Gaussian 09 GINC-KIMIK2125 CBGUSER 000036386 EM64L-G09RevD.01 5-May-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 200.1518999999999 0 1 AuxInfo=1/0/N:15,10,16,13,14,11,12,6,8,9,7,4,5,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.2/rA:34ONN2CC3CC3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s1;s9;s7;s7;s11;s12;s10;s13s14;s4;s6;s6;s8;s8;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15166.inp" -scrdir="/scratch/" chk=000036386.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036386 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 1 1 2 2 2 3 3 4 4 4 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 4 9 5 6 22 5 8 5 7 17 8 18 19 11 12 20 21 10 23 24 15 25 26 13 27 14 28 16 29 16 30 31 32 33 34 1.4183 1.4222 1.3618 1.4317 1.0126 1.3089 1.4956 1.4935 1.5073 1.0979 1.5361 1.0939 1.0937 1.3871 1.3871 1.0953 1.0951 1.521 1.0946 1.0965 1.5181 1.0968 1.0966 1.3949 1.0861 1.3949 1.0863 1.3946 1.0861 1.395 1.086 1.0947 1.0945 1.0947 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 4 5 5 6 5 1 1 1 5 5 7 2 2 3 2 2 2 8 8 18 4 4 11 3 3 3 6 6 20 1 1 1 10 10 23 9 9 9 15 15 25 7 7 13 7 7 14 11 11 16 12 12 16 10 10 10 31 31 32 13 13 14 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 9 6 22 22 8 5 7 17 7 17 17 3 4 4 8 18 19 18 19 19 11 12 12 6 20 21 20 21 21 10 23 24 23 24 24 15 25 26 25 26 26 13 27 27 14 28 28 16 29 29 16 30 30 31 32 33 32 33 33 14 34 34 111.6445 110.0693 126.2128 123.6937 103.8617 107.6679 110.396 108.1345 111.4964 110.0937 108.9907 116.8667 121.1614 121.9609 101.2521 111.3058 111.6767 111.4264 111.6068 109.4031 119.4292 119.4428 121.128 107.8886 109.2486 109.5403 110.9253 110.972 108.2472 108.864 111.8047 109.6522 107.5852 109.9602 108.9443 111.8458 109.6123 109.5804 109.8135 109.8683 105.9484 119.4356 121.9901 118.571 119.4329 121.1268 119.4401 120.0028 120.0117 119.9852 119.9949 120.0102 119.9948 111.0382 110.273 110.9998 108.0498 108.3071 108.0644 120.0057 120.0047 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 6 6 22 22 5 5 5 22 22 22 8 8 5 5 5 1 1 7 7 17 17 1 1 5 5 17 17 2 2 2 18 18 18 19 19 19 4 4 12 12 4 4 11 11 1 1 1 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 7 7 27 27 7 7 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 9 9 9 5 5 5 5 6 6 6 6 6 6 5 5 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 5 7 17 10 23 24 3 4 3 4 8 18 19 8 18 19 2 4 6 20 21 2 3 2 3 2 3 11 12 11 12 11 12 3 20 21 3 20 21 3 20 21 13 27 13 27 14 28 14 28 15 25 26 15 25 26 15 25 26 31 32 33 31 32 33 31 32 33 16 29 16 29 16 30 16 30 14 34 14 34 13 34 13 34 -58.0836 179.9962 60.8458 179.9969 61.2744 -59.667 -0.5799 178.2364 -178.8352 -0.0189 1.8643 -116.65 120.7524 -179.8275 61.6581 -60.9394 -1.0782 -179.8843 2.2011 -118.4776 123.1073 117.9277 -63.3169 -120.8373 57.9181 0.2595 179.0149 29.6585 -150.3686 -89.9744 89.9985 148.2878 -31.7393 -2.4528 117.1703 -122.4604 115.9745 -124.4024 -4.0331 -121.3912 -1.7681 118.6012 179.9846 0.6577 0.0122 -179.3147 -179.9824 -0.1208 -0.01 179.8516 -179.3829 -57.342 58.5287 -58.0467 63.9942 179.8649 60.4713 -177.4878 -61.6171 60.4677 -179.7987 -60.0717 -61.4578 58.2758 178.0028 -177.6092 -57.8756 61.8515 -0.0096 -179.8402 179.3403 -0.4903 0.0052 179.9529 -179.8588 0.089 0.005 -179.9419 179.8356 -0.1113 -0.0027 179.9442 -179.9505 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8075 LenP2D= 26447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.52D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00180 0.00276 0.00450 0.00492 0.00527 0.00773 0.01553 0.01783 0.01932 0.02157 0.02160 0.02170 0.02179 0.02219 0.02244 0.02270 0.02298 0.02635 0.03733 0.04645 0.04906 0.04973 0.05327 0.05474 0.05581 0.05629 0.05662 0.06096 0.06516 0.07364 0.08260 0.08300 0.08783 0.08938 0.10958 0.11302 0.11724 0.12165 0.13602 0.15264 0.15962 0.15971 0.16003 0.16008 0.16018 0.16058 0.16070 0.16164 0.19648 0.20146 0.21851 0.22007 0.22071 0.22210 0.23310 0.23587 0.23863 0.25219 0.26803 0.28051 0.28997 0.30311 0.30884 0.32474 0.33948 0.33978 0.34049 0.34105 0.34163 0.34241 0.34266 0.34296 0.34303 0.34339 0.34373 0.34538 0.35178 0.35236 0.35269 0.35284 0.35337 0.35555 0.37231 0.37755 0.39601 0.42684 0.43187 0.45705 0.46394 0.46576 0.46987 0.47993 0.48807 0.50451 0.62312 RFO step: Lambda=-1.27896629D-08. 1 2 0.00090523 0.00000048 0.00000396 0.00000395 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 R35 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 A58 A59 A60 A61 A62 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 2.77733 2.78771 2.62540 2.79387 1.92277 2.49347 2.85450 2.87783 2.89787 2.09925 2.98875 2.09221 2.09077 2.67309 2.67926 2.08814 2.08753 2.89415 2.10058 2.10166 2.91902 2.09139 2.09051 2.67324 2.06592 2.66770 2.07245 2.67083 2.07154 2.67441 2.07118 2.09053 2.08710 2.09037 2.07119 1.97013 1.91752 2.16163 2.20373 1.84608 1.92896 1.89436 1.92391 1.94772 1.86058 1.90831 2.03220 2.08751 2.16272 1.75871 1.94907 1.94680 1.96012 1.95776 1.89042 2.11593 2.07972 2.08727 1.86964 1.90429 1.90680 1.94908 1.95527 1.87821 1.87859 1.91886 1.90950 1.93564 1.93492 1.88644 1.95169 1.89982 1.89770 1.92320 1.92425 1.86484 2.09520 2.07572 2.11226 2.09802 2.08179 2.10334 2.10095 2.08827 2.09395 2.09841 2.08970 2.09508 1.94362 1.93486 1.94214 1.88036 1.88034 1.87974 2.08651 2.09884 2.09784 -1.24980 2.89210 0.80251 -3.11683 1.05616 -1.01295 0.00256 -3.09898 -3.11436 0.06728 0.01773 -2.06669 2.09839 3.13390 1.04949 -1.06861 -0.02281 3.07682 0.03255 -2.08008 2.15408 -0.68179 2.50302 1.42802 -1.67035 -2.77265 0.41217 -0.10304 3.06332 -2.23292 0.93344 1.99626 -1.12056 -0.02985 2.05421 -2.12060 2.04657 -2.15255 -0.04417 -2.10258 -0.01852 2.08986 -3.12036 0.01776 -0.00364 3.13448 3.11771 -0.03263 0.00047 3.13332 3.13300 -1.02125 1.00420 -1.05055 1.07839 3.10384 1.04522 -3.10904 -1.08359 1.04873 -3.14110 -1.04952 -1.06672 1.02663 3.11822 -3.12096 -1.02761 1.06397 0.00440 -3.14019 -3.13364 0.00495 0.00197 -3.13926 -3.13077 0.01119 -0.00195 3.13859 -3.14054 0.00001 -0.00123 3.14141 3.13999 -0.00055 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00004 -0.00006 0.00000 -0.00004 0.00005 0.00000 -0.00005 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00017 0.00002 -0.00001 0.00005 0.00004 0.00003 0.00005 0.00005 0.00004 0.00002 0.00002 0.00000 0.00006 0.00006 0.00005 0.00009 0.00009 0.00008 0.00006 0.00007 0.00006 0.00002 0.00000 0.00011 0.00009 0.00002 0.00002 0.00005 0.00005 0.00002 0.00004 0.00004 0.00006 -0.00004 -0.00006 -0.00004 -0.00006 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00004 -0.00005 0.00004 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00005 -0.00004 -0.00006 -0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00006 0.00005 0.00008 -0.00019 -0.00004 0.00004 0.00002 -0.00009 0.00008 0.00001 0.00004 0.00006 -0.00002 0.00003 -0.00011 0.00010 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00006 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00031 -0.00014 -0.00027 0.00037 0.00039 0.00035 -0.00005 -0.00014 -0.00014 -0.00022 0.00015 0.00015 0.00022 0.00024 0.00024 0.00031 -0.00008 0.00000 0.00017 0.00015 0.00014 0.00032 0.00024 0.00029 0.00021 0.00021 0.00013 0.00126 0.00099 0.00127 0.00101 0.00141 0.00115 -0.00019 -0.00020 -0.00016 -0.00014 -0.00015 -0.00011 -0.00028 -0.00029 -0.00025 -0.00026 -0.00041 0.00000 -0.00015 0.00029 0.00020 0.00003 -0.00006 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00012 0.00014 0.00013 0.00016 0.00017 0.00016 0.00014 0.00015 0.00015 -0.00004 -0.00002 0.00012 0.00014 -0.00002 0.00002 0.00007 0.00011 0.00004 0.00007 0.00002 0.00005 -0.00001 -0.00004 -0.00005 -0.00008 2.77728 2.78769 2.62546 2.79377 1.92275 2.49339 2.85449 2.87787 2.89778 2.09922 2.98877 2.09224 2.09079 2.67305 2.67929 2.08812 2.08752 2.89417 2.10058 2.10166 2.91901 2.09139 2.09050 2.67325 2.06593 2.66768 2.07245 2.67082 2.07153 2.67443 2.07118 2.09053 2.08710 2.09037 2.07118 1.97016 1.91751 2.16168 2.20371 1.84608 1.92903 1.89440 1.92399 1.94753 1.86054 1.90836 2.03221 2.08742 2.16280 1.75873 1.94911 1.94685 1.96010 1.95779 1.89031 2.11603 2.07964 2.08726 1.86963 1.90428 1.90679 1.94910 1.95526 1.87823 1.87859 1.91888 1.90949 1.93561 1.93491 1.88647 1.95172 1.89978 1.89770 1.92320 1.92426 1.86485 2.09521 2.07577 2.11219 2.09803 2.08183 2.10329 2.10096 2.08825 2.09398 2.09840 2.08970 2.09508 1.94362 1.93486 1.94214 1.88037 1.88034 1.87973 2.08650 2.09884 2.09784 -1.25011 2.89196 0.80224 -3.11646 1.05654 -1.01261 0.00250 -3.09912 -3.11451 0.06706 0.01787 -2.06654 2.09861 3.13415 1.04973 -1.06830 -0.02288 3.07682 0.03272 -2.07993 2.15423 -0.68147 2.50326 1.42831 -1.67014 -2.77244 0.41229 -0.10179 3.06431 -2.23165 0.93445 1.99768 -1.11941 -0.03004 2.05401 -2.12076 2.04643 -2.15270 -0.04428 -2.10286 -0.01881 2.08961 -3.12062 0.01735 -0.00364 3.13433 3.11800 -0.03243 0.00050 3.13326 3.13299 -1.02128 1.00417 -1.05056 1.07836 3.10381 1.04522 -3.10905 -1.08361 1.04886 -3.14096 -1.04939 -1.06656 1.02680 3.11838 -3.12082 -1.02746 1.06412 0.00437 -3.14021 -3.13353 0.00508 0.00195 -3.13924 -3.13070 0.01130 -0.00191 3.13866 -3.14052 0.00006 -0.00124 3.14137 3.13994 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003807 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.043606e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 4 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 4 9 5 6 22 5 8 5 7 17 8 18 19 11 12 20 21 10 23 24 15 25 26 13 27 14 28 16 29 16 30 31 32 33 34 1.4697 1.4752 1.3893 1.4785 1.0175 1.3195 1.5105 1.5229 1.5335 1.1109 1.5816 1.1071 1.1064 1.4145 1.4178 1.105 1.1047 1.5315 1.1116 1.1122 1.5447 1.1067 1.1062 1.4146 1.0932 1.4117 1.0967 1.4133 1.0962 1.4152 1.096 1.1063 1.1044 1.1062 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 4 5 5 6 5 1 1 1 5 5 7 2 2 3 2 2 2 8 8 18 4 4 11 3 3 3 6 6 20 1 1 1 10 10 23 9 9 9 15 15 25 7 7 13 7 7 14 11 11 16 12 12 16 10 10 10 31 31 32 13 13 14 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 9 6 22 22 8 5 7 17 7 17 17 3 4 4 8 18 19 18 19 19 11 12 12 6 20 21 20 21 21 10 23 24 23 24 24 15 25 26 25 26 26 13 27 27 14 28 28 16 29 29 16 30 30 31 32 33 32 33 33 14 34 34 112.88 109.866 123.8524 126.2647 105.7729 110.5214 108.5387 110.2319 111.5962 106.6036 109.3384 116.4364 119.6055 123.915 100.7667 111.6734 111.5432 112.3066 112.1715 108.3129 121.2338 119.1592 119.5919 107.1228 109.1076 109.2518 111.674 112.0288 107.6137 107.6354 109.9426 109.4061 110.9038 110.8628 108.0853 111.8239 108.8515 108.7304 110.1913 110.2514 106.8477 120.0463 118.9301 121.0233 120.2076 119.278 120.5125 120.3758 119.6493 119.9747 120.2298 119.7311 120.039 111.3614 110.859 111.2767 107.7368 107.7358 107.7014 119.5481 120.2547 120.1972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 6 6 22 22 5 5 5 22 22 22 8 8 5 5 5 1 1 7 7 17 17 1 1 5 5 17 17 2 2 2 18 18 18 19 19 19 4 4 12 12 4 4 11 11 1 1 1 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 7 7 27 27 7 7 28 28 11 11 29 29 12 12 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 9 9 9 5 5 5 5 6 6 6 6 6 6 5 5 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 5 7 17 10 23 24 3 4 3 4 8 18 19 8 18 19 2 4 6 20 21 2 3 2 3 2 3 11 12 11 12 11 12 3 20 21 3 20 21 3 20 21 13 27 13 27 14 28 14 28 15 25 26 15 25 26 15 25 26 31 32 33 31 32 33 31 32 33 16 29 16 29 16 30 16 30 14 34 14 34 13 34 13 -71.6085 165.7054 45.9807 -178.5813 60.5133 -58.0379 0.1464 -177.5586 -178.4399 3.8551 1.0156 -118.4123 120.229 179.5595 60.1316 -61.227 -1.3067 176.2887 1.8651 -119.18 123.4198 -39.0638 143.4126 81.8195 -95.704 -158.861 23.6155 -5.904 175.5151 -127.937 53.4821 114.3773 -64.2036 -1.7103 117.6973 -121.5012 117.2601 -123.3323 -2.5308 -120.4688 -1.0612 119.7403 -178.7835 1.0176 -0.2086 179.5925 178.6316 -1.8695 0.027 179.5259 179.5079 -58.5134 57.5364 -60.1918 61.7869 177.8367 59.8865 -178.1347 -62.0849 60.088 -179.9719 -60.1328 -61.1184 58.8217 178.6608 -178.818 -58.8779 60.9612 0.2523 -179.9196 -179.5446 0.2835 0.1129 -179.8661 -179.3797 0.6413 -0.112 179.828 -179.9395 0.0005 -0.0705 179.9895 179.9084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:15,10,16,13,14,11,12,6,8,9,7,4,5,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.2/rA:34ONN2CC3CC3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s1;s9;s7;s7;s11;s12;s10;s13s14;s4;s6;s6;s8;s8;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.401409 0.000000 2.925711 2.275747 0.000000 1.418350 2.487997 2.452267 0.000000 2.351208 1.361829 1.308939 1.493530 0.000000 4.484629 1.431660 2.451080 3.711173 2.289610 0.000000 2.402896 3.544866 3.007743 1.507328 2.480438 4.604882 0.000000 4.216142 2.295110 1.495588 3.665347 2.210910 1.536113 4.327046 0.000000 1.422248 3.364402 3.372185 2.350024 2.743260 4.346936 3.683936 4.303385 0.000000 2.394799 4.819489 4.473875 3.680273 4.127392 5.648497 4.793830 5.407213 1.520995 0.000000 2.763135 4.562433 3.330647 2.500115 3.297818 5.423214 1.387066 4.769015 4.159998 4.929356 0.000000 3.635828 3.998069 3.955157 2.500313 3.298232 5.061670 1.387096 5.038402 4.797989 6.008508 2.416032 0.000000 4.131149 5.715337 4.455107 3.781931 4.522602 6.498997 2.402354 5.795252 5.541104 6.243476 1.394875 2.789767 0.000000 4.759271 5.275789 4.939404 3.782068 4.522898 6.200497 2.402367 6.018855 6.034811 7.126322 2.789735 1.394898 2.415946 0.000000 3.751025 5.440538 5.419772 4.865591 5.062146 6.106355 6.137930 6.043010 2.517225 1.518088 6.387662 7.287880 7.727095 8.486394 0.000000 4.957115 6.014437 5.147698 4.281240 5.024288 6.837647 2.773912 6.350196 6.344996 7.226466 2.415808 2.416055 1.394620 1.394994 8.678355 0.000000 2.046054 2.578891 3.340338 1.097861 2.136020 3.982513 2.134093 4.323581 2.590737 3.980842 3.339702 2.624533 4.494812 3.992262 5.003388 4.753451 0.000000 5.330440 2.093862 3.173117 4.359373 3.019573 1.093877 5.028414 2.187206 5.324135 6.681616 5.908301 5.219376 6.831408 6.245160 7.169690 6.979577 4.543718 0.000000 4.962850 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AuxInfo=1/0/N:15,10,16,13,14,11,12,6,8,9,7,4,5,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.2/rA:34ONN2CC3CC3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s1;s9;s7;s7;s11;s12;s10;s13s14;s4;s6;s6;s8;s8;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862583 0.000000 3.634672 2.302924 0.000000 1.469701 2.517892 2.510493 0.000000 2.459352 1.389300 1.319486 1.522882 0.000000 4.283379 1.478452 2.487944 3.788980 2.347759 0.000000 2.438186 3.270335 3.393328 1.533486 2.527813 4.504372 0.000000 4.640629 2.358145 1.510535 3.745953 2.259717 1.581579 4.523491 0.000000 1.475195 3.441564 3.961350 2.454007 3.049548 4.630776 3.767747 4.890532 0.000000 2.427074 4.462628 5.408894 3.770720 4.398580 5.653247 4.843443 6.183880 1.531518 0.000000 2.743692 4.095351 4.719793 2.569448 3.683534 5.443721 1.414537 5.743912 4.182576 4.866036 0.000000 3.762866 3.871165 3.424559 2.545671 3.034239 4.772338 1.417805 4.482586 4.976062 6.179556 2.447822 0.000000 4.156877 5.202464 5.760360 3.865743 4.847972 6.431932 2.450691 6.712933 5.593352 6.208722 1.414617 2.822991 0.000000 4.887885 5.028888 4.758592 3.849065 4.375604 5.876475 2.452974 5.673418 6.206551 7.280989 2.826618 1.411688 2.444024 0.000000 3.818471 5.523243 6.249329 4.997357 5.445718 6.496433 6.226115 6.930517 2.547646 1.544678 6.362880 7.497471 7.716956 8.672939 0.000000 5.050855 5.602743 5.782734 4.370673 5.133843 6.625548 2.837567 6.689180 6.469989 7.298830 2.453706 2.451021 1.413340 1.415238 8.774240 0.000000 2.126800 3.372704 2.614327 1.110876 2.126037 4.457146 2.171140 4.058138 2.618626 4.046384 3.248159 2.867301 4.456223 4.185186 5.064876 4.836948 0.000000 4.708333 2.149567 3.236236 4.476363 3.100355 1.107149 5.377977 2.248652 4.765445 5.614881 6.241420 5.788534 7.311239 6.929906 6.248890 7.620740 5.096401 0.000000 4.993637 2.147374 3.256690 4.461506 3.110454 1.106390 4.861315 2.246375 5.539119 6.487858 5.696203 4.963627 6.494464 5.865411 7.424515 6.575055 5.225649 1.794336 0.000000 5.445755 3.112015 2.143709 4.390635 2.995394 2.239039 4.869651 1.104994 5.860898 7.180051 6.110653 4.512940 6.894751 5.531714 7.995737 6.652112 4.690447 3.011191 2.407287 0.000000 5.233306 3.142440 2.145321 4.451204 3.024405 2.243280 5.425022 1.104675 5.185720 6.450379 6.662401 5.438207 7.705497 6.676894 6.964261 7.717969 4.593414 2.416570 2.994004 1.783272 0.000000 2.629803 1.017486 3.252008 2.751401 2.130806 2.236233 3.347468 3.358673 3.330442 4.050391 3.823481 4.190500 4.931289 5.221564 5.226957 5.540766 3.752343 2.662146 2.665035 4.072300 4.100428 0.000000 2.128475 2.948416 3.461175 2.723374 2.718351 3.886837 4.180071 4.150235 1.111579 2.189974 4.814641 5.232946 6.221536 6.548691 2.813543 6.973667 2.927255 3.864834 4.883048 5.197072 4.301519 3.014317 0.000000 2.122105 4.195923 4.136662 2.695888 3.472861 5.311013 4.001441 5.263807 1.112153 2.189890 4.518528 5.090710 5.887279 6.334072 2.810713 6.676391 2.383302 5.502253 6.265229 6.195735 5.474477 4.256422 1.800009 0.000000 2.644311 4.185601 5.577469 4.034753 4.461092 5.343645 4.981864 6.143355 2.160026 1.106718 4.892728 6.330630 6.183421 7.371258 2.188826 7.313635 4.566553 5.236787 6.067395 7.120731 6.471989 3.575529 2.524181 3.094317 0.000000 2.634183 5.126677 6.011594 4.011929 4.947465 6.438296 4.829329 6.932141 2.158107 1.106249 4.599213 6.209784 5.845119 7.178040 2.189243 7.028351 4.239034 6.522414 7.209722 7.867063 7.292587 4.654586 3.092557 2.523778 1.777157 0.000000 2.325873 4.205189 5.126921 2.761450 3.949100 5.650274 2.166153 6.119889 3.678173 4.064002 1.093236 3.432617 2.188699 3.919750 5.585081 3.449622 3.467990 6.294203 5.991997 6.641162 6.958842 3.736250 4.439402 4.115817 4.048543 3.689103 0.000000 4.144415 3.806741 2.762623 2.728514 2.807590 4.442230 2.175715 3.821474 5.141860 6.498953 3.437716 1.096691 3.919624 2.183508 7.686723 3.447655 2.823186 5.469299 4.690662 3.746193 4.711234 4.372989 5.213412 5.172159 6.705407 6.669090 4.330989 0.000000 4.770300 6.002385 6.766824 4.743892 5.773103 7.270760 3.441365 7.683550 6.170242 6.552264 2.176480 3.919195 1.096210 3.438861 8.067167 2.178839 5.352493 8.091068 7.298617 7.897761 8.672823 5.586721 6.881579 6.504464 6.462500 6.058370 2.520394 5.015815 0.000000 5.874680 5.733095 5.200423 4.719345 5.057334 6.379876 3.443946 6.011125 7.136954 8.285748 3.922628 2.174574 3.438816 1.096020 9.640555 2.181082 4.947593 7.470269 6.280239 5.678691 6.993018 6.037558 7.401472 7.212042 8.390277 8.220280 5.015729 2.512089 4.346988 0.000000 4.167167 5.294510 6.012781 5.197538 5.334631 6.052300 6.547651 6.496115 2.820841 2.203342 6.851883 7.739057 8.241414 8.989649 1.106261 9.215946 5.290686 5.648120 7.013088 7.591936 6.394611 5.090570 2.632589 3.181818 2.556118 3.115792 6.162053 7.805570 8.675669 9.909176 0.000000 4.618734 6.355961 7.276186 5.912024 6.401994 7.340011 7.032638 7.904021 3.508235 2.195623 6.994646 8.360144 8.289644 9.466726 1.104448 9.440925 6.050443 7.037352 8.210359 8.968308 7.953948 5.933609 3.824826 3.822378 2.533016 2.534052 6.110541 8.631513 8.513927 10.471586 1.785513 0.000000 4.160765 6.070409 6.421034 5.180370 5.750639 7.043400 6.431992 7.251807 2.819866 2.202211 6.644035 7.640518 7.988928 8.831359 1.106178 8.989887 5.010198 6.863907 8.027660 8.300969 7.229861 5.902908 3.185379 2.628168 3.114818 2.554471 5.930180 7.775121 8.376598 9.765345 1.786898 1.785042 0.000000 6.113859 6.610573 6.798749 5.466654 6.195327 7.571925 3.933592 7.644686 7.540315 8.312509 3.447289 3.444363 2.181689 2.182784 9.800990 1.096025 5.909510 8.582185 7.424297 7.516701 8.690460 6.522639 8.060938 7.740493 8.299020 7.986057 4.358179 4.354522 2.513253 2.515172 10.270835 10.428939 10.018078 0.000000 0.5992242 0.3669541 0.2516229 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= 192 192 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8018 LenP2D= 26121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.79D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.635170354369 -689.676623503658 -0.041453149289 -689.835047082363 -0.158423578705 -689.284679853913 0.550367228450 -689.879191000319 -0.594511146406 -689.935088683064 -0.055897682745 -689.935537485135 -0.000448802070 -689.935620772973 -0.000083287839 -689.935637866117 -0.000017093143 -689.935740758822 -0.000102892705 -689.935740644274 0.000000114549 -689.935740940522 -0.000000296248 -689.935741148582 -0.000000208060 -689.935741179978 -0.000000031396 -689.935741181616 -0.000000001638 -689.935741181625 -0.000000000009 -689.935741181613 0.000000000012 -689.935741182 17 6.876565242168e+02 -3.801707753594e+03 1.326717426293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.39540888e-01 -9.38598456e-01 -1.21289817e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009106710 0.027751528 0.014688152 -0.002843068 0.003989980 -0.029446737 -0.001580196 -0.003445003 0.005967792 0.008865058 -0.003888283 -0.005542035 0.018516032 0.006468804 0.007750936 -0.008789790 -0.021092098 -0.000469755 -0.023945158 0.002456661 -0.004606989 -0.000037952 -0.002491221 0.019318388 -0.018553892 0.012034468 0.005480166 0.006043647 0.005201576 0.001224403 0.001431429 0.008076927 0.018237968 0.006592841 -0.005032007 -0.009667659 0.002562138 0.004287481 0.007951441 0.008840888 -0.005339554 -0.007304631 -0.004442580 0.001014321 -0.000191000 0.013434044 0.001152314 0.002524342 -0.000281796 -0.004472424 -0.013072327 0.001443581 -0.009076217 -0.003242741 -0.007648560 -0.004686101 -0.002144327 -0.003858643 -0.000238138 0.006385558 0.003238414 -0.002678417 0.005355170 0.000566081 0.002464763 -0.003429811 -0.002337358 -0.011137984 0.001987015 -0.003529532 -0.001616293 -0.012622381 0.002689275 -0.002145444 0.005757037 0.003577202 0.005135883 -0.002913544 -0.007295740 0.000020593 -0.001283309 -0.003247662 -0.002551527 -0.006338248 0.001667856 0.002971530 0.005629327 0.004934521 -0.002225233 -0.004319046 -0.004305571 -0.006033362 0.002216075 -0.004677668 0.004378403 0.002049364 -0.003065701 0.000023666 -0.007220212 0.006931147 0.000720408 0.001291620 0.029446737 0.008282376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.961947525273 -689.961980662332 -0.000033137060 -689.961980547787 0.000000114546 -689.961980844264 -0.000000296478 -689.961980868073 -0.000000023809 -689.961980871631 -0.000000003558 -689.961980871920 -0.000000000289 -689.961980871991 -0.000000000071 -689.961980871983 0.000000000008 -689.961980872 9 6.864327838230e+02 -3.755021486113e+03 1.304063716102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 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 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 -18.769030 -14.010354 -13.967184 -9.962088 -9.958310 -9.941858 -9.935990 -9.918278 -9.911249 -9.899266 -9.899084 -9.898782 -9.897110 -9.895417 -9.894788 -9.889744 -0.940907 -0.891720 -0.774162 -0.770077 -0.721657 -0.695984 -0.671313 -0.665342 -0.625756 -0.592793 -0.559454 -0.540295 -0.529136 -0.525312 -0.511635 -0.474504 -0.454827 -0.441061 -0.427553 -0.422027 -0.405655 -0.387987 -0.385685 -0.376139 -0.370689 -0.363979 -0.362274 -0.353667 -0.336868 -0.336131 -0.321871 -0.312940 -0.310609 -0.302078 -0.294309 -0.292687 -0.279981 -0.269873 -0.221163 -0.216548 -0.212618 -0.203960 -0.173171 -0.032571 -0.029685 -0.007362 0.050470 0.068771 0.086559 0.093975 0.096777 0.102310 0.107517 0.111486 0.118838 0.123731 0.128833 0.139549 0.148137 0.150544 0.154683 0.160796 0.166266 0.172133 0.173413 0.176742 0.181269 0.186356 0.196985 0.208254 0.213087 0.214272 0.226770 0.229601 0.236729 0.251453 0.257329 0.259875 0.261805 0.272360 0.276380 0.284932 0.286930 0.292624 0.297684 0.310263 0.318904 0.328189 0.333224 0.341118 0.349601 0.353894 0.358411 0.364469 0.371745 0.377772 0.382630 0.388634 0.397602 0.405617 0.409599 0.415717 0.419965 0.431113 0.447607 0.459130 0.466140 0.473781 0.476035 0.490288 0.515199 0.521559 0.542505 0.557916 0.590338 0.591972 0.618486 0.623083 0.635464 0.642035 0.652265 0.672715 0.683525 0.701177 0.729385 0.759837 0.833370 0.855777 0.864219 0.869051 0.883077 0.913952 0.925672 0.928445 0.932994 0.942673 0.969520 0.977344 0.992355 1.010908 1.017608 1.046219 1.049774 1.053681 1.067286 1.079483 1.089101 1.112473 1.117481 1.145200 1.163978 1.175280 1.196811 1.199739 1.240607 1.287304 1.307339 1.320871 1.372819 1.389142 1.440815 1.510717 1.585603 1.799020 22.326847 22.497003 22.518952 22.531006 22.565939 22.576975 22.595895 22.615036 22.636789 22.647687 22.672884 22.693868 22.787068 31.492410 31.601161 41.561453 29.117516 22.045809 22.047499 15.957645 15.954324 15.958980 15.959362 15.958099 15.954659 15.955942 15.955619 15.956462 15.957953 15.954503 15.954639 15.957914 2.401506 1.836318 1.914312 1.629010 1.465984 1.533920 1.597627 1.611448 1.609157 1.608481 1.505331 1.425681 1.451096 1.501522 1.544299 1.306493 1.124065 1.383842 0.975486 1.028646 1.337173 1.353467 1.295204 1.412716 1.409733 1.196927 1.327162 1.144066 1.251281 1.183422 1.384018 1.201398 1.179396 1.302505 1.394733 1.164947 1.460881 1.976005 1.636218 1.337484 1.571371 1.869562 1.725576 1.422796 1.405176 1.920425 1.638513 1.598020 1.311212 1.204006 1.354199 1.070600 1.387640 1.240117 1.179408 1.400481 1.437845 1.129088 1.290189 1.227604 1.329346 1.509659 1.332930 1.098445 1.188759 1.232518 1.329910 1.499017 1.504755 1.679640 1.321861 1.423898 1.016758 1.446345 1.156071 1.328434 1.587970 1.393962 1.245253 1.399054 1.275421 1.267318 1.683175 1.498550 1.379434 1.682601 1.389937 1.501188 1.475120 1.646162 1.757388 1.662774 1.609319 1.789413 1.747931 1.731887 2.303163 1.554212 1.978791 1.792093 1.850005 2.047233 1.660541 2.470300 2.347918 2.355691 2.384617 1.897802 2.008610 2.089325 2.155775 2.192221 2.354180 2.421070 1.967890 1.996481 2.115385 2.317441 2.552399 2.532903 2.006083 1.975946 2.115146 2.144747 2.641093 2.485733 2.731024 2.764460 2.869996 2.841311 2.678500 2.890698 2.960921 3.024866 2.939102 2.982681 3.007148 2.734710 2.895010 2.866794 2.721344 2.945128 2.853020 2.707779 2.680341 2.585997 2.797605 2.697728 2.662431 2.651648 2.691616 2.656978 2.643450 2.700299 2.987379 2.770009 2.885520 3.140208 2.755902 2.774116 3.600965 3.065151 4.130483 5.211021 57.408855 57.408004 57.409141 57.411717 57.406066 57.404339 57.396692 57.380383 57.394088 57.383649 57.385518 57.396667 57.381870 80.071772 80.069242 105.843667 6.864327838230D+02 PT8936S Fri May 5 02:10:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.242041 -0.418830 -0.056208 -0.237704 0.179598 -0.401267 0.471165 -0.499638 -0.215397 -0.408569 -0.366687 -0.452813 -0.238822 -0.241557 -0.687562 -0.247001 0.210394 0.229164 0.226239 0.226591 0.232617 0.293842 0.208277 0.167200 0.223697 0.215216 0.273291 0.228506 0.228690 0.226331 0.210068 0.227346 0.206623 0.229242 0.00000 -9.94186 -9.93599 -9.91828 -9.91125 -9.89927 -9.89908 -9.89878 -9.89711 -9.89542 -9.89479 -9.88974 -0.94091 -0.89172 -0.77416 -0.77008 -0.72166 -0.69598 -0.67131 -0.66534 -0.62576 -0.59279 -0.55945 -0.54029 -0.52914 -0.52531 -0.51164 -0.47450 -0.45483 -0.44106 -0.42755 -0.42203 -0.40566 -0.38799 -0.38568 -0.37614 -0.37069 -0.36398 -0.36227 -0.35367 -0.33687 -0.33613 -0.32187 -0.31294 -0.31061 -0.30208 -0.29431 -0.29269 -0.27998 -0.26987 -0.22116 -0.21655 -0.21262 -0.20396 -0.17317 -0.03257 -0.02969 -0.00736 0.05047 0.06877 0.08656 0.09398 0.09678 0.10231 0.10752 0.11149 0.11884 0.12373 0.12883 0.13955 0.14814 0.15054 0.15468 0.16080 0.16627 0.17213 0.17341 0.17674 0.18127 0.18636 0.19699 0.20825 0.21309 0.21427 0.22677 0.22960 0.23673 0.25145 0.25733 0.25987 0.26181 0.27236 0.27638 0.28493 0.28693 0.29262 0.29768 0.31026 0.31890 0.32819 0.33322 0.34112 0.34960 0.35389 0.35841 0.36447 0.37174 0.37777 0.38263 0.38863 0.39760 0.40562 0.40960 0.41572 0.41996 0.43111 0.44761 0.45913 0.46614 0.47378 0.47603 0.49029 0.51520 0.52156 0.54251 0.55792 0.59034 0.59197 0.61849 0.62308 0.63546 0.64204 0.65227 0.67271 0.68353 0.70118 0.72938 0.75984 0.83337 0.85578 0.86422 0.86905 0.88308 0.91395 0.92567 0.92845 0.93299 0.94267 0.96952 0.97734 0.99235 1.01091 1.01761 1.04622 1.04977 1.05368 1.06729 1.07948 1.08910 1.11247 1.11748 1.14520 1.16398 1.17528 1.19681 1.19974 1.24061 1.28730 1.30734 1.32087 1.37282 1.38914 1.44082 1.51072 1.58560 1.79902 22.32685 22.49700 22.51895 22.53101 22.56594 22.57698 22.59590 22.61504 22.63679 22.64769 22.67288 22.69387 22.78707 31.49241 31.60116 41.56145 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 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 -18.76903 -14.01035 -13.96718 -9.96209 -9.95831 -9.94186 -9.93599 -9.91828 -9.91125 -9.89927 -9.89908 -9.89878 -9.89711 -9.89542 -9.89479 -9.88974 -0.94091 -0.89172 -0.77416 -0.77008 -0.72166 -0.69598 -0.67131 -0.66534 -0.62576 -0.59279 -0.55945 -0.54029 -0.52914 -0.52531 -0.51164 -0.47450 -0.45483 -0.44106 -0.42755 -0.42203 -0.40566 -0.38799 -0.38568 -0.37614 -0.37069 -0.36398 -0.36227 -0.35367 -0.33687 -0.33613 -0.32187 -0.31294 -0.31061 -0.30208 -0.29431 -0.29269 -0.27998 -0.26987 -0.22116 -0.21655 -0.21262 -0.20396 -0.17317 -0.03257 -0.02969 -0.00736 0.05047 0.06877 0.08656 0.09398 0.09678 0.10231 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85936 0.94022 0.93429 1.01222 1.21032 1.18788 0.23325 0.39806 0.39625 1.15911 0.83121 0.81828 0.71650 1.19086 0.96144 0.96637 0.46913 0.15286 0.16988 1.15987 0.83023 0.88654 0.78331 0.91998 0.87293 1.08881 0.27516 -0.02361 0.32464 1.17438 0.81391 0.73765 0.64583 0.88804 0.81085 0.87501 0.02910 0.05789 0.14018 1.17449 0.81396 0.78108 0.29258 0.79210 0.91100 0.82837 0.19303 -0.06472 0.08509 1.17436 0.81426 0.73348 0.61495 0.93754 0.77572 0.90608 0.20678 0.07050 0.13540 1.17440 0.81391 0.75429 0.42941 0.87870 0.86684 0.83681 -0.14980 -0.03040 0.05770 1.17437 0.81419 0.73627 0.65485 0.94589 0.86091 0.81525 0.23723 0.13553 0.11151 1.17443 0.81415 0.74657 0.60691 0.70749 0.93809 0.93226 0.02374 0.12442 0.14856 1.17428 0.81427 0.72592 0.60850 0.87011 0.89867 0.89511 0.08592 0.15782 0.15680 1.17438 0.81402 0.75085 0.56576 0.92585 0.85973 0.82753 0.06270 0.21348 0.23187 1.17437 0.81404 0.75091 0.56102 0.92152 0.86517 0.83073 0.03851 0.20465 0.22770 1.17442 0.81414 0.75459 0.52099 0.91712 0.85863 0.82698 0.00158 0.16295 0.18727 1.17442 0.81414 0.75480 0.52092 0.92130 0.85639 0.82608 0.02973 0.14737 0.18186 1.17425 0.81441 0.72427 0.68425 0.86437 0.91823 0.92029 0.13403 0.22093 0.22473 1.17442 0.81417 0.75510 0.53230 0.93622 0.84649 0.81935 0.14558 0.08656 0.13601 0.50895 0.26325 0.51620 0.26423 0.51578 0.25917 0.51476 0.25721 0.51491 0.25740 0.48822 0.19775 0.51453 0.28703 0.51465 0.29648 0.51250 0.28075 0.51216 0.27266 0.51245 0.20955 0.51233 0.22137 0.51646 0.26062 0.51633 0.25923 0.51042 0.27956 0.51080 0.26465 0.51028 0.27786 0.51625 0.25831 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 34 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.304234 -0.435643 -0.117859 -0.172854 0.193015 -0.369081 0.368141 -0.486000 -0.216623 -0.387385 -0.426181 -0.388617 -0.218674 -0.226988 -0.679753 -0.246206 0.227797 0.219567 0.225057 0.228033 0.227686 0.314030 0.198437 0.188875 0.206743 0.215187 0.277996 0.266294 0.222922 0.224440 0.210024 0.224554 0.211856 0.225445 0.00000 -5.70452294e-01 -1.28284083e-01 9.52415926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4499 -0.3261 2.4208 2.8406 -86.8299 -89.1832 -98.4742 -1.2369 -3.6094 -2.9323 4.6659 2.3126 -6.9785 -1.2369 -3.6094 -2.9323 63.1080 -7.4829 66.1349 1.6687 10.6479 17.9734 15.1573 11.2668 29.9925 17.7832 -3278.4800 -1990.5879 -594.7596 116.3569 250.3424 120.9426 -151.5516 270.1613 -181.8764 -885.9505 -683.4540 -454.3602 -14.4381 90.3350 1.0510 0 -689.9619809 5.566E-9 1.301E-5 3.4689546,1.7193562,-5.1883108,-0.9195967,-2.6834787,-2.1800703 C01 [X(C13H18N2O1)] -0.5704523 -0.1282841 0.9524159 @ 0.000006157 -0.000012714 -0.000004184 -0.000014313 -0.000015691 0.000023467 0.000003434 0.000017000 0.000036217 0.000001573 0.000044623 0.000013116 0.000019831 -0.000047097 -0.000061056 0.000020919 0.000042376 -0.000003765 -0.000030286 0.000015818 0.000002546 0.000006864 -0.000000727 -0.000013123 -0.000007357 -0.000005202 -0.000010286 -0.000002270 0.000003924 -0.000001204 -0.000010212 -0.000020341 -0.000003478 0.000007941 0.000000761 -0.000001334 0.000005543 0.000004412 -0.000002748 -0.000008894 -0.000006123 -0.000001198 -0.000002898 -0.000004254 0.000001386 0.000003148 0.000010757 0.000001334 0.000001557 -0.000014370 0.000002736 -0.000001745 -0.000008833 0.000006798 -0.000000665 -0.000005370 0.000012867 0.000002186 0.000001352 0.000003050 0.000005949 -0.000001363 0.000005191 0.000006291 -0.000008392 0.000001686 0.000001236 0.000000392 0.000005138 0.000000868 0.000000353 0.000001353 -0.000002580 -0.000003644 -0.000002245 -0.000004101 -0.000001534 -0.000000118 0.000001947 0.000011159 -0.000001289 0.000004818 -0.000000914 -0.000003756 -0.000005929 0.000005676 -0.000001014 -0.000000519 0.000004396 -0.000001897 -0.000000558 -0.000003910 -0.000000013 -0.000002971 -0.000001950 -0.000002956 -0.000003440 -0.000004591 -0.000001602 -0.000001521 0.000004020 0.000000381 200.1518999999999 AuxInfo=1/0/N:15,10,16,13,14,11,12,6,8,9,7,4,5,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.2/rA:34ONN2CC3CC3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s1;s9;s7;s7;s11;s12;s10;s13s14;s4;s6;s6;s8;s8;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000036386 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:15,10,16,13,14,11,12,6,8,9,7,4,5,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.2/rA:34ONN2CC3CC3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s1;s9;s7;s7;s11;s12;s10;s13s14;s4;s6;s6;s8;s8;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19083.inp" -scrdir="/scratch/" chk=000036386-Freq.chk nprocshared=8 mem=31GB #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 000036386 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000178 0.000048 0.091167 0.029661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.174500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.5629723928 196 456 196 59 59 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 34 34 34 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 0 200.1518999999999 AuxInfo=1/0/N:15,10,16,13,14,11,12,6,8,9,7,4,5,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.2/rA:34ONN2CC3CC3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s1;s9;s7;s7;s11;s12;s10;s13s14;s4;s6;s6;s8;s8;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862583 0.000000 3.634672 2.302924 0.000000 1.469702 2.517893 2.510492 0.000000 2.459352 1.389301 1.319485 1.522881 0.000000 4.283380 1.478452 2.487944 3.788981 2.347760 0.000000 2.438186 3.270336 3.393328 1.533486 2.527813 4.504373 0.000000 4.640630 2.358145 1.510535 3.745953 2.259717 1.581579 4.523491 0.000000 1.475195 3.441564 3.961350 2.454007 3.049548 4.630777 3.767747 4.890533 0.000000 2.427073 4.462628 5.408893 3.770719 4.398580 5.653246 4.843442 6.183880 1.531518 0.000000 2.743693 4.095352 4.719793 2.569449 3.683535 5.443722 1.414538 5.743913 4.182577 4.866036 0.000000 3.762866 3.871165 3.424559 2.545671 3.034239 4.772338 1.417806 4.482587 4.976062 6.179555 2.447823 0.000000 4.156877 5.202464 5.760360 3.865743 4.847973 6.431933 2.450691 6.712934 5.593352 6.208722 1.414617 2.822992 0.000000 4.887885 5.028889 4.758593 3.849065 4.375604 5.876475 2.452974 5.673418 6.206550 7.280988 2.826618 1.411688 2.444023 0.000000 3.818472 5.523243 6.249329 4.997358 5.445718 6.496434 6.226115 6.930518 2.547646 1.544679 6.362881 7.497471 7.716956 8.672939 0.000000 5.050856 5.602744 5.782735 4.370674 5.133844 6.625549 2.837568 6.689181 6.469989 7.298830 2.453706 2.451021 1.413340 1.415238 8.774241 0.000000 2.126801 3.372705 2.614327 1.110876 2.126037 4.457147 2.171140 4.058139 2.618626 4.046384 3.248159 2.867300 4.456223 4.185186 5.064877 4.836948 0.000000 4.708333 2.149567 3.236235 4.476362 3.100355 1.107148 5.377976 2.248651 4.765445 5.614881 6.241421 5.788533 7.311240 6.929905 6.248890 7.620740 5.096401 0.000000 4.993637 2.147374 3.256690 4.461506 3.110454 1.106389 4.861315 2.246375 5.539119 6.487858 5.696203 4.963626 6.494464 5.865411 7.424515 6.575055 5.225650 1.794336 0.000000 5.445756 3.112015 2.143709 4.390635 2.995394 2.239039 4.869651 1.104994 5.860898 7.180051 6.110654 4.512940 6.894752 5.531714 7.995737 6.652113 4.690447 3.011191 2.407287 0.000000 5.233306 3.142440 2.145320 4.451204 3.024405 2.243280 5.425022 1.104675 5.185720 6.450379 6.662401 5.438207 7.705497 6.676894 6.964261 7.717969 4.593414 2.416569 2.994004 1.783272 0.000000 2.629803 1.017486 3.252007 2.751401 2.130806 2.236233 3.347468 3.358673 3.330442 4.050391 3.823481 4.190500 4.931289 5.221564 5.226958 5.540767 3.752344 2.662146 2.665034 4.072300 4.100427 0.000000 2.128474 2.948416 3.461175 2.723374 2.718351 3.886837 4.180071 4.150235 1.111578 2.189973 4.814642 5.232946 6.221536 6.548690 2.813543 6.973667 2.927256 3.864834 4.883048 5.197073 4.301519 3.014317 0.000000 2.122105 4.195923 4.136662 2.695889 3.472861 5.311013 4.001441 5.263807 1.112153 2.189890 4.518529 5.090710 5.887279 6.334072 2.810714 6.676391 2.383302 5.502252 6.265229 6.195735 5.474476 4.256421 1.800009 0.000000 2.644311 4.185601 5.577469 4.034753 4.461091 5.343646 4.981863 6.143355 2.160026 1.106718 4.892727 6.330629 6.183421 7.371258 2.188827 7.313635 4.566553 5.236787 6.067395 7.120731 6.471988 3.575529 2.524180 3.094316 0.000000 2.634183 5.126677 6.011594 4.011929 4.947465 6.438297 4.829329 6.932142 2.158107 1.106249 4.599213 6.209784 5.845119 7.178040 2.189243 7.028351 4.239034 6.522415 7.209722 7.867064 7.292587 4.654586 3.092557 2.523778 1.777157 0.000000 2.325873 4.205190 5.126921 2.761451 3.949100 5.650274 2.166153 6.119890 3.678173 4.064001 1.093236 3.432618 2.188700 3.919750 5.585082 3.449623 3.467991 6.294203 5.991997 6.641163 6.958842 3.736250 4.439402 4.115818 4.048542 3.689103 0.000000 4.144416 3.806741 2.762624 2.728514 2.807590 4.442230 2.175715 3.821474 5.141860 6.498953 3.437716 1.096691 3.919624 2.183508 7.686724 3.447656 2.823186 5.469299 4.690661 3.746193 4.711234 4.372989 5.213412 5.172159 6.705406 6.669091 4.330989 0.000000 4.770300 6.002385 6.766825 4.743893 5.773104 7.270760 3.441365 7.683550 6.170242 6.552264 2.176480 3.919195 1.096210 3.438861 8.067167 2.178838 5.352493 8.091068 7.298617 7.897761 8.672823 5.586721 6.881579 6.504464 6.462500 6.058371 2.520394 5.015815 0.000000 5.874680 5.733095 5.200423 4.719344 5.057334 6.379876 3.443946 6.011125 7.136953 8.285748 3.922627 2.174573 3.438815 1.096021 9.640555 2.181082 4.947592 7.470268 6.280238 5.678691 6.993017 6.037557 7.401471 7.212041 8.390277 8.220279 5.015729 2.512089 4.346988 0.000000 4.167167 5.294510 6.012781 5.197538 5.334631 6.052301 6.547651 6.496116 2.820841 2.203342 6.851883 7.739058 8.241415 8.989649 1.106261 9.215947 5.290686 5.648121 7.013088 7.591937 6.394611 5.090571 2.632589 3.181818 2.556118 3.115792 6.162053 7.805571 8.675669 9.909175 0.000000 4.618734 6.355961 7.276185 5.912024 6.401993 7.340011 7.032638 7.904021 3.508235 2.195623 6.994646 8.360144 8.289643 9.466725 1.104448 9.440925 6.050444 7.037352 8.210359 8.968308 7.953948 5.933608 3.824826 3.822377 2.533016 2.534052 6.110541 8.631513 8.513927 10.471585 1.785512 0.000000 4.160765 6.070409 6.421034 5.180370 5.750639 7.043401 6.431992 7.251807 2.819866 2.202211 6.644036 7.640519 7.988929 8.831359 1.106178 8.989888 5.010198 6.863908 8.027660 8.300969 7.229862 5.902909 3.185379 2.628168 3.114818 2.554471 5.930180 7.775121 8.376599 9.765345 1.786898 1.785043 0.000000 6.113859 6.610573 6.798749 5.466654 6.195328 7.571925 3.933592 7.644687 7.540314 8.312508 3.447288 3.444363 2.181688 2.182783 9.800990 1.096024 5.909510 8.582185 7.424297 7.516701 8.690459 6.522639 8.060938 7.740493 8.299019 7.986057 4.358179 4.354521 2.513253 2.515172 10.270835 10.428939 10.018078 0.000000 C13H18N2O 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 0 200.1518999999999 AuxInfo=1/0/N:15,10,16,13,14,11,12,6,8,9,7,4,5,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.2/rA:34ONN2CC3CC3CCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s2;s4;s3s6;s1;s9;s7;s7;s11;s12;s10;s13s14;s4;s6;s6;s8;s8;s2;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5992241 0.3669541 0.2516228 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= 8778 NPrTT= 44346 LenC2= 8018 LenP2D= 26121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.79D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.702279108644 -689.754958421145 -0.052679312501 -689.887960253530 -0.133001832386 -689.304001542594 0.583958710937 -689.891201737273 -0.587200194680 -689.961400369754 -0.070198632481 -689.961793640495 -0.000393270741 -689.961991860884 -0.000198220389 -689.962014459167 -0.000022598283 -689.961957022227 0.000057436940 -689.961956550314 0.000000471913 -689.961957425636 -0.000000875321 -689.961957494995 -0.000000069359 -689.961957562250 -0.000000067255 -689.961957564073 -0.000000001824 -689.961957564144 -0.000000000071 -689.961957564175 -0.000000000031 -689.961957564 17 6.864328061274e+02 -3.755021435447e+03 1.304063699363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 4160749568 MDV= 3974242160 LenX= 3974242160 LenY= 3974203303 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203046. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 2.32D+02 5.48D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 5.82D+01 2.11D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 2.70D-01 6.06D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 5.59D-05 7.26D-04. 59 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.22D-08 1.19D-05. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 9.15D-13 7.60D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 4.27D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.641 4.525 159.788 1.010 -18.452 116.231 280.754 0.464 273.286 5.887 -66.927 227.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.800S Fri May 5 02:13:40 2017 -18.76904 -14.01034 -13.96718 -9.96209 -9.95830 -9.94187 -9.93598 -9.91827 -9.91125 -9.89927 -9.89909 -9.89878 -9.89712 -9.89543 -9.89479 -9.88975 -0.94091 -0.89171 -0.77416 -0.77008 -0.72166 -0.69598 -0.67131 -0.66534 -0.62576 -0.59280 -0.55945 -0.54029 -0.52914 -0.52531 -0.51163 -0.47450 -0.45483 -0.44106 -0.42755 -0.42203 -0.40565 -0.38799 -0.38569 -0.37614 -0.37069 -0.36397 -0.36227 -0.35367 -0.33687 -0.33613 -0.32187 -0.31295 -0.31061 -0.30208 -0.29431 -0.29269 -0.27998 -0.26988 -0.22117 -0.21654 -0.21262 -0.20396 -0.17316 -0.03258 -0.02968 -0.00736 0.05046 0.06878 0.08657 0.09397 0.09679 0.10232 0.10751 0.11147 0.11883 0.12372 0.12882 0.13954 0.14815 0.15056 0.15467 0.16079 0.16626 0.17212 0.17340 0.17674 0.18126 0.18635 0.19698 0.20822 0.21311 0.21426 0.22675 0.22959 0.23671 0.25142 0.25732 0.25987 0.26179 0.27238 0.27641 0.28491 0.28691 0.29261 0.29767 0.31026 0.31889 0.32822 0.33320 0.34112 0.34962 0.35392 0.35846 0.36449 0.37183 0.37778 0.38264 0.38865 0.39759 0.40563 0.40951 0.41573 0.41984 0.43113 0.44760 0.45914 0.46614 0.47382 0.47602 0.49026 0.51518 0.52159 0.54249 0.55790 0.59032 0.59197 0.61851 0.62310 0.63543 0.64207 0.65226 0.67276 0.68354 0.70121 0.72937 0.75985 0.83338 0.85575 0.86422 0.86905 0.88307 0.91395 0.92567 0.92846 0.93300 0.94267 0.96952 0.97735 0.99233 1.01091 1.01760 1.04625 1.04978 1.05369 1.06730 1.07947 1.08904 1.11246 1.11747 1.14518 1.16399 1.17527 1.19681 1.19974 1.24061 1.28729 1.30733 1.32088 1.37282 1.38913 1.44082 1.51071 1.58565 1.79899 22.32685 22.49700 22.51895 22.53101 22.56593 22.57698 22.59589 22.61504 22.63679 22.64768 22.67288 22.69386 22.78707 31.49242 31.60117 41.56144 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 34 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.304170 -0.435612 -0.117981 -0.173225 0.193054 -0.369061 0.368195 -0.485718 -0.216576 -0.387324 -0.425801 -0.388930 -0.218737 -0.226852 -0.679797 -0.246209 0.227822 0.219532 0.225036 0.227989 0.227586 0.313981 0.198413 0.188903 0.206724 0.215179 0.277840 0.266475 0.222951 0.224389 0.210028 0.224565 0.211867 0.225461 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 O N N C C C C C C C C C C C C C -0.304170 -0.121631 -0.117981 0.054597 0.193054 0.075508 0.368195 -0.030143 0.170741 0.034580 -0.147961 -0.122456 0.004214 -0.002463 -0.033337 -0.020747 0.00000 7.17936542e-01 1.38964712e-01 8.45793993e-01 1.79641177e+02 4.52502379e+00 1.59788421e+02 1.01002706e+00 -1.84517443e+01 1.16231421e+02 -11.5314 -9.9667 -3.1969 -0.0011 -0.0010 -0.0008 26.0108 33.7799 37.5681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3693 33.6749 37.3138 47.7474 51.8841 72.7537 79.7942 115.6010 183.1409 199.6149 210.2361 222.6593 270.4149 281.2224 316.1416 403.3531 405.3423 418.3119 470.6591 521.0916 607.6573 616.4627 670.6069 699.7590 719.6238 731.7731 762.2310 779.7593 821.7290 848.6807 865.5702 886.0876 890.8483 905.0715 919.7681 938.5112 949.1652 981.5492 989.1133 990.9704 999.6176 1026.9467 1038.0348 1044.3615 1054.6006 1077.2591 1082.8588 1133.4454 1145.4597 1165.2087 1170.2828 1183.3926 1193.4814 1211.7170 1227.6099 1232.3218 1261.3205 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