43.0963 -94.9185 145.1477 25.8477 60.5286 -59.4052 -178.7052 11.2321 -169.7374 132.322 -48.6475 -109.3505 69.6799 178.8772 -1.5834 -0.1541 179.3852 -178.7276 1.401 0.3233 -179.5481 -0.1109 179.8236 -179.6399 0.2946 -0.2275 -179.9693 179.6443 -0.0975 0.2082 -179.9847 -179.7261 0.081 -0.0395 -179.8469 179.7016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 152.1058 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-0.05544 -0.17475 0.41189 0.08717 -0.37781 -0.45621 -0.28731 -0.48224 -0.45707 0.09906 0.31451 0.10671 0.17293 0.02103 0.20131 0.10747 0.35906 -0.38600 1.15601 0.09008 -0.05711 0.02408 0.04963 -0.19766 0.29116 0.56585 -0.10765 0.20595 -0.08825 0.26425 0.31425 0.09888 0.20693 -0.86667 2.74387 -1.30858 -0.01967 -0.09332 0.53581 0.25372 0.00191 -0.44238 -0.14206 0.14460 0.10126 -0.02257 0.23904 -0.20696 0.02304 3.84488 -0.29794 0.51355 -0.15582 -0.61925 0.40627 -0.15679 -0.70167 -0.22231 -0.44856 -0.06464 -0.03795 0.05305 -0.61169 -0.02236 -0.22038 0.26164 0.92817 0.78039 0.49508 -0.14327 0.26859 -1.73421 -0.15352 -0.09811 0.05212 -0.28562 2.71794 2.41076 -1.25674 0.72954 -0.57335 -2.31633 0.10194 0.07674 -0.08024 0.02469 0.08452 -0.08043 0.00094 -0.06062 -0.05137 0.04556 0.00577 -0.02859 0.00019 0.00374 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13266 0.85902 0.97302 0.94975 1.00571 0.97658 1.36161 0.25710 0.27558 0.50022 1.13236 0.85938 0.94226 0.91405 0.95772 1.36261 1.10688 0.17622 0.48578 0.35895 1.17441 0.81403 0.76987 0.52044 0.83946 0.79567 0.93808 0.01365 0.07490 0.12693 1.17434 0.81426 0.76604 0.59148 0.90147 0.73765 0.98272 0.10631 0.07188 0.22634 1.17438 0.81414 0.75284 0.59617 0.72544 0.97071 0.91197 0.00156 0.20887 0.09746 1.17436 0.81411 0.74524 0.64682 0.83569 0.96360 0.81543 0.05824 0.20743 0.10460 1.17436 0.81398 0.75863 0.38508 0.90062 0.79035 0.91261 -0.13404 0.15793 -0.16373 1.17436 0.81401 0.75241 0.55108 0.94355 0.77483 0.90940 0.11041 0.23039 0.12497 1.17435 0.81406 0.75093 0.53352 0.92098 0.79067 0.92226 0.05756 0.23970 0.21177 1.17439 0.81411 0.75588 0.50617 0.91891 0.77526 0.92665 -0.03835 0.22615 0.16346 1.17439 0.81413 0.75627 0.50159 0.92999 0.77848 0.91263 0.09054 0.22981 0.03898 1.17439 0.81415 0.75595 0.51311 0.93668 0.77868 0.90601 0.13329 0.21189 0.02116 0.51144 0.22852 0.51947 0.25674 0.51881 0.25328 0.51223 0.26852 0.51726 0.28307 0.51418 0.27468 0.51656 0.28050 0.51292 0.21640 0.52072 0.24542 0.51961 0.25088 0.51992 0.25153 0.51978 0.24936 -0.1710 1.8808 -1.3345 2.3124 -68.4860 -76.7703 -63.2220 8.9243 -1.1878 -1.0597 1.0068 -7.2775 6.2707 8.9243 -1.1878 -1.0597 -27.9662 26.1053 -3.4723 -2.6441 61.3304 1.0394 1.7542 7.9555 -7.8164 13.5430 -3577.8219 -188.4337 -447.6238 296.2194 -157.9720 137.1700 57.7383 -143.1994 38.6141 -752.6212 -644.2041 -110.0547 25.9748 -67.2543 42.1180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,6,5,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.763111 0.000000 1.512009 2.395926 0.000000 1.513658 3.360520 1.495684 0.000000 2.542032 1.467059 1.513005 2.620919 0.000000 4.956464 1.464483 3.726802 4.697572 2.430208 0.000000 6.190037 2.438505 4.829224 5.679666 3.762629 1.519042 0.000000 6.352459 2.764098 4.919081 5.558340 4.223407 2.558629 1.414910 0.000000 7.457510 3.756051 6.140397 7.043691 4.952682 2.535827 1.417946 2.444232 0.000000 7.714296 4.174863 6.271351 6.837233 5.636481 3.854203 2.452563 1.414279 2.819505 0.000000 8.646340 4.888985 7.268725 8.090354 6.201604 3.840047 2.457166 2.826657 1.412108 2.443585 0.000000 8.762987 5.061083 7.329031 8.005341 6.492256 4.360037 2.841326 2.453874 2.449372 1.413416 1.414924 0.000000 2.202513 2.722300 1.097160 2.239507 2.218435 4.070583 5.005415 4.977995 6.304891 6.252650 7.353394 7.335389 0.000000 2.210033 3.484257 2.243808 1.097221 2.831741 4.648316 5.605455 5.515563 6.928196 6.771928 7.963569 7.900063 3.166068 0.000000 2.210376 4.111791 2.248171 1.096291 3.572077 5.526268 6.349486 6.018052 7.751441 7.194242 8.695619 8.456250 2.562074 1.860497 0.000000 2.940492 2.127112 2.164154 3.471297 1.112537 2.656176 4.081213 4.775351 5.081316 6.163025 6.403183 6.867390 2.573593 3.800441 4.386095 0.000000 2.690102 2.134535 2.164459 2.730444 1.111591 2.752961 4.120572 4.659274 5.227768 6.053926 6.500785 6.855218 3.121753 2.533737 3.803748 1.802029 0.000000 5.188075 2.119296 4.033228 5.226915 2.699218 1.113534 2.173336 3.351301 2.771214 4.542102 4.134138 4.860781 4.245898 5.318356 6.076856 2.443272 3.156248 0.000000 5.075457 2.116412 4.072358 4.830484 2.660601 1.114849 2.171781 3.218557 2.911191 4.436855 4.219082 4.843862 4.658521 4.550308 5.762642 2.954771 2.508983 1.795212 0.000000 5.585086 2.357744 4.158802 4.661398 3.745766 2.753232 2.165141 1.093401 3.429382 2.188372 3.919955 3.449772 4.197942 4.677112 5.019441 4.461081 4.234660 3.624389 3.418374 0.000000 7.647998 4.142476 6.437642 7.424531 5.106128 2.735706 2.183646 3.440758 1.097974 3.917453 2.175039 3.441381 6.660694 7.296424 8.229451 5.043607 5.298930 2.638326 2.908230 4.336440 0.000000 8.077372 4.793287 6.647641 7.061483 6.231201 4.732611 3.442643 2.176080 3.915582 1.096090 3.438127 2.178462 6.562196 7.019182 7.262514 6.851893 6.672572 5.470534 5.321527 2.519837 5.013527 0.000000 9.609485 5.871558 8.257823 9.116879 7.120991 4.710830 3.447572 3.922564 2.175877 3.438702 1.095923 2.181229 8.347577 8.971265 9.754957 7.231520 7.381232 4.859677 4.995302 5.015827 2.499331 4.346673 0.000000 9.794853 6.124773 8.351498 8.981734 7.566898 5.455818 3.937137 3.447453 3.442859 2.182113 2.181987 1.095811 8.319063 8.869942 9.372733 7.952261 7.929962 5.935642 5.916836 4.358342 4.346030 2.513453 2.514970 0.000000 3.0894917 0.3376668 0.3099035 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4252 LenP2D= 14560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.764073192334 -537.816037418351 -0.051964226017 -537.907952147577 -0.091914729225 -537.917540939579 -0.009588792002 -537.923594396686 -0.006053457107 -537.923812283550 -0.000217886864 -537.923817693834 -0.000005410284 -537.923834921706 -0.000017227872 -537.923834945750 -0.000000024044 -537.923835096483 -0.000000150733 -537.923835137092 -0.000000040609 -537.923835142728 -0.000000005636 -537.923835142810 -0.000000000082 -537.923835142822 -0.000000000012 -537.923835142818 0.000000000004 -537.923835143 15 5.358469446353e+02 -2.538889213401e+03 8.231427024378e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72612516e-02 7.39947046e-01 -5.25036019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013418613 -0.035684192 -0.003399738 -0.002737066 -0.001565696 0.003307573 -0.000467154 0.009902615 -0.002883593 0.002973365 0.009975707 0.007978079 -0.006076977 0.001467494 0.006740965 0.002348439 0.000569821 0.008918201 0.004314034 0.001892444 -0.010674058 0.007900347 -0.004087713 0.006553272 0.000002553 0.000507770 -0.002345233 -0.001743307 -0.002654521 0.008160621 -0.008667258 0.002985127 -0.006214024 -0.009791889 0.000204026 0.003962827 0.000179485 0.003510327 -0.001107691 -0.000112647 0.006049856 -0.006683348 0.000258207 0.003326429 0.006699552 0.003949460 -0.001599653 -0.001491731 0.004696332 0.002289595 -0.003832136 0.000179322 -0.001571943 -0.005275274 -0.002885464 0.001456479 -0.005935358 0.000679450 0.000482791 -0.000356311 0.001582282 0.001999094 -0.006072838 -0.000843470 -0.001369547 0.004616759 -0.004060673 0.001653255 -0.002670596 -0.005095984 0.000260436 0.002004080 0.035684192 0.006371630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.932859711927 -537.933916168456 -0.001056456529 -537.933919682929 -0.000003514473 -537.933921222884 -0.000001539955 -537.933998627485 -0.000077404601 -537.933998347674 0.000000279811 -537.933998834092 -0.000000486418 -537.933998848217 -0.000000014125 -537.933998856906 -0.000000008689 -537.933998857134 -0.000000000227 -537.933998857147 -0.000000000013 -537.933998857146 0.000000000001 -537.933998857 12 5.352691056832e+02 -2.522294620864e+03 8.151586595058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777950 -18.774322 -9.961144 -9.956541 -9.955599 -9.952496 -9.916617 -9.906291 -9.905982 -9.904072 -9.903751 -9.899313 -0.965927 -0.944137 -0.776259 -0.708619 -0.673400 -0.666532 -0.610069 -0.599739 -0.547843 -0.535939 -0.523838 -0.465674 -0.458380 -0.444008 -0.430354 -0.417837 -0.404361 -0.387342 -0.378787 -0.370206 -0.368241 -0.343305 -0.334180 -0.315922 -0.303686 -0.299732 -0.281369 -0.274506 -0.226943 -0.221899 -0.218675 -0.211270 -0.037721 -0.033527 0.008285 0.030372 0.075795 0.090359 0.093298 0.097438 0.104043 0.106728 0.120246 0.133715 0.143767 0.147513 0.157567 0.162481 0.172871 0.178467 0.188569 0.192821 0.212431 0.224166 0.233459 0.248103 0.254461 0.269233 0.278213 0.284770 0.287635 0.299729 0.312219 0.319683 0.328825 0.338362 0.345212 0.350486 0.359826 0.366376 0.370237 0.378523 0.390441 0.405405 0.408367 0.413810 0.415881 0.424686 0.437580 0.443375 0.465647 0.482217 0.496993 0.502309 0.551722 0.608524 0.615655 0.630188 0.660419 0.667581 0.714962 0.741678 0.772297 0.785088 0.839055 0.858214 0.868759 0.900106 0.907083 0.914125 0.934825 0.960495 0.970780 1.011134 1.019374 1.032611 1.056756 1.085644 1.113917 1.116768 1.148291 1.171178 1.203603 1.253809 1.277411 1.334007 1.336047 1.484413 1.592415 1.756860 22.312166 22.413437 22.523346 22.545817 22.557242 22.581611 22.615456 22.653937 22.681019 22.776889 41.468711 41.527097 29.118829 29.117904 15.957031 15.958295 15.958321 15.957628 15.955230 15.955544 15.955771 15.955966 15.956343 15.954755 2.302297 2.487314 1.500252 1.595103 1.628593 1.765946 1.866323 1.632012 1.444703 1.452932 1.512325 1.059756 1.243131 1.440789 1.260614 1.303282 1.361135 1.486676 1.243716 1.209790 1.287012 1.266952 1.963122 0.990422 1.503920 1.468913 1.933174 1.856373 1.458559 1.363619 2.227646 1.716539 1.378439 1.402312 2.214595 2.011327 1.356337 1.490983 1.552664 1.306972 1.210520 1.678993 1.502065 1.126860 1.313120 1.353136 1.379760 1.398157 1.302685 1.381294 1.421542 1.491355 1.261487 1.097538 1.111135 1.099398 1.358976 1.673535 1.372551 1.384337 1.696572 1.580266 1.464084 1.099556 1.780272 1.349312 1.902827 1.628822 2.059535 1.669656 1.627002 1.460776 1.702356 1.721420 1.847264 1.989317 1.674503 2.364585 2.073636 2.400105 2.136484 1.568590 1.539612 1.895089 2.266201 2.060572 2.136535 3.344784 2.022233 2.218807 2.853193 2.401273 2.678785 2.612097 2.871557 2.812832 2.800543 2.824892 2.914933 2.924204 2.946427 2.988116 2.920326 2.787138 2.644912 2.915710 2.947420 2.762004 2.662976 2.622473 2.663029 2.583232 2.865951 2.682386 2.747214 2.778183 2.881156 2.909441 5.076150 5.132969 57.408047 57.412986 57.405770 57.398987 57.405717 57.389043 57.387509 57.387253 57.396110 57.381051 105.849881 105.846313 5.352691056832D+02 PT3253.300S Thu Oct 5 02:30:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.291259 -0.296203 -0.067450 -0.372480 -0.253535 -0.365534 0.404207 -0.385394 -0.415788 -0.222639 -0.226816 -0.245304 0.260041 0.223789 0.227907 0.219248 0.199664 0.211141 0.202944 0.270683 0.233857 0.229508 0.228550 0.230861 0.00000 -9.95250 -9.91662 -9.90629 -9.90598 -9.90407 -9.90375 -9.89931 -0.96593 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22.41344 22.52335 22.54582 22.55724 22.58161 22.61546 22.65394 22.68102 22.77689 41.46871 41.52710 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77795 -18.77432 -9.96114 -9.95654 -9.95560 -9.95250 -9.91662 -9.90629 -9.90598 -9.90407 -9.90375 -9.89931 -0.96593 -0.94414 -0.77626 -0.70862 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13277 0.85893 0.98000 0.96418 0.96896 1.19698 1.13179 0.30128 0.39057 0.37798 1.13239 0.85938 0.94285 0.92143 0.94562 1.34767 1.11751 0.17704 0.47146 0.37617 1.17443 0.81403 0.76593 0.52198 0.73047 0.94476 0.88574 0.02174 0.13230 0.05037 1.17442 0.81424 0.76723 0.59649 0.80890 0.92252 0.86036 0.11808 0.14771 0.13804 1.17441 0.81415 0.75017 0.61044 0.72915 0.95985 0.90400 0.00855 0.20466 0.11629 1.17438 0.81414 0.74261 0.65464 0.82409 0.94890 0.82656 0.05332 0.18381 0.12145 1.17440 0.81400 0.75718 0.40866 0.89421 0.76885 0.92119 -0.14272 0.21614 -0.19568 1.17439 0.81403 0.75158 0.56715 0.94161 0.75212 0.91802 0.12220 0.23769 0.12699 1.17438 0.81410 0.74990 0.54678 0.91338 0.77131 0.93088 0.02942 0.25530 0.19832 1.17442 0.81414 0.75564 0.51828 0.91231 0.75135 0.93764 -0.04315 0.24984 0.14556 1.17442 0.81416 0.75585 0.51431 0.92617 0.75465 0.92163 0.09106 0.24657 0.02613 1.17442 0.81418 0.75545 0.52680 0.93291 0.75761 0.91214 0.12393 0.24824 -0.00443 0.51547 0.23674 0.51322 0.26624 0.51364 0.26085 0.51268 0.28512 0.51201 0.28436 0.51255 0.27945 0.51142 0.28366 0.51233 0.21491 0.51611 0.25807 0.51618 0.25916 0.51632 0.25856 0.51603 0.25665 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.303442 -0.291507 -0.041739 -0.347999 -0.271663 -0.343899 0.383765 -0.405781 -0.383767 -0.216039 -0.224934 -0.241246 0.247786 0.220542 0.225514 0.202197 0.203628 0.208000 0.204912 0.272761 0.225819 0.224659 0.225118 0.227314 0.00000 -5.54403022e-01 2.61381204e-01 -1.64012090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4092 0.6644 -0.4169 1.6127 -81.1805 -72.9128 -61.3098 2.5609 3.8689 0.3803 -9.3795 -1.1118 10.4913 2.5609 3.8689 0.3803 -141.6502 11.2508 3.2143 17.4177 26.3143 20.4766 1.8419 3.4431 -0.4664 0.5342 -4289.9529 -143.2955 -469.8177 219.9279 -38.3639 138.5538 -4.9337 -96.8148 -1.8249 -693.6526 -628.2265 -113.0408 5.6174 -37.5495 37.7790 0 -537.9339989 5.919E-9 8.992E-6 -6.9733992,-0.8266079,7.8000071,1.9039324,2.8764647,0.2827221 C01 [X(C10H12O2)] -0.554403 0.2613812 -0.1640121 @ -0.000008948 0.000010868 0.000020654 -0.000022454 -0.000000935 0.000007534 -0.000010495 0.000013971 -0.000026030 0.000012134 -0.000035856 -0.000016039 0.000028361 0.000000493 -0.000003966 -0.000003739 0.000002396 -0.000006671 0.000007758 -0.000008195 0.000017051 0.000005640 0.000006492 -0.000005726 -0.000001098 0.000001969 -0.000009073 -0.000006230 -0.000000952 0.000000778 -0.000002424 -0.000005658 -0.000001365 0.000000006 0.000006153 0.000005293 0.000001430 -0.000001186 0.000001197 0.000003705 0.000004027 -0.000002303 0.000000758 0.000007592 0.000000947 -0.000001359 -0.000002086 -0.000000700 -0.000004604 -0.000000809 0.000009445 -0.000003049 0.000000104 -0.000000640 0.000002495 0.000002707 0.000000955 0.000005396 -0.000002898 0.000000387 -0.000001818 -0.000002080 0.000002834 0.000000853 0.000000432 0.000002213 -0.000002552 0.000002567 0.000001343 0.000000236 0.000000885 0.000001881 152.1058 AuxInfo=1/0/N:12,10,11,8,9,6,5,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000094247 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,5,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19813.inp" -scrdir="/scratch/" chk=000094247-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000117 0.000028 0.100637 0.035308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.314846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.9328480644 144 336 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,6,5,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.763112 0.000000 1.512009 2.395926 0.000000 1.513658 3.360519 1.495684 0.000000 2.542032 1.467058 1.513005 2.620919 0.000000 4.956464 1.464483 3.726802 4.697571 2.430208 0.000000 6.190037 2.438504 4.829224 5.679665 3.762628 1.519043 0.000000 6.352459 2.764099 4.919082 5.558340 4.223408 2.558630 1.414910 0.000000 7.457510 3.756051 6.140397 7.043690 4.952681 2.535827 1.417947 2.444232 0.000000 7.714297 4.174863 6.271351 6.837233 5.636481 3.854204 2.452564 1.414279 2.819506 0.000000 8.646341 4.888985 7.268725 8.090354 6.201604 3.840047 2.457166 2.826656 1.412109 2.443585 0.000000 8.762987 5.061083 7.329032 8.005340 6.492256 4.360037 2.841326 2.453874 2.449372 1.413416 1.414923 0.000000 2.202513 2.722300 1.097160 2.239506 2.218435 4.070584 5.005415 4.977995 6.304891 6.252650 7.353393 7.335389 0.000000 2.210034 3.484257 2.243809 1.097221 2.831742 4.648316 5.605455 5.515564 6.928196 6.771929 7.963569 7.900063 3.166069 0.000000 2.210375 4.111791 2.248171 1.096291 3.572077 5.526268 6.349486 6.018052 7.751441 7.194242 8.695618 8.456250 2.562074 1.860497 0.000000 2.940492 2.127112 2.164154 3.471296 1.112537 2.656176 4.081213 4.775352 5.081316 6.163025 6.403183 6.867390 2.573593 3.800441 4.386094 0.000000 2.690102 2.134535 2.164459 2.730443 1.111591 2.752961 4.120571 4.659274 5.227768 6.053927 6.500785 6.855218 3.121753 2.533737 3.803747 1.802029 0.000000 5.188075 2.119296 4.033228 5.226914 2.699217 1.113534 2.173336 3.351302 2.771214 4.542103 4.134139 4.860782 4.245898 5.318357 6.076856 2.443272 3.156248 0.000000 5.075458 2.116413 4.072358 4.830484 2.660601 1.114848 2.171781 3.218557 2.911191 4.436856 4.219082 4.843862 4.658521 4.550308 5.762642 2.954771 2.508983 1.795213 0.000000 5.585086 2.357743 4.158802 4.661397 3.745765 2.753232 2.165141 1.093401 3.429382 2.188373 3.919955 3.449773 4.197941 4.677112 5.019441 4.461080 4.234660 3.624389 3.418374 0.000000 7.647998 4.142476 6.437642 7.424530 5.106128 2.735706 2.183647 3.440758 1.097974 3.917453 2.175039 3.441381 6.660694 7.296424 8.229450 5.043607 5.298930 2.638326 2.908230 4.336440 0.000000 8.077372 4.793286 6.647641 7.061482 6.231200 4.732611 3.442642 2.176079 3.915582 1.096089 3.438127 2.178462 6.562195 7.019182 7.262514 6.851892 6.672571 5.470534 5.321527 2.519837 5.013527 0.000000 9.609485 5.871558 8.257823 9.116878 7.120990 4.710830 3.447572 3.922563 2.175877 3.438702 1.095923 2.181229 8.347577 8.971266 9.754957 7.231520 7.381232 4.859678 4.995302 5.015827 2.499331 4.346673 0.000000 9.794854 6.124774 8.351499 8.981734 7.566898 5.455818 3.937137 3.447453 3.442860 2.182114 2.181987 1.095811 8.319064 8.869943 9.372733 7.952261 7.929962 5.935643 5.916836 4.358343 4.346031 2.513453 2.514970 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,8,9,6,5,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24OOCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.0894917 0.3376668 0.3099034 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= 4656 NPrTT= 23724 LenC2= 4252 LenP2D= 14560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.787519616954 -537.836034340364 -0.048514723410 -537.917838500187 -0.081804159824 -537.926260584514 -0.008422084327 -537.933488868904 -0.007228284390 -537.934045030361 -0.000556161458 -537.934050469921 -0.000005439560 -537.934053827469 -0.000003357548 -537.934009798760 0.000044028709 -537.934009868072 -0.000000069311 -537.934009913812 -0.000000045741 -537.934009949895 -0.000000036083 -537.934009954441 -0.000000004546 -537.934009954523 -0.000000000082 -537.934009954533 -0.000000000010 -537.934009954546 -0.000000000013 -537.934009955 16 5.352690019296e+02 -2.522294427737e+03 8.151585677886e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033415. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.11D+02 6.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 6.59D+01 1.58D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.70D-01 7.17D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.06D-04 1.15D-03. 43 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.89D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.30D-12 1.16D-07. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 3.49D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.036 0.238 113.124 -3.202 0.304 64.723 238.717 4.750 221.308 -6.020 -0.240 101.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708S Thu Oct 5 02:33:59 2017 -18.77794 -18.77433 -9.96114 -9.95654 -9.95560 -9.95249 -9.91662 -9.90630 -9.90599 -9.90408 -9.90376 -9.89932 -0.96592 -0.94414 -0.77626 -0.70862 -0.67340 -0.66653 -0.61007 -0.59974 -0.54785 -0.53594 -0.52384 -0.46568 -0.45838 -0.44401 -0.43035 -0.41784 -0.40436 -0.38735 -0.37879 -0.37021 -0.36824 -0.34330 -0.33418 -0.31593 -0.30369 -0.29973 -0.28137 -0.27450 -0.22694 -0.22190 -0.21867 -0.21127 -0.03772 -0.03353 0.00829 0.03038 0.07580 0.09036 0.09330 0.09743 0.10404 0.10673 0.12024 0.13371 0.14377 0.14751 0.15757 0.16248 0.17287 0.17846 0.18857 0.19281 0.21243 0.22416 0.23344 0.24812 0.25447 0.26923 0.27822 0.28478 0.28762 0.29972 0.31223 0.31967 0.32882 0.33835 0.34521 0.35050 0.35982 0.36639 0.37023 0.37852 0.39041 0.40539 0.40835 0.41380 0.41587 0.42468 0.43758 0.44337 0.46564 0.48224 0.49700 0.50231 0.55172 0.60851 0.61564 0.63018 0.66038 0.66759 0.71497 0.74168 0.77230 0.78509 0.83906 0.85822 0.86876 0.90014 0.90708 0.91413 0.93482 0.96049 0.97078 1.01114 1.01937 1.03261 1.05674 1.08565 1.11392 1.11677 1.14829 1.17118 1.20360 1.25380 1.27741 1.33400 1.33606 1.48439 1.59243 1.75686 22.31216 22.41344 22.52334 22.54581 22.55724 22.58161 22.61545 22.65393 22.68101 22.77688 41.46872 41.52709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.303447 -0.291512 -0.041653 -0.347982 -0.271760 -0.343781 0.383725 -0.405942 -0.383728 -0.216004 -0.224927 -0.241236 0.247733 0.220528 0.225517 0.202215 0.203633 0.207988 0.204873 0.272845 0.225826 0.224655 0.225119 0.227317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.303447 -0.291512 0.206079 0.098064 0.134087 0.069079 0.383725 -0.133097 -0.157902 0.008651 0.000192 -0.013919 0.00000 5.82278696e-01 -1.08156961e-01 2.27992271e-01 1.48036073e+02 2.37786484e-01 1.13123685e+02 -3.20153144e+00 3.03951360e-01 6.47228456e+01 -1.5608 0.0006 0.0007 0.0009 5.2019 6.8990 20.0007 35.6176 68.2718 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 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 19.2491 35.6128 68.2245 76.2450 106.5175 188.7812 215.2184 254.1417 349.0962 400.8505 402.3962 460.0642 480.3160 592.2085 616.4067 702.2587 738.1932 746.0511 794.1339 808.0954 857.1307 892.2143 909.8762 931.9405 969.3276 979.8791 989.5853 995.2132 1016.8861 1026.9468 1029.3188 1056.7526 1086.3763 1099.2354 1111.7794 1140.4854 1171.5516 1185.1652 1200.1848 1206.4188 1216.9144 1237.2594 1303.8338 1333.7337 1369.7092 1391.1361 1421.0574 1439.7630 1466.1031 1475.9065 1485.5849 1486.9848 1595.5155 1619.0727 2903.7717 2934.2626 2946.3805 2987.5294 3069.1518 3110.4539 3114.3624 3126.0077 3140.1819 3158.5452 3175.7775 3178.3797 3.0583 4.7895 4.3616 3.2043 3.6034 3.8851 3.6243 5.1756 3.9988 2.4588 2.8143 2.9200 4.5285 5.3152 6.4102 2.3453 1.3863 6.7003 4.2505 4.2691 1.2505 1.1920 1.3124 6.1159 1.7549 1.3765 6.1707 1.3543 1.6942 2.2117 1.4665 4.9450 1.7683 1.3617 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