Gaussian 09 GINC-KIMIK2020 CBGUSER 000120997 EM64L-G09RevD.01 28-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 212.16259999999988 0 1 AuxInfo=1/0/N:11,17,15,16,9,8,13,14,7,6,12,5,4,10,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNC3C3CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s7s8;s1s3s5;s2;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30961.inp" -scrdir="/scratch/" chk=000120997.chk nprocshared=4 mem=7GB #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 000120997 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 16 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 3 4 11 10 12 5 6 7 10 8 18 19 9 20 21 9 22 23 24 25 26 27 28 13 14 15 29 16 30 17 31 17 32 33 1.2201 1.4098 1.3862 1.4585 1.4034 1.4168 1.338 1.4936 1.4805 1.4818 1.5383 1.0959 1.0967 1.5363 1.0954 1.0962 1.5348 1.0978 1.096 1.0979 1.0959 1.0952 1.0963 1.0923 1.3999 1.3998 1.3949 1.0853 1.3949 1.0863 1.3949 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 3 3 4 2 2 10 2 2 5 4 4 7 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 1 1 3 2 2 2 26 26 27 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 11 11 10 12 12 5 6 6 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 3 5 5 26 27 28 27 28 28 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 106.5127 118.5657 120.6774 108.3338 123.3453 126.5969 112.8858 124.3714 122.6644 126.5302 105.6044 127.8352 111.5831 110.3577 109.11 108.969 109.2942 107.4303 110.727 110.7361 108.9759 109.3159 109.5859 107.434 112.232 109.3252 109.4611 108.9841 109.8941 106.7915 112.1392 109.3311 109.542 108.9266 109.9722 106.7798 130.554 122.8441 106.4625 110.0804 110.3192 113.6411 108.2207 107.2872 107.0901 120.3431 120.3643 119.2926 120.346 121.8895 117.7425 120.3611 121.9822 117.6112 120.0078 120.0269 119.9642 119.9977 120.0286 119.9713 119.9947 120.0042 120.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 11 11 3 3 11 11 3 3 3 4 4 4 2 2 12 12 2 2 10 10 2 2 6 6 2 2 2 5 5 5 4 4 4 10 10 10 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 14 14 3 3 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 4 4 4 4 11 11 11 11 11 11 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 12 10 12 5 6 5 6 26 27 28 26 27 28 1 5 1 5 13 14 13 14 7 10 7 10 8 18 19 8 18 19 9 20 21 9 20 21 1 3 1 3 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 4.5953 -161.3069 -135.5176 58.5802 -3.5314 179.6211 135.5596 -41.2878 -160.4005 80.2345 -40.0423 65.2322 -54.1328 -174.4097 -179.6936 -3.9861 -14.375 161.3325 -166.7252 13.2892 30.0125 -149.9731 -177.074 1.0457 -0.1649 177.9548 -168.5675 -47.2594 70.5608 14.8828 136.1909 -105.9889 13.4966 134.9243 -107.1095 -164.2102 -42.7825 75.1837 177.9761 1.8574 -3.9369 179.9444 -42.7983 78.2498 -165.0959 -164.9095 -43.8615 72.7929 77.9659 -160.986 -44.3317 -41.1833 79.7354 -163.5749 -163.4445 -42.5258 74.1639 79.0594 -160.0218 -43.3322 57.7521 -63.3998 179.899 -63.492 175.3561 58.6548 179.8036 58.6517 -58.0495 -179.9901 1.752 -0.0043 -178.2622 -179.995 2.5179 0.0193 -177.4679 -0.0122 -179.6348 178.3166 -1.3061 -0.0177 -179.4549 177.577 -1.8602 0.0138 179.9618 179.6367 -0.4154 0.0011 -179.9469 179.4385 -0.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 9045 NPrTT= 46158 LenC2= 8261 LenP2D= 27451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.20D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00539 0.00580 0.01257 0.01410 0.01488 0.01566 0.01685 0.01888 0.02048 0.02112 0.02135 0.02150 0.02156 0.02156 0.02158 0.02169 0.02400 0.02826 0.03008 0.03090 0.03914 0.04253 0.04472 0.04856 0.05275 0.05875 0.06024 0.07338 0.07478 0.07715 0.08133 0.08172 0.08913 0.09098 0.09185 0.11277 0.12182 0.14670 0.15962 0.15998 0.15999 0.16002 0.16037 0.16046 0.16114 0.17466 0.18412 0.19540 0.21698 0.22003 0.22118 0.23253 0.23714 0.24198 0.24540 0.26191 0.27701 0.28109 0.28362 0.28797 0.32380 0.32481 0.33859 0.33924 0.33979 0.34072 0.34102 0.34134 0.34145 0.34163 0.34203 0.34287 0.34469 0.34676 0.35258 0.35265 0.35301 0.35348 0.35533 0.37131 0.40709 0.42096 0.42204 0.43488 0.44113 0.45879 0.46313 0.46480 0.46753 0.47985 0.53588 0.93112 RFO step: Lambda=-1.28723225D-06. 1 2 3 0.00131835 0.00000157 0.00000000 0.00000440 0.00000431 0.00000431 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 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.39388 2.71833 2.66782 2.80449 2.74571 2.69400 2.60810 2.84584 2.84488 2.76389 2.93871 2.09216 2.09782 2.93240 2.08951 2.09613 2.93071 2.09334 2.08976 2.09497 2.09003 2.08209 2.09402 2.07973 2.68287 2.68407 2.66529 2.06379 2.66647 2.06925 2.67391 2.07030 2.67209 2.07086 2.06986 1.84519 2.02156 2.09087 1.91455 2.09761 2.20138 1.94007 2.15741 2.18569 2.16361 1.89992 2.21957 1.90386 1.93469 1.92563 1.92418 1.91236 1.86290 1.91816 1.91971 1.91994 1.93592 1.92045 1.84867 1.95462 1.90361 1.90656 1.90276 1.92422 1.87003 1.94908 1.90980 1.91726 1.90374 1.91429 1.86783 2.17283 2.28800 1.82206 1.88648 1.94879 1.91757 1.91161 1.89581 1.90287 2.07621 2.11145 2.09541 2.08451 2.08381 2.11459 2.09033 2.08742 2.10469 2.10926 2.07996 2.09395 2.10299 2.08417 2.09586 2.08357 2.10008 2.09951 -0.07122 -2.84385 -2.43122 1.07934 0.07086 -3.06698 2.39316 -0.74467 -3.08495 1.09455 -1.01896 0.95350 -1.15018 3.01949 -3.07243 0.04568 -0.32710 2.79100 -2.79621 0.36178 0.77926 -2.34593 3.08427 -0.04371 -0.06115 3.09405 -2.84640 -0.72452 1.33526 0.29948 2.42136 -1.80205 0.30130 2.43755 -1.81580 -2.85646 -0.72020 1.30963 3.11396 -0.00195 -0.01347 -3.12937 -0.78871 1.31899 -2.92553 -2.91695 -0.80926 1.22940 1.32095 -2.85454 -0.81588 -0.79032 1.31921 -2.91827 -2.91695 -0.80742 1.23829 1.32647 -2.84719 -0.80148 1.08854 -1.02452 -3.06499 -1.01966 -3.13272 1.11000 -3.06791 1.10222 -0.93825 -3.13153 -0.01484 -0.00619 3.11051 -3.13609 0.04678 0.02208 -3.07823 -0.01417 3.13376 -3.13041 0.01752 -0.01785 -3.14062 3.08204 -0.04072 0.01842 -3.13196 -3.12955 0.00325 -0.00224 -3.13505 3.12040 -0.01241 0.00056 -0.00016 0.00014 -0.00026 0.00000 0.00005 0.00009 0.00000 -0.00007 -0.00014 0.00007 0.00006 0.00002 0.00009 0.00009 -0.00001 -0.00005 -0.00001 0.00007 -0.00002 0.00006 0.00003 0.00009 0.00003 0.00006 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00004 0.00004 -0.00001 0.00002 0.00011 -0.00010 0.00002 0.00000 0.00000 -0.00008 0.00010 -0.00002 0.00008 0.00000 -0.00008 -0.00005 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00002 0.00003 0.00001 0.00004 -0.00003 0.00005 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00014 0.00010 0.00005 0.00004 0.00006 0.00005 -0.00007 -0.00003 -0.00006 0.00006 -0.00003 -0.00003 -0.00002 -0.00003 0.00006 0.00001 0.00003 -0.00004 0.00008 -0.00009 0.00001 0.00004 -0.00007 0.00002 -0.00008 0.00004 0.00004 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00010 0.00008 0.00001 0.00003 0.00003 -0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00005 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00033 -0.00036 0.00015 -0.00039 -0.00033 0.00004 0.00021 0.00011 -0.00019 -0.00009 0.00012 0.00026 0.00014 0.00048 0.00027 0.00008 -0.00010 0.00008 0.00029 0.00011 0.00022 0.00015 0.00038 0.00008 0.00017 0.00017 0.00003 0.00005 -0.00001 0.00012 0.00012 0.00015 0.00020 0.00014 0.00005 -0.00012 0.00074 -0.00026 0.00031 0.00019 0.00010 -0.00002 0.00007 -0.00005 0.00050 -0.00009 -0.00041 -0.00021 0.00000 0.00031 -0.00027 0.00035 -0.00017 -0.00014 -0.00037 0.00065 -0.00024 0.00041 -0.00031 0.00052 -0.00017 -0.00013 0.00017 -0.00049 0.00008 0.00029 0.00003 -0.00009 0.00035 -0.00069 0.00010 -0.00019 0.00012 -0.00001 0.00028 0.00070 0.00034 -0.00060 -0.00022 -0.00052 0.00010 -0.00007 -0.00003 -0.00015 0.00002 0.00011 -0.00002 0.00039 -0.00039 0.00034 -0.00051 0.00018 0.00021 -0.00040 0.00020 -0.00037 0.00019 0.00018 0.00103 -0.00060 0.00085 -0.00077 -0.00086 -0.00018 -0.00012 0.00056 0.00278 0.00291 0.00288 0.00242 0.00255 0.00252 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-0.00011 -0.00020 0.00030 0.00006 0.00031 -0.00041 0.00044 -0.00065 0.00021 0.00025 -0.00048 0.00024 -0.00047 0.00024 0.00024 0.00066 -0.00129 -0.00086 -0.00281 0.00012 -0.00042 0.00271 0.00217 0.00165 0.00204 0.00201 -0.00051 -0.00013 -0.00015 -0.00009 -0.00114 0.00207 0.00102 0.00152 0.00161 -0.00072 -0.00064 0.00071 -0.00085 0.00126 -0.00029 0.00013 -0.00060 -0.00055 -0.00049 -0.00122 -0.00117 -0.00196 -0.00299 -0.00333 -0.00011 -0.00113 -0.00148 0.00005 0.00122 -0.00158 -0.00041 0.00018 0.00040 0.00027 0.00063 0.00084 0.00072 0.00074 0.00095 0.00082 0.00194 0.00232 0.00239 0.00305 0.00344 0.00350 0.00349 0.00387 0.00393 -0.00084 -0.00088 -0.00090 -0.00082 -0.00085 -0.00087 -0.00066 -0.00070 -0.00072 -0.00040 -0.00074 -0.00048 -0.00082 0.00013 0.00117 0.00021 0.00125 0.00023 -0.00007 0.00058 0.00028 0.00031 -0.00030 -0.00071 -0.00133 0.00029 0.00005 0.00059 0.00034 -0.00056 -0.00032 0.00005 0.00029 2.39458 2.71767 2.66811 2.80349 2.74550 2.69410 2.60835 2.84581 2.84461 2.76367 2.93890 2.09238 2.09787 2.93286 2.08981 2.09606 2.93050 2.09330 2.08999 2.09488 2.09023 2.08221 2.09436 2.07981 2.68302 2.68418 2.66534 2.06375 2.66652 2.06927 2.67388 2.07046 2.67218 2.07099 2.06980 1.84554 2.02318 2.09069 1.91451 2.09816 2.20164 1.93962 2.15789 2.18567 2.16427 1.89994 2.21890 1.90347 1.93474 1.92599 1.92378 1.91293 1.86273 1.91806 1.91912 1.92089 1.93546 1.92111 1.84821 1.95534 1.90321 1.90657 1.90277 1.92377 1.87011 1.94944 1.90949 1.91735 1.90403 1.91370 1.86799 2.17229 2.28836 1.82222 1.88686 1.94925 1.91815 1.91086 1.89564 1.90233 2.07651 2.11132 2.09524 2.08440 2.08361 2.11490 2.09039 2.08772 2.10428 2.10970 2.07931 2.09416 2.10325 2.08369 2.09610 2.08309 2.10031 2.09974 -0.07056 -2.84515 -2.43208 1.07652 0.07098 -3.06740 2.39588 -0.74250 -3.08330 1.09659 -1.01695 0.95298 -1.15031 3.01934 -3.07252 0.04453 -0.32503 2.79202 -2.79469 0.36339 0.77854 -2.34656 3.08498 -0.04456 -0.05989 3.09376 -2.84627 -0.72512 1.33470 0.29899 2.42014 -1.80322 0.29933 2.43456 -1.81913 -2.85657 -0.72133 1.30815 3.11401 -0.00073 -0.01505 -3.12979 -0.78852 1.31939 -2.92526 -2.91632 -0.80841 1.23012 1.32168 -2.85359 -0.81505 -0.78839 1.32153 -2.91589 -2.91390 -0.80398 1.24178 1.32995 -2.84331 -0.79755 1.08769 -1.02540 -3.06589 -1.02047 -3.13357 1.10913 -3.06857 1.10152 -0.93897 -3.13193 -0.01557 -0.00667 3.10969 -3.13596 0.04795 0.02229 -3.07698 -0.01394 3.13369 -3.12983 0.01780 -0.01754 -3.14092 3.08133 -0.04205 0.01871 -3.13192 -3.12897 0.00359 -0.00281 -3.13536 3.12044 -0.01212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000555 0.000062 0.005055 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645439e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 3 4 11 10 12 5 6 7 10 8 18 19 9 20 21 9 22 23 24 25 26 27 28 13 14 15 29 16 30 17 31 17 32 33 1.2668 1.4385 1.4117 1.4841 1.453 1.4256 1.3801 1.506 1.5054 1.4626 1.5551 1.1071 1.1101 1.5518 1.1057 1.1092 1.5509 1.1077 1.1059 1.1086 1.106 1.1018 1.1081 1.1005 1.4197 1.4203 1.4104 1.0921 1.411 1.095 1.415 1.0956 1.414 1.0959 1.0953 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A63 3 3 4 2 2 10 2 2 5 4 4 7 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 1 1 3 2 2 2 26 26 27 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 11 11 10 12 12 5 6 6 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 3 5 5 26 27 28 27 28 28 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 105.7219 115.8268 119.7979 109.6957 120.1845 126.1301 111.1581 123.6104 125.2311 123.9656 108.8572 127.1719 109.0831 110.8495 110.3302 110.2474 109.5703 106.7361 109.9027 109.9911 110.0042 110.92 110.0337 105.921 111.9916 109.0688 109.2378 109.0199 110.2498 107.1447 111.674 109.4235 109.8507 109.0763 109.6807 107.0188 124.4941 131.0928 104.3964 108.0871 111.6573 109.8685 109.527 108.6217 109.0264 118.9582 120.9772 120.058 119.4335 119.3934 121.1573 119.7673 119.6002 120.5896 120.8517 119.173 119.9743 120.4927 119.4144 120.0841 119.3796 120.3255 120.293 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 11 11 3 3 11 11 3 3 3 4 4 4 2 2 12 12 2 2 10 10 2 2 6 6 2 2 2 5 5 5 4 4 4 10 10 10 4 4 7 7 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 14 14 3 3 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 4 4 4 4 11 11 11 11 11 11 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 12 10 12 5 6 5 6 26 27 28 26 27 28 1 5 1 5 13 14 13 14 7 10 7 10 8 18 19 8 18 19 9 20 21 9 20 21 1 3 1 3 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -4.0807 -162.9409 -139.2984 61.8414 4.06 -175.725 137.1183 -42.6667 -176.7549 62.7129 -58.3823 54.6314 -65.9007 173.004 -176.037 2.617 -18.7414 159.9127 -160.2111 20.7287 44.6485 -134.4117 176.7157 -2.5046 -3.5035 177.2762 -163.0867 -41.5117 76.5046 17.1588 138.7338 -103.2499 17.2629 139.6615 -104.0378 -163.6631 -41.2645 75.0362 178.4166 -0.1115 -0.7718 -179.2999 -45.1896 75.5727 -167.6208 -167.1292 -46.3669 70.4396 75.6848 -163.5529 -46.7464 -45.2822 75.5852 -167.2047 -167.1289 -46.2615 70.9486 76.0009 -163.1317 -45.9216 62.3686 -58.7009 -175.6111 -58.4221 -179.4915 63.5982 -175.7783 63.1523 -53.758 -179.4234 -0.85 -0.3544 178.219 -179.6849 2.6804 1.2652 -176.3695 -0.8116 179.5512 -179.3592 1.0037 -1.0229 -179.9442 176.588 -2.3332 1.0555 -179.4483 -179.3102 0.186 -0.1286 -179.625 178.7855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:11,17,15,16,9,8,13,14,7,6,12,5,4,10,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNC3C3CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s7s8;s1s3s5;s2;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478782 0.000000 2.384296 1.409817 0.000000 3.408682 1.386240 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3.092072 2.542367 0.000000 5.392656 5.307620 5.731749 3.905952 3.451166 3.526554 2.190148 2.187171 1.105995 4.794581 6.257022 7.110351 7.890936 7.902923 9.257992 9.273358 9.889246 4.359456 3.897980 2.615302 2.446137 2.535666 2.490268 1.780441 0.000000 5.608570 2.105169 3.390813 2.738912 4.030696 2.797976 5.244004 4.351821 5.174003 4.391895 1.101797 4.070754 5.319034 4.019574 6.275944 5.224051 6.243706 2.573941 2.674915 5.957521 5.889746 4.804267 4.824551 5.113355 6.223705 0.000000 4.808123 2.155040 2.804170 2.874544 3.740862 3.468061 5.016812 4.891743 5.190941 3.755345 1.108106 3.506934 4.413444 3.965964 5.469564 5.110968 5.770336 3.783455 3.140961 5.421984 5.849407 5.522357 5.487498 4.886727 6.292538 1.805003 0.000000 5.125369 2.126938 2.741676 3.411918 4.365782 4.128178 5.813828 5.617788 6.178112 4.108900 1.100546 2.817108 3.949157 2.629951 4.697854 3.660806 4.586097 4.029778 4.167437 6.375594 6.401713 5.951120 6.295644 6.148062 7.266514 1.788730 1.798399 0.000000 2.467630 4.059535 2.662498 4.783210 4.284497 6.264385 5.417007 7.070292 6.669561 2.861626 4.663968 2.174918 1.092113 3.445097 2.185375 3.924055 3.451854 6.770097 6.576519 5.305645 5.798053 7.264797 8.089645 6.719045 7.558886 5.736426 4.603996 4.552008 0.000000 4.765310 2.596166 2.708948 3.840317 4.481927 4.798650 5.901261 5.997307 6.603276 3.964315 2.910228 2.180105 3.448601 1.095001 3.918132 2.182334 3.446660 4.521446 5.342423 6.569465 6.095166 5.902736 6.853915 6.943121 7.577947 3.411933 3.842611 2.355289 4.343066 0.000000 4.747484 5.867645 4.615531 6.885456 6.581617 8.337124 7.782400 9.274486 9.049632 5.159573 6.217018 3.433672 2.166998 3.919747 1.095554 3.436834 2.179761 8.628178 8.682692 7.744478 8.023055 9.349988 10.298762 9.159533 9.946017 7.260438 6.303991 5.680954 2.509634 5.013419 0.000000 6.271931 4.963563 4.643451 6.266848 6.718481 7.296498 8.137089 8.488251 9.005651 5.852466 5.015439 3.439635 3.927929 2.170423 3.437954 1.095853 2.180320 7.000198 7.778708 8.668786 8.257759 8.345813 9.359751 9.323858 9.968345 5.586164 5.746130 4.107661 5.019777 2.506788 4.346412 0.000000 6.273515 6.216416 5.354614 7.469465 7.544815 8.758421 8.903546 9.864957 10.024328 6.311557 6.358441 3.929157 3.448556 3.445073 2.183336 2.182120 1.095323 8.730971 9.175571 9.151339 9.053678 9.806238 10.836337 10.248968 10.971205 7.207618 6.760732 5.513141 4.357606 4.352644 2.515369 2.515861 0.000000 1.1416565 0.2798901 0.2380403 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= 197 197 197 197 197 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 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= 9045 NPrTT= 46158 LenC2= 8253 LenP2D= 27353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.422003689075 -726.109281863351 0.312721825724 -726.658078037545 -0.548796174194 -726.753054817233 -0.094976779688 -726.807970249959 -0.054915432726 -726.818292826093 -0.010322576134 -726.819151457574 -0.000858631481 -726.819262582274 -0.000111124700 -726.819273887642 -0.000011305367 -726.819370532586 -0.000096644944 -726.819370013410 0.000000519176 -726.819370919290 -0.000000905880 -726.819370999240 -0.000000079950 -726.819371078005 -0.000000078765 -726.819371081080 -0.000000003076 -726.819371081159 -0.000000000078 -726.819371081186 -0.000000000027 -726.819371081 17 7.242306693395e+02 -4.066292974306e+03 1.427939093827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05145161e-01 -1.94719900e+00 -3.42528039e-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 8 7 7 6 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 -0.037270551 0.068620645 -0.002274641 -0.017433387 -0.020965522 0.019944346 -0.011764743 0.004109605 -0.011899580 0.027281487 -0.027938010 -0.001177549 -0.025187751 0.017036978 -0.007469979 -0.001965688 -0.008506259 -0.001564375 0.003449737 0.001899747 0.004196340 -0.000714912 0.003387454 0.001624119 0.001401288 -0.001388032 -0.001769616 0.054318236 -0.023603929 0.008868223 0.003163884 -0.005379609 -0.008920459 0.012905254 -0.005507908 -0.002110975 -0.000221375 0.018032221 -0.010610225 0.000711942 -0.015457919 0.007051096 -0.001912912 0.002671268 0.000236414 -0.002979092 -0.004323141 0.001640972 -0.016995271 -0.001037641 0.002511119 -0.001551917 -0.007588547 0.002795657 0.002686489 -0.005742509 -0.006913100 -0.002747367 0.006618165 -0.001946984 0.001086399 0.006663316 0.006168406 -0.001093486 0.000768349 0.006470214 0.004789905 -0.004263714 -0.000903319 0.000830105 -0.000941953 -0.006941862 0.005639065 0.002641279 0.002122982 0.003121911 -0.003175521 0.003472500 0.002828018 0.000507797 -0.009748082 -0.005967025 0.003079444 0.004259827 0.007612863 0.002304592 0.000267924 0.006807792 -0.002049878 0.001098609 -0.002243039 0.005453021 -0.001614355 -0.001886493 -0.005547321 0.002286196 -0.006699366 -0.000376468 0.000850159 0.068620645 0.012737090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.839037167695 -726.839085039901 -0.000047872207 -726.839083683409 0.000001356492 -726.839085525879 -0.000001842470 -726.839181753029 -0.000096227149 -726.839181566369 0.000000186660 -726.839181954081 -0.000000387712 -726.839182046066 -0.000000091984 -726.839182084036 -0.000000037970 -726.839182084632 -0.000000000596 -726.839182084697 -0.000000000065 -726.839182084716 -0.000000000019 -726.839182085 12 7.231669038256e+02 -4.039853071767e+03 1.415409465203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.719175 -14.072804 -14.062395 -9.985649 -9.950909 -9.949240 -9.944283 -9.921150 -9.907084 -9.906739 -9.906539 -9.903681 -9.902111 -9.901784 -9.899829 -9.899484 -9.898717 -0.969465 -0.912910 -0.810107 -0.765128 -0.760028 -0.715520 -0.684153 -0.674382 -0.663479 -0.627688 -0.596411 -0.564052 -0.549112 -0.537771 -0.512066 -0.494861 -0.471257 -0.452105 -0.434506 -0.433420 -0.415024 -0.400993 -0.390248 -0.388529 -0.385832 -0.384028 -0.373753 -0.370695 -0.358854 -0.354818 -0.341142 -0.338249 -0.320128 -0.314612 -0.302792 -0.296379 -0.294266 -0.289077 -0.280167 -0.251539 -0.225224 -0.202083 -0.192452 -0.173386 -0.054081 -0.035368 -0.023648 0.042707 0.058116 0.077433 0.083287 0.089489 0.095738 0.099424 0.107399 0.113131 0.124864 0.132227 0.134033 0.139513 0.142751 0.148882 0.151034 0.163408 0.166230 0.172274 0.174136 0.178676 0.189135 0.191256 0.201549 0.207284 0.208999 0.222200 0.230262 0.236557 0.239060 0.240230 0.247448 0.267637 0.276332 0.285268 0.290737 0.294792 0.296114 0.301429 0.313495 0.315087 0.325564 0.341066 0.344523 0.354471 0.358541 0.363992 0.371087 0.379410 0.381463 0.390227 0.394062 0.396371 0.408542 0.417938 0.422690 0.423388 0.438337 0.445711 0.451913 0.454395 0.467472 0.482929 0.491516 0.500187 0.507100 0.520039 0.527773 0.541580 0.546526 0.583669 0.588632 0.609202 0.617412 0.624728 0.633776 0.662394 0.674459 0.679329 0.710642 0.732110 0.752614 0.782059 0.807248 0.827901 0.852504 0.866105 0.878605 0.910693 0.912287 0.928680 0.947622 0.957451 0.966718 0.975197 0.982442 0.995128 1.030636 1.040348 1.051681 1.076130 1.083635 1.099223 1.112441 1.126508 1.130091 1.143522 1.151604 1.181151 1.186697 1.197156 1.218216 1.263630 1.285636 1.328609 1.388835 1.416160 1.472688 1.523294 1.576935 1.727094 22.299891 22.377370 22.541107 22.546286 22.554227 22.560152 22.595054 22.611929 22.636028 22.659076 22.673578 22.683189 22.767382 22.774035 31.519324 31.549917 41.587346 29.117579 22.046919 22.045356 15.955891 15.956499 15.954025 15.956783 15.957148 15.955556 15.955203 15.958525 15.955877 15.952256 15.956220 15.954571 15.958642 15.957319 1.918500 2.566894 1.794921 1.469424 1.687490 1.485032 1.469208 1.608809 1.694798 1.695841 1.531098 1.460079 1.591631 1.482935 1.488389 1.375762 1.383398 1.313499 1.327414 1.154294 1.089165 1.318426 1.029680 1.215297 1.237980 1.429740 1.215114 1.193482 1.326760 1.364214 1.136958 2.223317 1.252545 1.350336 1.367986 1.318096 1.259106 1.384707 1.609598 1.315520 1.154890 1.604761 2.146244 1.945746 1.744464 1.397572 1.669543 1.918793 2.342159 1.208329 1.392974 1.393706 1.470807 1.196479 1.552824 1.239660 1.131219 1.156764 1.203561 1.163176 1.156142 1.201529 1.167041 1.234982 1.375860 1.649100 1.841029 1.443141 1.395036 1.378924 1.235177 1.441168 1.684959 1.219423 1.341129 1.397717 1.283533 1.754385 1.367931 1.505217 1.399083 1.552474 1.377352 1.502393 1.766850 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0.47075 0.05385 0.04460 1.70700 1.80009 0.29006 0.19023 -0.89350 0.11668 0.28513 -0.24561 0.94632 -0.19618 -0.22513 -0.33021 -0.35369 -0.22958 0.06889 -0.11315 -0.25183 -0.15658 0.22514 -0.11149 0.30477 -0.35191 0.09444 0.48391 -1.42741 -0.63193 -1.30823 0.73952 2.85478 0.27627 -0.07227 1.07623 1.08818 0.28919 0.33196 -0.47550 0.26348 0.31786 -0.11272 -0.08048 -0.39411 0.15308 -0.67816 -0.08108 0.36053 -0.19482 0.82755 0.04189 -0.21275 -0.34762 -0.29767 -0.95958 -0.12214 0.40665 0.17153 0.36212 -0.42824 0.21097 0.95469 -2.21801 -1.06731 -0.76871 -0.11602 0.22752 0.06560 1.00369 -2.34612 2.02097 0.09887 0.20182 0.07916 -1.27143 1.78153 0.12385 -0.09680 -0.07390 0.01912 0.12448 0.03304 0.06863 -0.01009 0.02279 0.01115 0.01059 0.00546 0.00686 0.00054 -0.00991 -0.04510 -0.04321 0.00926 -0.00415 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85920 0.97184 0.86129 1.26396 1.04336 1.07202 0.41088 0.24578 0.39798 1.15937 0.83075 0.83183 0.81684 0.94286 0.92719 1.13505 0.09716 0.08551 0.32885 1.15929 0.83085 0.82582 0.77721 0.94924 0.88967 1.19681 0.12241 0.08593 0.44439 1.17438 0.81392 0.75930 0.36137 0.82518 0.93511 0.80747 -0.13651 -0.05561 0.21224 1.17425 0.81392 0.73862 0.47371 0.89936 0.89653 0.83527 -0.02374 -0.08679 0.25111 1.17424 0.81422 0.72334 0.62869 0.86397 0.89942 0.92010 0.09777 0.17089 0.18684 1.17424 0.81422 0.72235 0.64856 0.84788 0.90612 0.92793 0.07982 0.16104 0.20981 1.17430 0.81426 0.72242 0.63680 0.87702 0.86930 0.90426 0.15092 0.08055 0.18177 1.17430 0.81428 0.72232 0.63332 0.88772 0.85650 0.90813 0.15633 0.06550 0.19610 1.17451 0.81389 0.78451 0.23786 0.88755 0.83509 0.77780 0.13601 0.10604 0.17542 1.17425 0.81432 0.73396 0.72821 0.96957 0.85216 0.86785 0.21432 0.13832 0.16997 1.17437 0.81410 0.76529 0.32079 0.80442 0.93130 0.84298 -0.12138 -0.06297 0.08886 1.17437 0.81408 0.75392 0.54981 0.91668 0.90075 0.80204 0.04046 0.17665 0.23196 1.17435 0.81410 0.74933 0.53515 0.92792 0.89110 0.80761 0.07517 0.19903 0.21271 1.17442 0.81414 0.75587 0.52972 0.92003 0.89111 0.79196 0.03178 0.11527 0.19179 1.17441 0.81415 0.75485 0.52637 0.91289 0.89133 0.80012 -0.00574 0.12892 0.21786 1.17441 0.81419 0.75385 0.53311 0.93487 0.87256 0.79943 0.14627 0.03803 0.18701 0.51082 0.25810 0.51047 0.26254 0.51049 0.24855 0.51071 0.26438 0.51284 0.27075 0.51467 0.27588 0.51314 0.27937 0.51454 0.27439 0.51161 0.24677 0.50900 0.25139 0.51106 0.21895 0.50914 0.20559 0.51441 0.22656 0.51575 0.25729 0.51625 0.25872 0.51583 0.25609 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 O N N C 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 -0.258803 -0.155409 -0.281628 0.303156 0.027765 -0.479472 -0.491962 -0.411594 -0.414486 0.071333 -0.662936 0.442231 -0.360694 -0.386484 -0.216082 -0.215153 -0.253727 0.231075 0.226988 0.240962 0.224902 0.216406 0.209453 0.207489 0.211064 0.241629 0.239609 0.269986 0.285272 0.259034 0.226962 0.225036 0.228080 0.00000 8.08304123e-01 -2.03065252e+00 -3.80918319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0545 -5.1614 -0.9682 5.6390 -84.3777 -102.1610 -100.3432 -1.6331 -0.0547 -0.9943 11.2496 -6.5337 -4.7159 -1.6331 -0.0547 -0.9943 -30.2752 -30.2453 -0.0696 -6.7776 8.8024 9.1112 1.8878 0.9867 -4.6681 14.4255 -4477.1003 -1152.6723 -295.1476 -15.6271 -37.4028 1.7145 -18.1708 -12.7870 -3.3913 -938.6589 -885.7869 -221.9775 -43.8032 -6.2199 9.4836 0 -726.8391821 8.421E-9 1.373E-4 8.3637899,-4.8576405,-3.5061494,-1.214191,-0.0406784,-0.7392619 C01 [X(C14H16N2O1)] 0.8083041 -2.0306525 -0.3809183 @ -0.000290975 0.000481354 0.000068680 -0.000405099 0.000115754 -0.000348038 0.000101100 -0.000134340 0.000200139 0.000167571 -0.000190839 -0.000075622 -0.000049017 0.000054381 0.000098723 -0.000009519 0.000023596 -0.000075018 -0.000164496 -0.000048716 0.000170267 -0.000049952 0.000141664 0.000030376 0.000046363 -0.000129524 -0.000085576 0.000502929 -0.000515191 -0.000165998 0.000117560 0.000190255 0.000441860 0.000017209 0.000038437 -0.000060699 -0.000089962 0.000124268 -0.000103279 0.000021075 -0.000052018 -0.000011288 0.000036101 -0.000179533 0.000079516 0.000026826 0.000091579 -0.000001708 -0.000136247 0.000039309 -0.000005557 0.000006144 -0.000046940 0.000049058 -0.000011564 -0.000052880 -0.000000467 -0.000008896 0.000056932 -0.000075291 0.000019877 0.000101467 -0.000049580 -0.000024409 -0.000008976 -0.000007160 0.000066502 -0.000013178 -0.000025762 -0.000017877 0.000027533 0.000011232 0.000053027 -0.000017453 0.000050949 0.000020352 -0.000036674 -0.000033583 0.000007317 -0.000036180 -0.000102244 -0.000023922 -0.000029404 -0.000036043 0.000036968 -0.000014970 0.000029875 -0.000014954 0.000003647 0.000058565 0.000016490 0.000064579 -0.000035968 0.000021398 -0.000051099 0.000015452 0.000012083 0.000003158 -0.000005810 212.16259999999988 AuxInfo=1/0/N:11,17,15,16,9,8,13,14,7,6,12,5,4,10,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNC3C3CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s7s8;s1s3s5;s2;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000120997 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:11,17,15,16,9,8,13,14,7,6,12,5,4,10,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNC3C3CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s7s8;s1s3s5;s2;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26915.inp" -scrdir="/scratch/" chk=000120997-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000120997 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 16 14 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 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| 0.000506 0.000137 0.015805 0.004790 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.486269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.4375508912 202 472 202 61 61 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 0 212.16259999999988 AuxInfo=1/0/N:11,17,15,16,9,8,13,14,7,6,12,5,4,10,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNC3C3CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s7s8;s1s3s5;s2;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577073 0.000000 2.408443 1.438477 0.000000 3.553155 1.411747 2.272178 0.000000 2.485863 2.303123 2.303693 1.380148 0.000000 4.973092 2.571892 3.727979 1.505954 2.563339 0.000000 3.214201 3.745914 3.777236 2.548104 1.505448 3.090967 0.000000 5.304250 3.829523 4.710509 2.493504 2.857244 1.555101 2.567245 0.000000 4.662439 4.247560 4.724161 2.848887 2.502968 2.574835 1.551759 1.550864 0.000000 1.266785 2.364135 1.452968 2.312756 1.462590 3.773250 2.658251 4.297514 3.906663 0.000000 4.756613 1.484073 2.476238 2.505558 3.571163 3.123080 4.939615 4.622240 5.163532 3.613253 0.000000 3.033935 2.482675 1.425601 3.606593 3.668409 4.995194 5.099020 6.044436 6.125879 2.566335 3.098284 0.000000 3.021131 3.747028 2.451080 4.719501 4.474960 6.175838 5.766505 7.120269 6.953590 3.108871 4.269718 1.419713 0.000000 4.309870 2.913845 2.476710 4.201008 4.584040 5.377933 6.032139 6.538689 6.918034 3.733710 3.259594 1.420348 2.460284 0.000000 4.287593 4.908807 3.739801 6.001996 5.833698 7.422664 7.125704 8.418982 8.327466 4.474353 5.264147 2.443937 1.410410 2.824236 0.000000 5.276684 4.312499 3.759966 5.609251 5.922332 6.779803 7.346942 7.940767 8.302219 4.931867 4.485172 2.449172 2.832129 1.411032 2.442276 0.000000 5.277085 5.146265 4.259312 6.384293 6.457616 7.692439 7.830373 8.789919 8.934666 5.240443 5.360366 2.833836 2.457286 2.452609 1.414972 1.414009 0.000000 5.654685 2.796646 4.123548 2.163433 3.371074 1.107125 4.001285 2.199029 3.522004 4.425565 3.177030 5.202616 6.510410 5.288829 7.640911 6.640651 7.708062 0.000000 5.494158 3.006696 4.169125 2.159149 3.180697 1.110121 3.676241 2.192540 2.950721 4.305277 3.092847 5.431463 6.544346 5.867362 7.801223 7.245657 8.114259 1.779307 0.000000 3.070000 4.408615 4.170224 3.354071 2.151082 4.004367 1.105719 3.520399 2.203607 2.876570 5.526422 5.433237 5.852178 6.540337 7.220817 7.790594 8.094797 4.989338 4.401693 0.000000 3.443594 4.278073 4.238921 3.166966 2.153891 3.680987 1.109223 2.951114 2.194911 3.079369 5.612789 5.425031 6.088117 6.255731 7.368797 7.515703 8.013205 4.401092 4.459781 1.768014 0.000000 5.394024 4.086460 4.898821 2.860795 3.111304 2.184272 2.787422 1.107747 2.179917 4.456384 5.066178 6.127385 7.238233 6.501232 8.471573 7.862284 8.758236 2.442322 3.087019 3.843051 2.743446 0.000000 6.370870 4.706722 5.703049 3.440253 3.915809 2.185063 3.524725 1.105852 2.194373 5.358172 5.275693 7.032310 8.135564 7.463973 9.431013 8.865339 9.765594 2.597096 2.436734 4.367942 3.903725 1.781078 0.000000 4.926516 4.417900 4.898940 3.111736 2.877335 2.799089 2.186580 2.181289 1.108609 4.168351 5.085723 6.323271 7.078532 7.197928 8.478275 8.579347 9.154360 3.851536 2.746551 2.455001 3.091327 3.092072 2.542367 0.000000 5.392656 5.307620 5.731749 3.905953 3.451165 3.526553 2.190148 2.187172 1.105995 4.794581 6.257022 7.110351 7.890936 7.902923 9.257991 9.273358 9.889245 4.359456 3.897980 2.615302 2.446136 2.535666 2.490268 1.780440 0.000000 5.608570 2.105168 3.390813 2.738912 4.030696 2.797977 5.244005 4.351821 5.174003 4.391895 1.101797 4.070754 5.319034 4.019574 6.275943 5.224051 6.243706 2.573942 2.674916 5.957521 5.889746 4.804268 4.824551 5.113356 6.223706 0.000000 4.808123 2.155040 2.804170 2.874544 3.740862 3.468061 5.016812 4.891743 5.190940 3.755345 1.108107 3.506935 4.413444 3.965965 5.469564 5.110968 5.770336 3.783456 3.140960 5.421984 5.849407 5.522357 5.487497 4.886728 6.292538 1.805003 0.000000 5.125369 2.126938 2.741676 3.411917 4.365782 4.128178 5.813829 5.617788 6.178112 4.108900 1.100547 2.817108 3.949157 2.629952 4.697854 3.660806 4.586097 4.029779 4.167437 6.375593 6.401713 5.951120 6.295643 6.148062 7.266514 1.788730 1.798399 0.000000 2.467630 4.059535 2.662497 4.783209 4.284497 6.264384 5.417006 7.070292 6.669560 2.861626 4.663967 2.174918 1.092113 3.445097 2.185375 3.924055 3.451854 6.770096 6.576519 5.305644 5.798053 7.264796 8.089645 6.719044 7.558885 5.736426 4.603996 4.552008 0.000000 4.765311 2.596167 2.708949 3.840317 4.481927 4.798650 5.901261 5.997307 6.603276 3.964315 2.910229 2.180106 3.448601 1.095001 3.918132 2.182334 3.446660 4.521446 5.342422 6.569465 6.095166 5.902736 6.853915 6.943121 7.577947 3.411933 3.842612 2.355290 4.343066 0.000000 4.747484 5.867645 4.615531 6.885455 6.581618 8.337124 7.782400 9.274486 9.049632 5.159573 6.217017 3.433671 2.166999 3.919747 1.095554 3.436834 2.179760 8.628178 8.682692 7.744477 8.023055 9.349988 10.298761 9.159533 9.946017 7.260438 6.303991 5.680953 2.509634 5.013419 0.000000 6.271931 4.963563 4.643451 6.266847 6.718481 7.296498 8.137089 8.488251 9.005650 5.852466 5.015439 3.439635 3.927930 2.170423 3.437954 1.095853 2.180321 7.000198 7.778708 8.668786 8.257759 8.345813 9.359750 9.323858 9.968345 5.586164 5.746131 4.107661 5.019778 2.506787 4.346412 0.000000 6.273515 6.216416 5.354615 7.469465 7.544816 8.758421 8.903546 9.864957 10.024327 6.311558 6.358442 3.929157 3.448556 3.445073 2.183336 2.182121 1.095324 8.730971 9.175571 9.151339 9.053678 9.806238 10.836337 10.248968 10.971205 7.207618 6.760732 5.513141 4.357607 4.352644 2.515369 2.515862 0.000000 C14H16N2O 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 0 212.16259999999988 AuxInfo=1/0/N:11,17,15,16,9,8,13,14,7,6,12,5,4,10,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNC3C3CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s7s8;s1s3s5;s2;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1416564 0.2798901 0.2380403 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= 9045 NPrTT= 46158 LenC2= 8253 LenP2D= 27353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.464283391172 -725.880695984567 0.583587406605 -726.535388388391 -0.654692403823 -726.816633621833 -0.281245233442 -726.829138686733 -0.012505064900 -726.838190439651 -0.009051752918 -726.838992385510 -0.000801945859 -726.839073621938 -0.000081236428 -726.839091486368 -0.000017864431 -726.839189598135 -0.000098111766 -726.839188188412 0.000001409722 -726.839190182304 -0.000001993892 -726.839190131280 0.000000051024 -726.839190209352 -0.000000078072 -726.839190218230 -0.000000008878 -726.839190218492 -0.000000000261 -726.839190218517 -0.000000000025 -726.839190218517 0.000000000000 -726.839190219 18 7.231668641481e+02 -4.039853061989e+03 1.415409456731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523560. IVT= 144192 IEndB= 144192 NGot= 2818572288 MDV= 2608231341 LenX= 2608231341 LenY= 2608190096 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= 20503 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. 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= 20503 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= 8.60D-15 1.00D-09 XBig12= 4.23D+02 1.15D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 2.38D+02 2.63D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 7.20D-01 6.33D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 4.45D-04 1.74D-03. 64 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 6.28D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 5.16D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.49D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.154 -0.404 166.906 -2.273 9.488 100.770 372.948 -3.236 384.099 -8.171 33.334 175.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1665.900S 2017-08-28T05:58:43.000+02:00 -18.71917 -14.07281 -14.06240 -9.98565 -9.95091 -9.94924 -9.94428 -9.92115 -9.90709 -9.90674 -9.90654 -9.90368 -9.90211 -9.90178 -9.89983 -9.89949 -9.89872 -0.96946 -0.91291 -0.81011 -0.76513 -0.76003 -0.71552 -0.68415 -0.67438 -0.66348 -0.62769 -0.59641 -0.56405 -0.54911 -0.53777 -0.51207 -0.49486 -0.47126 -0.45210 -0.43451 -0.43342 -0.41503 -0.40099 -0.39025 -0.38853 -0.38583 -0.38403 -0.37375 -0.37070 -0.35885 -0.35482 -0.34114 -0.33825 -0.32013 -0.31461 -0.30279 -0.29638 -0.29427 -0.28908 -0.28017 -0.25154 -0.22522 -0.20208 -0.19245 -0.17339 -0.05408 -0.03537 -0.02365 0.04271 0.05811 0.07743 0.08329 0.08949 0.09574 0.09942 0.10740 0.11313 0.12486 0.13223 0.13403 0.13951 0.14275 0.14888 0.15103 0.16341 0.16623 0.17227 0.17413 0.17867 0.18914 0.19126 0.20155 0.20728 0.20900 0.22220 0.23026 0.23655 0.23907 0.24023 0.24745 0.26764 0.27633 0.28526 0.29074 0.29479 0.29612 0.30143 0.31349 0.31508 0.32556 0.34106 0.34452 0.35447 0.35854 0.36399 0.37108 0.37941 0.38146 0.39022 0.39406 0.39637 0.40854 0.41793 0.42268 0.42338 0.43834 0.44571 0.45191 0.45440 0.46747 0.48293 0.49151 0.50019 0.50709 0.52004 0.52777 0.54158 0.54653 0.58367 0.58863 0.60920 0.61741 0.62473 0.63377 0.66239 0.67445 0.67933 0.71064 0.73211 0.75261 0.78205 0.80725 0.82790 0.85250 0.86611 0.87860 0.91069 0.91229 0.92868 0.94762 0.95745 0.96671 0.97519 0.98244 0.99512 1.03064 1.04034 1.05167 1.07613 1.08363 1.09922 1.11244 1.12651 1.13009 1.14353 1.15160 1.18115 1.18670 1.19715 1.21821 1.26363 1.28563 1.32861 1.38884 1.41616 1.47268 1.52328 1.57693 1.72709 22.29989 22.37737 22.54111 22.54629 22.55423 22.56015 22.59505 22.61193 22.63603 22.65908 22.67358 22.68319 22.76738 22.77404 31.51932 31.54992 41.58735 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 O N N C 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 -0.258800 -0.155423 -0.281619 0.303199 0.027755 -0.479555 -0.491951 -0.411521 -0.414552 0.071316 -0.662922 0.442213 -0.360689 -0.386444 -0.216075 -0.215162 -0.253729 0.231086 0.227011 0.240961 0.224896 0.216397 0.209450 0.207508 0.211068 0.241627 0.239605 0.269981 0.285266 0.259024 0.226955 0.225040 0.228081 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 O N N C C C C C C C C C C C C C C -0.258800 -0.155423 -0.281619 0.303199 0.027755 -0.021458 -0.026093 0.014326 0.004024 0.071316 0.088292 0.442213 -0.075422 -0.127420 0.010881 0.009878 -0.025648 0.00000 -8.20340351e-01 -2.03172316e+00 3.47969547e-01 2.38154450e+02 -4.04298162e-01 1.66906029e+02 -2.27270828e+00 9.48757760e+00 1.00769795e+02 -3.2332 -0.0007 -0.0002 0.0004 5.6826 10.0104 44.6115 63.8653 92.1297 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 44.5669 63.8482 92.1278 110.1337 128.0882 147.5263 193.8674 221.8098 254.1293 261.2744 270.1410 288.0422 318.7858 340.1007 407.6475 413.2524 460.3956 472.7890 503.6325 566.5389 581.3579 613.8681 617.0413 644.6422 678.9477 700.3679 706.6819 759.4653 779.3391 822.6055 841.6641 854.6262 870.9858 904.1332 910.5707 959.9013 969.6741 984.5611 986.1881 990.8255 1010.3698 1038.8196 1076.0746 1079.9161 1082.5651 1096.7712 1115.0109 1130.2219 1138.0189 1167.8874 1171.4741 1185.9236 1188.7918 1236.8485 1247.5427 1269.9687 1299.6416 1316.1962 1329.5186 1335.6407 1340.7884 1359.7196 1384.7273 1411.0883 1436.1176 1445.2600 1453.9949 1462.9797 1467.9534 1468.7078 1474.8629 1484.7611 1493.9102 1588.3115 1608.2445 1632.0419 1639.3802 2960.1997 2969.3968 2971.6320 2981.8909 2988.5790 3023.4059 3037.7601 3047.9857 3056.6027 3078.4566 3118.2117 3126.9121 3138.1897 3152.5435 3164.9631 3190.5062 4.5961 3.8105 4.1965 2.9367 2.9935 3.8403 1.0952 3.0826 4.7917 3.4080 3.2551 2.5152 4.5185 2.9914 3.5366 3.5712 2.6351 4.0825 3.4205 3.4292 5.2551 6.2568 6.8226 4.8093 3.3197 2.0546 6.2569 1.7402 4.3310 1.5532 1.2552 2.4268 2.8264 1.4979 1.4217 2.3707 1.3661 3.3260 2.5467 2.2038 4.0118 1.9876 2.1021 1.9279 2.1818 1.9171 1.6951 1.2733 1.3494 1.5382 1.0515 1.1297 4.1988 1.2893 1.3873 1.9449 1.7020 1.7169 2.2268 1.4076 1.4760 1.9637 8.7182 2.7796 1.3999 2.1161 1.1097 1.0776 1.0772 1.1223 1.1034 2.3938 1.1061 6.4724 6.2843 11.1721 8.1134 1.0632 1.0425 1.0665 1.0631 1.0628 1.0943 1.0935 1.0991 1.1042 1.0918 1.1018 1.0849 1.0892 1.0939 1.0995 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