Gaussian 09 GINC-KIMIK2132 CBGUSER 000011003 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 143.0941032 0 1 AuxInfo=1/0/N:11,3,4,5,6,7,8,9,10,1,2/CRV:9.3,11.1/rA:28FO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11740.inp" -scrdir="/scratch/" chk=000011003.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000011003 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 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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 R26 R27 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 9 10 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 11 26 27 28 1.3594 1.23 1.5318 1.5303 1.0971 1.0973 1.5325 1.097 1.0971 1.5306 1.0967 1.0966 1.5288 1.097 1.097 1.519 1.0957 1.0962 1.5197 1.0959 1.0959 1.0936 1.0938 1.5067 1.0928 1.0927 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 1 1 1 7 7 24 2 2 8 10 10 10 26 26 27 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 11 11 26 27 28 27 28 28 113.5232 109.0287 108.884 109.2937 109.1569 106.7311 113.3855 109.0847 109.0324 109.2281 109.1033 106.7962 111.1979 109.34 109.5845 109.9028 109.5764 107.1503 112.2702 109.4535 109.4389 109.4472 109.5279 106.5374 111.5748 110.003 109.0937 109.4493 108.889 107.7435 113.8331 109.6249 109.5518 107.6712 107.6459 108.3568 109.2249 107.8979 108.1556 110.8738 111.713 108.8625 122.9292 120.9485 116.105 109.5938 109.5682 109.7347 110.22 108.7375 108.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 2 2 2 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 2 11 2 11 2 11 26 27 28 26 27 28 178.9169 -59.1258 57.1573 -58.9888 62.9685 179.2516 57.1034 179.0607 -64.6562 -178.6225 59.8379 -57.3285 59.4305 -62.1091 -179.2755 -56.9611 -178.5007 64.3329 -179.3554 -57.6061 58.803 58.7673 -179.4834 -63.0744 -57.6354 64.1139 -179.477 -178.5558 59.7767 -58.2065 -57.3452 -179.0127 63.0041 60.1454 -61.522 -179.5053 -179.6262 59.7211 -59.0589 58.6209 -62.0318 179.1882 -57.8353 -178.4879 62.732 61.3785 -179.8501 -58.23 -176.6342 -57.8628 63.7574 -59.0909 59.6805 -178.6993 -1.9355 179.5648 119.806 -58.6937 -123.5661 57.9342 122.6746 -116.2686 3.3373 -58.7937 62.2631 -178.131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4433 LenP2D= 14855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.67D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00344 0.00360 0.00364 0.00385 0.00494 0.00511 0.00678 0.02671 0.03469 0.03482 0.03499 0.03513 0.03594 0.03971 0.04622 0.04803 0.04808 0.04811 0.04819 0.05106 0.05153 0.05847 0.07195 0.07308 0.08337 0.08363 0.08370 0.08421 0.08498 0.09687 0.12222 0.12228 0.12233 0.12271 0.12451 0.13213 0.15560 0.15996 0.16020 0.16139 0.16430 0.21530 0.21829 0.21893 0.21915 0.21920 0.21971 0.22342 0.24455 0.25042 0.27999 0.29214 0.29227 0.29382 0.29494 0.29780 0.30435 0.31469 0.32090 0.33790 0.33988 0.34006 0.34011 0.34016 0.34020 0.34053 0.34057 0.34098 0.34144 0.34162 0.34301 0.34389 0.34432 0.34516 0.34623 0.37912 0.87200 RFO step: Lambda=-7.85618633D-07. 1 2 3 0.00171994 0.00000191 0.00000000 0.00000212 0.00000144 0.00000144 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 R26 R27 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 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.78028 2.38107 2.92025 2.91806 2.09733 2.09795 2.91817 2.09794 2.09874 2.91802 2.09260 2.09851 2.90911 2.09157 2.09172 2.88390 2.09872 2.09311 2.89554 2.10038 2.09968 2.08910 2.09137 2.88496 2.09083 2.09185 2.08009 1.97447 1.90483 1.90691 1.90710 1.91242 1.85424 1.96968 1.90370 1.90562 1.91393 1.91275 1.85457 1.96894 1.91518 1.90961 1.89912 1.90854 1.85921 1.96519 1.92004 1.91917 1.90574 1.90449 1.84527 1.98127 1.91741 1.91650 1.88186 1.90119 1.86152 1.99525 1.93080 1.93016 1.88361 1.88519 1.83073 1.90955 1.85367 1.85557 1.95849 1.95524 1.92554 2.12851 2.11992 2.03475 1.93082 1.92594 1.92404 1.86449 1.91106 1.90644 -3.14009 -1.00828 1.01141 -1.01298 1.11884 3.13853 1.00765 3.13947 -1.12403 3.13460 1.01402 -1.01995 1.00875 -1.11183 3.13740 -1.01623 -3.13680 1.11242 3.13526 -1.01795 1.00750 1.00920 3.13918 -1.11856 -1.02027 1.10971 3.13517 -3.11115 1.06362 -0.97846 -0.98151 -3.08992 1.15119 1.04278 -1.06563 -3.10771 -3.14125 1.01142 -1.00916 1.00389 -1.12662 3.13598 -1.00521 -3.13572 1.12688 1.10280 -3.12760 -0.95035 -3.05207 -0.99929 1.17796 -1.03836 1.01442 -3.09152 -0.00257 -3.13997 2.15355 -0.98386 -2.15905 0.98673 2.15422 -2.06943 0.03791 -0.99154 1.06800 -3.10785 0.00044 -0.00010 0.00005 0.00010 0.00004 0.00005 0.00009 0.00005 0.00005 0.00013 0.00001 0.00003 0.00013 0.00004 0.00003 -0.00001 -0.00002 0.00005 0.00008 -0.00005 0.00001 0.00005 0.00001 0.00012 0.00002 -0.00001 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00006 0.00003 0.00006 -0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00011 0.00003 0.00002 0.00004 0.00003 -0.00002 0.00005 0.00007 -0.00011 0.00005 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00006 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00005 0.00003 0.00082 0.00001 -0.00004 -0.00010 -0.00005 -0.00006 -0.00009 -0.00006 -0.00006 -0.00014 -0.00004 -0.00005 -0.00012 -0.00004 -0.00004 -0.00033 0.00004 -0.00009 -0.00018 -0.00001 0.00000 -0.00015 -0.00016 -0.00020 -0.00002 -0.00002 -0.00008 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00005 0.00001 0.00010 -0.00009 -0.00010 0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00009 -0.00023 -0.00037 -0.00039 0.00028 0.00027 0.00039 -0.00006 -0.00009 0.00016 0.00001 -0.00003 -0.00001 -0.00005 0.00004 0.00004 0.00010 0.00012 0.00011 0.00013 0.00015 0.00014 0.00012 0.00014 0.00013 -0.00028 -0.00026 -0.00026 -0.00028 -0.00026 -0.00026 -0.00030 -0.00029 -0.00028 -0.00016 -0.00016 -0.00018 -0.00016 -0.00016 -0.00018 -0.00017 -0.00017 -0.00019 0.00037 0.00020 0.00028 0.00036 0.00018 0.00026 0.00035 0.00017 0.00025 -0.00008 -0.00014 -0.00005 -0.00009 -0.00015 -0.00006 -0.00006 -0.00012 -0.00004 0.00017 -0.00028 0.00064 0.00032 -0.00013 0.00078 0.00021 -0.00023 0.00068 0.00093 -0.00044 0.00101 -0.00037 0.00091 -0.00046 -0.00067 -0.00075 -0.00072 0.00070 0.00062 0.00065 0.00077 -0.00009 0.00020 0.00036 0.00015 0.00019 0.00034 0.00018 0.00019 0.00050 0.00006 0.00011 0.00048 0.00016 0.00011 0.00006 -0.00007 0.00021 0.00034 -0.00011 0.00002 0.00018 0.00010 0.00045 0.00006 -0.00001 0.00033 -0.00002 0.00005 0.00000 -0.00007 0.00004 0.00000 -0.00012 0.00008 0.00003 -0.00004 0.00009 -0.00003 -0.00019 0.00011 -0.00008 0.00000 0.00000 0.00019 -0.00028 -0.00008 0.00006 0.00022 0.00009 0.00000 0.00003 -0.00035 0.00003 0.00063 -0.00048 0.00015 -0.00013 -0.00006 -0.00031 0.00026 -0.00021 0.00052 -0.00062 0.00006 -0.00012 0.00035 0.00027 0.00000 0.00022 0.00029 -0.00051 0.00026 0.00024 -0.00019 0.00031 -0.00040 -0.00022 -0.00110 -0.00118 -0.00116 -0.00117 -0.00125 -0.00123 -0.00114 -0.00122 -0.00120 0.00108 0.00113 0.00089 0.00108 0.00113 0.00089 0.00109 0.00115 0.00090 0.00049 0.00053 0.00052 0.00050 0.00054 0.00053 0.00051 0.00055 0.00054 -0.00061 -0.00119 -0.00119 -0.00060 -0.00118 -0.00118 -0.00038 -0.00096 -0.00096 0.00058 0.00038 -0.00003 0.00071 0.00050 0.00009 0.00053 0.00033 -0.00008 0.00089 0.00078 0.00126 0.00091 0.00080 0.00129 0.00118 0.00107 0.00156 0.00263 0.00231 0.00267 0.00234 0.00329 0.00296 0.00005 0.00075 0.00051 0.00038 0.00107 0.00083 0.00159 -0.00008 0.00016 0.00026 0.00010 0.00013 0.00025 0.00012 0.00013 0.00036 0.00002 0.00006 0.00036 0.00012 0.00007 -0.00027 -0.00003 0.00012 0.00015 -0.00012 0.00002 0.00003 -0.00006 0.00025 0.00004 -0.00004 0.00025 -0.00001 0.00003 -0.00001 -0.00005 0.00003 0.00001 -0.00008 0.00005 0.00001 -0.00003 0.00007 -0.00002 -0.00018 0.00010 -0.00007 -0.00002 0.00000 0.00018 -0.00022 -0.00008 0.00005 0.00019 0.00008 0.00000 0.00005 -0.00030 0.00004 0.00073 -0.00057 0.00006 -0.00009 -0.00001 -0.00032 0.00026 -0.00021 0.00043 -0.00085 -0.00031 -0.00051 0.00062 0.00054 0.00038 0.00016 0.00020 -0.00035 0.00027 0.00022 -0.00020 0.00025 -0.00036 -0.00018 -0.00100 -0.00106 -0.00104 -0.00104 -0.00110 -0.00109 -0.00102 -0.00108 -0.00107 0.00079 0.00086 0.00062 0.00080 0.00087 0.00063 0.00079 0.00086 0.00062 0.00033 0.00037 0.00034 0.00034 0.00038 0.00036 0.00034 0.00038 0.00035 -0.00024 -0.00100 -0.00091 -0.00024 -0.00100 -0.00092 -0.00003 -0.00079 -0.00071 0.00050 0.00024 -0.00008 0.00061 0.00036 0.00003 0.00047 0.00021 -0.00011 0.00106 0.00050 0.00190 0.00123 0.00067 0.00207 0.00139 0.00083 0.00224 0.00357 0.00187 0.00368 0.00198 0.00420 0.00250 -0.00062 0.00000 -0.00021 0.00107 0.00169 0.00148 2.78186 2.38099 2.92041 2.91831 2.09743 2.09808 2.91842 2.09806 2.09887 2.91838 2.09262 2.09857 2.90947 2.09168 2.09180 2.88363 2.09869 2.09323 2.89569 2.10026 2.09970 2.08913 2.09131 2.88521 2.09087 2.09182 2.08034 1.97446 1.90486 1.90689 1.90706 1.91245 1.85425 1.96960 1.90375 1.90563 1.91390 1.91282 1.85456 1.96876 1.91528 1.90954 1.89910 1.90854 1.85939 1.96497 1.91996 1.91921 1.90593 1.90457 1.84527 1.98132 1.91710 1.91654 1.88259 1.90062 1.86158 1.99515 1.93079 1.92984 1.88387 1.88499 1.83116 1.90870 1.85336 1.85507 1.95911 1.95578 1.92592 2.12867 2.12011 2.03440 1.93108 1.92616 1.92384 1.86475 1.91070 1.90627 -3.14109 -1.00933 1.01037 -1.01402 1.11774 3.13744 1.00663 3.13839 -1.12509 3.13539 1.01488 -1.01932 1.00955 -1.11096 3.13803 -1.01544 -3.13594 1.11304 3.13558 -1.01758 1.00785 1.00954 3.13956 -1.11820 -1.01993 1.11009 3.13552 -3.11140 1.06262 -0.97937 -0.98175 -3.09092 1.15027 1.04275 -1.06642 -3.10841 -3.14075 1.01167 -1.00924 1.00450 -1.12627 3.13601 -1.00474 -3.13551 1.12677 1.10386 -3.12710 -0.94845 -3.05085 -0.99862 1.18003 -1.03697 1.01525 -3.08928 0.00100 -3.13811 2.15723 -0.98188 -2.15485 0.98923 2.15361 -2.06943 0.03770 -0.99046 1.06969 -3.10637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000052 0.008184 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.082043e-06 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 R26 R27 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 9 10 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 11 26 27 28 1.4713 1.26 1.5453 1.5442 1.1099 1.1102 1.5442 1.1102 1.1106 1.5441 1.1074 1.1105 1.5394 1.1068 1.1069 1.5261 1.1106 1.1076 1.5323 1.1115 1.1111 1.1055 1.1067 1.5267 1.1064 1.107 1.1007 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A47 A48 A49 A50 A51 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 1 1 1 7 7 24 2 2 8 10 10 10 26 26 27 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 11 11 26 27 28 27 28 28 113.1287 109.1386 109.2578 109.2688 109.5735 106.24 112.8544 109.0742 109.1837 109.6602 109.5926 106.2592 112.812 109.7316 109.4123 108.8116 109.3511 106.5249 112.5969 110.0104 109.9602 109.191 109.1195 105.7263 113.5183 109.8593 109.8074 107.8225 108.93 106.6573 114.3192 110.6269 110.5899 107.9229 108.0137 104.8932 109.4092 106.2076 106.3164 112.2134 112.027 110.3252 121.9549 121.4622 116.5825 110.6277 110.3482 110.2394 106.8274 109.4959 109.2312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D60 D61 D62 D63 D64 D65 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 2 2 2 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 2 11 2 11 2 11 26 27 28 26 27 -179.9141 -57.7699 57.9498 -58.0392 64.1049 179.8246 57.7342 179.8783 -64.402 179.5991 58.0989 -58.4386 57.7973 -63.7029 179.7596 -58.2254 -179.7256 63.7369 179.6369 -58.3242 57.7257 57.8227 179.8616 -64.0885 -58.457 63.5819 179.6318 -178.256 60.9407 -56.0616 -56.2362 -177.0394 65.9583 59.7472 -61.0561 -178.0584 -179.9805 57.9503 -57.8203 57.5185 -64.5507 179.6786 -57.5946 -179.6637 64.5656 63.1859 -179.1981 -54.4512 -174.871 -57.255 67.4919 -59.4938 58.1222 -177.131 -0.1473 -179.9073 123.3892 -56.3708 -123.7045 56.5355 123.4278 -118.5694 2.172 -56.8109 61.1919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 0 143.0941032 AuxInfo=1/0/N:11,3,4,5,6,7,8,9,10,1,2/CRV:9.3,11.1/rA:28FO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.447943 0.000000 4.278466 5.270676 0.000000 5.291707 4.350429 1.531806 0.000000 2.884679 6.725934 1.530264 2.561106 0.000000 6.679216 2.830172 2.560997 1.532548 3.932077 0.000000 2.348466 7.744494 2.525506 3.908938 1.530572 5.085844 0.000000 7.783067 2.419676 3.918440 2.541989 5.102886 1.528783 6.412516 0.000000 1.359375 9.148263 3.878567 5.082586 2.521913 6.408933 1.519049 7.624325 0.000000 9.150179 1.230021 5.114857 3.912183 6.441773 2.554280 7.639761 1.519728 8.943822 0.000000 10.324228 2.385171 6.448451 5.109903 7.670862 3.925852 8.961791 2.567992 10.192176 1.506650 0.000000 4.409959 5.252097 1.097107 2.155443 2.157494 2.791074 2.754900 4.211775 4.157087 5.245712 6.632640 0.000000 4.848987 5.220839 1.097297 2.153721 2.155880 2.774248 2.733127 4.193244 4.156818 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1.110592 6.695003 2.144733 7.845478 9.230450 3.164061 2.611412 4.797287 4.454478 3.093259 2.524060 5.194755 5.484848 0.000000 2.680435 7.778978 2.792290 4.238472 2.184114 5.251755 1.107625 6.652662 2.156975 7.795177 9.183747 2.559600 3.110091 4.433566 4.775067 2.545063 3.098159 5.437767 5.137419 1.779177 0.000000 8.079534 3.156445 4.258026 2.813005 5.282969 2.193343 6.688902 1.111473 7.821045 2.152060 2.814903 4.787705 4.455040 3.132371 2.591042 5.464177 5.173008 2.550761 3.100304 6.840320 7.029644 0.000000 7.782829 3.158874 4.252843 2.811262 5.277449 2.192592 6.679353 1.111102 7.802318 2.152979 2.817451 4.442121 4.787013 2.584952 3.137602 5.166069 5.463912 3.100234 2.549094 7.061035 6.798506 1.762026 0.000000 2.072366 10.014143 4.764667 6.087484 3.536213 7.337649 2.196987 8.641626 1.105503 9.916639 11.236979 4.910230 4.928704 6.247756 6.263715 3.805493 3.828720 7.455138 7.437856 2.492226 2.513585 8.790900 8.774430 0.000000 2.074677 9.503130 4.269475 5.293141 2.812146 6.704583 2.195591 7.825878 1.106706 9.214517 10.412093 4.785859 4.496605 5.441373 5.188577 3.082754 2.608437 6.860381 7.049796 2.557973 3.096699 7.778609 7.944223 1.815729 0.000000 10.402335 3.174811 6.725131 5.318773 7.858639 4.295199 9.232824 2.857864 10.404119 2.178294 1.106419 6.846067 7.072637 5.207035 5.499007 7.788153 7.986817 4.813553 4.484896 9.521496 9.315433 3.148378 2.622104 11.362254 10.521803 0.000000 10.659906 3.146441 6.748556 5.348199 7.890729 4.310458 9.262095 2.886146 10.446305 2.175156 1.106961 7.090393 6.864303 5.536589 5.241061 8.023595 7.822925 4.481778 4.826869 9.375657 9.504036 2.650739 3.201285 11.399541 10.428887 1.777256 0.000000 11.383017 2.565746 7.322025 6.071532 8.637495 4.748975 9.894096 3.535147 11.195908 2.169095 1.100738 7.410859 7.422712 6.244737 6.257592 8.764127 8.773212 4.895116 4.882685 10.005582 9.948236 3.821056 3.807192 12.081239 11.337962 1.802413 1.799908 0.000000 4.2109526 0.2286124 0.2223414 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= 138 138 138 138 139 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4416 LenP2D= 14767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.76D-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= 138 138 138 138 138 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -527.243071995312 -527.349581313359 -0.106509318048 -527.463444863966 -0.113863550606 -526.854708631835 0.608736232130 -527.477608382881 -0.622899751046 -527.541966868871 -0.064358485990 -527.542369294856 -0.000402425985 -527.542446998192 -0.000077703336 -527.542448964979 -0.000001966787 -527.542470913968 -0.000021948989 -527.542470974329 -0.000000060360 -527.542470985182 -0.000000010853 -527.542471027054 -0.000000041872 -527.542471032089 -0.000000005035 -527.542471032147 -0.000000000058 -527.542471032152 -0.000000000005 -527.542471032 16 5.256118598486e+02 -2.416118737484e+03 7.716614527162e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109090. IVT= 82830 IEndB= 82830 NGot= 4160749568 MDV= 4106164719 LenX= 4106164719 LenY= 4106143542 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. -1.27308436e-02 -5.86033827e-01 7.34670007e-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 27 28 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010598203 -0.053346965 -0.051946420 -0.001013886 0.042939834 -0.009987257 -0.003061581 -0.002969022 0.001555118 -0.000963084 0.001685514 -0.000652767 -0.004193658 0.004704531 -0.002183988 0.002438880 -0.000327590 0.000425771 0.000286245 -0.005374080 0.002417874 0.002640642 0.009119662 -0.003776153 -0.006279210 0.044944329 0.037582041 0.002557736 -0.027966550 0.009049900 -0.004884032 0.002539284 -0.003159967 0.000115432 0.003953997 -0.007037627 -0.000830786 0.006963014 0.004497488 0.001085203 -0.007106803 -0.004680047 0.000645785 -0.004477054 0.007493513 0.002059936 -0.005097717 -0.003701705 0.000118093 -0.003975386 0.007552376 -0.001305929 0.005572377 0.003015417 -0.001162660 0.003627098 -0.005272395 -0.000322715 0.006174339 0.005000865 0.000720206 0.004479150 -0.006128214 -0.000183524 -0.007436041 0.006331193 0.000463286 -0.009608070 -0.002139311 0.007654460 0.007587084 0.001127939 -0.000825939 -0.002542915 0.010542852 -0.000677079 -0.009538837 -0.001681592 -0.001064247 -0.007110228 0.006196089 -0.004615778 0.002587043 -0.000440993 0.053346965 0.012652200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -527.553656734395 -527.554528017919 -0.000871283524 -527.554458137380 0.000069880539 -527.554551074910 -0.000092937530 -527.554554071878 -0.000002996968 -527.554519227660 0.000034844218 -527.554519329410 -0.000000101750 -527.554519325548 0.000000003862 -527.554519337223 -0.000000011675 -527.554519337673 -0.000000000450 -527.554519337672 0.000000000002 -527.554519337679 -0.000000000008 -527.554519338 12 5.248399289229e+02 -2.397298932756e+03 7.628023435241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109090. IVT= 82830 IEndB= 82830 NGot= 4160749568 MDV= 4106164719 LenX= 4106164719 LenY= 4106143542 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 -24.232991 -18.755118 -9.991152 -9.966780 -9.907854 -9.902291 -9.901470 -9.892266 -9.892037 -9.891332 -9.890964 -1.049401 -0.950046 -0.737263 -0.719400 -0.689737 -0.662539 -0.617591 -0.564028 -0.525230 -0.518300 -0.470215 -0.438640 -0.428984 -0.421711 -0.412791 -0.405906 -0.392920 -0.384554 -0.381008 -0.355834 -0.352798 -0.342742 -0.334149 -0.319501 -0.308003 -0.303091 -0.290333 -0.287488 -0.286927 -0.277888 -0.271688 -0.265455 -0.198979 -0.062496 0.038269 0.074777 0.078130 0.092137 0.093861 0.110755 0.113909 0.132474 0.134537 0.138724 0.150627 0.154405 0.157335 0.163021 0.165085 0.169803 0.179932 0.185382 0.198508 0.198794 0.208586 0.222867 0.226193 0.235870 0.238953 0.247669 0.251249 0.257981 0.259635 0.284399 0.294942 0.300222 0.307283 0.319805 0.325617 0.334235 0.348239 0.362349 0.373398 0.382681 0.388907 0.412531 0.429856 0.438039 0.450076 0.465008 0.472052 0.480912 0.510720 0.514069 0.519808 0.542983 0.579675 0.657188 0.710410 0.775968 0.785472 0.820870 0.841745 0.861948 0.887709 0.904015 0.911739 0.942846 0.944709 0.972291 0.986873 0.991518 1.001757 1.005472 1.014850 1.035620 1.088898 1.096128 1.102137 1.128367 1.140972 1.159234 1.161998 1.169112 1.198669 1.247890 1.258992 1.302689 1.405528 1.523004 1.624160 1.851786 22.413511 22.472930 22.536404 22.582531 22.614456 22.622381 22.658975 22.680536 22.686201 41.521959 52.951883 37.170015 29.117296 15.957683 15.960262 15.956017 15.957128 15.954773 15.958124 15.958280 15.957811 15.958011 3.670823 2.641037 1.367331 1.460568 1.486735 1.453273 1.522686 1.560087 1.438276 1.169439 1.644558 1.066964 1.124446 1.362208 1.281643 1.296593 1.586510 1.531802 1.144650 1.255078 1.399897 1.476467 1.599269 1.269424 1.430312 1.685197 2.103751 1.280215 1.209102 1.058954 2.472950 2.152758 2.311564 2.019688 2.316776 1.046560 1.013845 1.005045 1.045267 1.221143 1.150615 1.203359 1.079190 1.239673 1.080903 1.185283 1.096475 0.984051 1.234102 1.087768 1.289638 1.157944 1.236568 1.563623 1.093833 1.442334 1.573717 1.212904 1.657366 1.446909 1.646244 1.227745 1.417036 1.640888 1.154018 1.395752 1.230763 1.572102 1.720163 1.451428 1.908472 1.821109 1.696642 1.497644 1.739818 2.408319 1.719981 2.130271 2.066787 1.690263 2.173846 2.350238 3.229689 2.488721 1.384190 2.061391 2.073367 2.390127 2.245912 2.606335 2.152717 3.024390 2.970213 3.092217 2.707884 2.925005 3.168372 3.014742 3.053313 3.107308 2.901962 2.759184 3.119242 3.084844 3.110087 2.549481 2.534861 2.732350 2.689259 2.689742 2.609846 2.559681 2.696758 2.648957 2.612936 2.544226 2.887085 2.741132 2.782385 2.819251 5.098197 6.088913 57.415278 57.408637 57.410482 57.409340 57.384272 57.401993 57.387049 57.379172 57.371244 105.846493 135.446562 5.248399289229D+02 PT587.700S 2017-04-16T22:55:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.201617 -0.192441 -0.376542 -0.377358 -0.379759 -0.380575 -0.422471 -0.493324 -0.230068 0.202026 -0.771548 0.201921 0.191848 0.195285 0.190033 0.225226 0.193257 0.219014 0.219846 0.199869 0.222226 0.231825 0.231479 0.194888 0.183541 0.232647 0.234675 0.256096 0.00000 -9.90229 -9.90147 -9.89227 -9.89204 -9.89133 -9.89096 -1.04940 -0.95005 -0.73726 -0.71940 -0.68974 -0.66254 -0.61759 -0.56403 -0.52523 -0.51830 -0.47022 -0.43864 -0.42898 -0.42171 -0.41279 -0.40591 -0.39292 -0.38455 -0.38101 -0.35583 -0.35280 -0.34274 -0.33415 -0.31950 -0.30800 -0.30309 -0.29033 -0.28749 -0.28693 -0.27789 -0.27169 -0.26545 -0.19898 -0.06250 0.03827 0.07478 0.07813 0.09214 0.09386 0.11075 0.11391 0.13247 0.13454 0.13872 0.15063 0.15441 0.15734 0.16302 0.16509 0.16980 0.17993 0.18538 0.19851 0.19879 0.20859 0.22287 0.22619 0.23587 0.23895 0.24767 0.25125 0.25798 0.25964 0.28440 0.29494 0.30022 0.30728 0.31981 0.32562 0.33424 0.34824 0.36235 0.37340 0.38268 0.38891 0.41253 0.42986 0.43804 0.45008 0.46501 0.47205 0.48091 0.51072 0.51407 0.51981 0.54298 0.57968 0.65719 0.71041 0.77597 0.78547 0.82087 0.84175 0.86195 0.88771 0.90402 0.91174 0.94285 0.94471 0.97229 0.98687 0.99152 1.00176 1.00547 1.01485 1.03562 1.08890 1.09613 1.10214 1.12837 1.14097 1.15923 1.16200 1.16911 1.19867 1.24789 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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 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|27 H 1S|2S|28 H 1S|2S 1.13100 0.86141 1.01927 0.93386 1.40873 1.25573 1.24389 0.51618 0.43934 0.44228 1.13256 0.85915 0.97827 0.86835 1.35455 1.06188 0.94623 0.44452 0.22131 0.34608 1.17430 0.81422 0.72372 0.62038 0.85801 0.87993 0.91509 0.04477 0.14165 0.19799 1.17431 0.81422 0.72274 0.62243 0.85991 0.88052 0.91200 0.04840 0.14430 0.18931 1.17429 0.81425 0.72356 0.61694 0.85383 0.88540 0.91823 0.04287 0.13867 0.19162 1.17428 0.81425 0.72367 0.61692 0.84761 0.88552 0.92896 0.04273 0.11360 0.22431 1.17428 0.81423 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0.223655 0.228442 0.230419 0.201545 0.191807 0.232955 0.233789 0.256138 0.00000 -8.64157245e-02 -5.27267014e-01 8.73018367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2196 -1.3402 2.2190 2.6016 -75.1729 -71.9168 -67.1218 21.7502 5.1164 0.0469 -3.7690 -0.5130 4.2820 21.7502 5.1164 0.0469 -31.8245 -1.5234 -2.4394 9.0489 -5.6632 53.6246 -2.3242 0.2258 0.3707 -11.2252 -5466.7913 -321.4572 -145.9245 411.4375 162.1897 -29.3332 10.2434 -9.7634 -1.5995 -1022.1596 -920.0222 -71.8361 -15.7384 -2.5477 -10.0799 0 -527.5545193 9.819E-9 1.007E-4 -2.8021897,-0.3813944,3.1835841,16.1707272,3.8039433,0.034905 C01 [X(C9H17F1O1)] -0.0864157 -0.527267 0.8730184 @ 0.000006555 -0.000289268 -0.000338507 0.000020015 -0.000113864 -0.000044367 -0.000040363 0.000043721 0.000005414 0.000025410 -0.000036809 0.000020794 -0.000023005 -0.000136747 0.000029811 -0.000000365 0.000107278 -0.000039852 0.000120606 0.000076128 0.000074649 -0.000060069 -0.000289548 0.000073171 -0.000056987 0.000341384 0.000303379 -0.000023280 0.000370679 0.000104722 0.000114708 -0.000225441 0.000045384 0.000005984 0.000015525 -0.000034669 -0.000008615 0.000042700 0.000036331 -0.000004177 -0.000030262 -0.000042314 0.000008724 -0.000039632 0.000037558 0.000006502 0.000008935 -0.000030135 -0.000004262 -0.000008915 0.000022188 0.000014951 0.000033402 0.000035392 -0.000000464 0.000022618 -0.000018967 -0.000070597 -0.000011541 -0.000013370 0.000037833 -0.000003513 -0.000055370 0.000004013 0.000035399 -0.000036054 0.000022119 0.000040946 -0.000062328 0.000049085 0.000021248 0.000014042 0.000011158 -0.000031992 -0.000004196 -0.000048151 -0.000001778 -0.000040894 -0.000022566 0.000024579 -0.000008901 -0.000084763 0.000034769 -0.000032911 143.0941032 AuxInfo=1/0/N:11,3,4,5,6,7,8,9,10,1,2/CRV:9.3,11.1/rA:28FO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000011003 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.0941032 0 1 AuxInfo=1/0/N:11,3,4,5,6,7,8,9,10,1,2/CRV:9.3,11.1/rA:28FO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30841.inp" -scrdir="/scratch/" chk=000011003-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 000011003 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 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 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| 0.000369 0.000100 0.031265 0.008701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.809564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.1021474863 144 332 144 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 28 28 28 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 0 0 143.0941032 AuxInfo=1/0/N:11,3,4,5,6,7,8,9,10,1,2/CRV:9.3,11.1/rA:28FO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.570596 0.000000 4.410287 5.297065 0.000000 5.404265 4.386038 1.545329 0.000000 3.013452 6.768139 1.544170 2.578204 0.000000 6.795667 2.852677 2.574170 1.544228 3.956575 0.000000 2.446599 7.821492 2.572504 3.956350 1.544147 5.146644 0.000000 7.899560 2.445204 3.947254 2.565419 5.143609 1.539432 6.484137 0.000000 1.471259 9.238042 3.941871 5.145720 2.567890 6.482611 1.526096 7.710906 0.000000 9.279104 1.260008 5.154725 3.949954 6.494435 2.580785 7.727175 1.532253 9.044198 0.000000 10.466508 2.434395 6.510739 5.167712 7.745889 3.972574 9.068679 2.602308 10.313038 1.526654 0.000000 4.523783 5.257703 1.109861 2.178174 2.178847 2.799937 2.798180 4.231553 4.215559 5.273713 6.683552 0.000000 5.014762 5.256305 1.110186 2.179962 2.183030 2.799538 2.806463 4.235906 4.241016 5.276556 6.688032 1.775803 0.000000 5.204056 4.823737 2.177576 1.110184 2.802103 2.184198 4.239057 2.797635 5.254056 4.235506 5.289946 2.530089 3.093708 0.000000 5.636167 4.822955 2.179312 1.110606 2.805408 2.183640 4.246185 2.801737 5.275248 4.238123 5.293633 3.093708 2.535920 1.776621 0.000000 2.640472 7.063496 2.182957 2.813584 1.107355 4.252365 2.171032 5.268179 2.779850 6.676249 7.832232 2.536624 3.099220 2.581118 3.134762 0.000000 3.412796 7.061900 2.181170 2.812495 1.110486 4.250798 2.180357 5.270115 2.816817 6.677457 7.834843 3.096023 2.538433 3.133286 2.582001 1.777343 0.000000 7.210805 2.772012 2.814319 2.186181 4.256041 1.106809 5.277834 2.171417 6.678171 2.810193 4.249294 3.134694 2.583411 3.102086 2.544967 4.795127 4.453123 0.000000 6.878133 2.773899 2.808899 2.185599 4.251238 1.106892 5.267981 2.170555 6.658281 2.809680 4.249428 2.578058 3.124359 2.548446 3.101457 4.453749 4.790195 1.764754 0.000000 3.392889 7.835800 2.832628 4.270151 2.186998 5.298356 1.110592 6.695004 2.144733 7.845478 9.230451 3.164061 2.611412 4.797287 4.454478 3.093260 2.524060 5.194756 5.484848 0.000000 2.680435 7.778978 2.792290 4.238471 2.184113 5.251755 1.107625 6.652662 2.156975 7.795177 9.183747 2.559599 3.110091 4.433566 4.775066 2.545063 3.098159 5.437767 5.137418 1.779177 0.000000 8.079535 3.156445 4.258026 2.813005 5.282970 2.193343 6.688902 1.111473 7.821045 2.152060 2.814903 4.787705 4.455040 3.132371 2.591043 5.464177 5.173009 2.550761 3.100304 6.840321 7.029645 0.000000 7.782829 3.158874 4.252843 2.811262 5.277450 2.192592 6.679353 1.111102 7.802318 2.152978 2.817451 4.442121 4.787013 2.584953 3.137602 5.166069 5.463912 3.100234 2.549094 7.061036 6.798506 1.762025 0.000000 2.072366 10.014143 4.764667 6.087484 3.536212 7.337649 2.196987 8.641626 1.105503 9.916638 11.236979 4.910230 4.928704 6.247756 6.263715 3.805493 3.828720 7.455139 7.437855 2.492225 2.513585 8.790900 8.774430 0.000000 2.074677 9.503130 4.269476 5.293141 2.812146 6.704584 2.195590 7.825878 1.106705 9.214517 10.412094 4.785859 4.496605 5.441373 5.188577 3.082755 2.608437 6.860381 7.049796 2.557972 3.096699 7.778610 7.944224 1.815729 0.000000 10.402335 3.174810 6.725130 5.318774 7.858639 4.295199 9.232824 2.857864 10.404119 2.178294 1.106418 6.846067 7.072637 5.207035 5.499008 7.788152 7.986817 4.813553 4.484896 9.521497 9.315433 3.148378 2.622104 11.362254 10.521804 0.000000 10.659906 3.146441 6.748555 5.348199 7.890729 4.310457 9.262094 2.886146 10.446304 2.175156 1.106960 7.090392 6.864302 5.536589 5.241061 8.023595 7.822925 4.481777 4.826868 9.375657 9.504036 2.650738 3.201285 11.399541 10.428887 1.777255 0.000000 11.383018 2.565745 7.322024 6.071532 8.637495 4.748974 9.894096 3.535147 11.195907 2.169095 1.100738 7.410859 7.422712 6.244737 6.257593 8.764127 8.773212 4.895115 4.882685 10.005582 9.948236 3.821055 3.807192 12.081239 11.337963 1.802413 1.799908 0.000000 C9H17FO 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 0 0 143.0941032 AuxInfo=1/0/N:11,3,4,5,6,7,8,9,10,1,2/CRV:9.3,11.1/rA:28FO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.2109531 0.2286124 0.2223414 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= 5050 NPrTT= 25035 LenC2= 4416 LenP2D= 14767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.76D-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= 138 138 138 138 138 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -527.267445680924 -527.366846385437 -0.099400704513 -527.459509749591 -0.092663364154 -526.893808694902 0.565701054689 -527.500799296757 -0.606990601854 -527.553128202614 -0.052328905857 -527.554445510914 -0.001317308300 -527.554560446801 -0.000114935887 -527.554566676907 -0.000006230106 -527.554512143936 0.000054532971 -527.554511842601 0.000000301335 -527.554512290583 -0.000000447982 -527.554512299967 -0.000000009384 -527.554512307098 -0.000000007131 -527.554512307284 -0.000000000186 -527.554512307284 0.000000000000 -527.554512307289 -0.000000000005 -527.554512307 17 5.248399460909e+02 -2.397298967099e+03 7.628023612141e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034474. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 1.07D+02 5.35D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 3.07D+01 1.95D+00. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 4.80D-02 2.74D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 1.45D-05 8.47D-04. 35 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 7.08D-10 2.77D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 4.21D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 374 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.141 2.805 94.383 0.997 -2.620 79.947 146.379 -2.758 174.402 0.228 -6.188 138.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT821.800S 2017-04-16T22:59:26.000+02:00 -24.23299 -18.75512 -9.99115 -9.96678 -9.90785 -9.90229 -9.90147 -9.89227 -9.89204 -9.89133 -9.89096 -1.04940 -0.95005 -0.73726 -0.71940 -0.68974 -0.66254 -0.61759 -0.56403 -0.52523 -0.51830 -0.47022 -0.43864 -0.42898 -0.42171 -0.41279 -0.40591 -0.39292 -0.38455 -0.38101 -0.35583 -0.35280 -0.34274 -0.33415 -0.31950 -0.30800 -0.30309 -0.29033 -0.28749 -0.28693 -0.27789 -0.27169 -0.26546 -0.19898 -0.06250 0.03827 0.07478 0.07813 0.09214 0.09386 0.11075 0.11391 0.13247 0.13454 0.13872 0.15063 0.15441 0.15734 0.16302 0.16509 0.16980 0.17993 0.18538 0.19851 0.19879 0.20859 0.22287 0.22619 0.23587 0.23895 0.24767 0.25125 0.25798 0.25964 0.28440 0.29494 0.30022 0.30728 0.31980 0.32562 0.33424 0.34824 0.36235 0.37340 0.38268 0.38891 0.41253 0.42986 0.43804 0.45008 0.46501 0.47205 0.48091 0.51072 0.51407 0.51981 0.54298 0.57968 0.65719 0.71041 0.77596 0.78547 0.82087 0.84175 0.86195 0.88771 0.90402 0.91174 0.94285 0.94471 0.97229 0.98687 0.99152 1.00176 1.00547 1.01485 1.03562 1.08890 1.09613 1.10214 1.12837 1.14097 1.15923 1.16200 1.16911 1.19867 1.24789 1.25899 1.30269 1.40553 1.52300 1.62416 1.85179 22.41351 22.47293 22.53641 22.58253 22.61446 22.62238 22.65898 22.68054 22.68620 41.52196 52.95188 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 27 28 F O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.251699 -0.212904 -0.370068 -0.368135 -0.359657 -0.371841 -0.404137 -0.487774 -0.220626 0.214648 -0.767694 0.196753 0.189426 0.191376 0.186972 0.220821 0.185791 0.216805 0.217887 0.195317 0.223651 0.228441 0.230419 0.201544 0.191806 0.232955 0.233788 0.256136 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F O C C C C C C C C C -0.251699 -0.212904 0.016110 0.010213 0.046955 0.062851 0.014831 -0.028914 0.172724 0.214648 -0.044815 0.00000 -9.26726725e-02 -5.17824335e-01 8.78013544e-01 1.25141491e+02 2.80473719e+00 9.43826144e+01 9.96863490e-01 -2.61984980e+00 7.99465473e+01 -76.2906 -24.0708 -7.6464 -0.0007 0.0002 0.0006 3.0411 24.8197 26.6472 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 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|A|A|A|A|A|A -76.1708 24.0473 26.2641 51.4500 70.5363 73.7772 104.8061 128.0594 138.2329 159.5031 216.4901 255.1023 331.0376 412.1241 428.7318 457.1588 508.0734 580.1949 713.2680 730.9216 759.2603 815.3797 820.6971 868.2484 890.1483 930.8821 942.0233 990.1665 1009.4798 1034.7861 1051.8999 1080.7938 1085.0295 1103.5673 1122.2090 1140.7252 1166.5537 1191.7364 1214.5828 1235.3450 1259.8524 1277.4163 1281.7046 1291.2495 1294.6186 1319.3624 1351.3762 1359.7552 1365.0061 1369.3970 1373.7730 1427.6554 1443.0044 1443.1789 1453.8312 1462.2752 1464.9314 1468.4295 1475.8846 1486.3296 1635.3302 2949.6370 2952.7754 2956.5834 2965.0010 2971.7884 2980.4757 2989.4833 2993.4869 2994.4321 2999.7468 3011.8978 3026.3593 3048.7713 3057.6196 3063.5744 3073.1185 3122.5683 1.1454 5.4461 3.5646 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