Gaussian 09 GINC-KIMIK2158 CBGUSER 000122652 EM64L-G09RevD.01 27-Aug-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 292.09956419999986 0 1 AuxInfo=1/0/N:15,13,20,17,18,12,16,19,14,2,11,10,9,8,7,4,5,6,3,1/E:(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,12.2,13.2,14.2,18.1,20.4/rA:33P4FOOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s3;s7s12;s7s9;s2s12;s8s14;s7s8;s1s3;s10s11s16;s9s10;s12;s13;s13;s15;s15;s17;s18;s18;s20;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16038.inp" -scrdir="/scratch/" chk=000122652.chk nprocshared=12 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 000122652 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 31 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 3 4 5 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 18 18 20 4 5 6 18 15 12 18 32 33 13 14 17 16 17 14 20 19 20 19 30 31 13 15 21 22 23 16 24 25 19 26 27 28 29 1.6163 1.6163 1.4996 1.7806 1.3622 1.4207 1.4212 0.9808 0.9808 1.4629 1.3538 1.3581 1.3724 1.3167 1.3415 1.3508 1.3548 1.3549 1.4056 1.011 1.0109 1.5295 1.5209 1.0974 1.0967 1.0962 1.3858 1.0913 1.0954 1.3913 1.0815 1.0941 1.0911 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 4 4 4 5 5 6 12 1 1 13 13 14 16 14 19 19 19 30 3 3 3 13 13 15 7 7 7 12 12 22 7 7 9 2 2 2 12 12 24 8 8 14 7 7 8 1 1 1 3 3 27 10 10 11 9 9 10 1 1 1 1 1 1 3 4 5 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 5 6 18 6 18 18 18 32 33 14 17 17 17 20 20 30 31 31 13 15 21 15 21 21 12 22 23 22 23 23 9 16 16 12 24 25 24 25 25 14 19 19 8 26 26 3 27 28 27 28 28 11 16 16 10 29 29 103.2853 115.2343 103.6522 115.0545 103.186 114.8262 111.5631 118.9528 118.9572 126.1903 125.3542 108.4554 104.8501 110.4641 117.506 120.3575 119.2254 120.4171 108.5467 108.1596 109.3375 111.0306 109.5412 110.182 112.3728 106.4906 107.1673 111.3306 111.252 107.963 128.2686 104.5029 127.2285 108.442 108.7707 107.1867 115.415 110.2006 106.5222 110.7251 132.4001 116.8748 111.4665 123.0661 125.4673 104.8437 110.9118 106.1433 110.899 113.0368 110.7529 120.2042 119.0938 120.7021 128.8328 115.6528 115.5144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 18 4 6 18 4 4 4 5 5 5 6 6 6 18 18 18 12 12 12 14 14 14 17 17 17 13 13 17 17 13 13 14 14 17 17 16 16 20 20 14 14 20 20 19 19 30 30 31 31 3 3 3 15 15 15 21 21 21 3 3 3 13 13 13 21 21 21 7 7 9 9 8 8 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 4 4 4 5 5 5 18 18 18 18 18 18 18 18 18 12 12 12 18 18 18 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 17 17 14 14 20 20 19 19 20 20 19 19 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 32 32 32 33 33 33 3 27 28 3 27 28 3 27 28 13 15 21 1 27 28 12 22 23 12 22 23 9 16 9 16 8 26 8 26 14 19 7 26 7 16 10 29 11 16 9 29 10 16 10 16 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 8 19 8 19 10 11 10 11 -74.6869 51.6343 177.9425 74.6394 -51.7962 -177.6382 -67.7559 172.4869 52.1227 -175.2011 65.0417 -55.3225 58.8104 -60.9468 178.6891 179.9969 -59.445 60.5485 -178.9198 -59.1541 65.9127 90.02 -32.1264 -147.4724 -90.0052 147.8484 32.5024 0.0297 -179.9749 -179.9486 0.0468 179.9667 0.0722 -0.0548 -179.9493 -0.0063 179.9798 0.0368 179.9283 179.991 -0.0034 0.021 179.947 179.9365 -0.0113 -0.0141 -179.9403 -179.927 0.02 -0.0105 179.9364 -60.7923 58.5662 179.0379 -179.5555 -60.197 60.2747 58.5284 177.8869 -61.6414 -57.1729 65.1029 -174.2118 61.8231 -175.901 -55.2158 -176.6351 -54.3593 66.326 -0.0255 179.986 179.97 -0.0186 -179.96 0.0925 0.0255 -179.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9919 LenP2D= 31469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.56D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00281 0.00479 0.00765 0.01269 0.01412 0.01619 0.01622 0.02110 0.02152 0.02193 0.02278 0.02359 0.02449 0.02539 0.02712 0.03330 0.04277 0.04686 0.04862 0.05179 0.05637 0.05705 0.05884 0.06117 0.06239 0.06745 0.07273 0.08259 0.09357 0.09479 0.09664 0.11690 0.12501 0.13121 0.13533 0.14042 0.15606 0.15864 0.15994 0.16001 0.16072 0.16230 0.16516 0.17518 0.19190 0.21753 0.22471 0.22968 0.23597 0.24719 0.24867 0.25010 0.25208 0.25374 0.26751 0.27317 0.29423 0.30267 0.33895 0.33968 0.34137 0.34187 0.34364 0.34551 0.34832 0.35446 0.35785 0.35875 0.37983 0.38255 0.41080 0.41748 0.44603 0.45364 0.45685 0.45808 0.45903 0.47782 0.49729 0.50593 0.51239 0.51407 0.51645 0.53039 0.53838 0.54521 0.57033 0.60442 0.71335 1.07679 1.90746 4.48881 RFO step: Lambda=-1.35574462D-07. 1 2 3 0.00123766 0.00000111 0.00000000 0.00000056 0.00000012 0.00000012 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 R28 R29 R30 R31 R32 R33 R34 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 A56 A57 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 3.18154 3.28241 3.03529 3.59958 2.77058 2.79259 2.75227 2.11060 1.87144 2.78470 2.63283 2.66034 2.65788 2.54283 2.58526 2.58795 2.60852 2.56211 2.57436 1.92484 1.92499 2.93511 2.89080 2.10166 2.08148 2.08096 2.68189 2.08494 2.08958 2.69518 2.05673 2.09306 2.07760 2.06497 1.85706 1.99988 1.87749 2.01921 1.69632 1.98497 2.03014 2.06008 2.00277 2.19964 2.23303 1.85046 1.81479 1.98450 2.07354 2.09361 2.07858 2.11098 1.82479 1.93961 1.93007 1.98026 1.92133 1.86873 1.96706 1.90068 1.90216 1.87226 1.91529 1.90547 2.26197 1.84687 2.17435 1.92656 1.86824 1.85694 1.93501 1.94040 1.93382 1.93514 2.30638 2.04166 1.97751 2.11774 2.18792 1.99691 1.84048 1.89203 1.96068 1.84788 1.92574 2.07030 2.07670 2.13619 2.21559 2.02807 2.03951 -2.51017 -0.25569 1.97003 1.41601 -0.82720 -2.93415 -0.63888 -2.80228 1.41856 -2.55499 1.56478 -0.49755 1.59548 -0.56793 -2.63026 2.19306 -1.94735 0.12562 -0.80481 1.29288 -2.88722 1.45661 -0.61878 -2.69588 -1.67157 2.53622 0.45912 0.00981 -3.13439 3.14040 -0.00380 3.13385 -0.01324 0.00354 3.13964 -0.00092 3.13798 -0.00162 -3.13746 -3.14148 0.00315 -0.00897 3.12765 3.14037 -0.00088 0.00807 -3.12853 -3.14020 0.00104 -0.00479 3.13645 -2.81091 -0.71904 1.34901 1.35617 -2.83514 -0.76710 -0.73753 1.35434 -2.86080 -1.34542 0.72177 2.88123 0.70494 2.77213 -1.35160 2.82829 -1.38770 0.77175 0.00304 -3.13631 -3.14099 0.00285 3.14041 -0.00082 -0.00401 3.13794 -0.00006 0.00008 -0.00009 0.00005 0.00005 -0.00007 -0.00004 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00008 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00007 0.00003 0.00004 0.00003 0.00005 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00021 -0.00005 -0.00005 -0.00008 0.00012 0.00011 -0.00018 -0.00051 0.00000 0.00013 0.00008 -0.00009 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00004 -0.00001 -0.00004 -0.00004 -0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00003 0.00000 -0.00037 0.00026 -0.00010 -0.00004 0.00017 0.00003 -0.00009 0.00024 0.00002 0.00008 -0.00009 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00014 -0.00010 -0.00020 0.00012 -0.00010 0.00013 -0.00015 -0.00005 -0.00008 -0.00003 0.00021 0.00011 0.00004 -0.00005 0.00001 -0.00004 -0.00002 -0.00007 -0.00013 0.00015 0.00010 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00002 0.00012 0.00000 -0.00008 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00023 0.00007 0.00022 -0.00049 -0.00050 -0.00063 0.00051 0.00045 0.00053 0.00086 0.00080 0.00089 0.00079 0.00073 0.00082 0.00003 0.00020 0.00017 -0.00070 -0.00062 -0.00067 0.00088 0.00104 0.00099 0.00017 0.00033 0.00028 -0.00044 -0.00062 0.00014 -0.00004 0.00059 0.00062 -0.00001 0.00002 -0.00009 -0.00014 0.00006 0.00002 -0.00022 0.00000 0.00002 0.00014 -0.00022 -0.00006 0.00001 -0.00011 0.00002 -0.00014 0.00014 -0.00002 0.00052 0.00036 0.00059 0.00049 0.00032 0.00055 0.00032 0.00016 0.00038 -0.00088 -0.00101 -0.00086 -0.00069 -0.00082 -0.00067 -0.00066 -0.00079 -0.00064 0.00008 0.00012 -0.00009 -0.00005 0.00013 0.00030 0.00008 0.00024 -0.00016 0.00018 -0.00006 0.00002 0.00009 -0.00014 -0.00006 0.00030 0.00001 0.00007 -0.00002 -0.00005 0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00016 0.00012 -0.00024 -0.00016 -0.00007 0.00016 0.00035 0.00013 -0.00012 0.00013 -0.00013 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00009 0.00006 0.00003 -0.00006 -0.00005 -0.00005 0.00003 -0.00003 0.00001 -0.00008 0.00004 0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00005 -0.00004 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00018 0.00004 -0.00016 -0.00007 0.00008 -0.00008 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00059 0.00060 0.00070 0.00094 0.00077 0.00069 -0.00157 -0.00162 -0.00147 -0.00165 -0.00171 -0.00155 -0.00149 -0.00155 -0.00139 -0.00073 -0.00072 -0.00073 0.00153 0.00167 0.00157 0.00031 0.00041 0.00039 0.00024 0.00034 0.00032 -0.00008 -0.00017 -0.00003 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-0.00010 0.00014 0.00014 0.00005 -0.00006 0.00002 0.00003 0.00002 -0.00004 0.00030 0.00005 -0.00025 -0.00008 0.00008 -0.00012 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00082 0.00067 0.00092 0.00044 0.00026 0.00006 -0.00106 -0.00118 -0.00094 -0.00078 -0.00090 -0.00067 -0.00070 -0.00082 -0.00058 -0.00070 -0.00052 -0.00056 0.00083 0.00105 0.00090 0.00119 0.00145 0.00137 0.00041 0.00067 0.00060 -0.00052 -0.00079 0.00012 -0.00015 0.00064 0.00078 -0.00002 0.00013 -0.00028 -0.00044 0.00018 0.00003 -0.00041 -0.00009 -0.00009 0.00028 -0.00038 -0.00010 0.00019 -0.00019 0.00005 -0.00024 0.00023 -0.00006 0.00053 0.00030 0.00054 0.00041 0.00017 0.00041 0.00038 0.00015 0.00039 -0.00172 -0.00187 -0.00166 -0.00143 -0.00157 -0.00137 -0.00154 -0.00168 -0.00148 0.00027 0.00041 0.00002 0.00016 0.00012 0.00041 -0.00006 0.00024 3.18159 3.28255 3.03518 3.59951 2.77080 2.79257 2.75204 2.11039 1.87145 2.78490 2.63289 2.66020 2.65788 2.54291 2.58528 2.58792 2.60851 2.56214 2.57435 1.92484 1.92499 2.93513 2.89084 2.10171 2.08146 2.08090 2.68185 2.08492 2.08952 2.69521 2.05673 2.09311 2.07759 2.06497 1.85685 2.00026 1.87715 2.01902 1.69641 1.98516 2.03039 2.06044 2.00267 2.19984 2.23280 1.85049 1.81473 1.98451 2.07351 2.09359 2.07859 2.11098 1.82501 1.93956 1.92991 1.98031 1.92118 1.86881 1.96695 1.90060 1.90208 1.87215 1.91554 1.90561 2.26203 1.84682 2.17433 1.92656 1.86817 1.85682 1.93491 1.94054 1.93396 1.93518 2.30632 2.04168 1.97754 2.11775 2.18788 1.99720 1.84053 1.89179 1.96060 1.84797 1.92562 2.07034 2.07670 2.13615 2.21561 2.02809 2.03948 -2.50935 -0.25502 1.97096 1.41646 -0.82694 -2.93409 -0.63993 -2.80346 1.41762 -2.55578 1.56388 -0.49822 1.59478 -0.56874 -2.63084 2.19236 -1.94787 0.12506 -0.80398 1.29393 -2.88632 1.45780 -0.61733 -2.69451 -1.67116 2.53689 0.45971 0.00929 -3.13518 3.14052 -0.00395 3.13449 -0.01245 0.00353 3.13977 -0.00119 3.13754 -0.00144 -3.13743 3.14130 0.00306 -0.00907 3.12793 3.13998 -0.00099 0.00826 -3.12872 -3.14015 0.00080 -0.00456 3.13639 -2.81038 -0.71874 1.34954 1.35657 -2.83497 -0.76669 -0.73715 1.35449 -2.86041 -1.34714 0.71990 2.87956 0.70351 2.77056 -1.35296 2.82676 -1.38938 0.77028 0.00331 -3.13590 -3.14097 0.00301 3.14053 -0.00041 -0.00406 3.13818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000024 0.004834 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.178570e-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 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 3 4 5 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 18 18 20 4 5 6 18 15 12 18 32 33 13 14 17 16 17 14 20 19 20 19 30 31 13 15 21 22 23 16 24 25 19 26 27 28 29 1.6836 1.737 1.6062 1.9048 1.4661 1.4778 1.4564 1.1169 0.9903 1.4736 1.3932 1.4078 1.4065 1.3456 1.3681 1.3695 1.3804 1.3558 1.3623 1.0186 1.0187 1.5532 1.5297 1.1121 1.1015 1.1012 1.4192 1.1033 1.1058 1.4262 1.0884 1.1076 1.0994 1.0927 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 6 12 1 1 13 13 14 16 14 19 19 19 30 3 3 3 13 13 15 7 7 7 12 12 22 7 7 9 2 2 2 12 12 24 8 8 14 7 7 8 1 1 1 3 3 27 10 10 11 9 9 10 1 1 1 1 1 1 3 4 5 7 7 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 5 6 18 6 18 18 18 32 33 14 17 17 17 20 20 30 31 31 13 15 21 15 21 21 12 22 23 22 23 23 9 16 16 12 24 25 24 25 25 14 19 19 8 26 26 3 27 28 27 28 28 11 16 16 10 29 29 106.4016 114.5848 107.5723 115.6924 97.1917 113.7305 116.3182 118.0336 114.7503 126.0299 127.943 106.0237 103.9798 113.7036 118.8052 119.9549 119.0939 120.9503 104.5525 111.1313 110.5851 113.4605 110.0843 107.0702 112.7045 108.9007 108.9856 107.2724 109.7378 109.1754 129.6012 105.8176 124.581 110.3839 107.042 106.3946 110.8681 111.1769 110.8 110.8751 132.1461 116.9786 113.3032 121.3374 125.3585 114.4143 105.4516 108.4054 112.3387 105.8759 110.3366 118.6196 118.9859 122.3945 126.9438 116.2001 116.8556 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 18 4 6 18 4 4 4 5 5 5 6 6 6 18 18 18 12 12 12 14 14 14 17 17 17 13 13 17 17 13 13 14 14 17 17 16 16 20 20 14 14 20 20 19 19 30 30 31 31 3 3 3 15 15 15 21 21 21 3 3 3 13 13 13 21 21 21 7 7 9 9 8 8 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 4 4 4 5 5 5 18 18 18 18 18 18 18 18 18 12 12 12 18 18 18 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 17 17 14 14 20 20 19 19 20 20 19 19 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 32 32 32 33 33 33 3 27 28 3 27 28 3 27 28 13 15 21 1 27 28 12 22 23 12 22 23 9 16 9 16 8 26 8 26 14 19 7 26 7 16 10 29 11 16 9 29 10 16 10 16 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 8 19 8 19 10 11 10 -143.8222 -14.6501 112.8746 81.1316 -47.3952 -168.1147 -36.6049 -160.559 81.2777 -146.3903 89.6555 -28.5077 91.4144 -32.5397 -150.703 125.653 -111.575 7.1972 -46.112 74.0768 -165.4258 83.4578 -35.4535 -154.4627 -95.7739 145.3148 26.3055 0.5618 -179.5871 179.9315 -0.2174 179.5566 -0.7584 0.203 179.888 -0.0525 179.7931 -0.0929 -179.7631 180.0066 0.1806 -0.5141 179.2012 179.9298 -0.0506 0.4621 -179.2515 -179.9203 0.0595 -0.2745 179.7052 -161.0534 -41.1977 77.2924 77.7027 -162.4416 -43.9515 -42.2575 77.5982 -163.9118 -77.0869 41.3542 165.0821 40.3901 158.8312 -77.4409 162.0493 -79.5096 44.2183 0.1741 -179.6974 -179.9653 0.1632 179.9324 -0.0472 -0.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 0 0 0 0 292.09956419999986 AuxInfo=1/0/N:15,13,20,17,18,12,16,19,14,2,11,10,9,8,7,4,5,6,3,1/E:(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,12.2,13.2,14.2,18.1,20.4/rA:33P4FOOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s3;s7s12;s7s9;s2s12;s8s14;s7s8;s1s3;s10s11s16;s9s10;s12;s13;s13;s15;s15;s17;s18;s18;s20;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.467058 0.000000 2.546934 2.708330 0.000000 1.616254 4.109453 3.016945 0.000000 1.616250 5.383603 3.871557 2.534787 0.000000 1.499591 5.484913 3.082188 2.632037 2.629416 0.000000 5.125588 4.207792 2.882397 5.518113 6.581664 4.967296 0.000000 6.438511 6.389411 4.658030 7.107341 7.845553 5.812325 2.210676 0.000000 4.509443 4.645155 3.162918 4.429848 6.125331 4.133750 2.425289 3.567784 0.000000 5.916347 7.057221 5.182528 6.067264 7.447247 4.950078 4.005935 3.698814 2.440430 0.000000 7.373223 8.476224 6.423984 7.915244 8.800502 6.263594 4.594323 3.040573 4.237134 2.393146 0.000000 3.874693 2.340845 1.420700 4.310374 5.008356 4.417046 2.486462 4.417001 3.723975 5.818038 6.749533 0.000000 4.918589 2.866923 2.395827 5.119915 6.260083 5.193982 1.462860 3.614682 3.051109 5.147613 6.026584 1.529472 0.000000 4.940893 4.834101 3.185344 5.218458 6.508421 4.502006 1.353842 2.269346 1.341458 2.676979 3.668610 3.359473 2.512305 0.000000 4.391960 1.362208 2.382937 4.530728 5.227781 5.323599 3.822776 5.851077 4.856381 7.131341 8.218910 1.520904 2.514360 4.703614 0.000000 5.813160 6.135522 4.283924 6.300901 7.324371 5.085449 2.166344 1.372371 2.443226 2.367304 2.430662 4.405775 3.597127 1.385809 5.846016 0.000000 6.038800 5.324898 3.909864 6.661427 7.405392 5.715687 1.358148 1.316689 3.509820 4.436836 4.277947 3.352845 2.506740 2.200366 4.699662 2.131501 0.000000 1.780617 3.234992 1.421163 2.672342 2.663802 2.767965 4.199381 5.763320 4.412335 6.220540 7.414299 2.349935 3.685787 4.487879 2.781249 5.451201 5.055129 0.000000 6.253125 7.152995 5.186689 6.664159 7.760826 5.283738 3.471509 2.528625 2.831578 1.354806 1.405572 5.570885 4.832097 2.366258 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3.716535 5.847501 6.826191 0.000000 3.858420 2.829311 2.397847 3.220226 5.372360 4.416529 1.473601 3.721682 3.135115 5.246601 6.118975 1.553191 0.000000 4.396399 4.875974 4.477334 3.442660 5.973054 4.353012 1.393231 2.326986 1.368063 2.739581 3.697549 3.364790 2.554967 0.000000 4.455019 1.466127 2.480700 4.778818 5.969742 4.511858 3.234640 4.769478 4.919803 6.756442 7.318373 1.529746 2.577666 4.273526 0.000000 5.706626 5.560083 5.738924 4.818638 7.298154 5.420743 2.243460 1.406491 2.467718 2.418186 2.443733 4.479697 3.680335 1.419193 5.062035 0.000000 5.843738 3.714408 4.803560 5.128393 7.510480 5.820629 1.407790 1.345609 3.582969 4.523377 4.349983 3.498815 2.589310 2.237361 3.661391 2.168710 0.000000 1.904815 4.399880 1.456441 2.898141 2.733830 2.944610 4.670302 6.829102 4.777471 7.081059 8.607869 2.492689 3.545597 5.096076 3.502243 6.413729 5.874543 0.000000 6.286084 6.933436 6.840684 5.373653 7.753393 5.832232 3.578082 2.589299 2.846365 1.380371 1.362295 5.645581 4.939453 2.425847 6.312103 1.426230 3.579569 7.312611 0.000000 4.519287 6.966802 5.823363 3.501612 5.731597 4.272369 3.646171 4.111914 1.369487 1.355812 3.591447 5.004787 4.478638 2.292038 6.125043 2.725439 4.460725 5.925863 2.355244 0.000000 2.593599 3.376554 2.139251 2.918562 4.286315 2.554879 2.665816 4.504800 3.201771 5.211517 6.347586 1.112148 2.199010 3.067699 2.139114 4.170800 3.703398 2.532613 5.150296 4.354138 0.000000 3.437527 3.763243 2.440834 2.462684 4.765806 4.307563 2.106251 4.358170 2.874202 5.179981 6.387843 2.154428 1.101470 2.732138 3.476534 4.034383 3.389644 3.348241 5.121049 4.222615 2.615858 0.000000 4.790030 2.359292 2.782347 4.169969 6.203968 5.432013 2.107124 4.030315 4.127907 6.114131 6.731779 2.186382 1.101194 3.391275 2.714945 4.308069 2.742359 4.144736 5.655037 5.443501 3.093226 1.795179 0.000000 4.556361 2.077243 2.618962 5.222982 5.900780 4.568978 4.276812 5.814602 5.708378 7.584312 8.244378 2.181702 3.505651 5.217739 1.103300 6.047958 4.750927 3.344781 7.230822 6.886784 2.617825 4.257922 3.644994 0.000000 4.932579 2.070600 3.430889 5.208128 6.556198 4.663272 3.126086 4.165985 4.843961 6.343709 6.645947 2.187450 2.990700 4.041087 1.105756 4.560482 3.245330 4.317103 5.767050 5.907647 2.389597 3.988522 3.225533 1.818355 0.000000 6.445513 3.179174 4.940826 5.836533 8.096527 6.496256 2.181778 2.165696 4.580155 5.607623 5.266641 3.708404 2.889315 3.272476 3.511284 3.230135 1.088374 6.167083 4.617651 5.530621 4.151089 3.819489 2.641316 4.582011 3.139337 0.000000 2.445259 4.564522 2.138753 3.779121 3.151352 2.959144 5.269766 7.280872 5.446387 7.606474 9.045148 2.910942 4.250529 5.701841 3.516541 6.923336 6.355196 1.107602 7.803163 6.521397 2.800570 4.260637 4.823583 3.047901 4.258854 6.594982 0.000000 2.481829 5.049339 2.050852 3.282598 2.645079 3.784976 5.441754 7.680950 5.477407 7.842109 9.465515 3.376936 4.196269 5.883227 4.373524 7.251760 6.680884 1.099419 8.141614 6.617994 3.568909 3.803943 4.657235 4.174822 5.282292 6.932857 1.811603 0.000000 4.449116 7.737718 6.212198 3.482376 5.378641 4.239272 4.564870 5.203116 2.095468 2.090659 4.447724 5.594081 5.190285 3.279591 6.820486 3.818069 5.495889 6.080941 3.330858 1.092737 4.878657 4.768895 6.194032 7.484107 6.689866 6.549699 6.679508 6.677101 0.000000 8.160075 7.720464 8.335318 7.321684 9.710682 7.605053 4.788952 2.814519 4.820842 3.285912 1.018579 6.997828 6.260693 4.052195 7.305492 2.654559 4.153051 8.983410 2.068589 4.418126 6.623619 6.665389 6.739557 8.260358 6.562500 4.926094 9.391719 9.864886 5.350311 0.000000 8.124493 8.822006 8.874594 7.257907 9.501567 7.493426 5.587982 4.117113 4.763234 2.539248 1.018658 7.651397 6.984572 4.485655 8.205692 3.355571 5.347015 9.280730 2.059864 3.888291 7.092626 7.169772 7.651504 9.095983 7.535502 6.280459 9.709936 10.124459 4.555227 1.772686 0.000000 2.418562 5.576813 3.659722 1.116884 3.699311 2.931688 3.046607 4.771691 1.418143 3.722482 5.621019 3.295805 2.989786 2.456485 4.732236 3.776680 4.384942 3.661924 4.260673 2.442283 2.821304 2.398004 4.022012 5.346945 4.944598 5.224958 4.441903 4.230958 2.621439 6.226214 6.145738 0.000000 2.331993 7.816580 4.894207 3.141742 0.990325 3.041749 6.669201 8.532085 5.217494 6.974285 9.124620 5.471448 6.055199 6.297803 6.739063 7.556412 8.024977 3.663201 7.834978 5.686709 4.906886 5.421116 6.954702 6.702920 7.226679 8.699831 4.002854 3.635403 5.162922 9.835945 9.448884 3.961910 0.000000 0.4234964 0.2328753 0.1626933 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9950 LenP2D= 31704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.49D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1364.63501793341 -1364.46851148843 0.166506444986 -1364.88857887510 -0.420067386668 -1365.03406999353 -0.145491118431 -1365.12014085681 -0.086070863284 -1365.12332677199 -0.003185915177 -1365.12487083700 -0.001544065015 -1365.12504356425 -0.000172727246 -1365.12505901111 -0.000015446864 -1365.12499455839 0.000064452720 -1365.12499330378 0.000001254609 -1365.12499509266 -0.000001788877 -1365.12499509045 0.000000002205 -1365.12499512347 -0.000000033013 -1365.12499512844 -0.000000004976 -1365.12499512857 -0.000000000128 -1365.12499512859 -0.000000000018 -1365.12499512858 0.000000000009 -1365.12499513 18 1.361779499593e+03 -6.863501962025e+03 2.311431343892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384677176. IVT= 187096 IEndB= 187096 NGot= 2818572288 MDV= 2440383933 LenX= 2440383933 LenY= 2440328736 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51756151e+00 -1.17157414e+00 -8.85620519e-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 29 30 31 32 33 15 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006824366 -0.028181927 -0.003674894 -0.012513124 0.014750226 0.064046810 0.016989616 0.016144784 0.010251099 -0.016529911 -0.003660121 0.060142554 -0.058682370 0.013084802 -0.029843595 0.075429978 0.055174315 -0.027290658 -0.046465472 -0.032301025 0.013243605 0.034563141 -0.000920115 -0.029504277 -0.007084323 0.002594911 0.013159873 0.009055798 0.010682397 0.000291093 -0.022799389 -0.003272499 0.017480558 -0.002669226 -0.014835140 0.000963970 0.008657208 0.005901655 0.005262726 -0.010053673 0.010737953 0.013714817 0.009568987 -0.033770368 -0.042305818 0.012021085 0.003650235 -0.007215337 0.003738789 -0.018305407 -0.019431507 -0.013280286 -0.010989589 -0.001305963 0.042591674 0.019902028 -0.020650059 -0.006761401 0.008834596 0.013250467 0.000529764 -0.005944950 -0.011633308 -0.006087118 0.001916681 0.003733331 -0.003545858 -0.005905662 -0.002048640 -0.004603510 0.004772096 -0.007958089 0.002829307 -0.010151548 -0.004887722 -0.000564503 -0.004224842 -0.002083828 -0.003849814 0.001949796 -0.009955412 -0.008619224 -0.006198418 -0.000118569 -0.001541321 0.004634601 0.004885960 -0.000526200 -0.004932436 -0.003667436 0.001628858 0.005244359 0.002358940 0.003937058 0.000875339 0.005280024 -0.002188910 0.002743273 -0.004490715 0.075429978 0.019977931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1365.21659754110 -1365.21662767253 -0.000030131427 -1365.21662679737 0.000000875158 -1365.21662794817 -0.000001150798 -1365.21662801627 -0.000000068097 -1365.21662803481 -0.000000018545 -1365.21662803563 -0.000000000815 -1365.21662803595 -0.000000000322 -1365.21662803597 -0.000000000020 -1365.21662804 9 1.359756899412e+03 -6.845395276856e+03 2.303076735803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384677176. IVT= 187096 IEndB= 187096 NGot= 2818572288 MDV= 2440383933 LenX= 2440383933 LenY= 2440328736 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.479583 -24.262331 -18.794876 -18.781056 -18.748488 -18.724694 -14.097702 -14.052476 -14.049996 -14.030762 -14.026340 -10.025532 -10.009785 -9.997608 -9.994753 -9.992251 -9.987454 -9.968711 -9.966215 -9.965898 -6.450595 -4.667866 -4.666955 -4.664898 -1.080540 -0.987443 -0.966289 -0.946272 -0.936488 -0.901708 -0.891715 -0.855257 -0.850273 -0.825955 -0.747245 -0.731644 -0.676783 -0.657247 -0.638747 -0.626269 -0.590330 -0.571233 -0.546812 -0.543438 -0.516202 -0.499165 -0.492352 -0.483635 -0.473565 -0.463724 -0.453419 -0.444042 -0.432947 -0.429170 -0.423642 -0.422384 -0.409865 -0.401020 -0.396262 -0.380037 -0.364411 -0.358762 -0.353884 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213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.47958 -24.26233 -18.79488 -18.78106 -18.74849 -18.72469 -14.09770 -14.05248 -14.05000 -14.03076 -14.02634 -10.02553 -10.00978 -9.99761 -9.99475 -9.99225 -9.98745 -9.96871 -9.96621 -9.96590 -6.45060 -4.66787 -4.66696 -4.66490 -1.08054 -0.98744 -0.96629 -0.94627 -0.93649 -0.90171 -0.89172 -0.85526 -0.85027 -0.82596 -0.74724 -0.73164 -0.67678 -0.65725 -0.63875 -0.62627 -0.59033 -0.57123 -0.54681 -0.54344 -0.51620 -0.49917 -0.49235 -0.48363 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74228 1.22727 0.95434 1.02683 1.04371 0.28860 1.82867 1.83061 1.83013 0.16590 0.16547 0.16509 0.54244 0.56664 0.56391 0.27421 0.39111 0.17994 1.13100 0.86140 1.02015 0.93425 1.41244 1.17840 1.31790 0.50441 0.40482 0.47277 1.13239 0.85937 0.94479 0.91864 1.02350 1.13596 1.24822 0.22621 0.33766 0.42475 1.13237 0.85946 0.93100 0.96900 1.06487 1.25018 1.11369 0.33492 0.57700 0.49046 1.13239 0.85950 0.93747 0.95273 1.13776 1.01215 1.28200 0.50472 0.30158 0.56564 1.13271 0.85910 0.96007 1.00880 1.15430 1.17750 0.98116 0.48772 0.51557 0.37972 1.15922 0.83097 0.83237 0.69441 1.00274 0.97213 1.10839 0.12304 0.04639 0.38058 1.15984 0.83025 0.88904 0.78189 1.07052 0.92647 0.90218 0.20784 0.02196 0.28959 1.15951 0.83061 0.85467 0.77815 1.09623 0.92838 0.98183 0.33603 -0.03460 0.35369 1.15971 0.83040 0.88460 0.72772 0.97955 1.06221 0.90162 0.03865 0.18832 0.27828 1.15906 0.83133 0.82280 0.74140 0.98424 1.01212 1.15846 0.20996 0.20463 0.47506 1.17444 0.81402 0.74589 0.55930 0.73889 0.94253 0.87260 -0.00242 0.11016 0.06258 1.17429 0.81415 0.73497 0.67958 0.74428 0.99790 0.90743 0.03676 0.25967 0.12484 1.17425 0.81410 0.76640 0.22254 0.90871 0.84399 0.84973 0.02987 -0.08078 0.17913 1.17452 0.81408 0.76170 0.61317 0.99042 0.69970 0.84768 0.19319 0.04157 0.09887 1.17419 0.81401 0.75356 0.38150 0.90059 0.86982 0.87805 0.10507 -0.00960 0.23428 1.17442 0.81417 0.78145 0.44549 0.80923 0.94474 0.80947 0.10667 0.12561 0.19826 1.17436 0.81417 0.73035 0.75830 0.86773 0.76639 0.98001 0.14138 0.09357 0.23789 1.17442 0.81406 0.78032 0.24817 0.85918 0.91200 0.77525 0.00124 0.10944 0.15237 1.17446 0.81421 0.78334 0.45245 0.85354 0.94126 0.75969 0.14452 0.15325 0.18482 0.50846 0.23204 0.50226 0.19407 0.50792 0.21722 0.51036 0.25534 0.51273 0.27707 0.50879 0.20305 0.50755 0.24183 0.50565 0.20768 0.51285 0.22654 0.48477 0.16214 0.48464 0.17198 0.40726 0.14072 0.47125 0.14186 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 29 30 31 32 33 P F O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H 1.212850 -0.237536 -0.251508 -0.722941 -0.685926 -0.656660 -0.150236 -0.079575 -0.284498 -0.051067 -0.599051 -0.017982 -0.473892 0.292065 -0.234919 -0.101477 -0.209503 -0.564145 0.173531 -0.261528 0.259498 0.303673 0.274864 0.234299 0.210200 0.288164 0.250626 0.286672 0.260615 0.353098 0.343379 0.452021 0.386888 0.00000 1.68599906e+00 -2.67019683e-01 -3.07576914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2854 -0.6787 -0.7818 4.4087 -110.3887 -127.1788 -129.6394 2.9024 -0.7226 4.7712 12.0136 -4.7765 -7.2371 2.9024 -0.7226 4.7712 230.0708 75.0224 25.6713 29.1167 31.9353 -41.3405 51.4489 -28.4067 15.6995 -21.4466 -4392.7464 -2509.8289 -474.8140 179.3650 -82.5241 -303.7866 -40.6201 53.6096 -35.6045 -1273.8187 -951.9908 -504.9041 -34.3716 26.1900 57.9431 0 -1365.216628 8.301E-9 3.62E-5 8.9318166,-3.5512322,-5.3805844,2.1578982,-0.5372693,3.547292 C01 [X(C9H13F1N5O4P1)] 1.6859991 -0.2670197 -0.3075769 @ 0.000147612 0.000014932 -0.000109401 0.000012053 -0.000041220 0.000024754 0.000003586 0.000052211 -0.000070812 -0.000075629 -0.000030912 -0.000025137 -0.000059881 0.000048872 0.000006732 -0.000059419 -0.000005029 0.000070279 0.000058625 0.000017290 -0.000009382 0.000034845 0.000008957 -0.000036973 0.000021572 -0.000002797 0.000012203 0.000010139 -0.000005922 -0.000004639 -0.000010617 0.000000306 -0.000014359 -0.000108269 -0.000024722 0.000067738 0.000004633 -0.000070737 0.000006115 0.000000714 0.000011337 -0.000015497 0.000013754 0.000045071 -0.000036685 -0.000019471 -0.000004226 0.000006849 -0.000066417 0.000000452 0.000046270 0.000063108 -0.000088048 0.000053198 0.000023784 0.000018452 0.000049373 -0.000032564 -0.000002928 -0.000028486 0.000013047 0.000011130 0.000000850 -0.000005877 0.000009871 -0.000005999 0.000013671 0.000015416 -0.000001733 -0.000001911 -0.000011121 0.000010840 -0.000006618 -0.000004501 0.000009679 0.000001927 0.000001315 -0.000001470 -0.000011261 -0.000012294 -0.000000538 0.000003979 0.000020667 -0.000007572 0.000003916 0.000000159 0.000007745 0.000000056 0.000000747 0.000001427 0.000001069 0.000000391 -0.000001219 0.000020650 0.000027046 -0.000008587 0.000005193 -0.000000165 0.000004440 292.09956419999986 AuxInfo=1/0/N:15,13,20,17,18,12,16,19,14,2,11,10,9,8,7,4,5,6,3,1/E:(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,12.2,13.2,14.2,18.1,20.4/rA:33P4FOOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s3;s7s12;s7s9;s2s12;s8s14;s7s8;s1s3;s10s11s16;s9s10;s12;s13;s13;s15;s15;s17;s18;s18;s20;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000122652 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H13FN5O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.09956419999986 0 1 AuxInfo=1/0/N:15,13,20,17,18,12,16,19,14,2,11,10,9,8,7,4,5,6,3,1/E:(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,12.2,13.2,14.2,18.1,20.4/rA:33P4FOOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s3;s7s12;s7s9;s2s12;s8s14;s7s8;s1s3;s10s11s16;s9s10;s12;s13;s13;s15;s15;s17;s18;s18;s20;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3251.inp" -scrdir="/scratch/" chk=000122652-Freq.chk nprocshared=12 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 000122652 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 31 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000181 0.000050 0.061860 0.013734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.636685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.3450178543 234 544 234 79 79 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 33 33 33 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 0 0 0 0 0 292.09956419999986 AuxInfo=1/0/N:15,13,20,17,18,12,16,19,14,2,11,10,9,8,7,4,5,6,3,1/E:(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,12.2,13.2,14.2,18.1,20.4/rA:33P4FOOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s3;s7s12;s7s9;s2s12;s8s14;s7s8;s1s3;s10s11s16;s9s10;s12;s13;s13;s15;s15;s17;s18;s18;s20;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553758 0.000000 2.836003 3.092445 0.000000 1.683597 5.616555 3.163581 0.000000 1.736979 6.984659 3.994626 2.739178 0.000000 1.606204 5.848451 3.736287 2.768483 2.831269 0.000000 4.521101 3.579887 3.713302 3.729133 6.149694 4.682504 0.000000 6.484386 4.981070 5.914504 5.699681 8.150489 6.241857 2.300287 0.000000 3.638980 5.704201 4.518768 2.531575 5.036794 3.669416 2.498530 3.637190 0.000000 5.759734 7.532918 6.856521 4.813810 7.038189 5.315141 4.111348 3.781394 2.438374 0.000000 7.604967 7.866198 8.092785 6.734424 9.076373 7.040107 4.686633 3.101725 4.207779 2.358545 0.000000 3.159333 2.460087 1.477774 3.268611 4.719415 3.525870 2.520069 4.563306 3.716535 5.847501 6.826191 0.000000 3.858420 2.829310 2.397847 3.220226 5.372360 4.416529 1.473602 3.721682 3.135116 5.246601 6.118975 1.553191 0.000000 4.396399 4.875973 4.477334 3.442660 5.973054 4.353011 1.393231 2.326986 1.368064 2.739581 3.697549 3.364790 2.554967 0.000000 4.455019 1.466128 2.480700 4.778819 5.969742 4.511858 3.234641 4.769478 4.919804 6.756442 7.318373 1.529745 2.577666 4.273526 0.000000 5.706626 5.560083 5.738924 4.818638 7.298153 5.420742 2.243460 1.406491 2.467718 2.418186 2.443733 4.479697 3.680335 1.419193 5.062035 0.000000 5.843737 3.714408 4.803560 5.128393 7.510480 5.820628 1.407790 1.345609 3.582970 4.523377 4.349982 3.498815 2.589310 2.237360 3.661391 2.168710 0.000000 1.904815 4.399880 1.456441 2.898141 2.733830 2.944611 4.670303 6.829102 4.777471 7.081059 8.607869 2.492689 3.545597 5.096075 3.502243 6.413728 5.874543 0.000000 6.286085 6.933436 6.840684 5.373653 7.753393 5.832231 3.578081 2.589299 2.846366 1.380372 1.362294 5.645582 4.939454 2.425848 6.312103 1.426230 3.579568 7.312611 0.000000 4.519288 6.966802 5.823363 3.501611 5.731597 4.272369 3.646171 4.111915 1.369487 1.355812 3.591447 5.004788 4.478639 2.292039 6.125044 2.725439 4.460725 5.925863 2.355245 0.000000 2.593599 3.376554 2.139252 2.918562 4.286315 2.554879 2.665817 4.504800 3.201771 5.211517 6.347585 1.112149 2.199010 3.067699 2.139114 4.170800 3.703397 2.532613 5.150296 4.354138 0.000000 3.437526 3.763243 2.440834 2.462684 4.765806 4.307562 2.106251 4.358171 2.874202 5.179981 6.387842 2.154428 1.101470 2.732138 3.476534 4.034383 3.389644 3.348241 5.121050 4.222615 2.615857 0.000000 4.790031 2.359292 2.782347 4.169969 6.203968 5.432013 2.107124 4.030315 4.127907 6.114131 6.731778 2.186383 1.101194 3.391275 2.714945 4.308069 2.742359 4.144736 5.655037 5.443501 3.093226 1.795179 0.000000 4.556360 2.077244 2.618962 5.222982 5.900779 4.568978 4.276812 5.814602 5.708378 7.584311 8.244378 2.181701 3.505651 5.217738 1.103300 6.047958 4.750927 3.344781 7.230821 6.886784 2.617825 4.257921 3.644994 0.000000 4.932579 2.070600 3.430889 5.208128 6.556197 4.663271 3.126087 4.165985 4.843962 6.343709 6.645947 2.187450 2.990700 4.041087 1.105756 4.560482 3.245330 4.317103 5.767050 5.907648 2.389597 3.988522 3.225534 1.818354 0.000000 6.445513 3.179173 4.940826 5.836533 8.096527 6.496256 2.181778 2.165696 4.580156 5.607624 5.266641 3.708404 2.889315 3.272475 3.511285 3.230135 1.088375 6.167083 4.617651 5.530622 4.151089 3.819489 2.641315 4.582010 3.139337 0.000000 2.445259 4.564523 2.138753 3.779122 3.151351 2.959144 5.269766 7.280872 5.446386 7.606474 9.045147 2.910941 4.250529 5.701841 3.516541 6.923336 6.355196 1.107602 7.803163 6.521397 2.800570 4.260637 4.823583 3.047901 4.258854 6.594982 0.000000 2.481830 5.049338 2.050852 3.282599 2.645079 3.784977 5.441754 7.680950 5.477407 7.842109 9.465514 3.376935 4.196269 5.883227 4.373523 7.251760 6.680884 1.099419 8.141614 6.617994 3.568909 3.803942 4.657235 4.174821 5.282291 6.932857 1.811602 0.000000 4.449117 7.737718 6.212199 3.482376 5.378642 4.239272 4.564870 5.203116 2.095468 2.090658 4.447723 5.594082 5.190286 3.279592 6.820486 3.818069 5.495888 6.080942 3.330859 1.092736 4.878658 4.768895 6.194032 7.484107 6.689867 6.549699 6.679508 6.677102 0.000000 8.160075 7.720464 8.335317 7.321683 9.710681 7.605053 4.788951 2.814519 4.820842 3.285912 1.018579 6.997828 6.260692 4.052195 7.305492 2.654559 4.153051 8.983410 2.068588 4.418126 6.623618 6.665388 6.739556 8.260357 6.562499 4.926095 9.391718 9.864885 5.350310 0.000000 8.124494 8.822006 8.874594 7.257907 9.501567 7.493426 5.587982 4.117113 4.763235 2.539249 1.018658 7.651398 6.984573 4.485655 8.205692 3.355572 5.347015 9.280730 2.059865 3.888292 7.092626 7.169772 7.651504 9.095983 7.535502 6.280459 9.709937 10.124459 4.555228 1.772685 0.000000 2.418563 5.576813 3.659723 1.116884 3.699311 2.931688 3.046607 4.771691 1.418142 3.722482 5.621019 3.295806 2.989787 2.456485 4.732236 3.776679 4.384942 3.661924 4.260674 2.442282 2.821304 2.398003 4.022013 5.346945 4.944598 5.224959 4.441903 4.230958 2.621439 6.226214 6.145738 0.000000 2.331994 7.816580 4.894207 3.141742 0.990325 3.041749 6.669202 8.532085 5.217494 6.974285 9.124619 5.471448 6.055200 6.297803 6.739063 7.556412 8.024977 3.663201 7.834978 5.686709 4.906886 5.421116 6.954703 6.702920 7.226679 8.699831 4.002854 3.635403 5.162923 9.835945 9.448884 3.961910 0.000000 C9H13FN5O4P 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 0 0 0 0 0 292.09956419999986 AuxInfo=1/0/N:15,13,20,17,18,12,16,19,14,2,11,10,9,8,7,4,5,6,3,1/E:(16,17)/CRV:3.3,4.3,7.3,8.3,9.3,12.2,13.2,14.2,18.1,20.4/rA:33P4FOOOO1NN2N2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s3;s7s12;s7s9;s2s12;s8s14;s7s8;s1s3;s10s11s16;s9s10;s12;s13;s13;s15;s15;s17;s18;s18;s20;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234964 0.2328753 0.1626933 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= 11325 NPrTT= 57749 LenC2= 9950 LenP2D= 31704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.49D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1364.73499237015 -1364.10329129226 0.631701077899 -1364.79581590778 -0.692524615528 -1365.10158914083 -0.305773233041 -1365.17681234336 -0.075223202531 -1365.21269795777 -0.035885614410 -1365.21619295986 -0.003495002094 -1365.21661302169 -0.000420061835 -1365.21664151798 -0.000028496284 -1365.21664740567 -0.000005887696 -1365.21665714270 -0.000009737022 -1365.21664950137 0.000007641322 -1365.21665820561 -0.000008704238 -1365.21665829977 -0.000000094156 -1365.21665838433 -0.000000084557 -1365.21665839243 -0.000000008109 -1365.21665839349 -0.000000001055 -1365.21665839353 -0.000000000038 -1365.21665839356 -0.000000000033 -1365.21665839 19 1.359756714199e+03 -6.845395038925e+03 2.303076648478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384677560. IVT= 187480 IEndB= 187480 NGot= 2818572288 MDV= 2440383549 LenX= 2440383549 LenY= 2440328352 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500006. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.99D+02 1.23D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.65D+02 2.26D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.38D-01 7.21D-02. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.11D-04 1.88D-03. 87 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 8.88D-08 2.65D-05. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.84D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.15D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.806 -2.637 185.634 17.351 -3.199 104.515 392.335 -10.344 352.794 66.205 -14.857 211.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2368S 2017-08-27T13:34:04.000+02:00 -76.47958 -24.26233 -18.79489 -18.78105 -18.74848 -18.72469 -14.09770 -14.05248 -14.05000 -14.03076 -14.02635 -10.02554 -10.00979 -9.99762 -9.99475 -9.99226 -9.98746 -9.96872 -9.96622 -9.96589 -6.45059 -4.66786 -4.66695 -4.66489 -1.08054 -0.98744 -0.96630 -0.94627 -0.93649 -0.90171 -0.89172 -0.85526 -0.85027 -0.82596 -0.74725 -0.73164 -0.67678 -0.65725 -0.63875 -0.62627 -0.59033 -0.57123 -0.54681 -0.54344 -0.51620 -0.49917 -0.49235 -0.48364 -0.47357 -0.46373 -0.45342 -0.44404 -0.43295 -0.42917 -0.42364 -0.42238 -0.40987 -0.40102 -0.39626 -0.38004 -0.36441 -0.35876 -0.35388 -0.33626 -0.32461 -0.31129 -0.30698 -0.29724 -0.28140 -0.27569 -0.27415 -0.26953 -0.25869 -0.25239 -0.23855 -0.23588 -0.22844 -0.22101 -0.21335 -0.09353 -0.06684 -0.03881 -0.02097 -0.00848 0.01000 0.04002 0.05124 0.05309 0.06584 0.06869 0.07433 0.07877 0.08300 0.08908 0.09483 0.10363 0.10419 0.11384 0.12512 0.12984 0.13360 0.14726 0.15070 0.15999 0.16682 0.17137 0.18290 0.20082 0.20167 0.21163 0.21995 0.22981 0.23505 0.24052 0.25050 0.25810 0.26136 0.27082 0.27315 0.28485 0.28548 0.30443 0.31140 0.31238 0.31618 0.31879 0.33475 0.34218 0.34766 0.36238 0.36830 0.38413 0.38578 0.39709 0.40474 0.40766 0.42093 0.42844 0.44551 0.45488 0.45923 0.46709 0.48472 0.49099 0.49794 0.50834 0.52379 0.54619 0.56197 0.57616 0.59152 0.60261 0.61140 0.62481 0.62836 0.64090 0.66002 0.66480 0.67861 0.68966 0.71465 0.74662 0.75226 0.76420 0.77011 0.78523 0.79395 0.80711 0.81053 0.82903 0.83250 0.83658 0.84165 0.87766 0.89163 0.90398 0.91044 0.92442 0.93711 0.95376 0.96351 0.98934 1.00589 1.00928 1.02505 1.03440 1.05471 1.07521 1.07999 1.09381 1.12847 1.13243 1.13838 1.14886 1.17385 1.19488 1.20973 1.25563 1.29876 1.33279 1.35346 1.38743 1.44435 1.45036 1.49272 1.54193 1.57140 1.66983 1.76932 1.86617 4.66751 4.69098 4.70471 6.24323 22.32046 22.40617 22.42886 22.47617 22.51236 22.54256 22.57564 22.60357 22.67888 31.42393 31.44844 31.49347 31.51817 31.53934 41.43757 41.48058 41.50629 41.57135 52.93182 166.59613 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 29 30 31 32 33 P F O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H 1.213055 -0.237502 -0.251472 -0.722990 -0.685949 -0.656705 -0.150317 -0.079678 -0.284249 -0.050955 -0.599059 -0.017953 -0.473953 0.291768 -0.235069 -0.101100 -0.209392 -0.564270 0.173432 -0.261757 0.259508 0.303659 0.274911 0.234324 0.210235 0.288147 0.250642 0.286693 0.260640 0.353106 0.343387 0.451982 0.386884 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P F O O O O N N N N N C C C C C C C C C 1.213055 -0.237502 -0.251472 -0.271008 -0.299065 -0.656705 -0.150317 -0.079678 -0.284249 -0.050955 0.097433 0.241555 0.104616 0.291768 0.209490 -0.101100 0.078755 -0.026935 0.173432 -0.001117 0.00000 1.68765293e+00 3.22640951e-01 2.37177602e-01 2.17805661e+02 -2.63709332e+00 1.85634396e+02 1.73509708e+01 -3.19860629e+00 1.04515086e+02 -7.1887 -0.0016 -0.0012 -0.0010 1.7178 6.8270 24.5142 45.3373 47.3533 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8096 45.2987 47.3199 53.8692 78.3074 95.8892 130.1046 136.0546 152.3154 158.9807 173.8702 205.8300 212.4076 251.3684 254.8568 263.8966 304.4870 307.1838 321.9223 337.1349 344.0495 368.2995 422.5280 451.0982 529.7591 530.2040 551.8789 560.6281 568.6921 581.4740 616.8915 640.0726 650.2532 670.2876 692.4229 710.8880 744.8344 789.9041 794.1771 827.4869 837.8018 868.6399 892.4661 894.7527 916.3234 929.4182 964.8613 986.7320 1013.8726 1024.7525 1031.5816 1041.1411 1064.0008 1109.6918 1133.1276 1172.5055 1196.7803 1207.2084 1222.1815 1238.9920 1264.3597 1296.8646 1305.3204 1328.8437 1338.6167 1344.9562 1351.4645 1367.1683 1377.2225 1379.1506 1389.3442 1403.6740 1424.5825 1433.7756 1449.2777 1467.3131 1491.5183 1547.3350 1585.4791 1637.7229 1727.7094 2948.1853 2995.5073 3018.6026 3051.7882 3097.4112 3122.1150 3127.1190 3183.2102 3233.7703 3532.9621 3600.9354 3686.2504 7.0329 7.9838 6.5831 5.8543 7.4176 5.2322 6.2508 6.4516 5.0448 1.8689 7.3904 5.9779 5.5239 3.8664 2.0317 4.1437 6.7519 4.0809 4.6816 3.6796 3.4719 7.9064 3.4451 7.9320 3.6989 9.0223 2.5481 1.2543 1.2867 4.4544 4.4547 4.9739 4.3190 8.3346 7.0910 6.6311 6.4710 4.5270 3.9513 11.3351 1.5140 3.7861 1.7777 8.3271 2.6652 1.4409 2.3733 1.8475 2.5374 3.8507 2.7162 4.1954 3.5129 2.6124 2.1632 2.0110 1.5206 1.2305 1.1722 2.3182 1.8447 2.0866 1.2204 2.6995 1.3397 1.5594 1.9217 1.1498 1.4182 1.6692 1.2666 6.7694 1.0813 2.5666 1.0956 1.5995 2.1459 5.0401 1.7910 2.7497 1.2865 1.0856 1.0640 1.0586 1.0597 1.1087 1.1064 1.0991 1.0935 1.0994 1.0447 1.0661 1.1057 0.0023 0.0097 0.0087 0.0100 0.0268 0.0283 0.0623 0.0704 0.0690 0.0278 0.1316 0.1492 0.1468 0.1439 0.0777 0.1700 0.3688 0.2269 0.2859 0.2464 0.2421 0.6319 0.3624 0.9510 0.6116 1.4944 0.4572 0.2323 0.2452 0.8874 0.9988 1.2006 1.0760 2.2063 2.0031 1.9744 2.1152 1.6642 1.4683 4.5730 0.6261 1.6831 0.8343 3.9278 1.3185 0.7333 1.3017 1.0598 1.5367 2.3825 1.7030 2.6794 2.3432 1.8953 1.6365 1.6289 1.2832 1.0565 1.0316 2.0967 1.7375 2.0677 1.2251 2.8085 1.4144 1.6620 2.0680 1.2663 1.5849 1.8706 1.4405 7.8584 1.2929 3.1086 1.3558 2.0290 2.8126 7.1099 2.6526 4.3452 2.2626 5.5593 5.6251 5.6832 5.8147 6.2668 6.3543 6.3327 6.5284 6.7736 7.6826 8.1448 8.8519 1.7539 2.5927 1.0596 2.1688 2.5610 5.3253 4.6346 1.9017 12.1138 40.5776 24.5806 9.6645 9.9556 11.4180 38.1655 15.4125 15.5652 19.6675 20.9476 174.2027 23.7942 12.1927 16.0525 25.4538 1.8604 33.9514 47.1995 93.9516 109.4261 14.0904 1.7469 37.6708 58.2274 18.7291 216.4180 79.7091 60.4701 9.7798 8.1899 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