Gaussian 09 GINC-KIMIK2110 CBGUSER 000114493 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,7,5,6,9,3,2,4,1/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s1s4;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10760.inp" -scrdir="/scratch/" chk=000114493.chk nprocshared=8 mem=21GB #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 000114493 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 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 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 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 R26 R27 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 9 26 4 5 7 11 5 6 8 12 6 9 13 14 15 16 17 8 18 19 20 21 10 22 23 24 25 1.4245 0.9725 1.547 1.5321 1.5382 1.0922 1.5286 1.5404 1.5386 1.0917 1.5427 1.5201 1.0999 1.0954 1.0951 1.0963 1.0949 1.5354 1.092 1.0968 1.0958 1.0945 1.5215 1.0935 1.0955 1.0937 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 9 4 4 4 5 5 7 5 5 5 6 6 8 2 2 2 6 6 9 2 2 2 3 3 14 3 3 3 4 4 16 2 2 2 8 8 18 3 3 3 7 7 20 1 1 1 4 4 10 9 9 9 23 23 24 1 2 2 2 2 2 2 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 10 10 10 26 5 7 11 7 11 11 6 8 12 8 12 12 6 9 13 9 13 13 3 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 4 10 22 10 22 22 23 24 25 24 25 25 107.9254 100.7855 111.7492 113.7986 101.0201 114.4874 113.6399 102.2097 101.8382 115.7271 108.6445 113.5819 113.6146 102.6519 115.8046 108.8348 113.533 107.0334 108.5303 93.372 113.3028 113.3973 113.2608 113.2794 109.5434 102.8996 110.3968 111.8679 109.904 113.7067 108.0178 103.0009 114.32 110.1292 112.6669 109.5565 107.1248 102.9575 110.9265 112.5541 110.1094 112.0657 108.1925 109.2841 109.1013 105.6787 111.9336 111.4659 109.1641 110.2388 111.8392 111.0985 108.2714 106.4972 108.708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 26 26 26 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 18 18 18 19 19 19 1 1 1 4 4 4 22 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 10 22 6 9 13 6 9 13 6 9 13 3 14 15 3 14 15 3 14 15 8 18 19 8 18 19 8 18 19 2 14 15 2 14 15 2 14 15 4 16 17 4 16 17 4 16 17 7 20 21 7 20 21 7 20 21 3 16 17 3 16 17 3 16 17 1 10 22 1 10 22 1 10 22 3 20 21 3 20 21 3 20 21 23 24 25 23 24 25 23 24 25 -61.233 61.4479 178.708 38.5932 162.8621 -74.5965 -67.9957 56.2732 178.8147 161.6297 -74.1014 48.44 -57.7094 -174.8462 59.4757 57.2132 -59.9236 174.3982 179.7333 62.5965 -63.0817 68.8985 -53.6744 -174.3247 -37.5379 -160.1108 79.2389 -160.645 76.7821 -43.8682 56.1055 173.2775 -61.1784 -56.2008 60.9712 -173.4847 -179.9338 -62.7618 62.7823 -33.6215 83.6225 -156.0579 73.5079 -169.2481 -48.9285 -159.0057 -41.7617 78.5579 34.558 -83.1972 155.4198 -72.8261 169.4187 48.0357 159.7061 41.9508 -79.4321 -3.0873 -120.68 118.1037 -128.8456 113.5618 -7.6545 111.4212 -6.1715 -127.3878 -175.8329 63.1942 -59.3949 -57.4131 -178.3861 59.0249 61.4649 -59.5081 177.9028 1.8755 120.2048 -119.3194 125.5498 -116.1209 4.3548 -115.3073 3.0221 123.4978 54.4187 174.9326 -63.3989 175.4975 -63.9886 57.6798 -60.613 59.9008 -178.4307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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= 4198 LenP2D= 15151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.20D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00381 0.00505 0.00643 0.00765 0.01666 0.02121 0.02553 0.02741 0.03208 0.03832 0.03994 0.04268 0.04328 0.04620 0.04698 0.04883 0.05023 0.05251 0.05413 0.05491 0.05572 0.05652 0.05692 0.05881 0.06185 0.06782 0.06809 0.06979 0.07279 0.07487 0.07783 0.07866 0.09010 0.09901 0.10419 0.11497 0.13576 0.15664 0.15973 0.16033 0.16166 0.17057 0.17597 0.20347 0.23821 0.24379 0.25542 0.25995 0.26689 0.28460 0.28777 0.30023 0.30251 0.30591 0.33462 0.33949 0.34065 0.34089 0.34156 0.34183 0.34211 0.34251 0.34282 0.34355 0.34423 0.34558 0.34630 0.34697 0.34965 0.40778 0.52569 RFO step: Lambda=-2.95347636D-07. 1 2 3 0.00106361 0.00000375 0.00000000 0.00000384 0.00000049 0.00000049 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 A52 A53 A54 A55 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.80855 1.87529 2.96381 2.94382 2.94797 2.08446 2.94303 2.94321 2.94722 2.08388 2.97952 2.91509 2.10384 2.08905 2.08928 2.08809 2.08761 2.97640 2.08637 2.08936 2.08916 2.08866 2.90854 2.08742 2.08584 2.08880 2.09366 1.88304 1.75985 1.92884 1.98164 1.76191 2.02364 1.98472 1.77195 1.77292 2.02759 1.89207 1.98968 1.98557 1.79157 2.03329 1.87227 1.98525 1.91063 1.86633 1.64616 1.97339 1.97620 1.97971 1.97537 1.90420 1.80634 1.94040 1.96254 1.94341 1.94367 1.86908 1.80056 1.97460 1.91600 1.96780 1.93792 1.86778 1.79947 1.93911 1.94501 1.94081 1.96345 1.87692 1.92115 1.92638 1.78506 1.98298 1.91942 1.91875 1.91961 1.94216 1.93638 1.89215 1.89192 1.88011 -1.05275 1.14997 -3.09224 0.64724 2.82826 -1.36533 -1.20536 0.97566 3.06526 2.82364 -1.27853 0.81107 -0.99454 -3.04960 1.05647 0.98825 -1.06681 3.03927 3.14108 1.08602 -1.09109 1.21121 -0.92027 -3.00526 -0.64002 -2.77150 1.42670 -2.81944 1.33226 -0.75273 0.97597 3.02583 -1.07573 -0.97465 1.07521 -3.02635 -3.13871 -1.08884 1.09278 -0.59437 1.49365 -2.69395 1.26417 -2.93099 -0.83540 -2.78825 -0.70023 1.39536 0.59856 -1.48181 2.70859 -1.25932 2.94350 0.85071 2.79077 0.71040 -1.38238 -0.03244 -2.11841 2.07993 -2.24464 1.95258 -0.13226 1.95218 -0.13379 -2.21863 -3.09831 1.01448 -1.14453 -1.01926 3.09354 0.93452 1.09209 -1.07831 3.04587 0.02562 2.10481 -2.07180 2.16166 -2.04233 0.06424 -2.02574 0.05345 2.16003 0.87967 2.97673 -1.21339 3.04724 -1.13889 0.95418 -1.07657 1.02049 3.11356 -0.00020 -0.00003 -0.00006 0.00005 -0.00004 0.00002 0.00000 0.00004 0.00000 0.00002 0.00005 -0.00003 0.00002 0.00001 0.00001 0.00005 -0.00002 0.00003 0.00004 0.00003 0.00004 0.00000 0.00005 0.00001 0.00005 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00031 -0.00018 0.00001 0.00002 -0.00003 -0.00005 0.00004 0.00002 -0.00003 -0.00004 0.00002 -0.00006 -0.00011 -0.00006 -0.00005 -0.00002 -0.00009 -0.00001 -0.00006 -0.00006 -0.00005 -0.00007 0.00005 -0.00013 0.00000 -0.00003 -0.00006 0.00016 0.00004 -0.00012 -0.00005 0.00006 0.00002 0.00005 -0.00004 0.00000 0.00003 0.00004 0.00003 -0.00006 -0.00007 0.00007 0.00010 0.00032 -0.00044 -0.00004 -0.00001 0.00013 0.00005 -0.00009 0.00004 -0.00009 0.00007 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2.80866 1.87511 2.96362 2.94392 2.94772 2.08446 2.94300 2.94336 2.94714 2.08390 2.97961 2.91476 2.10384 2.08903 2.08926 2.08822 2.08749 2.97645 2.08639 2.08942 2.08923 2.08859 2.90853 2.08735 2.08599 2.08879 2.09367 1.88325 1.76003 1.92849 1.98161 1.76199 2.02379 1.98471 1.77183 1.77272 2.02783 1.89212 1.98963 1.98562 1.79154 2.03307 1.87216 1.98552 1.91040 1.86661 1.64626 1.97347 1.97629 1.97958 1.97535 1.90411 1.80643 1.94021 1.96217 1.94328 1.94415 1.86918 1.80057 1.97466 1.91589 1.96800 1.93797 1.86758 1.79956 1.93896 1.94510 1.94071 1.96359 1.87685 1.92140 1.92604 1.78540 1.98289 1.91956 1.91848 1.91934 1.94263 1.93660 1.89194 1.89141 1.88038 -1.04505 1.15749 -3.08500 0.64688 2.82808 -1.36538 -1.20578 0.97542 3.06515 2.82355 -1.27843 0.81130 -0.99439 -3.04938 1.05668 0.98811 -1.06688 3.03918 3.14107 1.08608 -1.09105 1.21181 -0.91995 -3.00465 -0.63955 -2.77131 1.42718 -2.81920 1.33223 -0.75247 0.97586 3.02582 -1.07598 -0.97472 1.07525 -3.02656 -3.13883 -1.08886 1.09252 -0.59455 1.49329 -2.69457 1.26374 -2.93161 -0.83627 -2.78862 -0.70078 1.39455 0.59893 -1.48130 2.70923 -1.25875 2.94421 0.85155 2.79133 0.71110 -1.38156 -0.03212 -2.11785 2.08011 -2.24418 1.95328 -0.13194 1.95228 -0.13346 -2.21867 -3.09785 1.01526 -1.14345 -1.01879 3.09433 0.93562 1.09263 -1.07745 3.04703 0.02512 2.10414 -2.07253 2.16135 -2.04282 0.06369 -2.02615 0.05287 2.15939 0.87912 2.97605 -1.21325 3.04669 -1.13957 0.95431 -1.07719 1.01973 3.11361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000024 0.009369 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.412487e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 9 26 4 5 7 11 5 6 8 12 6 9 13 14 15 16 17 8 18 19 20 21 10 22 23 24 25 1.4862 0.9924 1.5684 1.5578 1.56 1.103 1.5574 1.5575 1.5596 1.1027 1.5767 1.5426 1.1133 1.1055 1.1056 1.105 1.1047 1.575 1.1041 1.1056 1.1055 1.1053 1.5391 1.1046 1.1038 1.1053 1.1079 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 4 4 4 5 5 7 5 5 5 6 6 8 2 2 2 6 6 9 2 2 2 3 3 14 3 3 3 4 4 16 2 2 2 8 8 18 3 3 3 7 7 20 1 1 1 4 4 10 9 9 9 23 23 24 1 2 2 2 2 2 2 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 10 10 10 26 5 7 11 7 11 11 6 8 12 8 12 12 6 9 13 9 13 13 3 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 4 10 22 10 22 22 23 24 25 24 25 25 107.8902 100.8322 110.5146 113.5398 100.9498 115.9463 113.7163 101.5255 101.581 116.1724 108.4078 114.0003 113.7647 102.6494 116.4991 107.2729 113.7463 109.4711 106.9331 94.3182 113.067 113.2279 113.4291 113.1804 109.1026 103.4954 111.1769 112.4452 111.349 111.3638 107.0903 103.1647 113.1361 109.7786 112.7469 111.0346 107.0159 103.1018 111.103 111.4407 111.2001 112.4976 107.5395 110.0738 110.3735 102.2761 113.6162 109.9747 109.9361 109.9855 111.2774 110.9461 108.4122 108.3992 107.7221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 26 26 26 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 18 18 18 19 19 19 1 1 1 4 4 4 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 10 22 6 9 13 6 9 13 6 9 13 3 14 15 3 14 15 3 14 15 8 18 19 8 18 19 8 18 19 2 14 15 2 14 15 2 14 15 4 16 17 4 16 17 4 16 17 7 20 21 7 20 21 7 20 21 3 16 17 3 16 17 3 16 17 1 10 22 1 10 22 1 10 22 3 20 21 3 20 21 3 20 21 23 24 25 23 24 25 23 24 -60.3179 65.8882 -177.1725 37.0842 162.0471 -78.2276 -69.0618 55.9011 175.6264 161.7826 -73.2544 46.4709 -56.9832 -174.7294 60.5314 56.6224 -61.1237 174.1371 179.9706 62.2245 -62.5147 69.3973 -52.7277 -172.1887 -36.6704 -158.7954 81.7436 -161.5422 76.3329 -43.1282 55.919 173.3675 -61.6347 -55.8436 61.605 -173.3973 -179.8347 -62.3861 62.6116 -34.0551 85.5799 -154.3519 72.4319 -167.9331 -47.8649 -159.7552 -40.1202 79.948 34.2949 -84.9014 155.1909 -72.1537 168.65 48.7423 159.8993 40.703 -79.2047 -1.8589 -121.376 119.1713 -128.6082 111.8748 -7.5779 111.8517 -7.6654 -127.1181 -177.5203 58.1253 -65.577 -58.3991 177.2465 53.5442 62.572 -61.7825 174.5152 1.4679 120.5969 -118.7053 123.8539 -117.0171 3.6807 -116.0663 3.0627 123.7605 50.4014 170.5541 -69.5219 174.5939 -65.2534 54.6705 -61.6828 58.4699 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 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2.504763 4.936030 2.724435 3.906088 4.355724 3.699556 2.969989 2.372324 0.000000 4.526232 3.221490 2.216801 3.349500 3.378905 2.695606 2.243800 1.105273 3.719243 4.903631 4.229948 2.736147 4.408294 3.775500 4.305700 3.683052 2.400718 2.425750 3.002353 1.783347 0.000000 2.031543 2.950574 3.666800 2.182651 4.122562 2.812000 2.820471 3.328291 1.104618 2.179111 3.526848 4.629044 3.074048 4.939514 4.704517 3.701040 2.499375 2.189459 3.816180 4.377594 3.056702 0.000000 2.664230 4.204386 5.747086 3.523627 5.653801 4.787515 4.522472 5.554245 2.179115 1.103779 4.110209 6.786641 3.772543 6.439216 5.985487 5.409496 4.742415 3.819267 5.226944 6.548905 5.496266 2.527925 0.000000 3.445765 2.901165 4.863951 2.895566 4.448528 4.336834 3.221227 4.559822 2.196692 1.105348 2.569847 5.963596 3.265474 5.043269 4.903240 5.103900 4.584140 2.693844 3.706765 5.422975 4.802553 2.527555 1.791881 0.000000 2.831675 3.443948 5.222153 2.809920 4.751776 4.306847 4.347557 5.421953 2.194454 1.107920 3.113763 6.244050 2.582844 5.561664 4.819386 4.722822 4.659006 4.057956 5.001666 6.397594 5.671828 3.105100 1.793822 1.787411 0.000000 0.992362 4.141644 4.766937 2.649695 4.966604 3.304304 4.961787 5.315801 2.024792 2.697191 4.479476 5.536496 2.452600 6.032453 4.902569 3.352207 3.299076 4.738700 5.960420 6.410920 5.237626 2.863120 2.971878 3.730643 2.635354 0.000000 2.2872870 0.9894734 0.8824036 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= 131 131 131 132 132 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 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= 4196 LenP2D= 15060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.31D-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= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.901453610961 -426.965904369509 -0.064450758548 -427.176152721962 -0.210248352454 -427.177988499704 -0.001835777742 -427.180227974043 -0.002239474339 -427.180301635973 -0.000073661930 -427.180310482039 -0.000008846066 -427.180328236477 -0.000017754438 -427.180328614597 -0.000000378120 -427.180328612297 0.000000002300 -427.180328663898 -0.000000051601 -427.180328664943 -0.000000001045 -427.180328665091 -0.000000000148 -427.180328665100 -0.000000000009 -427.180328665 14 4.256583810063e+02 -2.176873537900e+03 7.327403613749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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. -2.59794934e-01 -3.99563126e-01 -6.07259254e-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 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 0.014972495 0.025456953 0.020584360 0.005598754 -0.012113421 -0.011434791 -0.009456780 0.014932030 0.004668363 -0.001133206 -0.005539623 0.006443632 -0.005118213 -0.001062026 -0.005529644 -0.007502589 0.008838511 0.000293134 0.003677133 -0.010470391 0.000991005 -0.007266744 0.005933303 0.006973025 -0.005530667 -0.018596601 -0.008984574 0.004866718 -0.007803853 0.003513125 0.003890095 -0.006081900 -0.003081357 -0.005420550 0.005569289 0.000526461 0.005259036 -0.003842183 -0.007150480 -0.005278505 -0.003405460 -0.001402750 0.000381059 0.002145447 -0.006076702 0.000082381 0.006719118 -0.001185334 0.003615617 0.001843982 0.004143043 0.006332808 -0.002863453 0.003747478 -0.000630950 -0.006585457 -0.001695051 -0.006356079 0.000976750 0.002902488 0.000702365 0.004872935 0.005048920 -0.003089776 0.002040198 0.006302949 0.004302089 -0.001065451 0.004881112 -0.002951271 -0.006480461 -0.000983282 -0.000309320 0.000761914 -0.008841126 0.006364097 0.005819852 -0.014654003 0.025456953 0.007271181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -427.189433431439 -427.189450877537 -0.000017446099 -427.189450925616 -0.000000048079 -427.189451014867 -0.000000089251 -427.189451028873 -0.000000014006 -427.189451030258 -0.000000001385 -427.189451030281 -0.000000000024 -427.189451030283 -0.000000000001 -427.189451030 8 4.249037743552e+02 -2.156375990170e+03 7.229956949921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747373 -9.941491 -9.897696 -9.896371 -9.892995 -9.887341 -9.885172 -9.884756 -9.883136 -9.880128 -0.913340 -0.786157 -0.692038 -0.656930 -0.638548 -0.618137 -0.554428 -0.528960 -0.489711 -0.470048 -0.448698 -0.424021 -0.420174 -0.387170 -0.385877 -0.352854 -0.343970 -0.337743 -0.317551 -0.311046 -0.308582 -0.298143 -0.290955 -0.284637 -0.273394 -0.264417 -0.250499 -0.246263 -0.208503 0.047943 0.080157 0.085470 0.100336 0.105438 0.114819 0.117409 0.124453 0.126798 0.134843 0.153168 0.154815 0.161256 0.167185 0.174788 0.186722 0.195097 0.198656 0.201824 0.212262 0.216091 0.226005 0.241335 0.242137 0.266149 0.274545 0.288644 0.293980 0.304010 0.307697 0.315359 0.318880 0.330664 0.343385 0.373507 0.390968 0.402790 0.419544 0.433469 0.443055 0.450959 0.453177 0.465435 0.476228 0.483279 0.497126 0.511436 0.537888 0.545708 0.556391 0.596195 0.614663 0.671728 0.676986 0.722708 0.824306 0.834816 0.873018 0.894920 0.919558 0.945136 0.975959 1.002357 1.004434 1.026847 1.049314 1.062442 1.075033 1.086588 1.113820 1.141143 1.172067 1.180238 1.196976 1.205266 1.237878 1.255903 1.290416 1.343328 1.413883 1.439195 1.509079 1.710547 22.460771 22.535943 22.605313 22.631118 22.636161 22.667844 22.677729 22.685493 22.695212 41.520633 29.118601 15.960335 15.958703 15.958076 15.959052 15.958190 15.957036 15.958320 15.956202 15.957564 2.508462 1.275849 1.523277 1.370082 1.446750 1.395722 1.499295 1.371293 1.292410 1.342294 0.942870 1.304070 0.984558 1.142182 1.275316 1.070858 1.086160 1.091640 1.427212 1.218211 1.207100 1.261049 1.302558 1.278585 1.494674 1.333609 1.602766 1.402137 2.258817 1.412034 1.088361 1.360416 1.126561 1.229880 1.144284 1.169562 1.314707 1.068686 1.111865 1.143412 1.279474 1.322244 1.224915 1.254072 1.444046 1.225328 1.315153 1.217651 1.397379 1.311681 1.416268 1.558280 1.566961 1.323868 1.602958 1.573476 1.469006 1.028342 1.288443 1.385911 1.453089 1.356666 1.801955 1.652748 1.788481 1.731708 1.614224 2.379139 2.571622 2.662092 2.705271 2.486680 1.984909 1.812426 1.880856 2.252143 2.033290 1.903751 1.803180 1.710298 1.694138 1.886633 1.767323 1.991608 2.710960 2.739195 3.055361 2.913995 3.055779 2.934291 2.936003 2.936731 3.042157 3.060941 2.752038 2.924528 2.979795 2.747078 2.649899 2.608752 2.679301 2.744483 2.800470 2.708823 2.800102 2.725654 2.724308 2.822837 3.028664 2.889102 2.985910 4.837807 57.421690 57.415909 57.412486 57.410611 57.406167 57.391053 57.383612 57.370924 57.367787 105.848827 4.249037743552D+02 PT542.300S 2017-08-29T07:24:51.000+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 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 -0.415752 -0.201655 -0.128147 -0.082443 -0.533657 -0.544102 -0.504867 -0.477143 -0.160970 -0.742266 0.255570 0.240723 0.230276 0.230139 0.229587 0.229408 0.243100 0.217929 0.227707 0.233951 0.215030 0.243008 0.240598 0.231687 0.199839 0.322449 0.00000 -9.88734 -9.88517 -9.88476 -9.88314 -9.88013 -0.91334 -0.78616 -0.69204 -0.65693 -0.63855 -0.61814 -0.55443 -0.52896 -0.48971 -0.47005 -0.44870 -0.42402 -0.42017 -0.38717 -0.38588 -0.35285 -0.34397 -0.33774 -0.31755 -0.31105 -0.30858 -0.29814 -0.29095 -0.28464 -0.27339 -0.26442 -0.25050 -0.24626 -0.20850 0.04794 0.08016 0.08547 0.10034 0.10544 0.11482 0.11741 0.12445 0.12680 0.13484 0.15317 0.15482 0.16126 0.16718 0.17479 0.18672 0.19510 0.19866 0.20182 0.21226 0.21609 0.22601 0.24134 0.24214 0.26615 0.27454 0.28864 0.29398 0.30401 0.30770 0.31536 0.31888 0.33066 0.34339 0.37351 0.39097 0.40279 0.41954 0.43347 0.44306 0.45096 0.45318 0.46543 0.47623 0.48328 0.49713 0.51144 0.53789 0.54571 0.55639 0.59620 0.61466 0.67173 0.67699 0.72271 0.82431 0.83482 0.87302 0.89492 0.91956 0.94514 0.97596 1.00236 1.00443 1.02685 1.04931 1.06244 1.07503 1.08659 1.11382 1.14114 1.17207 1.18024 1.19698 1.20527 1.23788 1.25590 1.29042 1.34333 1.41388 1.43919 1.50908 1.71055 22.46077 22.53594 22.60531 22.63112 22.63616 22.66784 22.67773 22.68549 22.69521 41.52063 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74737 -9.94149 -9.89770 -9.89637 -9.89299 -9.88734 -9.88517 -9.88476 -9.88314 -9.88013 -0.91334 -0.78616 -0.69204 -0.65693 -0.63855 -0.61814 -0.55443 -0.52896 -0.48971 -0.47005 -0.44870 -0.42402 -0.42017 -0.38717 -0.38588 -0.35285 -0.34397 -0.33774 -0.31755 -0.31105 -0.30858 -0.29814 -0.29095 -0.28464 -0.27339 -0.26442 -0.25050 -0.24626 -0.20850 0.04794 0.08016 0.08547 0.10034 0.10544 0.11482 0.11741 0.12445 0.12680 0.13484 0.15317 0.15482 0.16126 0.16718 0.17479 0.18672 0.19510 0.19866 0.20182 0.21226 0.21609 0.22601 0.24134 0.24214 0.26615 0.27454 0.28864 0.29398 0.30401 0.30770 0.31536 0.31888 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-0.01304 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 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 1.13238 0.85944 0.94776 0.91590 1.21671 1.12911 1.08157 0.44476 0.39543 0.31268 1.17439 0.81409 0.72376 0.59332 0.84965 0.88209 0.86299 0.03894 0.15114 0.10207 1.17439 0.81413 0.72646 0.56683 0.88029 0.87687 0.83745 0.12362 0.11906 0.00983 1.17438 0.81407 0.72364 0.58601 0.86787 0.84978 0.88371 0.02936 0.06499 0.07239 1.17434 0.81415 0.72311 0.64324 0.88208 0.87156 0.89064 0.17480 0.16848 0.16269 1.17432 0.81419 0.72231 0.65071 0.84829 0.88081 0.91935 0.07301 0.17383 0.26327 1.17432 0.81423 0.72175 0.63763 0.89586 0.88413 0.86572 0.19646 0.17303 0.11532 1.17434 0.81423 0.72382 0.63153 0.90206 0.85335 0.88645 0.21511 0.11107 0.14491 1.17449 0.81403 0.74393 0.56381 0.82820 0.75637 0.94369 0.06430 0.02941 0.22644 1.17425 0.81431 0.72651 0.68509 0.90993 0.89040 0.91162 0.21812 0.17812 0.21393 0.51971 0.23993 0.51908 0.25188 0.51710 0.27209 0.51507 0.26314 0.51543 0.26318 0.51742 0.25817 0.51392 0.25569 0.51732 0.27485 0.51610 0.26294 0.51658 0.25840 0.51570 0.27832 0.52055 0.25155 0.50848 0.25270 0.51012 0.26344 0.50975 0.28992 0.49139 0.18927 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 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 -0.435754 -0.192439 -0.128934 -0.066200 -0.505106 -0.520096 -0.478438 -0.456883 -0.144685 -0.722277 0.240359 0.229038 0.210813 0.221789 0.221385 0.224408 0.230384 0.207833 0.220966 0.225023 0.205981 0.227906 0.238820 0.226436 0.200337 0.319334 0.00000 -3.08778036e-01 -4.23013262e-01 -6.12619632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7848 -1.0752 -1.5571 2.0486 -64.7062 -63.7444 -61.7421 -2.2167 -5.0328 -3.0239 -1.3086 -0.3468 1.6555 -2.2167 -5.0328 -3.0239 -11.3226 3.9100 0.9674 -4.5231 -4.5255 -13.9194 2.9038 3.7230 -4.2270 -8.5697 -1231.0828 -475.4936 -307.7770 8.2779 -40.1512 14.3686 -2.7035 4.7954 3.6503 -284.7709 -256.7992 -130.9969 -25.1488 -7.6683 2.9812 0 -427.189451 4.069E-9 5.975E-5 -0.9729471,-0.2578486,1.2307958,-1.6480291,-3.741728,-2.2482053 C01 [X(C9H16O1)] -0.308778 -0.4230133 -0.6126196 @ 0.000001320 -0.000268455 -0.000034915 0.000028975 0.000028399 0.000044007 -0.000076036 -0.000012266 0.000028039 0.000047926 -0.000132811 0.000019702 -0.000007845 0.000034432 0.000002632 0.000044189 0.000049943 0.000018797 0.000059252 0.000040159 -0.000056030 0.000016791 0.000013170 -0.000014378 0.000051092 0.000332043 0.000046447 -0.000088202 -0.000070278 -0.000037639 0.000003710 -0.000008477 -0.000012791 0.000000440 0.000028812 0.000020280 -0.000020652 -0.000004163 -0.000033814 -0.000012441 0.000004850 0.000003594 -0.000008923 0.000023416 -0.000006342 0.000005649 0.000029614 -0.000027220 -0.000025877 -0.000027219 0.000013078 0.000027817 -0.000026426 0.000019801 -0.000009957 -0.000037481 -0.000016581 -0.000028161 -0.000026033 0.000011741 -0.000000018 -0.000009510 0.000000309 -0.000031386 -0.000039801 -0.000001333 0.000049375 -0.000003956 0.000010221 0.000009740 -0.000003622 -0.000004479 0.000034617 0.000020159 -0.000024899 -0.000071394 0.000065500 0.000031770 124.09570000000001 AuxInfo=1/0/N:10,8,7,5,6,9,3,2,4,1/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s1s4;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000114493 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,8,7,5,6,9,3,2,4,1/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s1s4;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6717.inp" -scrdir="/scratch/" chk=000114493-Freq.chk nprocshared=8 mem=21GB #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 000114493 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 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 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 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| 0.000515 0.000096 0.020969 0.006329 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.132447e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.2870451559 132 304 132 39 39 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,7,5,6,9,3,2,4,1/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s1s4;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.925564 0.000000 4.444284 2.284198 0.000000 2.482392 1.568382 2.461269 0.000000 4.847849 1.557804 1.557386 2.409338 0.000000 3.023823 2.455365 1.557480 1.576693 2.412568 0.000000 4.448411 1.560000 2.454948 2.570657 2.404905 2.991367 0.000000 4.751515 2.456329 1.559603 3.002848 2.415168 2.528277 1.575040 0.000000 1.486222 2.645451 3.676490 1.542598 3.842574 2.612356 3.104483 3.740763 0.000000 2.484052 3.168927 4.856812 2.578923 4.613367 3.993045 3.701772 4.786051 1.539133 0.000000 4.395951 1.103049 3.336431 2.249093 2.268725 3.447775 2.243774 3.448342 3.065772 3.043562 0.000000 5.250416 3.337269 1.102739 3.449533 2.270787 2.244756 3.442972 2.243773 4.666798 5.916390 4.342094 0.000000 2.713532 2.176277 3.149703 1.113306 2.758822 2.212607 3.513339 3.980864 2.149291 2.805395 2.478950 4.001389 0.000000 5.878797 2.235691 2.239787 3.428131 1.105478 3.429348 2.665944 2.688031 4.767797 5.397993 2.682631 2.691590 3.789755 0.000000 4.998131 2.237772 2.236814 2.665141 1.105600 2.682438 3.423263 3.430522 4.198202 4.918668 2.686762 2.689291 2.563418 1.801222 0.000000 3.339926 3.230255 2.211357 2.230562 2.879394 1.104971 4.016546 3.497394 3.300976 4.623930 4.099294 2.504775 2.354246 3.910675 2.727107 0.000000 2.765655 3.213948 2.227097 2.230556 3.380280 1.104713 3.336649 2.704544 2.633218 4.156782 4.219946 2.755440 2.997841 4.311822 3.772079 1.777305 0.000000 4.088664 2.237411 3.258143 2.802004 3.392346 3.396553 1.104058 2.245986 2.736368 3.199034 2.739950 4.260370 3.807024 3.757718 4.329746 4.474808 3.459942 0.000000 5.486730 2.196213 3.187090 3.526687 2.817396 3.994115 1.105644 2.225604 4.082882 4.412410 2.494508 4.043770 4.341874 2.640669 3.849740 4.962148 4.405503 1.776466 0.000000 5.856953 3.223826 2.212726 4.024811 2.875072 3.498035 2.227631 1.105537 4.819914 5.773128 4.090744 2.504763 4.936030 2.724435 3.906088 4.355724 3.699556 2.969988 2.372324 0.000000 4.526232 3.221490 2.216801 3.349500 3.378905 2.695605 2.243799 1.105274 3.719243 4.903631 4.229948 2.736147 4.408294 3.775500 4.305699 3.683052 2.400718 2.425750 3.002352 1.783347 0.000000 2.031543 2.950574 3.666800 2.182651 4.122563 2.812001 2.820471 3.328292 1.104617 2.179110 3.526848 4.629044 3.074048 4.939514 4.704517 3.701040 2.499375 2.189459 3.816180 4.377594 3.056702 0.000000 2.664230 4.204386 5.747085 3.523626 5.653801 4.787515 4.522472 5.554244 2.179114 1.103778 4.110208 6.786640 3.772543 6.439215 5.985487 5.409496 4.742415 3.819267 5.226944 6.548904 5.496265 2.527924 0.000000 3.445765 2.901165 4.863951 2.895567 4.448529 4.336835 3.221228 4.559823 2.196692 1.105347 2.569847 5.963596 3.265475 5.043269 4.903240 5.103900 4.584140 2.693845 3.706765 5.422976 4.802553 2.527555 1.791880 0.000000 2.831675 3.443948 5.222153 2.809920 4.751776 4.306848 4.347558 5.421953 2.194453 1.107919 3.113762 6.244049 2.582844 5.561664 4.819386 4.722822 4.659006 4.057956 5.001665 6.397594 5.671827 3.105099 1.793821 1.787410 0.000000 0.992361 4.141643 4.766937 2.649694 4.966604 3.304305 4.961787 5.315801 2.024792 2.697191 4.479476 5.536496 2.452599 6.032453 4.902568 3.352208 3.299076 4.738700 5.960420 6.410920 5.237625 2.863119 2.971877 3.730642 2.635354 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:10,8,7,5,6,9,3,2,4,1/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s2;s3s7;s1s4;s9;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2872868 0.9894733 0.8824035 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= 4196 LenP2D= 15060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.31D-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= 131 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.933603800408 -426.990456940782 -0.056853140374 -427.183801448573 -0.193344507791 -427.185867856332 -0.002066407760 -427.189068486108 -0.003200629776 -427.189185409467 -0.000116923359 -427.189193555703 -0.000008146236 -427.189490089540 -0.000296533838 -427.189490468959 -0.000000379419 -427.189490464200 0.000000004759 -427.189490520854 -0.000000056654 -427.189490522313 -0.000000001459 -427.189490522414 -0.000000000101 -427.189490522405 0.000000000009 -427.189490522 14 4.249036141168e+02 -2.156375841946e+03 7.229956921511e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 2818572288 MDV= 2779968312 LenX= 2779968312 LenY= 2779950447 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714828. 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= 4.48D-15 1.23D-09 XBig12= 8.04D+01 1.71D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 4.29D+00 2.82D-01. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 6.54D-03 9.61D-03. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 1.16D-06 1.17D-04. 33 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 6.50D-11 1.02D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 3.30D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.762 0.066 91.502 1.552 -1.048 85.931 148.472 -4.851 148.778 0.991 -0.514 147.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT647.500S 2017-08-29T07:26:25.000+02:00 -18.74738 -9.94149 -9.89770 -9.89636 -9.89300 -9.88735 -9.88517 -9.88476 -9.88314 -9.88013 -0.91334 -0.78616 -0.69204 -0.65693 -0.63855 -0.61813 -0.55443 -0.52896 -0.48971 -0.47005 -0.44870 -0.42402 -0.42018 -0.38717 -0.38588 -0.35286 -0.34397 -0.33774 -0.31755 -0.31104 -0.30858 -0.29814 -0.29095 -0.28464 -0.27339 -0.26442 -0.25050 -0.24626 -0.20850 0.04794 0.08015 0.08546 0.10034 0.10544 0.11482 0.11741 0.12445 0.12680 0.13484 0.15317 0.15482 0.16126 0.16719 0.17479 0.18672 0.19510 0.19866 0.20182 0.21227 0.21609 0.22601 0.24134 0.24214 0.26615 0.27455 0.28865 0.29398 0.30401 0.30770 0.31536 0.31888 0.33067 0.34339 0.37351 0.39096 0.40279 0.41953 0.43347 0.44306 0.45096 0.45318 0.46543 0.47623 0.48326 0.49713 0.51144 0.53789 0.54570 0.55639 0.59620 0.61466 0.67173 0.67699 0.72270 0.82428 0.83479 0.87302 0.89491 0.91955 0.94513 0.97594 1.00235 1.00443 1.02684 1.04931 1.06245 1.07503 1.08659 1.11382 1.14114 1.17206 1.18024 1.19698 1.20527 1.23788 1.25590 1.29042 1.34332 1.41387 1.43920 1.50909 1.71055 22.46077 22.53594 22.60531 22.63112 22.63617 22.66785 22.67773 22.68550 22.69522 41.52063 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 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 -0.435777 -0.192627 -0.129020 -0.065842 -0.505001 -0.520123 -0.478530 -0.456889 -0.144782 -0.722301 0.240359 0.229043 0.210722 0.221789 0.221374 0.224412 0.230374 0.207877 0.221010 0.225041 0.205996 0.227934 0.238829 0.226446 0.200349 0.319335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.116442 0.047732 0.100023 0.144880 -0.061838 -0.065336 -0.049643 -0.025852 0.083152 -0.056676 0.00000 -3.01346889e-01 3.96507696e-01 6.33608027e-01 1.01762214e+02 6.59497405e-02 9.15017962e+01 1.55177536e+00 -1.04785895e+00 8.59309900e+01 -7.3458 -0.0007 -0.0007 0.0002 12.7676 22.7012 79.2485 95.2498 161.7003 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 79.1906 95.1973 161.6666 225.2241 263.6951 280.6173 315.4450 364.1807 388.6301 442.7955 459.6728 467.8408 556.2097 744.3040 754.9901 789.6600 800.9443 828.6903 852.1225 879.0542 918.6793 934.4435 941.6087 957.5098 967.3857 980.6360 1008.3313 1020.5917 1039.0399 1050.0651 1093.7066 1102.8677 1117.1459 1127.7377 1162.1257 1177.3106 1186.4365 1226.6879 1230.5157 1249.1908 1257.1899 1269.5075 1291.9242 1293.9451 1301.4368 1310.8836 1319.8247 1353.9213 1372.3022 1380.9018 1465.9679 1467.9246 1470.0092 1471.4187 1476.5807 1494.5974 2933.5153 2970.6622 2992.7877 2998.9622 3004.5969 3007.6082 3034.4408 3044.8811 3051.4122 3060.9429 3063.0620 3066.9072 3070.0428 3073.6202 3089.4344 3535.7821 3.0106 2.9210 3.2099 1.1009 2.0166 1.2185 2.4513 1.9574 2.4277 2.3207 2.2495 3.1160 3.5439 3.4015 3.0656 2.0825 1.6304 2.5021 2.7077 2.5463 2.1371 1.7900 2.0818 1.9942 1.7103 1.5689 1.7053 2.3496 1.6395 1.4987 1.5730 1.5753 1.0976 1.2593 1.5828 1.7566 1.5639 1.3877 1.5358 1.5693 1.3633 1.4982 1.5011 1.4299 1.5373 1.4918 1.4635 1.5468 1.1576 1.2284 1.0773 1.0554 1.0514 1.0921 1.0842 1.0992 1.0827 1.0374 1.0590 1.0593 1.0615 1.0625 1.0871 1.1010 1.0896 1.1016 1.0970 1.0971 1.1035 1.1032 1.0993 1.0658 0.0111 0.0156 0.0494 0.0329 0.0826 0.0565 0.1437 0.1530 0.2160 0.2681 0.2801 0.4018 0.6460 1.1103 1.0296 0.7651 0.6162 1.0124 1.1584 1.1593 1.0627 0.9209 1.0875 1.0772 0.9430 0.8889 1.0215 1.4419 1.0428 0.9736 1.1086 1.1289 0.8071 0.9436 1.2595 1.4345 1.2970 1.2303 1.3701 1.4428 1.2696 1.4226 1.4762 1.4105 1.5341 1.5104 1.5020 1.6706 1.2844 1.3801 1.3641 1.3399 1.3386 1.3932 1.3928 1.4467 5.4896 5.3940 5.5888 5.6131 5.6459 5.6628 5.8976 6.0143 5.9777 6.0814 6.0644 6.0800 6.1279 6.1407 6.1818 7.8503 0.7693 1.1784 0.3716 8.7412 2.4714 64.3723 61.2714 0.8152 5.7577 1.1978 2.0631 14.9357 0.8074 2.3746 1.1136 10.9822 0.3192 6.0071 12.4489 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