Gaussian 09 GINC-KIMIK2124 CBGUSER 000088388 EM64L-G09RevD.01 16-Jun-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 164.11979999999994 0 1 AuxInfo=1/0/N:13,7,8,9,10,12,6,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,6.3,9.3,13.1/rA:33O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2;s2;s1s3;s11;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12011.inp" -scrdir="/scratch/" chk=000088388.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 000088388 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 1 1 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 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 1.0078250 1.0078250 0 2 2 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 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 11 5 9 10 6 11 24 5 6 7 8 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 12 13 31 32 33 1.2268 1.4604 1.4631 1.4632 1.4382 1.388 1.0162 1.5533 1.5479 1.5433 1.5428 1.0986 1.0986 1.0778 1.0941 1.0954 1.096 1.0959 1.0904 1.1003 1.0936 1.0942 1.0895 1.0996 1.0936 1.1015 1.094 1.4874 1.3364 1.0844 1.085 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 6 6 11 5 5 5 6 6 7 2 2 2 4 4 14 3 3 3 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 2 2 2 25 25 26 2 2 2 28 28 29 1 1 3 11 11 13 12 12 32 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 11 24 24 6 7 8 7 8 8 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 3 12 12 13 31 31 32 33 33 110.5376 110.5298 110.3766 122.5894 117.9621 119.4007 112.2635 108.1778 110.459 109.8401 108.1775 107.8318 114.0024 109.2846 108.6625 110.1 109.4555 104.9324 113.7808 96.5366 109.2823 113.5423 111.4051 111.4339 112.3155 110.9406 110.8121 107.326 107.5398 107.6999 115.0889 109.0389 113.0632 102.4989 112.1599 103.7327 113.55 116.4376 105.8838 113.0233 103.2271 102.8534 115.574 103.9627 116.6572 101.1838 115.3585 100.5256 125.3425 122.5566 112.1007 120.4078 119.2687 120.3235 119.982 122.6081 117.4099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 11 11 11 24 24 24 6 6 24 24 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 3 3 11 11 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 12 12 12 12 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 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 13 13 13 13 4 14 15 4 14 15 25 26 27 25 26 27 28 29 30 28 29 30 4 16 17 4 16 17 1 12 1 12 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 31 13 31 32 33 32 33 62.4671 -61.199 -175.1733 -60.0348 176.299 62.3248 42.7765 -91.1061 155.329 165.368 31.4854 -82.0795 -33.3259 -143.2367 107.1639 -155.9219 94.1672 -15.4322 -119.9984 120.672 5.2193 62.5329 -56.7967 -172.2494 0.0009 -179.8379 177.4345 -2.4042 56.8914 -179.8843 -65.0322 178.2521 -58.5236 56.3285 -63.9401 59.2843 174.1363 -179.7823 -70.6542 56.139 59.8146 168.9428 -64.2641 -57.6447 51.4834 178.2766 177.3256 57.2098 -62.3751 -59.8269 -179.9427 60.4725 57.8477 -62.2681 178.147 92.0363 -153.4843 -38.6576 -31.2012 83.2782 -161.895 -149.9436 -35.4643 79.3625 0.2452 -179.8455 -179.9108 -0.0015 179.9521 -0.0367 0.0438 -179.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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= 7021 NPrTT= 34786 LenC2= 6590 LenP2D= 22179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.33D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00157 0.00251 0.00269 0.00331 0.00408 0.00617 0.00846 0.00935 0.01275 0.01447 0.01839 0.01958 0.02910 0.02937 0.04333 0.04354 0.04736 0.04947 0.05023 0.05250 0.05402 0.05426 0.05429 0.05454 0.05502 0.05739 0.06808 0.06982 0.07326 0.07441 0.10185 0.10673 0.13274 0.13555 0.14554 0.15066 0.15621 0.15779 0.15889 0.15953 0.15994 0.15997 0.16000 0.16000 0.16005 0.16012 0.16016 0.16048 0.16181 0.16296 0.16400 0.16810 0.22022 0.22104 0.22500 0.22657 0.25029 0.25352 0.26689 0.26935 0.28060 0.28311 0.29049 0.33013 0.33545 0.33671 0.33791 0.33920 0.33946 0.34086 0.34130 0.34151 0.34247 0.34285 0.34380 0.34399 0.34433 0.34715 0.34762 0.35314 0.35434 0.35472 0.35579 0.36595 0.36803 0.37739 0.40919 0.45005 0.47290 0.48276 0.58187 0.88166 RFO step: Lambda=-7.74273296D-08. 1 2 3 0.00295544 0.00000545 0.00000000 0.00000245 0.00000083 0.00000083 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.40365 2.76261 2.75732 2.75841 2.77884 2.62868 1.92979 2.98405 2.94713 2.92954 2.92882 2.10078 2.09960 2.09090 2.08850 2.08793 2.09194 2.08890 2.08853 2.09257 2.09105 2.08884 2.11228 2.09897 2.08850 2.09869 2.11279 2.83587 2.56402 2.07835 2.06925 2.07182 2.11008 2.11153 2.03434 2.14253 2.06883 2.07175 1.89599 1.87083 1.93536 1.91993 1.92704 1.91385 2.10231 1.88651 1.88139 1.85510 1.86611 1.85941 1.99916 1.89790 1.85146 1.90518 1.91456 1.89256 1.94049 1.93145 1.94098 1.88238 1.87415 1.89209 1.95041 1.93962 1.93224 1.88940 1.88176 1.86731 1.91729 2.00065 1.92320 1.87271 1.88171 1.86380 1.91803 1.92320 2.00168 1.88031 1.87259 1.86337 2.13921 2.15168 1.99230 2.11571 2.06102 2.10646 2.13028 2.08499 2.06791 1.39430 -0.74023 -2.74372 -1.49016 2.65850 0.65501 0.43658 -1.67325 2.50728 -2.95125 1.22211 -0.88055 -0.43247 -2.50190 1.67847 2.95558 0.88614 -1.21667 -1.87757 2.26921 0.23685 1.27710 -0.85930 -2.89167 0.00377 -3.13400 3.13226 -0.00551 1.02804 -3.10549 -1.12444 3.10199 -1.03154 0.94951 -1.09265 1.05700 3.03805 3.06871 -1.08203 0.98938 1.02592 -3.12482 -1.05341 -1.08870 1.04375 3.11516 3.12208 1.03052 -1.07360 -1.10269 3.08894 0.98482 1.01981 -1.07175 3.10732 1.13036 -3.04012 -0.96752 -0.97200 1.14071 -3.06988 -3.09022 -0.97752 1.09508 -0.00081 -3.14114 3.13693 -0.00340 -3.14025 0.00072 0.00005 3.14102 0.00001 0.00007 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00006 0.00000 -0.00004 -0.00005 0.00001 0.00000 -0.00008 -0.00006 0.00002 -0.00006 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00000 -0.00002 -0.00005 -0.00003 0.00001 -0.00008 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00015 0.00019 0.00022 0.00001 -0.00004 0.00004 0.00001 0.00005 -0.00011 -0.00011 0.00003 0.00013 -0.00021 0.00005 0.00014 0.00004 -0.00001 0.00001 -0.00004 0.00013 -0.00009 0.00011 -0.00003 -0.00008 -0.00006 0.00004 -0.00008 0.00003 0.00004 0.00004 -0.00021 0.00011 0.00004 0.00013 -0.00013 0.00007 -0.00006 -0.00004 0.00006 -0.00009 0.00005 0.00008 -0.00001 -0.00006 0.00004 0.00005 -0.00012 0.00010 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00245 0.00250 0.00239 -0.00030 -0.00024 -0.00035 -0.00231 -0.00213 -0.00225 0.00031 0.00050 0.00037 0.00112 0.00109 0.00099 -0.00150 -0.00152 -0.00163 -0.00078 -0.00099 -0.00091 -0.00108 -0.00128 -0.00120 0.00001 -0.00004 0.00030 0.00025 0.00308 0.00302 0.00306 0.00298 0.00293 0.00296 0.00310 0.00305 0.00308 0.00146 0.00167 0.00162 0.00145 0.00167 0.00162 0.00135 0.00157 0.00152 0.00069 0.00067 0.00065 0.00068 0.00066 0.00064 0.00072 0.00070 0.00068 0.00002 0.00011 0.00030 0.00005 0.00014 0.00033 0.00009 0.00018 0.00037 -0.00007 0.00006 -0.00002 0.00011 0.00011 -0.00003 -0.00002 -0.00016 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00012 0.00004 0.00005 -0.00003 0.00000 0.00002 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00006 0.00001 0.00005 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00012 0.00024 0.00014 0.00005 0.00000 -0.00005 -0.00013 0.00010 -0.00010 0.00006 0.00007 0.00000 -0.00031 0.00004 0.00011 0.00014 0.00006 -0.00001 0.00012 -0.00006 0.00001 -0.00008 0.00006 -0.00004 -0.00006 -0.00003 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00002 0.00000 0.00003 -0.00016 0.00011 0.00000 -0.00001 0.00003 0.00007 0.00013 -0.00016 0.00000 -0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00096 0.00097 0.00091 -0.00141 -0.00140 -0.00146 -0.00154 -0.00145 -0.00146 0.00074 0.00084 0.00082 0.00176 0.00163 0.00167 -0.00051 -0.00064 -0.00060 -0.00105 -0.00098 -0.00090 -0.00105 -0.00097 -0.00089 -0.00014 -0.00009 -0.00014 -0.00010 -0.00020 -0.00024 -0.00017 -0.00014 -0.00019 -0.00011 -0.00013 -0.00018 -0.00010 0.00060 0.00054 0.00047 0.00052 0.00046 0.00039 0.00044 0.00038 0.00031 0.00128 0.00128 0.00127 0.00121 0.00121 0.00121 0.00134 0.00134 0.00133 -0.00039 -0.00036 -0.00038 -0.00021 -0.00018 -0.00020 -0.00033 -0.00029 -0.00031 -0.00007 -0.00010 -0.00011 -0.00015 -0.00004 0.00007 0.00000 0.00011 -0.00001 -0.00008 -0.00001 -0.00005 -0.00008 0.00000 0.00000 -0.00021 -0.00002 0.00006 -0.00009 0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00006 -0.00007 0.00001 -0.00002 -0.00009 0.00003 0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00028 0.00044 0.00036 0.00006 -0.00004 -0.00002 -0.00011 0.00015 -0.00021 -0.00005 0.00010 0.00013 -0.00052 0.00009 0.00024 0.00018 0.00005 0.00000 0.00008 0.00006 -0.00009 0.00002 0.00003 -0.00013 -0.00012 0.00001 -0.00007 0.00007 0.00006 0.00005 -0.00022 0.00007 0.00006 0.00018 -0.00015 0.00007 -0.00002 -0.00020 0.00017 -0.00010 0.00004 0.00011 0.00006 0.00008 -0.00013 0.00005 -0.00014 0.00007 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00340 0.00347 0.00330 -0.00171 -0.00164 -0.00181 -0.00385 -0.00357 -0.00371 0.00105 0.00133 0.00119 0.00288 0.00273 0.00266 -0.00201 -0.00216 -0.00223 -0.00184 -0.00197 -0.00181 -0.00212 -0.00226 -0.00209 -0.00013 -0.00013 0.00016 0.00015 0.00288 0.00278 0.00289 0.00284 0.00274 0.00285 0.00297 0.00287 0.00298 0.00206 0.00222 0.00209 0.00198 0.00213 0.00201 0.00179 0.00195 0.00182 0.00197 0.00195 0.00192 0.00189 0.00187 0.00184 0.00206 0.00204 0.00201 -0.00038 -0.00025 -0.00008 -0.00016 -0.00003 0.00013 -0.00024 -0.00011 0.00005 -0.00014 -0.00005 -0.00013 -0.00004 0.00007 0.00004 -0.00003 -0.00005 2.40365 2.76253 2.75731 2.75836 2.77876 2.62867 1.92979 2.98385 2.94712 2.92960 2.92873 2.10079 2.09962 2.09087 2.08854 2.08792 2.09191 2.08889 2.08859 2.09249 2.09106 2.08882 2.11220 2.09900 2.08852 2.09865 2.11276 2.83587 2.56402 2.07833 2.06924 2.07181 2.11036 2.11197 2.03471 2.14259 2.06879 2.07173 1.89587 1.87098 1.93515 1.91987 1.92713 1.91398 2.10179 1.88660 1.88163 1.85528 1.86617 1.85941 1.99925 1.89796 1.85137 1.90521 1.91460 1.89243 1.94037 1.93146 1.94091 1.88246 1.87421 1.89215 1.95020 1.93969 1.93230 1.88958 1.88161 1.86737 1.91727 2.00045 1.92338 1.87262 1.88175 1.86392 1.91809 1.92328 2.00156 1.88037 1.87245 1.86344 2.13920 2.15168 1.99230 2.11569 2.06102 2.10647 2.13031 2.08494 2.06793 1.39770 -0.73676 -2.74042 -1.49186 2.65686 0.65320 0.43273 -1.67682 2.50356 -2.95019 1.22344 -0.87936 -0.42959 -2.49918 1.68113 2.95357 0.88398 -1.21889 -1.87941 2.26724 0.23504 1.27497 -0.86156 -2.89376 0.00364 -3.13413 3.13242 -0.00535 1.03092 -3.10271 -1.12156 3.10483 -1.02880 0.95235 -1.08968 1.05987 3.04102 3.07077 -1.07981 0.99147 1.02790 -3.12269 -1.05140 -1.08690 1.04569 3.11698 3.12404 1.03247 -1.07167 -1.10080 3.09081 0.98667 1.02186 -1.06971 3.10933 1.12999 -3.04037 -0.96760 -0.97215 1.14067 -3.06975 -3.09046 -0.97763 1.09513 -0.00095 -3.14119 3.13680 -0.00344 -3.14018 0.00077 0.00002 3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.009835 0.002954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.363751e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 11 5 9 10 6 11 24 5 6 7 8 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 12 13 31 32 33 1.272 1.4619 1.4591 1.4597 1.4705 1.391 1.0212 1.5791 1.5596 1.5502 1.5499 1.1117 1.1111 1.1065 1.1052 1.1049 1.107 1.1054 1.1052 1.1073 1.1065 1.1054 1.1178 1.1107 1.1052 1.1106 1.118 1.5007 1.3568 1.0998 1.095 1.0964 -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 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 5 5 9 6 6 11 5 5 5 6 6 7 2 2 2 4 4 14 3 3 3 4 4 16 4 4 4 18 18 19 4 4 4 21 21 22 2 2 2 25 25 26 2 2 2 28 28 29 1 1 3 11 11 13 12 12 32 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 11 24 24 6 7 8 7 8 8 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 3 12 12 13 31 31 32 33 33 120.8986 120.982 116.5593 122.7582 118.5352 118.7025 108.6321 107.1905 110.8878 110.0037 110.4111 109.6555 120.4536 108.0893 107.7955 106.2893 106.9204 106.5363 114.5436 108.7415 106.0807 109.159 109.6965 108.4357 111.1821 110.6638 111.2099 107.8527 107.3808 108.4089 111.7504 111.1318 110.7094 108.2547 107.817 106.9887 109.8527 114.6288 110.1914 107.2985 107.814 106.7881 109.895 110.1911 114.6881 107.734 107.2914 106.7631 122.5674 123.282 114.1502 121.2211 118.0875 120.6913 122.0558 119.4614 118.4828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 11 11 11 24 24 24 6 6 24 24 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 3 3 11 11 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 12 12 12 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 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 13 13 13 4 14 15 4 14 15 25 26 27 25 26 27 28 29 30 28 29 30 4 16 17 4 16 17 1 12 1 12 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 13 31 13 31 32 33 32 79.8875 -42.4121 -157.2034 -85.3797 152.3207 37.5294 25.0141 -95.8701 143.6563 -169.094 70.0218 -50.4518 -24.7784 -143.3484 96.1695 169.3422 50.7723 -69.7098 -107.577 130.0163 13.5703 73.1723 -49.2345 -165.6804 0.216 -179.565 179.4655 -0.3154 58.9025 -177.9316 -64.4259 177.7311 -59.103 54.4026 -62.6043 60.5616 174.0673 175.8242 -61.9959 56.6872 58.7809 -179.0392 -60.3561 -62.3776 59.8023 178.4854 178.8818 59.0444 -61.5125 -63.1795 176.9831 56.4262 58.4307 -61.4067 178.0363 64.765 -174.1862 -55.4349 -55.6912 65.3576 -175.8912 -177.0566 -56.0078 62.7435 -0.0463 -179.9742 179.7329 -0.195 -179.9232 0.0415 0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:13,7,8,9,10,12,6,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,6.3,9.3,13.1/rA:33O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2;s2;s1s3;s11;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.740185 0.000000 2.324194 4.380583 0.000000 4.013884 2.528036 2.501989 0.000000 5.062570 1.460373 3.867948 1.553319 0.000000 2.880083 3.036111 1.438189 1.547950 2.575050 0.000000 3.912831 3.840687 2.991585 1.543289 2.508036 2.529720 0.000000 4.986669 3.064794 2.936621 1.542830 2.543317 2.503306 2.494058 0.000000 6.487237 1.463131 4.690093 2.980289 2.402635 3.613053 4.373130 2.721605 0.000000 5.091995 1.463221 3.965385 2.955809 2.402596 2.656491 4.333541 3.663838 2.402631 0.000000 1.226836 5.513263 1.388033 3.595393 4.890055 2.479001 3.646427 4.230925 5.998408 4.957978 0.000000 2.383534 6.760589 2.385858 4.727686 6.155233 3.757368 4.666244 5.000753 7.033975 6.240388 1.487350 0.000000 2.826483 7.944153 3.627910 5.904007 7.285501 4.909578 5.662463 6.287149 8.313615 7.356105 2.451633 1.336443 0.000000 5.928802 2.097440 4.680124 2.189186 1.098576 3.522679 2.730166 2.780639 2.653818 3.353694 5.714030 6.894901 8.029015 0.000000 4.858534 2.089584 4.184417 2.180933 1.098593 2.854993 2.702232 3.490821 3.348024 2.653688 4.957115 6.336743 7.340215 1.742342 0.000000 3.521280 2.875216 1.892852 2.211448 2.948030 1.077773 3.487158 2.715033 3.237744 2.190673 3.020099 4.141168 5.334417 3.930073 3.376793 0.000000 2.448315 3.329201 2.074750 2.197572 2.811103 1.094075 2.822547 3.474040 4.251397 2.748854 2.552725 4.012693 4.964119 3.821115 2.654985 1.794546 0.000000 3.613619 4.705054 2.693567 2.205748 3.487779 2.799445 1.095365 2.740959 5.070713 5.048189 3.163534 3.910737 4.868994 3.739462 3.737048 3.750831 3.200464 0.000000 4.985403 4.116784 3.999180 2.189098 2.728372 3.493209 1.096044 2.757111 4.516710 4.916272 4.704000 5.622210 6.605930 2.490088 3.002893 4.352842 3.824680 1.765280 0.000000 3.594258 4.128596 3.348194 2.187392 2.769214 2.782319 1.095931 3.463927 4.961636 4.459801 3.685525 4.854151 5.682743 3.101941 2.505778 3.819360 2.631253 1.767609 1.769964 0.000000 5.170071 3.159889 2.930076 2.235136 3.112579 2.616128 3.432812 1.090360 2.536334 3.481515 4.309102 4.980318 6.311769 3.522137 4.077274 2.392997 3.677030 3.581937 3.826251 4.317304 0.000000 4.882258 4.134610 2.845265 2.167597 3.447508 2.928011 2.527565 1.100287 3.801444 4.628038 3.991332 4.489001 5.742253 3.614789 4.272818 3.287197 3.899709 2.327655 2.783006 3.579879 1.708450 0.000000 5.979554 3.179064 4.014903 2.213182 2.676666 3.465716 2.932125 1.093585 2.607028 4.138004 5.277299 6.031992 7.300849 2.481504 3.703098 3.660087 4.341440 3.323781 2.776370 3.918853 1.812276 1.725645 0.000000 3.208956 4.679026 1.016152 2.843413 4.276808 2.114577 3.420155 2.711260 4.670505 4.379812 2.084232 2.496038 3.831128 4.977678 4.800389 2.247288 2.981397 2.991533 4.283278 4.017888 2.498870 2.428547 3.780620 0.000000 7.005399 2.148793 5.147135 3.154976 2.585237 4.161467 4.305730 2.637020 1.094189 3.370033 6.468347 7.435836 8.725978 2.378959 3.606771 3.987833 4.852915 5.006036 4.188923 5.007498 2.721646 3.634587 2.086541 5.050754 0.000000 6.183412 2.178814 4.192733 3.038519 2.987922 3.356406 4.514590 2.480396 1.089506 2.567317 5.545274 6.437375 7.743346 3.414586 3.949139 2.767456 4.163071 5.010162 4.813859 5.192947 1.875942 3.452447 2.649741 4.007097 1.821200 0.000000 7.385760 2.056806 5.643359 4.045126 3.286230 4.545495 5.438298 3.792939 1.099577 2.787325 6.935166 7.975854 9.250363 3.471615 4.092771 4.031137 5.095967 6.163974 5.550351 5.963885 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85927 0.96983 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AuxInfo=1/0/N:13,7,8,9,10,12,6,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,6.3,9.3,13.1/rA:33O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2;s2;s1s3;s11;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723664 0.000000 2.336174 4.543315 0.000000 3.857264 2.640225 2.549473 0.000000 4.851903 1.461910 3.895605 1.579093 0.000000 2.876123 3.129085 1.470498 1.559556 2.549384 0.000000 3.597496 3.902544 3.030692 1.550243 2.518688 2.547463 0.000000 4.943734 3.202751 3.073511 1.549865 2.576973 2.553478 2.534104 0.000000 6.894369 1.459111 5.359452 3.448397 2.541054 4.106680 4.765588 3.348150 0.000000 5.665274 1.459690 4.730721 3.496680 2.542604 3.334114 4.762060 4.256113 2.482804 0.000000 1.271959 5.621558 1.391037 3.553302 4.827437 2.512168 3.520341 4.289981 6.594655 5.683812 0.000000 2.442308 6.945683 2.427991 4.765277 6.172709 3.825549 4.641052 5.165816 7.779451 7.040876 1.500679 0.000000 2.903598 8.107981 3.686867 5.915930 7.266148 4.988829 5.573155 6.430281 9.030233 8.135556 2.490753 1.356821 0.000000 5.649760 2.093383 4.699664 2.171207 1.111684 3.490341 2.688339 2.772580 2.695482 3.401595 5.611861 6.886669 7.964796 0.000000 4.521160 2.089128 4.124856 2.179274 1.111060 2.778685 2.657655 3.509379 3.411042 2.665072 4.788220 6.231444 7.185625 1.781403 0.000000 3.720175 2.808017 2.105268 2.188404 2.784604 1.106459 3.503744 2.782528 3.622079 2.767305 3.269897 4.444288 5.658312 3.789303 3.171744 0.000000 2.393766 3.375423 2.069812 2.194422 2.747412 1.105186 2.787203 3.511122 4.610077 3.295428 2.545270 4.021091 4.979979 3.747412 2.517497 1.794189 0.000000 3.330472 4.795597 2.737940 2.204957 3.504675 2.830496 1.104885 2.778861 5.565407 5.589642 3.037031 3.886153 4.782538 3.705699 3.695173 3.837834 3.190624 0.000000 4.659390 4.155188 4.065365 2.199980 2.745472 3.517765 1.107008 2.796173 4.828772 5.237717 4.592524 5.622328 6.522954 2.442828 2.980145 4.357756 3.790120 1.787787 0.000000 3.169964 4.159202 3.330048 2.205696 2.774155 2.776293 1.105397 3.508123 5.260469 4.787085 3.490255 4.742261 5.496837 3.072618 2.443313 3.790471 2.559165 1.781110 1.794503 0.000000 5.464540 2.970905 3.389252 2.212024 2.881251 2.786631 3.511848 1.105204 2.815829 3.893221 4.742182 5.589416 6.915308 3.216345 3.892252 2.559254 3.800935 3.791795 3.827174 4.379626 0.000000 4.776647 4.250036 2.808340 2.205840 3.547662 2.856434 2.759634 1.107338 4.408823 5.179582 3.926563 4.520570 5.779143 3.757444 4.354856 3.214691 3.861660 2.543720 3.112056 3.779852 1.792870 0.000000 5.797555 3.469464 4.104099 2.199871 2.790356 3.521531 2.807678 1.106534 3.369614 4.753247 5.230513 6.085971 7.301092 2.527879 3.771593 3.779443 4.363624 3.158779 2.614762 3.830011 1.787256 1.779507 0.000000 3.233710 4.918650 1.021203 2.978676 4.398650 2.154047 3.581719 2.971437 5.485575 5.195338 2.083816 2.540006 3.894993 5.117817 4.830071 2.455392 2.984392 3.154886 4.495366 4.104383 3.140033 2.459932 4.018980 0.000000 7.230035 2.108624 5.688371 3.495156 2.640857 4.513058 4.590643 3.183219 1.105365 3.411374 6.909540 8.051139 9.296723 2.339560 3.598034 4.243213 5.074717 5.391427 4.410469 5.198510 2.872231 4.243838 2.843849 5.776788 0.000000 6.935923 2.176644 5.124755 3.620966 3.166361 4.063038 5.068539 3.177634 1.117771 2.911116 6.452621 7.497370 8.802643 3.458548 4.114761 3.398530 4.752620 5.695201 5.246293 5.681620 2.331465 4.100555 3.370520 5.062628 1.790537 0.000000 7.772403 2.116954 6.337943 4.483227 3.389942 5.036962 5.765554 4.458401 1.110727 2.698877 7.545568 8.765150 10.001300 3.494650 4.072728 4.464340 5.419163 6.617576 5.794727 6.162528 3.879658 5.514013 4.432985 6.490161 1.790742 1.788945 0.000000 5.114052 2.109523 4.647708 3.573063 2.642936 3.260426 4.582671 4.666785 3.411788 1.105186 5.366797 6.802220 7.772855 3.570889 2.299483 2.958551 2.858506 5.431268 5.137891 4.355933 4.521359 5.519792 5.202298 5.300086 4.195763 3.925414 3.666052 0.000000 6.726332 2.117342 5.826718 4.519577 3.389748 4.441942 5.761422 5.164026 2.701166 1.110579 6.779191 8.129653 9.216931 4.052912 3.481088 3.818491 4.376974 6.636817 6.131998 5.769143 4.708404 6.138039 5.540141 6.252878 3.666015 3.211907 2.439412 1.789567 0.000000 5.483981 2.178071 4.343988 3.679001 3.170906 3.130900 5.069182 4.267897 2.909883 1.118038 5.346442 6.591415 7.717846 4.126364 3.412255 2.273687 3.231351 5.727686 5.691538 5.172649 3.731262 5.050743 4.955485 4.694350 3.925566 2.908530 3.205266 1.790527 1.788751 0.000000 3.393368 7.091094 2.604828 4.926680 6.413387 4.074731 4.973251 4.994021 7.739390 7.267260 2.239592 1.099813 2.138663 7.084690 6.652588 4.536369 4.527844 4.165538 5.884974 5.295115 5.314001 4.207928 5.914858 2.263503 7.984371 7.319015 8.746263 7.191574 8.340386 6.732383 0.000000 3.998454 9.077073 4.576234 6.844015 8.251213 5.952145 6.495440 7.205728 9.926220 9.125761 3.502296 2.148734 1.094997 8.919919 8.227515 6.566105 6.025394 5.622855 7.395550 6.493067 7.665561 6.448970 8.057047 4.603858 10.171515 9.627949 10.913710 8.810216 10.205205 8.654996 2.499408 0.000000 2.588931 8.200595 4.057426 6.090660 7.305315 5.159252 5.618747 6.836634 9.255927 8.155048 2.694050 2.122791 1.096358 8.015500 7.058523 5.903968 4.916958 4.936757 6.573032 5.327673 7.378501 6.310047 7.679622 4.500994 9.539324 9.145916 10.188970 7.652096 9.218991 7.827228 3.106474 1.883097 0.000000 1.6202453 0.3409055 0.3255681 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= 167 167 167 167 167 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7021 NPrTT= 34786 LenC2= 6520 LenP2D= 21718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.61D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.571460914438 -576.685906549408 -0.114445634970 -576.760059478933 -0.074152929525 -576.228583912656 0.531475566277 -576.872559828425 -0.643975915770 -576.919021769287 -0.046461940861 -576.922316687337 -0.003294918050 -576.922453136043 -0.000136448707 -576.922486226568 -0.000033090524 -576.922489137741 -0.000002911173 -576.922561835043 -0.000072697302 -576.922562382118 -0.000000547075 -576.922562132449 0.000000249669 -576.922562465121 -0.000000332672 -576.922562476191 -0.000000011070 -576.922562476613 -0.000000000422 -576.922562476668 -0.000000000055 -576.922562476657 0.000000000011 -576.922562477 18 5.750353279617e+02 -3.071225705128e+03 1.055234426229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99133001e-01 -6.72237150e-01 -1.43956234e+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 8 7 7 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 1 1 -0.001026440 0.024776095 0.055215619 0.017806858 -0.018448363 -0.000443356 0.027567897 -0.014179687 0.012883896 0.001006150 -0.012259959 -0.000799718 0.011533371 -0.001770401 0.006532500 0.003808699 -0.004500821 -0.006559283 0.000163992 0.002660675 0.003656679 0.022405021 -0.020831184 -0.003822249 -0.047025211 0.022719559 -0.006093488 -0.048972160 0.048053522 0.009526682 -0.002237952 -0.026564781 -0.054109852 -0.008228730 0.001846988 -0.000077932 0.019780728 -0.001771452 -0.001841534 -0.002109632 -0.005716572 -0.002570392 0.002414691 0.003809190 0.005399306 -0.021630340 0.010787928 0.003038398 0.004674412 0.002944179 0.002261358 0.005267932 -0.000383527 -0.003054046 -0.004811634 -0.004954361 0.000376506 0.001645358 0.002157994 0.006426940 -0.007746781 0.005549050 -0.003695754 0.007207178 -0.006133091 0.002276120 -0.005997942 0.001100967 -0.002173377 0.001849390 -0.001903700 -0.002757377 0.005076644 -0.004331274 0.002178444 0.011201138 -0.003836397 -0.006001748 -0.008575265 0.005377592 -0.004389188 0.006426084 -0.007613826 -0.001527495 -0.006555845 0.011184584 0.000137920 0.011831972 -0.005251086 -0.005258203 -0.002513632 -0.003966959 -0.008779091 0.007548675 -0.001950923 -0.002990550 -0.001784629 0.003400038 0.007034265 0.055215619 0.014444362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.982145556953 -576.982219736110 -0.000074179157 -576.982219156155 0.000000579955 -576.982213898242 0.000005257913 -576.982213502138 0.000000396104 -576.982214189666 -0.000000687528 -576.982214388403 -0.000000198738 -576.982214403097 -0.000000014694 -576.982214404462 -0.000000001365 -576.982214404642 -0.000000000180 -576.982214404640 0.000000000002 -576.982214405 11 5.739831382918e+02 -3.017336857003e+03 1.029098955716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.722436 -14.024677 -13.980677 -9.994956 -9.923846 -9.918201 -9.917421 -9.911442 -9.910697 -9.908895 -9.908687 -9.884772 -9.874545 -0.935074 -0.839674 -0.827244 -0.733410 -0.707658 -0.640616 -0.635736 -0.627230 -0.612628 -0.559901 -0.529265 -0.519108 -0.484394 -0.455923 -0.436486 -0.426569 -0.422840 -0.400290 -0.390280 -0.380365 -0.372418 -0.364245 -0.356419 -0.353318 -0.339175 -0.335092 -0.325802 -0.323468 -0.320745 -0.317837 -0.313911 -0.293468 -0.291280 -0.280839 -0.241101 -0.209485 -0.197880 -0.144908 -0.071703 0.039040 0.047067 0.064944 0.094747 0.096778 0.104905 0.113911 0.115535 0.118777 0.124369 0.127908 0.128232 0.137695 0.143282 0.149564 0.151287 0.163296 0.173206 0.180683 0.182987 0.191764 0.196219 0.198811 0.203418 0.211571 0.214564 0.220352 0.235731 0.241992 0.250527 0.262995 0.266537 0.271600 0.286129 0.291573 0.297277 0.301578 0.314230 0.323277 0.324949 0.334565 0.353905 0.356395 0.366325 0.371006 0.380649 0.387978 0.392566 0.408833 0.420699 0.431815 0.445321 0.458391 0.468055 0.475750 0.497481 0.500971 0.516552 0.519901 0.540230 0.551981 0.563460 0.591439 0.645262 0.685317 0.715675 0.753215 0.781142 0.789504 0.806500 0.814783 0.825079 0.865352 0.870060 0.891305 0.900331 0.909220 0.920277 0.965456 0.983108 0.994744 1.016774 1.030004 1.038939 1.061031 1.077573 1.085264 1.087906 1.118950 1.121722 1.140955 1.173224 1.192599 1.197130 1.219324 1.238475 1.242795 1.267097 1.309954 1.323695 1.340620 1.415087 1.501715 1.545201 1.727719 22.337345 22.477976 22.519513 22.531846 22.584703 22.633535 22.647986 22.652372 22.677064 22.691655 31.517986 31.524955 41.580454 29.117717 22.045420 22.049863 15.958513 15.957643 15.959248 15.955485 15.958725 15.958659 15.956537 15.960096 15.956383 15.956380 2.437937 2.062555 1.803118 1.452595 1.591089 1.419150 1.494147 1.451884 1.349559 1.572120 1.493740 1.480810 1.393254 1.200531 1.200939 1.057756 1.160076 1.184194 1.102875 1.172247 1.188267 1.162391 1.596803 1.349991 1.074272 1.122602 1.255131 1.156951 1.490513 1.312603 1.163457 1.308862 1.342870 1.298204 1.305267 1.968611 2.338964 1.684563 1.584643 1.853139 1.289952 1.139458 1.257485 1.185267 1.153388 1.228275 1.307817 1.318494 1.189427 1.105293 1.134513 1.130552 1.180502 1.298111 1.267077 1.064266 1.386234 1.044978 1.403783 1.011013 1.324457 1.251387 1.156309 1.353900 1.097834 1.231240 1.460531 1.502286 1.440836 1.437006 1.295084 1.479935 1.363727 1.505326 1.356612 1.995189 1.658708 1.444247 1.236542 1.765238 1.865426 1.696514 2.137798 1.853280 1.815133 2.245585 1.979319 2.184206 2.399270 2.486443 1.932872 2.198470 2.231775 2.272793 2.016542 1.775764 2.015134 2.012481 1.988086 2.031511 1.803143 2.789525 2.189513 2.276582 2.447081 2.407360 2.461578 2.438911 2.743173 2.810305 2.883317 2.929360 2.813441 3.020725 2.537245 2.938180 2.909906 2.828441 2.983994 3.064891 2.729273 2.743383 2.698930 2.668148 2.664538 2.676121 2.743224 2.647225 2.722630 2.636641 2.631976 2.620672 2.629299 2.686056 2.746144 2.882957 2.794937 2.793440 2.688096 2.798918 3.051234 3.802576 3.759045 5.165281 57.407107 57.405767 57.389363 57.394189 57.396692 57.399504 57.397940 57.399310 57.396121 57.376824 80.072136 80.071367 105.844059 5.739831382918D+02 PT2536.200S 2017-06-16T04:37:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N 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 H H -0.246258 0.026691 -0.395408 0.452568 -0.578752 -0.471764 -0.758357 -0.820882 -0.665597 -0.709529 0.232547 -0.252306 -0.504849 0.235921 0.236684 0.244058 0.268260 0.225307 0.213878 0.227262 0.212823 0.234228 0.232223 0.305979 0.229336 0.193348 0.243309 0.251009 0.257917 0.193958 0.211589 0.217706 0.257102 0.00000 -9.91820 -9.91742 -9.91144 -9.91070 -9.90889 -9.90869 -9.88477 -9.87455 -0.93507 -0.83967 -0.82724 -0.73341 -0.70766 -0.64062 -0.63574 -0.62723 -0.61263 -0.55990 -0.52927 -0.51911 -0.48439 -0.45592 -0.43649 -0.42657 -0.42284 -0.40029 -0.39028 -0.38037 -0.37242 -0.36425 -0.35642 -0.35332 -0.33918 -0.33509 -0.32580 -0.32347 -0.32075 -0.31784 -0.31391 -0.29347 -0.29128 -0.28084 -0.24110 -0.20948 -0.19788 -0.14491 -0.07170 0.03904 0.04707 0.06494 0.09475 0.09678 0.10490 0.11391 0.11554 0.11878 0.12437 0.12791 0.12823 0.13769 0.14328 0.14956 0.15129 0.16330 0.17321 0.18068 0.18299 0.19176 0.19622 0.19881 0.20342 0.21157 0.21456 0.22035 0.23573 0.24199 0.25053 0.26299 0.26654 0.27160 0.28613 0.29157 0.29728 0.30158 0.31423 0.32328 0.32495 0.33456 0.35391 0.35639 0.36632 0.37101 0.38065 0.38798 0.39257 0.40883 0.42070 0.43181 0.44532 0.45839 0.46805 0.47575 0.49748 0.50097 0.51655 0.51990 0.54023 0.55198 0.56346 0.59144 0.64526 0.68532 0.71568 0.75322 0.78114 0.78950 0.80650 0.81478 0.82508 0.86535 0.87006 0.89130 0.90033 0.90922 0.92028 0.96546 0.98311 0.99474 1.01677 1.03000 1.03894 1.06103 1.07757 1.08526 1.08791 1.11895 1.12172 1.14096 1.17322 1.19260 1.19713 1.21932 1.23847 1.24279 1.26710 1.30995 1.32369 1.34062 1.41509 1.50172 1.54520 1.72772 22.33734 22.47798 22.51951 22.53185 22.58470 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13251 0.85920 0.97182 0.85737 1.30455 1.04641 1.02784 0.46519 0.37789 0.23944 1.15907 0.83141 0.80446 0.64906 1.09289 0.90352 1.09840 0.27358 0.02929 0.24029 1.15918 0.83110 0.82295 0.72852 0.96460 1.14418 0.99332 0.12310 0.46140 0.16672 1.17444 0.81400 0.73045 0.46234 0.85521 0.84504 0.84972 -0.02655 -0.02215 -0.05257 1.17439 0.81416 0.72920 0.64035 0.86151 0.87642 0.87112 0.13505 0.18877 0.16083 1.17431 0.81416 0.72870 0.66385 0.78692 0.90573 0.94424 0.02903 0.11934 0.24427 1.17425 0.81427 0.72284 0.71382 0.91145 0.89732 0.89780 0.19126 0.19790 0.19699 1.17426 0.81426 0.72351 0.71342 0.91365 0.90554 0.88490 0.23174 0.21239 0.17587 1.17429 0.81442 0.73394 0.68237 0.87465 0.93302 0.86732 0.16959 0.20722 0.14816 1.17429 0.81441 0.73379 0.68323 0.93920 0.79752 0.93849 0.21870 0.08970 0.21855 1.17455 0.81419 0.79447 0.21486 0.88228 0.75644 0.84827 0.07527 0.15379 0.03707 1.17446 0.81412 0.76314 0.47253 0.91153 0.78150 0.90357 0.03355 0.25231 0.11831 1.17449 0.81423 0.76405 0.59615 0.93311 0.72380 0.93314 0.12452 0.23541 0.19275 0.51419 0.28158 0.51416 0.27477 0.51575 0.25609 0.50765 0.24488 0.51000 0.27085 0.51060 0.28567 0.50952 0.26233 0.51289 0.26780 0.51150 0.28199 0.51041 0.27467 0.49858 0.20986 0.51342 0.26748 0.51293 0.29671 0.51222 0.27453 0.51294 0.26394 0.51214 0.27504 0.51305 0.29651 0.51515 0.27980 0.51265 0.26721 0.50555 0.24330 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 H H H H H H H H H H H H H H H H H H H H -0.282220 -0.081959 -0.395064 0.370081 -0.451811 -0.410552 -0.717907 -0.749529 -0.605003 -0.607878 0.248806 -0.225023 -0.491648 0.204236 0.211075 0.228155 0.247466 0.219158 0.203734 0.228142 0.219313 0.206510 0.214922 0.291560 0.219099 0.190366 0.213246 0.223125 0.212824 0.190443 0.205053 0.220131 0.251148 0.00000 -4.42022356e-01 -4.44512093e-01 -1.37316513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1235 -1.1298 -3.4902 3.8367 -78.0319 -82.4679 -81.8636 -3.8645 -6.7101 -0.1320 2.7559 -1.6801 -1.0758 -3.8645 -6.7101 -0.1320 56.5425 15.9320 5.6258 -11.1100 -9.4451 -22.1194 4.6206 2.2751 6.0986 2.6262 -3411.2500 -670.3636 -444.5845 62.4852 -63.2790 115.6345 -8.3916 -85.4099 -7.7437 -748.1714 -713.1404 -192.3329 3.5154 -26.6299 24.9005 0 -576.9822144 7.271E-9 2.149E-5 2.0489642,-1.2491029,-0.7998613,-2.8731688,-4.9887806,-0.0981616 C01 [X(C10H20N2O1)] -0.4420224 -0.4445121 -1.3731651 @ -0.000004885 0.000007185 0.000012856 0.000046254 0.000016054 -0.000061544 -0.000015189 0.000025723 0.000017249 -0.000013453 0.000059881 -0.000037821 0.000036166 -0.000062645 0.000040029 0.000020156 -0.000042619 -0.000031592 0.000001481 -0.000039543 0.000039613 0.000041744 -0.000027886 0.000012021 -0.000044048 -0.000009036 -0.000021333 -0.000066298 0.000060825 0.000031571 0.000005616 0.000001400 -0.000010858 -0.000008966 -0.000000644 -0.000003245 0.000014316 0.000000002 0.000009616 -0.000015913 -0.000002031 0.000008674 -0.000001789 0.000007468 -0.000025855 0.000004803 0.000016207 0.000032650 0.000002880 0.000001552 0.000006397 -0.000004035 0.000007280 -0.000011678 -0.000000749 0.000001003 -0.000007046 -0.000007766 0.000003701 -0.000006560 -0.000008045 -0.000004646 -0.000006158 -0.000003498 0.000007111 0.000005810 -0.000009083 0.000000822 -0.000011781 -0.000002793 -0.000020302 0.000008666 0.000005329 0.000001530 -0.000004779 0.000004725 -0.000000281 0.000005862 0.000006040 -0.000001443 -0.000001715 0.000008598 -0.000001200 -0.000015699 0.000005553 -0.000017167 0.000002225 0.000006894 -0.000001885 0.000003871 0.000004338 0.000004576 0.000008117 0.000000090 0.000004755 0.000007495 -0.000008471 0.000004252 0.000004944 164.11979999999994 AuxInfo=1/0/N:13,7,8,9,10,12,6,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,6.3,9.3,13.1/rA:33O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2;s2;s1s3;s11;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000088388 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,7,8,9,10,12,6,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,6.3,9.3,13.1/rA:33O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2;s2;s1s3;s11;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18654.inp" -scrdir="/scratch/" chk=000088388-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088388 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 1 1 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 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 1.0078250 1.0078250 0 2 2 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 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| 0.000229 0.000061 0.077626 0.030117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 837.2725458732 170 392 170 51 51 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 0 164.11979999999994 AuxInfo=1/0/N:13,7,8,9,10,12,6,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,6.3,9.3,13.1/rA:33O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2;s2;s1s3;s11;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723664 0.000000 2.336173 4.543314 0.000000 3.857264 2.640225 2.549472 0.000000 4.851903 1.461910 3.895604 1.579093 0.000000 2.876123 3.129084 1.470498 1.559556 2.549384 0.000000 3.597495 3.902545 3.030692 1.550244 2.518688 2.547463 0.000000 4.943734 3.202751 3.073511 1.549865 2.576973 2.553478 2.534104 0.000000 6.894369 1.459111 5.359452 3.448397 2.541054 4.106680 4.765589 3.348150 0.000000 5.665275 1.459689 4.730721 3.496680 2.542605 3.334114 4.762061 4.256113 2.482804 0.000000 1.271958 5.621558 1.391037 3.553302 4.827437 2.512168 3.520341 4.289981 6.594655 5.683813 0.000000 2.442308 6.945683 2.427991 4.765277 6.172709 3.825549 4.641052 5.165817 7.779451 7.040876 1.500680 0.000000 2.903597 8.107981 3.686867 5.915929 7.266148 4.988828 5.573155 6.430280 9.030232 8.135556 2.490753 1.356821 0.000000 5.649760 2.093384 4.699664 2.171208 1.111684 3.490341 2.688339 2.772580 2.695482 3.401595 5.611862 6.886670 7.964796 0.000000 4.521160 2.089127 4.124855 2.179274 1.111060 2.778684 2.657655 3.509379 3.411041 2.665072 4.788220 6.231444 7.185624 1.781404 0.000000 3.720175 2.808017 2.105268 2.188403 2.784604 1.106459 3.503744 2.782529 3.622079 2.767306 3.269897 4.444288 5.658312 3.789304 3.171744 0.000000 2.393766 3.375423 2.069811 2.194422 2.747412 1.105186 2.787204 3.511122 4.610077 3.295428 2.545270 4.021091 4.979978 3.747412 2.517497 1.794189 0.000000 3.330471 4.795597 2.737939 2.204958 3.504676 2.830497 1.104885 2.778861 5.565408 5.589642 3.037031 3.886153 4.782538 3.705700 3.695174 3.837834 3.190625 0.000000 4.659390 4.155188 4.065365 2.199981 2.745472 3.517765 1.107008 2.796173 4.828771 5.237717 4.592524 5.622329 6.522954 2.442828 2.980145 4.357756 3.790121 1.787787 0.000000 3.169963 4.159203 3.330048 2.205696 2.774156 2.776294 1.105398 3.508123 5.260470 4.787085 3.490255 4.742261 5.496836 3.072619 2.443313 3.790471 2.559166 1.781110 1.794504 0.000000 5.464541 2.970905 3.389253 2.212024 2.881251 2.786631 3.511848 1.105204 2.815829 3.893221 4.742182 5.589417 6.915307 3.216345 3.892252 2.559255 3.800936 3.791795 3.827174 4.379626 0.000000 4.776647 4.250036 2.808340 2.205840 3.547662 2.856435 2.759635 1.107338 4.408823 5.179583 3.926563 4.520570 5.779142 3.757445 4.354857 3.214691 3.861660 2.543720 3.112056 3.779852 1.792870 0.000000 5.797554 3.469464 4.104098 2.199870 2.790355 3.521530 2.807678 1.106534 3.369614 4.753247 5.230512 6.085970 7.301092 2.527879 3.771593 3.779442 4.363624 3.158779 2.614762 3.830011 1.787255 1.779506 0.000000 3.233709 4.918649 1.021203 2.978675 4.398649 2.154047 3.581719 2.971436 5.485575 5.195338 2.083817 2.540007 3.894993 5.117817 4.830070 2.455391 2.984392 3.154886 4.495366 4.104383 3.140033 2.459932 4.018980 0.000000 7.230035 2.108625 5.688370 3.495156 2.640857 4.513058 4.590643 3.183218 1.105365 3.411374 6.909540 8.051139 9.296722 2.339560 3.598033 4.243213 5.074717 5.391427 4.410468 5.198510 2.872230 4.243838 2.843848 5.776787 0.000000 6.935922 2.176644 5.124754 3.620965 3.166361 4.063038 5.068539 3.177634 1.117772 2.911116 6.452621 7.497370 8.802643 3.458548 4.114761 3.398530 4.752620 5.695202 5.246292 5.681620 2.331465 4.100555 3.370520 5.062627 1.790538 0.000000 7.772402 2.116954 6.337942 4.483227 3.389942 5.036962 5.765554 4.458401 1.110727 2.698876 7.545568 8.765150 10.001299 3.494650 4.072728 4.464340 5.419163 6.617576 5.794727 6.162528 3.879658 5.514013 4.432985 6.490160 1.790743 1.788945 0.000000 5.114052 2.109522 4.647708 3.573063 2.642936 3.260426 4.582671 4.666785 3.411788 1.105186 5.366798 6.802221 7.772855 3.570889 2.299483 2.958551 2.858507 5.431268 5.137891 4.355933 4.521360 5.519792 5.202298 5.300086 4.195763 3.925414 3.666052 0.000000 6.726332 2.117342 5.826718 4.519577 3.389749 4.441942 5.761423 5.164027 2.701166 1.110579 6.779192 8.129654 9.216931 4.052912 3.481088 3.818491 4.376975 6.636818 6.131998 5.769144 4.708405 6.138040 5.540141 6.252878 3.666015 3.211907 2.439412 1.789567 0.000000 5.483981 2.178071 4.343987 3.679001 3.170907 3.130899 5.069183 4.267897 2.909883 1.118039 5.346443 6.591415 7.717846 4.126365 3.412255 2.273687 3.231351 5.727687 5.691539 5.172649 3.731262 5.050743 4.955485 4.694349 3.925566 2.908530 3.205266 1.790528 1.788751 0.000000 3.393367 7.091094 2.604828 4.926680 6.413388 4.074731 4.973252 4.994021 7.739390 7.267261 2.239592 1.099813 2.138663 7.084690 6.652588 4.536370 4.527844 4.165538 5.884975 5.295115 5.314001 4.207928 5.914858 2.263504 7.984371 7.319015 8.746262 7.191575 8.340387 6.732383 0.000000 3.998454 9.077073 4.576234 6.844015 8.251213 5.952145 6.495440 7.205728 9.926220 9.125761 3.502295 2.148734 1.094998 8.919920 8.227515 6.566105 6.025394 5.622855 7.395551 6.493067 7.665562 6.448970 8.057047 4.603859 10.171515 9.627949 10.913710 8.810217 10.205205 8.654996 2.499408 0.000000 2.588931 8.200594 4.057426 6.090660 7.305315 5.159252 5.618747 6.836634 9.255927 8.155048 2.694050 2.122791 1.096358 8.015501 7.058523 5.903968 4.916957 4.936757 6.573032 5.327673 7.378501 6.310047 7.679622 4.500994 9.539323 9.145915 10.188970 7.652096 9.218991 7.827227 3.106473 1.883097 0.000000 C10H20N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,7,8,9,10,12,6,5,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,6.3,9.3,13.1/rA:33O1NNCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2;s2;s1s3;s11;s12;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s3;s9;s9;s9;s10;s10;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6202452 0.3409055 0.3255681 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= 7021 NPrTT= 34786 LenC2= 6520 LenP2D= 21718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.61D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.643433543462 -576.744495530905 -0.101061987443 -576.782872852523 -0.038377321618 -576.411140438491 0.371732414032 -576.955366637985 -0.544226199494 -576.977757157736 -0.022390519751 -576.981882312043 -0.004125154307 -576.982082043213 -0.000199731170 -576.982099403816 -0.000017360603 -576.982102361840 -0.000002958024 -576.982216284692 -0.000113922853 -576.982216540759 -0.000000256066 -576.982216426963 0.000000113796 -576.982216573759 -0.000000146796 -576.982216581684 -0.000000007925 -576.982216582044 -0.000000000360 -576.982216582092 -0.000000000048 -576.982216582103 -0.000000000011 -576.982216582 18 5.739831672268e+02 -3.017336875022e+03 1.029098945340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150009. 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= 14535 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= 6.07D-15 1.00D-09 XBig12= 2.61D+02 9.49D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 4.10D+01 1.82D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.44D-01 4.76D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 2.86D-05 6.69D-04. 42 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 2.27D-09 6.65D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 1.48D-13 5.58D-08. 1 vectors produced by pass 6 Test12= 6.07D-15 1.00D-09 XBig12= 1.28D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.540 0.110 104.334 -8.638 -6.476 108.305 267.275 8.582 167.429 -29.820 -25.392 201.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1656.700S 2017-06-16T04:44:34.000+02:00 -18.72245 -14.02468 -13.98068 -9.99497 -9.92385 -9.91820 -9.91741 -9.91144 -9.91070 -9.90889 -9.90868 -9.88478 -9.87453 -0.93508 -0.83968 -0.82724 -0.73341 -0.70766 -0.64062 -0.63574 -0.62723 -0.61262 -0.55990 -0.52927 -0.51911 -0.48439 -0.45593 -0.43649 -0.42657 -0.42284 -0.40029 -0.39028 -0.38037 -0.37242 -0.36424 -0.35642 -0.35332 -0.33918 -0.33509 -0.32580 -0.32347 -0.32074 -0.31784 -0.31391 -0.29347 -0.29128 -0.28083 -0.24110 -0.20949 -0.19789 -0.14491 -0.07170 0.03904 0.04707 0.06495 0.09474 0.09678 0.10491 0.11391 0.11554 0.11877 0.12437 0.12791 0.12823 0.13770 0.14328 0.14957 0.15130 0.16329 0.17321 0.18068 0.18300 0.19174 0.19621 0.19881 0.20342 0.21157 0.21456 0.22035 0.23573 0.24199 0.25054 0.26298 0.26654 0.27161 0.28617 0.29160 0.29730 0.30157 0.31423 0.32328 0.32495 0.33457 0.35392 0.35639 0.36634 0.37100 0.38067 0.38796 0.39255 0.40884 0.42069 0.43180 0.44530 0.45839 0.46807 0.47574 0.49748 0.50098 0.51651 0.51989 0.54021 0.55206 0.56346 0.59142 0.64526 0.68531 0.71569 0.75322 0.78113 0.78948 0.80651 0.81477 0.82509 0.86537 0.87007 0.89130 0.90034 0.90924 0.92029 0.96547 0.98312 0.99475 1.01679 1.03001 1.03894 1.06103 1.07756 1.08527 1.08790 1.11896 1.12174 1.14096 1.17323 1.19261 1.19715 1.21932 1.23848 1.24280 1.26710 1.30995 1.32370 1.34063 1.41509 1.50171 1.54519 1.72770 22.33734 22.47798 22.51951 22.53185 22.58471 22.63353 22.64798 22.65238 22.67707 22.69166 31.51798 31.52496 41.58044 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 H H H H H H H H H H H H H H H H H H H H -0.282127 -0.081884 -0.394928 0.370326 -0.452187 -0.410784 -0.717712 -0.749428 -0.604896 -0.608056 0.248638 -0.225024 -0.491645 0.204336 0.211103 0.228193 0.247498 0.219105 0.203686 0.228080 0.219279 0.206498 0.214899 0.291559 0.219074 0.190349 0.213228 0.223172 0.212845 0.190460 0.205058 0.220148 0.251140 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.282127 -0.081884 -0.103369 0.370326 -0.036749 0.064907 -0.066841 -0.108752 0.017755 0.018421 0.248638 -0.019967 -0.020358 0.00000 4.59914334e-01 6.91863722e-01 -1.26031364e+00 1.78539981e+02 1.10047448e-01 1.04333750e+02 -8.63794596e+00 -6.47604473e+00 1.08305057e+02 -28.1730 -10.1066 -0.0006 0.0003 0.0005 9.5287 20.2485 37.2807 45.6299 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 -5.2544 36.8844 45.5587 57.3385 103.5450 113.7817 141.3459 163.1160 175.0408 196.9960 219.4263 222.1186 245.7154 251.5759 269.1414 297.7188 322.9315 375.3244 387.3334 418.1169 449.8760 479.5740 495.4047 554.9331 596.4363 634.0991 728.0254 781.1455 811.3247 832.9852 874.0963 895.1040 928.9499 941.3593 978.8644 983.1331 992.0301 1017.2449 1053.6098 1060.9302 1067.2746 1068.3664 1098.6402 1132.5705 1150.5220 1181.0714 1192.6964 1204.8619 1251.5140 1288.4737 1307.1193 1326.4511 1339.3629 1356.6337 1361.7698 1369.9749 1391.7385 1404.5326 1427.0778 1427.4885 1439.8905 1446.9072 1456.4429 1458.6463 1469.3831 1472.7144 1478.6962 1483.8402 1490.7181 1498.7634 1517.4326 1598.8100 1649.2785 2857.3601 2869.7911 2931.6950 2957.6296 2961.9515 2964.5474 2974.1722 2993.5962 2996.0869 3050.1884 3053.7514 3057.6487 3063.6962 3067.7048 3070.6089 3079.4533 3090.0806 3108.2981 3216.8344 3549.5968 3.1580 3.4247 3.5046 4.5455 2.5589 2.6531 2.4907 2.7845 1.3431 1.4612 1.0496 1.6319 1.4056 2.0334 2.4238 2.6087 3.5217 1.9691 2.1815 2.5316 1.7324 2.6169 1.7914 1.2724 3.0875 3.3491 3.5577 3.6695 3.4480 2.4613 2.4602 1.8311 1.5315 1.5714 1.3394 1.7689 1.1163 1.5080 1.7473 3.4129 1.6667 1.6078 1.2496 1.3419 1.8940 1.9313 2.2791 2.3292 2.1792 1.7974 1.4148 2.9128 1.3452 1.4254 1.4102 1.2402 1.2145 1.2062 1.0898 1.1097 1.0954 1.1154 1.0665 1.0603 1.1015 1.0590 1.1871 1.2848 1.1671 1.0865 1.0766 6.8834 4.6695 1.0537 1.0581 1.0591 1.0762 1.0788 1.0366 1.0362 1.0604 1.1015 1.0978 1.0956 1.0955 1.1013 1.0994 1.0994 1.0990 1.0719 1.0810 1.1163 1.0773 0.0001 0.0027 0.0043 0.0088 0.0162 0.0202 0.0293 0.0437 0.0242 0.0334 0.0298 0.0474 0.0500 0.0758 0.1034 0.1362 0.2164 0.1634 0.1928 0.2608 0.2066 0.3546 0.2590 0.2309 0.6471 0.7934 1.1110 1.3192 1.3372 1.0062 1.1075 0.8644 0.7787 0.8204 0.7561 1.0074 0.6473 0.9194 1.1428 2.2633 1.1186 1.0812 0.8887 1.0142 1.4771 1.5873 1.9102 1.9922 2.0111 1.7581 1.4242 3.0196 1.4218 1.5457 1.5408 1.3714 1.3860 1.4020 1.3077 1.3323 1.3380 1.3759 1.3329 1.3291 1.4012 1.3533 1.5294 1.6667 1.5281 1.4379 1.4605 10.3669 7.4836 5.0689 5.1341 5.3631 5.5468 5.5766 5.3674 5.4004 5.5990 5.8257 6.0178 6.0197 6.0345 6.0905 6.0956 6.1074 6.1406 6.0304 6.1535 6.8057 7.9973 1.2600 1.2263 3.8831 8.1174 18.1886 0.2736 0.4404 1.1692 2.1857 3.6322 0.2894 1.2793 1.5373 0.7835 2.1021 0.6764 11.8290 4.2613 0.1331 1.0270 2.2933 6.8293 27.0576 68.5148 13.6260 0.8012 2.1337 26.9459 1.0587 2.2222 37.1505 8.3747 1.9564 1.8628 2.2202 1.0224 83.5933 0.6019 9.5540 4.5686 66.3165 41.2306 11.6589 1.6674 35.5275 3.2855 11.0654 95.0149 11.8562 10.1780 9.1589 56.7111 8.9152 18.7709 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