Gaussian 09 GINC-KIMIK2029 CBGUSER 000229406 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;;s2s4s5;s3;s3;s5;s5;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2568.inp" -scrdir="/scratch/" chk=000229406.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 000229406 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 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 3 3 3 3 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 4 26 6 4 7 8 11 6 12 6 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 1.4242 0.9914 1.209 1.5528 1.5305 1.53 1.119 1.5409 1.1147 1.5283 1.531 1.5281 1.1187 1.1001 1.0945 1.095 1.097 1.0956 1.0975 1.0989 1.0959 1.0965 1.0956 1.1004 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 4 4 4 4 7 7 8 1 1 1 3 3 6 6 6 6 9 9 10 2 2 4 3 3 3 14 14 15 3 3 3 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 7 8 11 8 11 11 3 6 12 6 12 12 9 10 13 10 13 13 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 109.9728 109.1795 111.3278 107.8424 111.0069 108.7397 108.655 112.0566 108.7599 102.4166 110.6626 111.0383 111.6432 107.7546 109.9697 109.5707 111.8926 108.8905 108.7341 119.659 124.1407 116.1972 110.7075 111.9949 111.5442 107.2371 107.4597 107.6738 112.1566 111.2329 111.4058 107.5236 107.2498 107.0102 111.4439 112.1199 110.9845 107.4822 107.0492 107.5156 111.6815 111.0989 111.489 107.0204 107.7975 107.5309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 26 26 26 7 7 7 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 1 1 3 3 12 12 9 9 10 10 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 6 12 1 6 12 1 6 12 1 6 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 5 2 5 2 5 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -75.8816 46.7821 165.0521 -65.6852 172.7371 48.1689 57.2209 -64.3568 171.0749 176.326 54.7482 -69.82 53.8886 -65.7382 173.4985 -69.2088 171.1644 50.4011 171.3127 51.6858 -69.0775 53.2639 173.728 -66.9702 175.1157 -64.4202 54.8816 -65.355 55.109 174.4108 -28.4845 150.9003 95.016 -85.5992 -140.761 38.6238 86.6254 -92.7287 -35.5769 145.069 -155.0396 25.6063 -61.5779 58.9559 179.2113 59.429 179.9628 -59.7819 179.6511 -59.8152 60.4402 -65.6843 53.7243 173.6507 174.6008 -65.9906 53.9358 54.2875 173.6961 -66.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4136 LenP2D= 14433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.46D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00203 0.00261 0.00356 0.00365 0.00454 0.00522 0.01407 0.02563 0.03637 0.04348 0.04620 0.04696 0.05097 0.05201 0.05417 0.05449 0.05498 0.05517 0.05533 0.05628 0.05655 0.05684 0.05708 0.05816 0.07966 0.14798 0.15059 0.15291 0.15909 0.15949 0.15985 0.16001 0.16007 0.16031 0.16063 0.16090 0.16195 0.16397 0.16622 0.17021 0.17496 0.17659 0.19091 0.19788 0.22857 0.25059 0.26835 0.28372 0.29209 0.29519 0.29851 0.30853 0.31712 0.31766 0.31948 0.33465 0.33670 0.33725 0.33833 0.33912 0.34026 0.34052 0.34146 0.34169 0.34204 0.34233 0.34298 0.34796 0.46321 0.49076 0.71717 RFO step: Lambda=-1.96067554D-08. 1 2 0.00135365 0.00000089 0.00000053 0.00000005 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 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.74891 1.89075 2.39278 2.96573 2.92049 2.92057 2.09872 2.89952 2.10057 2.88924 2.93835 2.93122 2.09269 2.08650 2.09069 2.08906 2.08969 2.08807 2.08663 2.08614 2.08877 2.08764 2.08856 2.08618 2.08761 1.85368 1.90381 1.94204 1.87516 1.94073 1.89461 1.90576 1.93284 1.92154 1.88743 1.94857 1.88346 1.88801 1.89625 1.92710 1.89730 1.93674 1.89752 1.90824 2.07241 2.12520 2.08544 1.91673 1.94612 1.93239 1.88579 1.89502 1.88635 1.96179 1.92486 1.91881 1.88430 1.88442 1.88760 1.91964 1.95235 1.91840 1.88848 1.89660 1.88714 1.95061 1.91973 1.92091 1.88894 1.88696 1.89541 -1.97336 0.19008 2.24949 -1.12648 3.00883 0.93628 1.02093 -1.12695 3.08368 3.10617 0.95829 -1.11426 1.01152 -1.07823 3.10404 -1.13667 3.05677 0.95585 3.04973 0.95998 -1.14094 1.02395 3.12760 -1.07566 -3.13313 -1.02948 1.05044 -1.04297 1.06068 3.14060 -0.18481 2.93945 1.96948 -1.18945 -2.24386 0.88040 1.12129 -2.00243 -1.00642 2.15305 -3.09967 0.05980 -1.05502 1.04408 3.14066 1.06680 -3.11729 -1.02071 -3.11711 -1.01801 1.07856 -1.09466 1.00395 3.09162 3.08489 -1.09970 0.98798 0.99199 3.09060 -1.10492 -0.00005 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 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 0.00000 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00008 -0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00004 0.00009 0.00003 0.00002 -0.00010 -0.00018 0.00014 -0.00003 0.00001 -0.00004 0.00010 -0.00003 0.00005 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00009 0.00005 0.00001 0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00004 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00045 -0.00045 -0.00053 0.00033 0.00037 0.00046 0.00041 0.00044 0.00053 0.00036 0.00040 0.00049 0.00011 0.00011 0.00013 0.00008 0.00009 0.00010 0.00005 0.00006 0.00007 0.00024 0.00023 0.00025 0.00028 0.00027 0.00029 0.00031 0.00030 0.00032 0.00022 -0.00007 0.00021 -0.00008 0.00018 -0.00010 0.00108 0.00137 0.00110 0.00139 0.00091 0.00121 -0.00009 -0.00005 -0.00005 -0.00003 0.00001 0.00001 0.00006 0.00011 0.00011 -0.00018 -0.00022 -0.00018 -0.00005 -0.00009 -0.00005 -0.00006 -0.00011 -0.00006 -0.00013 0.00000 0.00003 0.00012 0.00000 -0.00002 0.00002 0.00007 0.00000 0.00000 0.00009 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00005 -0.00023 0.00015 0.00010 -0.00006 0.00002 0.00003 0.00001 -0.00011 0.00010 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00004 0.00003 0.00002 -0.00003 -0.00004 -0.00017 0.00004 0.00006 0.00006 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00030 0.00029 0.00025 0.00029 0.00028 0.00024 0.00033 0.00031 0.00028 0.00013 0.00011 0.00010 0.00013 0.00012 0.00011 0.00012 0.00011 0.00010 0.00022 0.00025 0.00020 0.00022 0.00025 0.00019 0.00020 0.00023 0.00018 0.00015 0.00003 0.00017 0.00005 0.00016 0.00004 0.00030 0.00043 0.00044 0.00056 0.00025 0.00038 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00017 0.00016 0.00016 0.00040 0.00040 0.00040 0.00039 0.00039 0.00039 -0.00014 -0.00002 0.00007 0.00004 -0.00003 -0.00003 0.00002 0.00006 0.00003 -0.00002 0.00012 -0.00010 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00006 0.00002 -0.00001 -0.00005 -0.00041 0.00029 0.00007 -0.00006 -0.00002 0.00012 -0.00002 -0.00006 0.00007 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00004 0.00003 0.00001 -0.00006 -0.00016 0.00007 0.00002 0.00008 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00050 -0.00049 -0.00053 0.00064 0.00066 0.00071 0.00070 0.00072 0.00077 0.00069 0.00071 0.00077 0.00023 0.00023 0.00023 0.00021 0.00020 0.00021 0.00017 0.00016 0.00017 0.00046 0.00049 0.00045 0.00050 0.00052 0.00048 0.00051 0.00053 0.00049 0.00037 -0.00004 0.00038 -0.00004 0.00035 -0.00007 0.00138 0.00180 0.00153 0.00196 0.00116 0.00159 -0.00011 -0.00007 -0.00003 -0.00006 -0.00002 0.00002 0.00005 0.00008 0.00013 -0.00001 -0.00006 -0.00001 0.00035 0.00031 0.00035 0.00033 0.00028 0.00033 2.74878 1.89074 2.39285 2.96577 2.92047 2.92054 2.09874 2.89958 2.10061 2.88922 2.93847 2.93112 2.09266 2.08650 2.09069 2.08905 2.08969 2.08807 2.08664 2.08614 2.08877 2.08765 2.08857 2.08618 2.08761 1.85363 1.90382 1.94202 1.87512 1.94078 1.89458 1.90579 1.93285 1.92150 1.88749 1.94860 1.88345 1.88796 1.89584 1.92739 1.89738 1.93669 1.89750 1.90837 2.07239 2.12514 2.08551 1.91674 1.94611 1.93235 1.88580 1.89504 1.88637 1.96175 1.92487 1.91885 1.88433 1.88443 1.88754 1.91947 1.95241 1.91843 1.88856 1.89660 1.88713 1.95059 1.91972 1.92093 1.88892 1.88696 1.89544 -1.97386 0.18959 2.24895 -1.12584 3.00948 0.93699 1.02162 -1.12623 3.08445 3.10686 0.95900 -1.11350 1.01175 -1.07800 3.10427 -1.13646 3.05697 0.95606 3.04990 0.96015 -1.14077 1.02442 3.12809 -1.07521 -3.13264 -1.02896 1.05092 -1.04246 1.06121 3.14109 -0.18444 2.93940 1.96986 -1.18948 -2.24352 0.88033 1.12266 -2.00063 -1.00489 2.15500 -3.09851 0.06139 -1.05512 1.04401 3.14063 1.06674 -3.11731 -1.02069 -3.11706 -1.01793 1.07869 -1.09467 1.00389 3.09161 3.08524 -1.09939 0.98833 0.99232 3.09088 -1.10459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.004781 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.823505e-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 2 3 3 3 3 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 4 26 6 4 7 8 11 6 12 6 9 10 13 14 15 16 17 18 19 20 21 22 23 24 25 1.4547 1.0005 1.2662 1.5694 1.5455 1.5455 1.1106 1.5344 1.1116 1.5289 1.5549 1.5511 1.1074 1.1041 1.1063 1.1055 1.1058 1.105 1.1042 1.1039 1.1053 1.1047 1.1052 1.104 1.1047 -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 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 A42 A43 A44 A45 A46 4 4 4 4 7 7 8 1 1 1 3 3 6 6 6 6 9 9 10 2 2 4 3 3 3 14 14 15 3 3 3 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 7 8 11 8 11 11 3 6 12 6 12 12 9 10 13 10 13 13 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 106.2081 109.0802 111.2705 107.4386 111.1954 108.553 109.1922 110.7434 110.096 108.142 111.645 107.9144 108.1749 108.6474 110.4147 108.7076 110.9672 108.72 109.3344 118.7402 121.7653 119.4868 109.8207 111.5045 110.7178 108.048 108.5767 108.0797 112.4024 110.2863 109.9397 107.9622 107.9691 108.1518 109.9872 111.8612 109.9164 108.2018 108.667 108.1251 111.7618 109.9924 110.06 108.2281 108.115 108.5992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 26 7 7 7 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 1 1 3 3 12 12 9 9 10 10 13 13 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 6 12 1 6 12 1 6 12 1 6 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 5 2 5 2 5 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -113.0652 10.891 128.8861 -64.5426 172.3931 53.6447 58.4948 -64.5694 176.6821 177.9702 54.9059 -63.8426 57.9559 -61.778 177.8481 -65.1263 175.1398 54.7659 174.7368 55.0029 -65.371 58.6682 179.1985 -61.6307 -179.5154 -58.9851 60.1857 -59.7577 60.7725 179.9434 -10.589 168.4178 112.8429 -68.1503 -128.5638 50.443 64.245 -114.7308 -57.6636 123.3606 -177.5979 3.4263 -60.448 59.8215 179.9464 61.1233 -178.6073 -58.4824 -178.5972 -58.3278 61.7971 -62.7191 57.5219 177.1368 176.751 -63.008 56.6069 56.837 177.0781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;;s2s4s5;s3;s3;s5;s5;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679024 0.000000 2.469854 3.271392 0.000000 1.424175 2.383250 1.552755 0.000000 3.752177 2.423109 3.364899 2.605639 0.000000 2.411264 1.209022 2.544406 1.540906 1.528302 0.000000 2.995091 4.634774 1.530477 2.512942 4.633096 3.880650 0.000000 2.954205 3.253952 1.529972 2.545573 4.130655 3.060966 2.522301 0.000000 4.234105 3.178749 4.510884 3.374563 1.531050 2.471211 5.569845 5.409781 0.000000 4.910330 2.858707 4.272954 3.832202 1.528117 2.503208 5.693063 4.638840 2.534560 0.000000 3.404432 3.604871 1.119025 2.174408 3.022371 2.718645 2.166799 2.165251 4.310251 3.771294 0.000000 1.988370 3.219904 2.212790 1.114732 2.762910 2.209996 2.682647 3.512891 3.152790 4.211355 2.592917 0.000000 4.013237 3.269454 3.059259 2.658488 1.118689 2.175446 4.145736 4.088123 2.169016 2.164417 2.448396 2.590775 0.000000 2.626330 4.775273 2.177933 2.708114 5.172190 4.185508 1.100139 2.854171 5.954580 6.308008 3.087352 2.891713 4.856004 0.000000 3.463685 5.132244 2.189751 2.821812 4.665722 4.193731 1.094495 3.482649 5.422507 5.856844 2.471626 2.544597 4.009676 1.766872 0.000000 3.951447 5.397644 2.184576 3.481877 5.414537 4.714717 1.095049 2.716348 6.484908 6.304618 2.577456 3.740193 4.854591 1.769843 1.767708 0.000000 3.225206 2.595564 2.193212 2.767426 3.741517 2.687550 3.489699 1.096996 5.070608 3.961638 2.560369 3.833522 3.930703 3.824843 4.349133 3.765546 0.000000 3.992380 4.233602 2.180638 3.504130 4.877968 4.007887 2.819895 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0.00146 -0.00195 -0.00079 0.00308 -0.00061 0.00404 0.00664 -0.02103 0.00208 -0.00018 0.00057 -0.00031 0.00065 0.00083 -0.00003 0.00009 0.00028 0.00004 -0.00013 0.00667 0.00386 -0.01454 -0.00581 -0.03059 0.00763 -0.00515 0.03081 0.05202 -0.05976 0.03191 0.01080 0.09185 -0.06060 -0.01318 0.01820 0.03331 -0.00108 0.00332 0.00375 -0.01344 -0.03370 0.02503 -0.00788 -0.02476 -0.00929 -0.02333 0.07652 -0.06419 -0.04555 0.02610 -0.82240 0.36367 0.05006 0.01267 0.65196 0.42795 -0.45616 0.05385 -0.14224 -0.45983 -0.45004 0.20116 0.15701 -0.18767 -0.09702 0.13281 0.06781 -0.35771 -0.13553 0.49004 0.11321 0.09887 -0.29434 -0.41458 0.11726 -0.01326 0.14879 -0.04729 0.07219 0.61678 -0.15112 -0.11944 -0.14894 0.25990 -0.25391 0.27369 0.04360 0.48570 0.05866 -0.05752 -0.01586 -0.07477 -0.11553 0.13444 0.09869 0.45000 0.08892 0.66237 0.02347 -0.04782 0.46249 0.20216 -0.20506 -0.73263 0.07382 -1.04497 0.78208 -1.04370 -0.02559 -1.09333 0.31652 -0.55766 -0.02401 0.06785 0.30512 -0.32988 0.25624 0.29027 -0.29108 -0.08019 0.30616 0.41968 -0.47735 -0.47320 0.23221 -0.02154 -0.13633 -0.22250 -0.05621 0.32268 0.20793 -0.01483 0.01148 0.01414 -0.03782 0.01907 0.00577 0.00965 -0.01305 -0.01519 0.00488 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85953 0.94126 0.90304 1.28707 0.98686 1.19033 0.49750 0.20488 0.43318 1.13245 0.85920 0.97365 0.84053 1.30360 1.11060 0.99300 0.41979 0.19418 0.34654 1.17434 0.81415 0.72775 0.53512 0.87072 0.88378 0.85938 0.05856 0.06640 0.04350 1.17441 0.81398 0.74199 0.59041 0.85889 0.82478 0.88396 0.05385 0.09913 0.15502 1.17428 0.81412 0.72593 0.56746 0.87774 0.89286 0.87003 0.06636 0.14186 0.03436 1.17462 0.81367 0.79369 0.36747 0.92381 0.87868 0.66468 0.05821 0.03237 0.13673 1.17422 0.81429 0.72608 0.68894 0.87805 0.91989 0.92452 0.15798 0.22612 0.21221 1.17420 0.81432 0.72330 0.69343 0.93157 0.89403 0.90394 0.23603 0.16959 0.21689 1.17422 0.81430 0.72664 0.68790 0.90972 0.93634 0.87511 0.21479 0.23520 0.13680 1.17421 0.81432 0.72504 0.69194 0.89830 0.93575 0.89048 0.19609 0.22006 0.16827 0.51303 0.28763 0.51233 0.25451 0.51124 0.27241 0.50885 0.24521 0.51634 0.27106 0.51480 0.26755 0.51478 0.23649 0.51403 0.25986 0.51248 0.26772 0.51101 0.25144 0.51465 0.25718 0.51308 0.25619 0.51476 0.26594 0.50858 0.24880 0.51419 0.26705 0.47917 0.16403 0.5209 2.4796 1.3058 2.8504 -62.2176 -63.4241 -65.1837 3.0335 -4.1521 -1.4452 1.3909 0.1844 -1.5752 3.0335 -4.1521 -1.4452 15.6053 -27.2407 2.9234 -4.0577 -5.8784 2.8329 7.4100 -4.5097 -4.6649 1.5612 -1519.5776 -382.5560 -470.2675 -15.3876 48.6093 -7.1460 14.6164 51.0743 2.9047 -310.7174 -337.6269 -142.2747 2.9563 25.1785 -18.3699 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;;s2s4s5;s3;s3;s5;s5;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665081 0.000000 2.489216 3.468084 0.000000 1.454662 2.413689 1.569394 0.000000 3.868539 2.445234 3.266027 2.645996 0.000000 2.450325 1.266203 2.567817 1.534361 1.528921 0.000000 2.997137 4.786280 1.545459 2.537154 4.608062 3.907558 0.000000 2.979028 3.547209 1.545498 2.571257 3.950071 3.100424 2.550321 0.000000 4.657705 3.033420 4.624924 3.651946 1.554909 2.505117 5.827353 5.398884 0.000000 4.879956 3.014428 3.927091 3.743584 1.551133 2.529441 5.406776 4.114555 2.559267 0.000000 3.420260 3.826131 1.110593 2.177404 2.871577 2.740617 2.171198 2.179561 4.298781 3.401771 0.000000 2.087726 3.163787 2.184446 1.111576 2.834166 2.157280 2.694426 3.513552 3.543500 4.193556 2.507872 0.000000 4.064820 3.319867 2.966688 2.655826 1.107404 2.156397 4.107537 3.957607 2.179302 2.183980 2.314539 2.562572 0.000000 2.628785 4.879696 2.182828 2.750051 5.197844 4.217313 1.104129 2.835438 6.323611 6.056912 3.087564 2.990564 4.860239 0.000000 3.418901 5.205339 2.205899 2.808365 4.686415 4.187977 1.106346 3.520040 5.727948 5.680953 2.497024 2.502099 4.012523 1.788856 0.000000 3.985643 5.612564 2.195297 3.512026 5.313354 4.745614 1.105481 2.766394 6.641257 5.891747 2.552253 3.733433 4.746613 1.794125 1.790310 0.000000 3.341435 3.014798 2.216768 2.839324 3.516973 2.776428 3.527998 1.105819 4.955007 3.365151 2.550204 3.860671 3.770895 3.847865 4.390482 3.797086 0.000000 3.993248 4.595269 2.189446 3.533257 4.716100 4.089188 2.792561 1.104961 6.232434 4.688637 2.524628 4.351412 4.574064 3.202834 3.790415 2.551317 1.788129 0.000000 2.653144 3.686568 2.184440 2.825020 4.651205 3.510009 2.796588 1.104197 5.974394 4.933659 3.096145 3.807970 4.766873 2.632658 3.832442 3.095094 1.787590 1.788964 0.000000 4.863160 2.785147 5.185257 4.103317 2.193144 2.748486 6.473458 5.727205 1.103940 2.812385 5.002872 4.185275 3.096007 6.850816 6.496365 7.310758 5.142805 6.628006 6.187777 0.000000 4.449994 3.366933 4.727385 3.560323 2.217979 2.772291 5.712011 5.710861 1.105329 3.532600 4.516233 3.168779 2.532540 6.125660 5.457341 6.623203 5.449113 6.591218 6.183461 1.789621 0.000000 5.679399 4.052291 5.339701 4.560480 2.192825 3.470392 6.516723 6.139560 1.104732 2.790240 4.816675 4.367652 2.525458 7.130484 6.338821 7.244699 5.667814 6.863154 6.828680 1.794379 1.789394 0.000000 4.858653 3.361443 3.482322 3.730354 2.213302 2.824806 4.952073 3.422423 3.531919 1.105220 2.914753 4.325952 2.527740 5.650413 5.369152 5.264313 2.659109 3.812682 4.345875 3.841446 4.397958 3.797413 0.000000 5.059757 2.745677 4.537403 4.168699 2.189899 2.755690 6.068047 4.478447 2.827045 1.103961 4.221544 4.747823 3.098628 6.576886 6.437450 6.599592 3.565288 5.139062 5.135885 2.630660 3.845182 3.173301 1.789846 0.000000 5.868118 4.030031 4.764890 4.643026 2.191331 3.488305 6.163127 5.060965 2.776496 1.104718 4.057721 4.920261 2.543492 6.911591 6.317053 6.587002 4.356128 5.516835 5.950077 3.127820 3.796402 2.550439 1.789180 1.793622 0.000000 1.000543 2.043435 3.070042 1.982332 3.846001 2.322322 3.852055 3.200916 4.539251 4.697710 3.928323 2.764012 4.302645 3.511121 4.353608 4.769240 3.263465 4.281871 2.809694 4.518496 4.455286 5.609465 4.750891 4.658971 5.738481 0.000000 1.9083854 0.8142583 0.7484147 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4140 LenP2D= 14461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.46D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.964167107805 -464.078130014510 -0.113962906705 -464.220953656873 -0.142823642364 -463.796550902425 0.424402754448 -464.233550709755 -0.436999807330 -464.276449589541 -0.042898879786 -464.276861453830 -0.000411864289 -464.276907343352 -0.000045889522 -464.276908915060 -0.000001571707 -464.276895368737 0.000013546323 -464.276895581961 -0.000000213224 -464.276895555751 0.000000026210 -464.276895596642 -0.000000040890 -464.276895600243 -0.000000003602 -464.276895600329 -0.000000000085 -464.276895600338 -0.000000000009 -464.276895600337 0.000000000001 -464.276895600 17 4.624115618299e+02 -2.247292790085e+03 7.383851493054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04923078e-01 9.75541920e-01 5.13752482e-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 26 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018348213 -0.018370002 -0.012403729 0.016736445 -0.073593720 0.012013751 0.003955940 0.011105734 0.004063835 0.008424806 0.006565747 -0.006960869 -0.003344416 0.003511468 0.010908101 -0.018239954 0.078623275 -0.012635348 -0.005022354 0.000325893 -0.002329711 0.002276650 -0.004812128 0.003419116 0.004513733 0.000576911 -0.008497008 0.006703995 -0.003135104 0.003537838 -0.002365073 -0.003054424 -0.002338659 0.003617986 0.001238476 0.009280453 0.000490267 -0.005994841 -0.003378398 -0.000137662 -0.003285121 -0.001818549 0.001911340 0.006570895 -0.003684545 -0.003185895 0.001622784 0.006143365 0.004226214 -0.002302982 0.002241246 -0.002812540 0.003051241 0.004184033 -0.004132935 -0.002967085 -0.003008681 0.000929661 -0.004434994 0.000563580 -0.004139671 0.001348589 -0.004852988 0.003024355 0.004805090 0.001486102 -0.003317325 0.000374741 0.005591548 0.000165898 -0.002615279 -0.001637667 0.004237544 0.005204535 -0.000209077 0.003831203 -0.000359699 0.000322262 0.078623275 0.013697899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.287019032144 -464.287037089816 -0.000018057671 -464.287037006307 0.000000083509 -464.287037144354 -0.000000138047 -464.287037168282 -0.000000023928 -464.287037171416 -0.000000003134 -464.287037171515 -0.000000000098 -464.287037171536 -0.000000000022 -464.287037172 8 4.619086390194e+02 -2.237119831438e+03 7.335977019926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.774748 -18.750750 -9.996823 -9.958040 -9.927314 -9.915808 -9.899316 -9.897743 -9.882610 -9.881209 -0.973783 -0.919166 -0.744934 -0.724385 -0.645201 -0.628340 -0.615036 -0.565097 -0.514778 -0.488134 -0.460016 -0.433395 -0.412053 -0.403238 -0.396324 -0.379111 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15.954904 15.958202 15.957979 15.959608 15.956919 15.957004 15.956774 15.956822 2.534568 2.623475 1.454168 1.429733 1.561516 1.351089 1.343058 1.527533 1.430994 1.584250 1.278628 1.138157 1.372985 1.108274 1.107946 1.721763 1.161568 1.081188 1.240442 1.262228 1.068988 1.390971 1.225324 1.302681 1.529079 1.385579 1.271081 2.140425 2.217490 2.215791 2.065987 1.473822 1.240920 1.035487 1.098007 1.130751 1.104980 1.195271 1.344872 1.288868 1.101083 1.220761 1.414052 1.267989 1.200632 1.059360 1.152099 1.282722 1.260260 1.166461 1.250364 1.176982 1.268817 1.483841 1.318174 1.682728 1.450703 1.808663 1.455106 1.477661 1.534388 1.320734 1.627338 1.492143 1.445132 1.843402 1.906621 2.108828 2.453868 2.188658 2.531198 2.117033 2.438165 2.281229 2.403993 2.464476 1.982816 1.725005 2.120288 2.036605 2.142068 2.363581 2.355363 2.599071 2.901237 2.839222 2.867832 3.074544 2.727866 3.108237 3.030916 2.947485 2.945844 2.983605 2.889161 2.641515 2.641078 2.638087 2.678596 2.648596 2.691548 2.736718 2.613924 2.689179 2.635678 2.702893 2.599391 2.616492 2.768557 2.919389 5.013735 5.108982 57.419297 57.414100 57.406661 57.381584 57.395745 57.395222 57.384644 57.376181 105.848327 105.842301 4.619086390194D+02 PT2603.600S Fri Jan 5 13:47:58 2018 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 26 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.435945 -0.173536 -0.033702 -0.196418 -0.165005 0.156076 -0.722293 -0.757302 -0.711024 -0.714468 0.199348 0.233157 0.216341 0.245941 0.212599 0.217654 0.248738 0.226113 0.219791 0.237549 0.228177 0.230738 0.219299 0.242613 0.218758 0.356799 0.00000 -9.91581 -9.89932 -9.89774 -9.88261 -9.88121 -0.97378 -0.91917 -0.74493 -0.72438 -0.64520 -0.62834 -0.61504 -0.56510 -0.51478 -0.48813 -0.46002 -0.43340 -0.41205 -0.40324 -0.39632 -0.37911 -0.37232 -0.35235 -0.34493 -0.33725 -0.33124 -0.32898 -0.31121 -0.31051 -0.30387 -0.29627 -0.29155 -0.27643 -0.22163 -0.21438 -0.08083 0.05414 0.07448 0.09154 0.09480 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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 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 -18.77475 -18.75075 -9.99682 -9.95804 -9.92731 -9.91581 -9.89932 -9.89774 -9.88261 -9.88121 -0.97378 -0.91917 -0.74493 -0.72438 -0.64520 -0.62834 -0.61504 -0.56510 -0.51478 -0.48813 -0.46002 -0.43340 -0.41205 -0.40324 -0.39632 -0.37911 -0.37232 -0.35235 -0.34493 -0.33725 -0.33124 -0.32898 -0.31121 -0.31051 -0.30387 -0.29627 -0.29155 -0.27643 -0.22163 -0.21438 -0.08083 0.05414 0.07448 0.09154 0.09480 0.10653 0.11362 0.11838 0.12704 0.13461 0.14195 0.14450 0.15509 0.15831 0.16922 0.17412 0.18105 0.18380 0.18989 0.19442 0.20090 0.20527 0.21561 0.22744 0.24666 0.25770 0.27289 0.27937 0.29324 0.29888 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-0.12369 0.05537 0.20287 0.21454 -0.02613 0.00530 -0.00919 -0.04078 0.00944 -0.01431 -0.00651 -0.03304 -0.02406 0.01782 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85948 0.94264 0.91838 1.16424 0.98364 1.29577 0.43903 0.22216 0.50681 1.13254 0.85914 0.97498 0.87148 1.30347 1.07642 0.98555 0.43634 0.22183 0.36917 1.17438 0.81416 0.72851 0.54671 0.87235 0.88373 0.83987 0.06192 0.07736 0.04154 1.17443 0.81400 0.74060 0.59630 0.83863 0.82592 0.89155 0.04980 0.07981 0.14215 1.17431 0.81413 0.72529 0.58618 0.87235 0.89186 0.86306 0.07031 0.14175 0.03839 1.17471 0.81370 0.79544 0.38784 0.92891 0.85777 0.64100 0.03833 0.02719 0.16383 1.17425 0.81431 0.72486 0.69897 0.86818 0.91786 0.91889 0.14770 0.22945 0.20974 1.17424 0.81433 0.72348 0.70026 0.92324 0.89435 0.89181 0.23302 0.17298 0.19240 1.17426 0.81430 0.72567 0.70207 0.88328 0.93601 0.88105 0.18898 0.22922 0.16083 1.17425 0.81433 0.72530 0.70074 0.90357 0.93303 0.86654 0.21175 0.22041 0.14496 0.51734 0.28615 0.51133 0.26442 0.51619 0.26874 0.50693 0.24193 0.51170 0.28444 0.51069 0.27737 0.51270 0.26460 0.51071 0.27693 0.50703 0.25299 0.50771 0.25081 0.51049 0.26851 0.51003 0.26733 0.51109 0.26820 0.50740 0.25072 0.51013 0.26898 0.46966 0.16634 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 26 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.464486 -0.230914 -0.040545 -0.153197 -0.177621 0.171272 -0.704207 -0.720102 -0.695680 -0.694884 0.196503 0.224250 0.215070 0.251136 0.203856 0.211937 0.222695 0.212355 0.239983 0.241480 0.220995 0.222640 0.220707 0.241875 0.220883 0.363999 0.00000 5.33975830e-01 1.12493301e+00 5.11378041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3572 2.8593 1.2998 3.4216 -64.8116 -63.9249 -64.0812 1.6648 -3.1057 -2.0392 -0.5390 0.3476 0.1914 1.6648 -3.1057 -2.0392 27.0787 -25.3694 8.2230 -0.2948 0.1368 10.6759 8.1248 -5.1576 0.0614 0.6078 -1498.3384 -384.9339 -504.3617 -19.8902 67.4885 -6.4248 -11.7709 69.9961 -17.3950 -311.5830 -342.4275 -145.9472 -9.8974 35.2972 -16.0001 0 -464.2870372 8.008E-9 1.457E-5 -0.4007638,0.2584655,0.1422983,1.2377662,-2.3090314,-1.516129 C01 [X(C8H16O2)] 0.5339758 1.124933 0.511378 @ 0.000025159 0.000038619 0.000009243 0.000020334 -0.000018129 -0.000017195 -0.000010174 -0.000002850 0.000018740 -0.000033226 -0.000047288 -0.000029403 -0.000011106 0.000004840 0.000057696 -0.000015208 0.000029711 -0.000013643 0.000000623 0.000003823 0.000005211 0.000012910 -0.000005679 -0.000008017 0.000004198 -0.000006162 -0.000029242 0.000013315 0.000000228 -0.000008199 0.000003723 0.000002810 0.000005505 0.000000360 0.000010696 -0.000000891 0.000004840 -0.000005903 0.000004652 -0.000001415 0.000001736 0.000004092 0.000001276 0.000001054 0.000010126 0.000004278 -0.000007425 0.000010139 0.000000729 -0.000007766 -0.000009504 -0.000003857 -0.000014695 -0.000004894 -0.000001582 -0.000008008 -0.000002370 -0.000010006 0.000004680 0.000009618 0.000000073 0.000017552 0.000002817 0.000000370 0.000008013 0.000001457 -0.000000520 -0.000009131 0.000000324 0.000000311 -0.000004773 -0.000011092 -0.000000976 -0.000006104 0.000003383 -0.000004429 0.000020150 -0.000008553 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;;s2s4s5;s3;s3;s5;s5;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000229406 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;;s2s4s5;s3;s3;s5;s5;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3690.inp" -scrdir="/scratch/" chk=000229406-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 000229406 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 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| 0.000128 0.000047 0.099476 0.033725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.808761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.3264330516 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;;s2s4s5;s3;s3;s5;s5;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665080 0.000000 2.489216 3.468084 0.000000 1.454662 2.413690 1.569394 0.000000 3.868539 2.445234 3.266027 2.645996 0.000000 2.450325 1.266203 2.567816 1.534361 1.528922 0.000000 2.997138 4.786281 1.545460 2.537154 4.608062 3.907558 0.000000 2.979028 3.547210 1.545499 2.571258 3.950071 3.100425 2.550322 0.000000 4.657706 3.033420 4.624924 3.651947 1.554909 2.505118 5.827354 5.398884 0.000000 4.879956 3.014428 3.927091 3.743584 1.551133 2.529441 5.406776 4.114555 2.559267 0.000000 3.420260 3.826132 1.110593 2.177404 2.871577 2.740617 2.171198 2.179561 4.298781 3.401771 0.000000 2.087726 3.163786 2.184445 1.111575 2.834165 2.157279 2.694426 3.513552 3.543500 4.193555 2.507872 0.000000 4.064820 3.319867 2.966688 2.655826 1.107404 2.156397 4.107537 3.957607 2.179302 2.183981 2.314538 2.562572 0.000000 2.628786 4.879696 2.182829 2.750051 5.197843 4.217313 1.104128 2.835439 6.323611 6.056912 3.087563 2.990564 4.860238 0.000000 3.418901 5.205339 2.205900 2.808364 4.686414 4.187977 1.106346 3.520040 5.727948 5.680953 2.497023 2.502099 4.012522 1.788855 0.000000 3.985644 5.612564 2.195298 3.512025 5.313354 4.745614 1.105481 2.766394 6.641257 5.891747 2.552254 3.733433 4.746613 1.794124 1.790310 0.000000 3.341435 3.014798 2.216768 2.839323 3.516974 2.776429 3.527998 1.105819 4.955007 3.365151 2.550205 3.860670 3.770895 3.847865 4.390481 3.797086 0.000000 3.993249 4.595269 2.189446 3.533257 4.716101 4.089188 2.792562 1.104961 6.232435 4.688637 2.524629 4.351413 4.574064 3.202835 3.790415 2.551318 1.788129 0.000000 2.653145 3.686568 2.184441 2.825020 4.651206 3.510009 2.796589 1.104197 5.974394 4.933659 3.096146 3.807970 4.766874 2.632659 3.832442 3.095094 1.787590 1.788965 0.000000 4.863159 2.785146 5.185257 4.103317 2.193144 2.748485 6.473458 5.727205 1.103940 2.812385 5.002872 4.185274 3.096007 6.850815 6.496365 7.310758 5.142805 6.628006 6.187777 0.000000 4.449993 3.366933 4.727385 3.560323 2.217978 2.772291 5.712011 5.710861 1.105329 3.532600 4.516232 3.168778 2.532540 6.125659 5.457341 6.623202 5.449113 6.591219 6.183461 1.789621 0.000000 5.679400 4.052291 5.339701 4.560481 2.192825 3.470392 6.516723 6.139561 1.104732 2.790240 4.816675 4.367652 2.525459 7.130484 6.338821 7.244700 5.667814 6.863154 6.828680 1.794379 1.789394 0.000000 4.858653 3.361444 3.482322 3.730355 2.213303 2.824807 4.952073 3.422423 3.531920 1.105221 2.914754 4.325952 2.527740 5.650413 5.369152 5.264313 2.659110 3.812682 4.345876 3.841446 4.397958 3.797413 0.000000 5.059757 2.745678 4.537403 4.168700 2.189899 2.755691 6.068047 4.478447 2.827045 1.103960 4.221545 4.747823 3.098628 6.576887 6.437450 6.599592 3.565289 5.139062 5.135886 2.630660 3.845182 3.173301 1.789846 0.000000 5.868118 4.030031 4.764890 4.643026 2.191332 3.488305 6.163128 5.060966 2.776496 1.104718 4.057722 4.920261 2.543492 6.911591 6.317054 6.587003 4.356128 5.516835 5.950078 3.127820 3.796402 2.550439 1.789180 1.793622 0.000000 1.000542 2.043435 3.070042 1.982332 3.846001 2.322322 3.852055 3.200916 4.539252 4.697710 3.928323 2.764011 4.302645 3.511120 4.353608 4.769239 3.263465 4.281871 2.809694 4.518496 4.455287 5.609465 4.750891 4.658972 5.738481 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,10,3,5,4,6,1,2/E:(1,2)(3,4)/CRV:8.3,10.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;;s2s4s5;s3;s3;s5;s5;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9083851 0.8142583 0.7484147 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= 4278 NPrTT= 21168 LenC2= 4140 LenP2D= 14461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.46D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.983151052423 -464.090223818843 -0.107072766421 -464.202244931852 -0.112021113009 -463.462315369172 0.739929562681 -464.204135826928 -0.741820457756 -464.286767544365 -0.082631717437 -464.286787579157 -0.000020034792 -464.286949139638 -0.000161560481 -464.286960629068 -0.000011489430 -464.287005614361 -0.000044985293 -464.287005294673 0.000000319687 -464.287005839242 -0.000000544569 -464.287005877497 -0.000000038255 -464.287005892363 -0.000000014866 -464.287005892629 -0.000000000266 -464.287005892638 -0.000000000009 -464.287005892644 -0.000000000006 -464.287005893 17 4.619087786451e+02 -2.237119831928e+03 7.335976143389e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714856. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 9.40D+01 3.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.14D+01 5.90D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 2.08D-02 1.82D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 4.50D-06 2.21D-04. 32 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 2.96D-10 1.24D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 8.01D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.336 -0.083 85.234 1.660 2.508 86.155 149.867 -0.961 140.960 8.228 18.240 153.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT867.100S Fri Jan 5 13:51:46 2018 -18.77475 -18.75074 -9.99683 -9.95804 -9.92731 -9.91581 -9.89931 -9.89774 -9.88262 -9.88121 -0.97379 -0.91917 -0.74493 -0.72438 -0.64520 -0.62834 -0.61504 -0.56510 -0.51478 -0.48813 -0.46002 -0.43339 -0.41206 -0.40323 -0.39632 -0.37911 -0.37232 -0.35235 -0.34493 -0.33725 -0.33124 -0.32898 -0.31121 -0.31051 -0.30387 -0.29627 -0.29155 -0.27643 -0.22163 -0.21438 -0.08083 0.05414 0.07449 0.09153 0.09480 0.10652 0.11362 0.11840 0.12704 0.13460 0.14195 0.14450 0.15509 0.15832 0.16922 0.17412 0.18105 0.18380 0.18989 0.19441 0.20089 0.20526 0.21561 0.22744 0.24667 0.25770 0.27289 0.27937 0.29323 0.29887 0.31810 0.32349 0.32820 0.33634 0.34514 0.35590 0.37823 0.39512 0.40080 0.41758 0.42743 0.43867 0.46164 0.47505 0.49962 0.51414 0.53513 0.55041 0.58175 0.62297 0.66168 0.72423 0.75701 0.79554 0.81958 0.82706 0.88738 0.89950 0.93385 0.95244 0.97027 0.98324 1.00934 1.01037 1.04104 1.04880 1.05370 1.08565 1.09595 1.11659 1.12839 1.13932 1.15963 1.18353 1.19226 1.21618 1.24315 1.27638 1.33591 1.38451 1.69610 1.72878 22.40143 22.53020 22.57488 22.61337 22.62097 22.64448 22.65389 22.66152 41.52382 41.54867 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 26 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.464483 -0.230929 -0.040623 -0.153187 -0.177517 0.171274 -0.704133 -0.720211 -0.695715 -0.694841 0.196545 0.224255 0.215045 0.251130 0.203860 0.211935 0.222721 0.212397 0.240002 0.241450 0.220984 0.222640 0.220687 0.241849 0.220869 0.363994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.100488 -0.230929 0.155923 0.071068 0.037528 0.171274 -0.037208 -0.045091 -0.010641 -0.011436 0.00000 -4.97613751e-01 1.03707251e+00 6.99050024e-01 1.06335859e+02 -8.34452067e-02 8.52343298e+01 1.66019551e+00 2.50818237e+00 8.61545887e+01 -20.1560 -3.0353 -0.0010 -0.0010 -0.0010 7.3089 16.7722 58.9735 79.9723 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 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|A|A|A -11.2580 58.8458 79.9260 139.5476 188.5142 197.8563 208.5303 227.1365 235.2939 245.3031 266.3442 284.5774 332.6576 343.1026 395.7631 433.8801 469.2305 588.7750 624.7737 690.1271 819.8128 834.9768 880.2541 914.8299 923.9508 940.7600 961.6410 964.3018 981.8505 1057.6368 1080.8039 1091.8335 1116.3359 1134.3433 1174.3576 1182.5725 1221.3876 1254.5905 1296.6547 1315.8627 1327.0096 1333.4201 1371.5960 1373.3773 1373.9591 1392.8990 1393.6081 1461.4286 1462.5250 1470.5956 1475.4773 1477.3975 1479.1221 1490.3989 1493.5948 1603.5049 2953.8266 2969.1250 2977.4587 2983.2568 2984.0124 2985.1517 3003.9382 3068.8265 3073.8753 3079.4605 3083.0791 3087.0937 3091.4835 3092.3988 3098.1627 3408.1143 2.9983 3.0656 3.5552 3.7012 2.1017 1.0672 1.1534 1.7916 1.2556 1.9863 2.1744 2.2426 2.7185 5.6600 2.4653 2.6853 1.1470 2.9920 3.4146 3.0710 3.4527 3.3933 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