Gaussian 09 GINC-KIMIK2026 CBGUSER 000168681 EM64L-G09RevD.01 8-Sep-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 222.1326999999999 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,7,8,6,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1,17.1/rA:32OO1O1O1NCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s2s6;s3s7;s4s8;s9;s10;s12;s13;s6;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9326.inp" -scrdir="/scratch/" chk=000168681.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 000168681 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 12 13 14 14 14 15 15 15 16 16 16 17 17 17 11 32 11 12 13 9 10 19 7 8 11 18 9 12 10 13 14 15 16 17 20 21 22 23 24 25 26 27 28 29 30 31 1.3553 0.9809 1.2221 1.2301 1.23 1.3865 1.3875 1.0139 1.5167 1.5183 1.5022 1.0973 1.352 1.471 1.3526 1.4711 1.5045 1.5044 1.505 1.505 1.0954 1.0936 1.0952 1.0937 1.0954 1.0952 1.0937 1.093 1.0931 1.0937 1.0931 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 10 7 7 7 8 8 11 6 6 9 6 6 10 5 5 7 5 5 8 1 1 2 3 3 7 4 4 8 9 9 9 20 20 21 10 10 10 23 23 24 12 12 12 26 26 27 13 13 13 29 29 30 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 32 10 19 19 8 11 18 11 18 18 9 12 12 10 13 13 7 14 14 8 15 15 2 6 6 7 16 16 8 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.9197 124.8036 117.5828 117.5329 114.1746 106.8872 109.0562 106.8508 109.0335 110.8117 120.9019 116.5437 122.5192 120.8585 116.5544 122.5306 119.4661 114.8947 125.6391 119.4337 114.9256 125.6393 124.2668 110.6834 125.0497 120.3821 121.7621 117.8546 120.3787 121.767 117.8531 110.1965 112.8911 110.1919 107.4216 108.3907 107.5953 112.8826 110.2069 110.1799 107.4285 107.6006 108.3891 111.0372 109.2323 109.1874 108.6076 108.5314 110.2373 111.043 109.1976 109.221 108.5907 108.5451 110.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 10 10 19 19 9 9 19 19 8 8 11 11 18 18 7 7 11 11 18 18 7 7 8 8 18 18 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 5 5 5 7 7 7 5 5 5 8 8 8 3 3 3 7 7 7 4 4 4 8 8 8 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 2 6 7 14 7 14 8 15 8 15 9 12 9 12 9 12 10 13 10 13 10 13 1 2 1 2 1 2 5 14 5 14 3 16 3 16 5 15 5 15 4 17 4 17 20 21 22 20 21 22 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 0.0514 179.9175 3.2451 -176.668 179.8872 -0.0259 -3.7897 176.6133 179.5666 -0.0304 -6.0431 171.8534 111.8834 -70.2201 -128.2686 49.6279 5.5056 -171.828 -112.4417 70.2247 127.7435 -49.5901 118.856 -61.2792 -118.5199 61.3449 0.1435 -179.9917 2.0309 -178.0661 -175.7373 4.1658 92.539 -87.8584 -89.6016 90.001 -0.9812 178.5691 176.1897 -4.26 -92.3198 87.282 90.3951 -90.003 -58.6412 -178.7477 60.9273 121.4518 1.3454 -118.9796 178.4145 58.2976 -61.2679 -1.1536 -121.2705 119.164 -179.4612 60.7861 -59.8316 0.942 -118.8107 120.5716 -179.1413 61.1457 -59.4696 1.2627 -118.4503 120.9343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8155 LenP2D= 27121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.14D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00109 0.00121 0.00220 0.00297 0.00656 0.01200 0.01355 0.01498 0.01572 0.01613 0.01713 0.01851 0.02125 0.02280 0.02332 0.03708 0.03814 0.04065 0.05546 0.06364 0.06791 0.06982 0.07102 0.07153 0.07208 0.07251 0.07341 0.07430 0.07477 0.15150 0.15493 0.15542 0.15727 0.15778 0.15970 0.16011 0.16027 0.16077 0.16083 0.16187 0.16231 0.16402 0.16610 0.16695 0.17286 0.21423 0.22999 0.24086 0.24436 0.24976 0.25139 0.25362 0.26060 0.26586 0.27622 0.29364 0.30039 0.30675 0.31874 0.32069 0.32182 0.32404 0.33406 0.33986 0.34148 0.34183 0.34220 0.34243 0.34307 0.34351 0.34366 0.34459 0.34504 0.34586 0.34704 0.35152 0.39030 0.43585 0.44708 0.45067 0.45627 0.47390 0.50580 0.51247 0.64628 0.75740 0.90179 0.90963 0.95798 RFO step: Lambda=-6.38823898D-08. 1 2 3 0.00251596 0.00000472 0.00000000 0.00000343 0.00000021 0.00000021 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 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 2.65937 1.88304 2.35758 2.41457 2.41323 2.64253 2.64451 1.93084 2.91364 2.89031 2.91968 2.07764 2.62975 2.79921 2.62473 2.79340 2.85373 2.85186 2.88800 2.89372 2.08180 2.08537 2.09091 2.08523 2.08189 2.09091 2.09287 2.07985 2.08792 2.09251 2.09016 2.07961 1.90885 2.17324 2.04840 2.04714 1.95986 1.88294 1.90526 1.91890 1.93157 1.86210 2.05225 2.11083 2.11932 2.05937 2.09797 2.12140 2.07020 2.00525 2.20655 2.06975 2.00554 2.20735 2.12754 1.93851 2.21683 2.13055 2.08105 2.07146 2.14085 2.07864 2.06369 1.93666 1.93525 1.93603 1.83300 1.91391 1.90615 1.93617 1.93379 1.93659 1.83585 1.90582 1.91289 1.94169 1.88994 1.94327 1.89896 1.87722 1.91232 1.93978 1.95768 1.89131 1.87266 1.89753 1.90390 0.03941 -3.07750 0.23884 -2.85377 -3.08973 0.10085 -0.24206 2.86643 3.08638 -0.08832 -0.57409 2.60946 1.54318 -1.55645 -2.72291 0.46064 0.57327 -2.66800 -1.52326 1.51865 2.70723 -0.53404 1.59138 -1.52398 -2.54925 0.61858 -0.45388 2.71395 0.19734 -2.99949 -2.98643 0.09993 2.98280 -0.17539 -0.11521 3.00979 -0.19495 2.98398 3.04773 -0.05653 -3.06997 0.07383 -0.03167 3.11213 -2.21218 2.04098 -0.08018 0.98286 -1.04716 3.11487 -1.98529 2.26556 0.13646 1.12016 -0.91218 -3.04128 2.09580 0.00979 -2.09364 -1.02968 -3.11569 1.06406 -2.02268 2.16409 0.06129 1.11678 -0.97963 -3.08243 0.00001 0.00000 0.00001 -0.00010 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00016 -0.00003 0.00004 -0.00017 -0.00015 0.00000 0.00004 0.00001 0.00000 -0.00012 -0.00012 0.00000 -0.00003 0.00004 -0.00002 0.00016 0.00010 -0.00004 0.00003 0.00004 0.00004 -0.00010 -0.00001 0.00001 -0.00003 0.00000 -0.00010 0.00002 0.00004 0.00004 -0.00010 0.00003 0.00007 -0.00004 0.00002 0.00004 -0.00003 -0.00016 -0.00009 0.00027 0.00003 -0.00001 -0.00010 0.00008 0.00002 -0.00007 0.00000 0.00008 -0.00004 0.00001 0.00003 -0.00003 -0.00014 0.00017 -0.00001 -0.00011 0.00011 0.00003 0.00005 -0.00007 0.00009 -0.00007 -0.00002 -0.00011 0.00004 -0.00007 0.00020 -0.00018 0.00014 -0.00004 0.00001 -0.00009 0.00019 -0.00004 -0.00002 0.00058 -0.00008 -0.00058 0.00018 0.00002 -0.00011 -0.00046 0.00041 0.00007 0.00016 -0.00030 0.00011 0.00007 0.00036 0.00019 0.00026 0.00034 0.00041 -0.00038 -0.00033 -0.00053 -0.00048 -0.00053 -0.00054 -0.00033 -0.00033 -0.00048 -0.00049 0.00036 0.00046 0.00040 0.00050 0.00023 0.00034 -0.00473 -0.00442 -0.00471 -0.00440 -0.00453 -0.00423 0.00026 0.00018 0.00027 0.00018 -0.00231 -0.00181 -0.00231 -0.00182 0.00008 0.00003 -0.00003 -0.00007 -0.00169 -0.00122 -0.00159 -0.00112 0.00222 0.00202 0.00186 0.00230 0.00210 0.00195 0.00109 0.00087 0.00095 0.00114 0.00092 0.00099 0.00459 0.00407 0.00461 0.00411 0.00359 0.00413 0.00359 0.00342 0.00299 0.00313 0.00297 0.00254 0.00009 0.00001 -0.00001 0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00006 0.00000 -0.00004 0.00000 -0.00010 -0.00003 0.00007 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00003 -0.00010 0.00003 -0.00001 0.00004 0.00001 0.00009 -0.00006 -0.00004 0.00007 -0.00004 -0.00003 -0.00001 0.00007 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0.00000 -0.00002 0.00006 0.00007 0.00002 0.00002 0.00003 0.00005 -0.00007 -0.00001 0.00002 -0.00004 0.00001 -0.00009 0.00000 0.00007 0.00006 -0.00009 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00026 -0.00007 0.00026 0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00005 -0.00005 0.00008 -0.00003 -0.00002 -0.00009 0.00011 0.00001 -0.00008 0.00006 0.00000 0.00015 -0.00014 0.00008 0.00003 -0.00011 -0.00005 0.00003 0.00000 0.00006 -0.00011 0.00008 -0.00004 0.00005 -0.00008 0.00019 -0.00011 0.00000 0.00062 -0.00003 -0.00066 0.00027 -0.00003 -0.00016 -0.00049 0.00045 0.00006 0.00012 -0.00029 0.00015 0.00014 0.00036 0.00000 0.00011 0.00029 0.00040 -0.00011 -0.00022 -0.00041 -0.00052 -0.00020 -0.00014 -0.00006 0.00001 -0.00023 -0.00017 0.00010 0.00030 0.00026 0.00045 0.00006 0.00025 -0.00409 -0.00386 -0.00411 -0.00387 -0.00388 -0.00365 0.00014 0.00002 0.00008 -0.00004 -0.00278 -0.00243 -0.00271 -0.00236 0.00004 0.00018 -0.00015 -0.00002 -0.00241 -0.00193 -0.00221 -0.00173 0.00320 0.00314 0.00302 0.00332 0.00326 0.00314 0.00232 0.00209 0.00211 0.00220 0.00196 0.00198 0.00553 0.00485 0.00547 0.00519 0.00451 0.00513 0.00420 0.00409 0.00358 0.00374 0.00363 0.00312 2.65929 1.88302 2.35762 2.41443 2.41312 2.64256 2.64455 1.93085 2.91362 2.89016 2.91960 2.07770 2.62972 2.79920 2.62471 2.79346 2.85380 2.85188 2.88802 2.89375 2.08185 2.08530 2.09089 2.08525 2.08184 2.09092 2.09278 2.07986 2.08799 2.09257 2.09006 2.07963 1.90887 2.17323 2.04844 2.04715 1.95986 1.88267 1.90520 1.91916 1.93163 1.86210 2.05224 2.11086 2.11931 2.05937 2.09793 2.12145 2.07015 2.00533 2.20651 2.06973 2.00545 2.20746 2.12755 1.93843 2.21689 2.13055 2.08120 2.07132 2.14093 2.07867 2.06359 1.93661 1.93528 1.93603 1.83306 1.91380 1.90623 1.93613 1.93383 1.93651 1.83603 1.90572 1.91289 1.94231 1.88991 1.94262 1.89923 1.87719 1.91216 1.93929 1.95813 1.89136 1.87277 1.89725 1.90405 0.03956 -3.07714 0.23883 -2.85366 -3.08943 0.10126 -0.24217 2.86620 3.08597 -0.08884 -0.57430 2.60932 1.54312 -1.55645 -2.72314 0.46048 0.57337 -2.66770 -1.52301 1.51911 2.70728 -0.53379 1.58729 -1.52783 -2.55335 0.61471 -0.45776 2.71030 0.19748 -2.99947 -2.98635 0.09988 2.98002 -0.17781 -0.11792 3.00743 -0.19491 2.98416 3.04758 -0.05655 -3.07238 0.07190 -0.03387 3.11041 -2.20899 2.04412 -0.07716 0.98618 -1.04390 3.11801 -1.98297 2.26765 0.13857 1.12235 -0.91021 -3.03930 2.10133 0.01464 -2.08818 -1.02449 -3.11118 1.06919 -2.01849 2.16818 0.06487 1.12052 -0.97600 -3.07931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000014 0.009129 0.002516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.289825e-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 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 12 13 14 14 14 15 15 15 16 16 16 17 17 17 11 32 11 12 13 9 10 19 7 8 11 18 9 12 10 13 14 15 16 17 20 21 22 23 24 25 26 27 28 29 30 31 1.4073 0.9965 1.2476 1.2777 1.277 1.3984 1.3994 1.0218 1.5418 1.5295 1.545 1.0994 1.3916 1.4813 1.3889 1.4782 1.5101 1.5091 1.5283 1.5313 1.1016 1.1035 1.1065 1.1035 1.1017 1.1065 1.1075 1.1006 1.1049 1.1073 1.1061 1.1005 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 9 9 10 7 7 7 8 8 11 6 6 9 6 6 10 5 5 7 5 5 8 1 1 2 3 3 7 4 4 8 9 9 9 20 20 21 10 10 10 23 23 24 12 12 12 26 26 27 13 13 13 29 29 30 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 32 10 19 19 8 11 18 11 18 18 9 12 12 10 13 13 7 14 14 8 15 15 2 6 6 7 16 16 8 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 109.3692 124.5175 117.3647 117.2925 112.2917 107.8844 109.1635 109.945 110.6708 106.6906 117.585 120.9418 121.4282 117.9932 120.2046 121.5472 118.6137 114.8923 126.4259 118.5878 114.909 126.4721 121.8992 111.0684 127.0151 122.0717 119.2355 118.6861 122.6617 119.0972 118.241 110.9627 110.8819 110.9265 105.0232 109.659 109.2142 110.9345 110.7979 110.9585 105.1863 109.1956 109.6003 111.2507 108.2857 111.3412 108.8025 107.5569 109.5678 111.1413 112.167 108.3638 107.2954 108.7207 109.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 10 10 19 19 9 9 19 19 8 8 11 11 18 18 7 7 11 11 18 18 7 7 8 8 18 18 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 5 5 5 7 7 7 5 5 5 8 8 8 3 3 3 7 7 7 4 4 4 8 8 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 11 11 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 2 6 7 14 7 14 8 15 8 15 9 12 9 12 9 12 10 13 10 13 10 13 1 2 1 2 1 2 5 14 5 14 3 16 3 16 5 15 5 15 4 17 4 17 20 21 22 20 21 22 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 2.2583 -176.3279 13.6843 -163.5088 -177.0284 5.7785 -13.8692 164.2342 176.8365 -5.0601 -32.8932 149.5108 88.4177 -89.1783 -156.011 26.393 32.8457 -152.8651 -87.2766 87.0125 155.1126 -30.5982 91.1793 -87.3174 -146.0611 35.4421 -26.0052 155.498 11.3065 -171.8583 -171.1099 5.7253 170.9016 -10.0489 -6.6013 172.4483 -11.1699 170.9694 174.6218 -3.2389 -175.8966 4.2299 -1.8145 178.312 -126.7488 116.9394 -4.594 56.3138 -59.998 178.4687 -113.7488 129.8071 7.8188 64.1802 -52.2639 -174.2523 120.0806 0.5611 -119.9569 -58.9964 -178.5159 60.9661 -115.8913 123.9935 3.5115 63.9868 -56.1284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,7,8,6,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1,17.1/rA:32OO1O1O1NCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s2s6;s3s7;s4s8;s9;s10;s12;s13;s6;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279384 0.000000 3.666541 3.557256 0.000000 3.657416 3.556851 6.342404 0.000000 5.000275 3.827832 4.483728 4.486514 0.000000 2.351964 2.420435 3.282209 3.281876 2.814945 0.000000 3.369575 2.950534 2.346774 4.654141 2.365307 1.516737 0.000000 3.367504 2.951188 4.655464 2.346779 2.366331 1.518290 2.547904 0.000000 4.558189 3.598024 3.218884 5.095571 1.386520 2.496954 1.352024 2.844929 0.000000 4.560025 3.606140 5.097001 3.224715 1.387536 2.498324 2.844555 1.352644 2.458418 0.000000 1.355346 1.222069 3.246100 3.244427 3.763050 1.502180 2.425024 2.425703 3.415269 3.420414 0.000000 3.571857 3.642922 1.230058 5.800148 3.736607 2.541381 1.471046 3.882818 2.475950 4.311269 3.054884 0.000000 3.567580 3.644100 5.802116 1.230006 3.738167 2.542938 3.882653 1.471144 4.311987 2.476708 3.055805 5.067506 0.000000 5.810059 4.740604 3.529070 6.572599 2.437676 3.926241 2.542055 4.336675 1.504518 3.764473 4.709153 3.020860 5.803465 0.000000 5.812951 4.753247 6.574671 3.539923 2.438824 3.927787 4.336070 2.542485 3.764424 1.504388 4.716690 5.802267 3.021768 4.843640 0.000000 4.440458 5.002158 2.393160 6.623416 4.585085 3.407488 2.549120 4.672062 3.389192 5.123157 4.205196 1.505044 5.722912 3.732953 6.558210 0.000000 4.426945 4.998886 6.618912 2.393093 4.589347 3.403428 4.667921 2.549108 5.126071 3.389810 4.199561 5.716781 1.504956 6.563834 3.734572 6.009204 0.000000 2.383120 3.291449 3.598851 3.597407 3.631853 1.097334 2.142767 2.143835 3.242492 3.240935 2.152214 2.729898 2.730976 4.582095 4.579505 3.133905 3.126684 0.000000 5.988592 4.650775 5.227098 5.230402 1.013942 3.828807 3.265719 3.266453 2.062139 2.062526 4.721281 4.533488 4.534904 2.532583 2.533319 5.323705 5.329613 4.627509 0.000000 6.275951 4.840039 4.052636 6.862807 2.715840 4.523227 3.251834 4.784134 2.145070 4.061670 5.076738 3.800908 6.240290 1.095370 4.963866 4.707541 7.159030 5.332313 2.553566 0.000000 5.833946 4.981072 2.937922 7.171898 3.383582 4.228851 2.719363 4.958480 2.177082 4.617857 4.888897 2.617740 6.406749 1.093641 5.819951 3.220634 7.137228 4.761523 3.607626 1.764430 0.000000 6.599276 5.664559 4.414668 7.065866 2.732044 4.532020 3.238657 4.765295 2.144863 4.045591 5.528099 3.733194 6.183968 1.095171 4.937596 4.091168 6.753174 5.057037 2.581636 1.776566 1.766232 0.000000 5.836490 4.994546 7.174823 2.951270 3.384624 4.230654 4.957879 2.719448 4.617745 2.176893 4.897074 6.405732 2.618314 5.819967 1.093679 7.133485 3.221350 4.758970 3.608262 5.979056 6.746134 5.951188 0.000000 6.282245 4.856074 6.868255 4.062309 2.714611 4.526359 4.785628 3.251457 4.060069 2.145084 5.086980 6.242089 3.800543 4.960741 1.095366 7.155301 4.708211 5.331724 2.549904 4.836166 5.977324 5.125651 1.764535 0.000000 6.599686 5.675095 7.064053 4.426428 2.735383 4.531611 4.762444 3.239958 4.047094 2.144615 5.533279 6.179267 3.735469 4.940636 1.095195 6.741930 4.094860 5.051830 2.586814 5.134131 5.952748 4.788849 1.766341 1.776562 0.000000 4.700674 5.285811 3.278563 6.322211 4.259304 3.281766 2.600150 4.301870 3.277578 4.693281 4.399561 2.154827 5.291468 3.766308 6.034108 1.093745 5.372188 2.873145 4.974741 4.824773 3.512933 3.892005 6.582123 6.742951 6.090108 0.000000 5.421274 5.774102 2.723653 7.608032 5.070191 4.352652 3.250387 5.553672 3.791512 5.822845 5.113168 2.131562 6.698640 3.693155 7.218865 1.093006 6.999023 4.189103 5.663582 4.645589 2.955569 3.947043 7.895602 7.745692 7.320497 1.775909 0.000000 4.249756 5.265381 2.717276 6.824740 5.450734 3.766445 3.260999 5.137188 4.309101 5.808568 4.356354 2.131082 5.989555 4.775451 7.258724 1.093129 6.187533 3.266687 6.263675 5.709183 4.232006 5.179840 7.716967 7.902540 7.505653 1.775161 1.793370 0.000000 4.710006 5.291916 6.333004 3.278481 4.255682 3.290246 4.306856 2.600237 4.698853 3.264534 4.408422 5.300144 2.154793 6.042507 3.741736 5.388333 1.093709 2.886308 4.968490 6.747666 6.593118 6.101239 3.484849 4.801286 3.864780 4.618152 6.320233 5.638727 0.000000 4.214246 5.246685 6.791327 2.725278 5.438659 3.738678 5.106970 3.247771 5.788548 4.299750 4.330903 5.953165 2.131090 7.240086 4.777115 6.156363 1.093069 3.230586 6.255375 7.884011 7.693486 7.493516 4.240928 5.711657 5.181472 5.587669 7.201264 6.140303 1.775742 0.000000 5.402622 5.774921 7.613971 2.715550 5.099453 4.358221 5.565208 3.263544 5.847567 3.814623 5.110150 6.705356 2.131377 7.248989 3.720425 7.011168 1.093054 4.188163 5.697633 7.774363 7.921627 7.359336 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4.736893 4.742367 2.532522 2.554290 0.000000 5.650783 4.142697 4.885887 4.892863 1.021759 3.804483 3.309599 3.307144 2.076756 2.076930 4.355338 4.575843 4.574114 2.548480 2.547488 5.880868 5.883263 4.809690 0.000000 5.286206 4.810211 2.527656 7.281808 3.231564 4.306327 2.913804 4.982990 2.164360 4.534551 4.626433 3.062891 6.453824 1.101641 5.669158 4.555478 7.225375 5.054859 3.357980 0.000000 5.975934 5.644081 2.507111 6.942968 3.172928 4.395181 2.934962 4.829429 2.164780 4.355211 5.242606 3.035693 6.205787 1.103530 5.393755 4.485975 7.029102 4.989575 3.313734 1.749752 0.000000 6.211890 5.204247 3.862188 6.741541 2.506644 4.662783 3.478112 4.772704 2.167565 3.883817 5.211290 4.143274 6.192951 1.106461 4.633466 5.658082 7.275309 5.544578 2.144191 1.804997 1.801584 0.000000 6.577751 5.241839 6.933106 2.567985 3.152910 4.402563 4.829846 2.958816 4.339504 2.164512 5.285743 6.183524 3.102647 5.361517 1.103457 6.963478 4.593940 5.020833 3.277880 6.303059 5.740427 5.200732 0.000000 5.985801 4.253166 7.277658 2.488498 3.247170 4.276594 4.978800 2.886340 4.542605 2.161457 4.645621 6.445391 2.992857 5.687071 1.101687 7.201511 4.454881 5.035322 3.386372 6.429600 6.341046 5.516819 1.751639 0.000000 6.597153 4.831881 6.752235 3.871890 2.510313 4.650383 4.780480 3.473834 3.892386 2.167097 5.200675 6.197420 4.138840 4.647346 1.106464 7.257966 5.656723 5.549995 2.147322 5.494282 5.268045 4.208913 1.801320 1.804386 0.000000 3.765459 5.203287 3.159709 5.922562 5.094190 3.022515 2.888870 4.147295 4.172447 5.097223 3.993745 2.188395 4.741988 5.033464 6.487611 1.107500 4.370456 2.276562 6.038829 5.218565 4.840440 6.049493 6.605281 7.008379 7.168543 0.000000 4.180625 5.800897 2.498633 7.501021 5.858281 4.101075 3.489413 5.456813 4.645213 6.216528 4.678363 2.145325 6.286420 5.082095 7.688854 1.100610 5.975818 3.623467 6.704178 4.919168 4.828158 6.184675 7.950745 8.255154 8.209087 1.795449 0.000000 2.440843 4.318516 3.158027 6.376762 5.226802 2.911541 2.902848 4.384322 4.248967 5.340705 3.143571 2.187542 5.105709 5.111947 6.820729 1.104878 4.674805 2.376212 6.170525 4.979188 5.216071 6.146358 7.199687 7.185816 7.449839 1.784810 1.801847 0.000000 4.139767 4.793493 6.048027 3.135168 5.178998 3.006323 4.225193 2.915526 5.198432 4.233476 3.887196 4.810945 2.189541 6.610504 5.098749 4.331756 1.107310 2.273586 6.130425 7.125119 6.760276 7.276514 4.994650 5.172838 6.136225 3.583727 5.289161 4.204152 0.000000 3.172178 3.655899 6.391870 3.189894 5.161452 2.850565 4.362326 2.875845 5.296527 4.195152 2.971517 5.122151 2.201435 6.781591 5.058782 4.742708 1.106064 2.429249 6.095108 7.135707 7.192281 7.396077 5.276842 4.842984 6.067344 4.360174 5.765247 4.238837 1.782624 0.000000 4.940538 5.101015 7.572777 2.500902 5.867288 4.058012 5.482249 3.485033 6.244759 4.646802 4.549878 6.323324 2.148890 7.732698 5.088158 5.972964 1.100484 3.643850 6.711918 8.282561 8.040274 8.234674 4.964277 4.801679 6.188557 5.329189 6.972773 5.685044 1.794274 1.797344 0.000000 0.996464 2.400290 5.233708 6.122633 5.334294 3.305463 4.010980 4.427589 4.913939 5.251008 1.975734 4.316792 5.011168 5.977143 6.503176 4.163223 4.718380 3.417936 6.154992 5.716573 6.625995 6.703113 7.222793 6.431910 7.085896 4.700095 4.912186 3.218587 4.987204 3.786932 5.575413 0.000000 0.6103523 0.3965146 0.3121838 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8153 LenP2D= 27061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.93D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.412611184923 -820.549465000542 -0.136853815618 -820.658494948281 -0.109029947739 -819.988922652649 0.669572295632 -820.801516010961 -0.812593358312 -820.848155818051 -0.046639807089 -820.851714760804 -0.003558942753 -820.851955598637 -0.000240837832 -820.851958838404 -0.000003239767 -820.852016580964 -0.000057742560 -820.852017099052 -0.000000518088 -820.852017043445 0.000000055607 -820.852017398818 -0.000000355373 -820.852017419674 -0.000000020856 -820.852017420615 -0.000000000941 -820.852017420904 -0.000000000289 -820.852017420890 0.000000000014 -820.852017420905 -0.000000000015 -820.852017421 18 8.182205111681e+02 -4.461498942571e+03 1.551319647128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22246211e-03 -1.86773420e+00 1.81360800e+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 8 8 8 8 7 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 0.000052673 0.026329817 0.019888289 -0.000155981 -0.005685807 -0.037902648 -0.029944412 0.024574697 -0.031916702 0.030023907 0.024255720 -0.032068348 0.000705694 -0.022180555 -0.006915027 0.000512402 -0.007894266 0.007783642 0.015197168 -0.012083215 0.007266093 -0.015495808 -0.012941626 0.007660823 -0.007123311 0.001089580 -0.003653956 0.006367801 0.001806932 -0.004291777 0.000179512 -0.001687350 0.011791483 0.010282402 -0.013232512 0.016554630 -0.011029274 -0.012196275 0.016931717 0.000505619 0.001681094 0.002601810 -0.000553344 0.001648798 0.002590244 0.007196215 -0.000608475 0.008262446 -0.006396542 -0.001879371 0.008096146 0.000054764 0.011184349 0.004547696 -0.000040101 -0.004788334 -0.002038860 -0.000697694 -0.003093700 -0.006488366 -0.002643973 0.003904932 -0.000078325 -0.000587550 -0.007584536 0.003916354 0.002659579 0.003872826 -0.000059964 0.000731827 -0.003150492 -0.006478493 0.000560953 -0.007538806 0.003950205 0.002684792 -0.002835664 0.004584924 -0.008180726 0.000098802 0.001507102 -0.005734256 0.006403717 0.003664184 -0.002742384 -0.002730974 0.004596324 0.005352541 0.006624712 0.003715655 0.008237707 0.000586784 0.001571507 0.000019800 0.008049198 -0.009588807 0.037902648 0.011085119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.907118484196 -820.907209999394 -0.000091515198 -820.907210257013 -0.000000257619 -820.907210280007 -0.000000022994 -820.907210677932 -0.000000397926 -820.907210697611 -0.000000019679 -820.907210698553 -0.000000000942 -820.907210698734 -0.000000000181 -820.907210698780 -0.000000000045 -820.907210698731 0.000000000049 -820.907210699 10 8.170542186626e+02 -4.431454152356e+03 1.536803393662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13238 0.85936 0.95350 0.89306 1.23505 1.02839 1.17831 0.48579 0.25782 0.40390 1.13254 0.85913 0.97931 0.84472 1.04161 1.26498 1.06757 0.35668 0.44075 0.21997 1.13253 0.85917 0.97223 0.87631 1.09225 1.13715 1.13809 0.26778 0.37306 0.40306 1.13253 0.85917 0.97238 0.87723 1.09903 1.17334 1.09474 0.27621 0.36804 0.39724 1.15914 0.83108 0.82798 0.74643 0.98093 1.05992 1.08048 0.11161 0.31162 0.33094 1.17422 0.81390 0.71001 0.77687 0.87987 0.88034 0.90259 0.02373 0.06304 0.18537 1.17429 0.81394 0.73630 0.45753 0.86791 0.87303 0.87110 -0.13840 0.00713 0.14232 1.17427 0.81399 0.73556 0.45613 0.86979 0.87775 0.87304 -0.13777 -0.00896 0.13264 1.17447 0.81390 0.76843 0.33932 0.83798 0.88943 0.80086 -0.01436 0.03402 0.11833 1.17447 0.81389 0.76968 0.34193 0.83466 0.89325 0.79905 -0.01674 0.02180 0.11783 1.17474 0.81373 0.80885 0.27199 0.71668 0.80248 0.88340 0.16596 0.08839 0.10203 1.17464 0.81380 0.78668 0.37444 0.85843 0.81047 0.78780 0.06517 0.12473 0.14682 1.17463 0.81379 0.78655 0.36852 0.85728 0.83878 0.76358 0.07636 0.09524 0.16815 1.17418 0.81428 0.72690 0.70961 0.90622 0.90134 0.93229 0.15634 0.19796 0.22722 1.17417 0.81428 0.72671 0.71089 0.90929 0.90081 0.93102 0.16222 0.20144 0.21954 1.17419 0.81422 0.72493 0.72799 0.94419 0.89976 0.89510 0.26667 0.18722 0.18764 1.17421 0.81422 0.72599 0.72531 0.94528 0.88570 0.90281 0.26931 0.17222 0.19406 0.51525 0.20580 0.49562 0.20913 0.50157 0.22367 0.49998 0.22568 0.51260 0.30126 0.50066 0.22767 0.50091 0.21998 0.51259 0.30131 0.50598 0.26296 0.50646 0.23714 0.50270 0.21953 0.50562 0.25842 0.50714 0.24743 0.50599 0.23333 0.47149 0.15006 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 O O O O N 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 -0.427549 -0.207264 -0.251627 -0.249905 -0.440129 -0.409934 0.194843 0.213561 0.237615 0.250190 0.171742 0.057001 0.057118 -0.746350 -0.750388 -0.821899 -0.809105 0.278952 0.295251 0.274760 0.274334 0.186142 0.271666 0.279109 0.186104 0.231066 0.256397 0.277776 0.235965 0.245428 0.260680 0.378447 0.00000 -2.04125549e-01 -2.41653762e-01 -3.67399958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5188 -0.6142 -0.9338 1.2323 -127.5809 -80.5855 -98.8302 -0.0567 1.9995 8.3978 -25.2487 21.7467 3.5020 -0.0567 1.9995 8.3978 0.0543 78.0209 -51.1171 -5.6488 53.2429 -54.9341 -8.4644 27.0112 -57.4449 7.4687 -3241.7771 -1354.0086 -863.5649 49.3024 -16.8820 10.4349 -169.0215 3.2307 -130.8634 -670.3582 -587.5423 -368.9621 6.8309 10.5121 4.3563 0 -820.9072107 7.47E-9 2.284E-5 -18.7718064,16.168157,2.6036493,-0.0421614,1.4865611,6.2435797 C01 [X(C12H15N1O4)] -0.2041255 -0.2416538 -0.3674 @ -0.000003210 0.000007094 -0.000012874 -0.000001896 -0.000003805 -0.000014517 0.000095031 0.000037453 -0.000017710 -0.000055353 0.000019561 0.000032194 0.000014810 -0.000014474 0.000037948 0.000023651 -0.000003055 -0.000006835 0.000019044 0.000017589 0.000006489 -0.000015085 0.000027310 0.000005564 -0.000013411 0.000007193 -0.000011991 0.000000249 0.000007596 -0.000025049 -0.000006818 -0.000021111 0.000034140 -0.000118054 -0.000041189 -0.000015480 0.000061578 -0.000024336 -0.000013972 -0.000012403 0.000001220 0.000014146 0.000019038 -0.000016900 0.000005231 0.000021530 -0.000023974 0.000027666 -0.000003122 0.000022975 -0.000037950 -0.000004720 -0.000005961 0.000011238 0.000003439 0.000008448 -0.000014464 0.000001684 -0.000006019 0.000001022 -0.000000764 -0.000002762 -0.000006628 0.000001866 -0.000001648 0.000011180 -0.000008891 -0.000000335 -0.000001444 -0.000009743 0.000000156 -0.000003078 -0.000004106 0.000000078 0.000005848 0.000003786 0.000019765 -0.000015662 0.000001809 -0.000002751 -0.000000548 -0.000005670 0.000002689 -0.000012693 0.000007472 -0.000007864 0.000003843 -0.000006049 -0.000007194 0.000009684 -0.000003706 0.000005532 0.000005652 -0.000001987 -0.000001280 -0.000000949 222.1326999999999 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,7,8,6,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1,17.1/rA:32OO1O1O1NCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s2s6;s3s7;s4s8;s9;s10;s12;s13;s6;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000168681 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,7,8,6,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1,17.1/rA:32OO1O1O1NCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s2s6;s3s7;s4s8;s9;s10;s12;s13;s6;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10825.inp" -scrdir="/scratch/" chk=000168681-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 000168681 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000153 0.000051 0.052955 0.017517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.440390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.6893081763 200 468 200 63 63 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 32 32 32 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 0 222.1326999999999 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,7,8,6,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1,17.1/rA:32OO1O1O1NCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s2s6;s3s7;s4s8;s9;s10;s12;s13;s6;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322150 0.000000 4.574322 5.215285 0.000000 5.488011 4.646847 7.263995 0.000000 4.748333 3.457149 4.281293 4.287976 0.000000 2.435318 2.502884 3.803400 3.789868 2.790420 0.000000 3.213957 3.267908 2.415931 4.937135 2.399135 1.541830 0.000000 3.680076 2.943805 4.936577 2.419380 2.397434 1.529485 2.550610 0.000000 4.266523 3.584820 2.890201 5.135752 1.398367 2.510164 1.391605 2.871529 0.000000 4.618314 3.304054 5.132280 2.896342 1.399416 2.502543 2.872575 1.388947 2.476203 0.000000 1.407275 1.247578 4.436398 4.479239 3.470430 1.545030 2.495491 2.517665 3.265349 3.283283 0.000000 3.530482 4.321632 1.277733 6.177705 3.768313 2.630590 1.481275 3.876956 2.506081 4.328451 3.382218 0.000000 4.299851 3.782306 6.194811 1.277029 3.768194 2.607541 3.883201 1.478204 4.334419 2.502533 3.374770 5.044569 0.000000 5.422818 4.785760 2.767790 6.538524 2.452269 3.955378 2.590893 4.359822 1.510129 3.771859 4.570245 3.063567 5.810864 0.000000 5.951512 4.363195 6.537172 2.777802 2.452518 3.944302 4.361350 2.588176 3.772379 1.509137 4.588000 5.802765 3.060568 4.825925 0.000000 3.323881 4.838905 2.423964 6.430777 4.973108 3.016702 2.589023 4.380556 3.874312 5.207314 3.679140 1.528263 5.205895 4.586934 6.682209 0.000000 3.995590 4.240443 6.489188 2.424364 4.977157 2.974006 4.401159 2.583036 5.228443 3.872332 3.561539 5.236893 1.531289 6.715152 4.587926 4.945260 0.000000 2.439031 3.291271 3.998171 4.005450 3.787932 1.099441 2.167701 2.176071 3.380578 3.384315 2.138134 2.725377 2.740469 4.736892 4.742367 2.532522 2.554290 0.000000 5.650783 4.142697 4.885887 4.892863 1.021759 3.804483 3.309600 3.307144 2.076756 2.076930 4.355339 4.575843 4.574114 2.548481 2.547488 5.880868 5.883263 4.809690 0.000000 5.286205 4.810211 2.527655 7.281809 3.231564 4.306327 2.913804 4.982990 2.164360 4.534551 4.626433 3.062891 6.453824 1.101641 5.669158 4.555478 7.225375 5.054859 3.357981 0.000000 5.975933 5.644082 2.507111 6.942969 3.172928 4.395181 2.934962 4.829429 2.164780 4.355211 5.242607 3.035694 6.205787 1.103529 5.393756 4.485975 7.029103 4.989575 3.313735 1.749752 0.000000 6.211890 5.204248 3.862187 6.741541 2.506644 4.662783 3.478112 4.772704 2.167565 3.883817 5.211291 4.143274 6.192952 1.106461 4.633466 5.658081 7.275309 5.544577 2.144192 1.804997 1.801584 0.000000 6.577752 5.241839 6.933106 2.567985 3.152910 4.402563 4.829846 2.958816 4.339505 2.164513 5.285743 6.183524 3.102647 5.361518 1.103458 6.963479 4.593941 5.020833 3.277880 6.303059 5.740428 5.200732 0.000000 5.985801 4.253165 7.277658 2.488498 3.247169 4.276594 4.978800 2.886340 4.542605 2.161457 4.645621 6.445391 2.992857 5.687071 1.101687 7.201511 4.454881 5.035322 3.386372 6.429600 6.341046 5.516819 1.751639 0.000000 6.597153 4.831881 6.752235 3.871889 2.510313 4.650383 4.780480 3.473834 3.892387 2.167097 5.200676 6.197420 4.138840 4.647347 1.106464 7.257966 5.656722 5.549995 2.147322 5.494282 5.268046 4.208914 1.801320 1.804385 0.000000 3.765458 5.203287 3.159709 5.922562 5.094190 3.022515 2.888870 4.147295 4.172448 5.097223 3.993745 2.188395 4.741988 5.033464 6.487610 1.107501 4.370456 2.276561 6.038829 5.218565 4.840441 6.049492 6.605281 7.008378 7.168543 0.000000 4.180624 5.800897 2.498633 7.501022 5.858281 4.101075 3.489413 5.456812 4.645213 6.216527 4.678363 2.145325 6.286420 5.082095 7.688854 1.100610 5.975818 3.623466 6.704178 4.919168 4.828158 6.184675 7.950745 8.255153 8.209087 1.795448 0.000000 2.440843 4.318517 3.158027 6.376763 5.226802 2.911541 2.902848 4.384322 4.248967 5.340704 3.143571 2.187541 5.105709 5.111947 6.820729 1.104877 4.674806 2.376212 6.170525 4.979187 5.216071 6.146358 7.199687 7.185816 7.449839 1.784810 1.801847 0.000000 4.139767 4.793493 6.048027 3.135168 5.178998 3.006322 4.225193 2.915526 5.198432 4.233476 3.887196 4.810945 2.189541 6.610504 5.098749 4.331756 1.107311 2.273586 6.130425 7.125119 6.760276 7.276514 4.994650 5.172839 6.136225 3.583726 5.289161 4.204151 0.000000 3.172177 3.655898 6.391870 3.189894 5.161452 2.850564 4.362326 2.875845 5.296528 4.195152 2.971516 5.122151 2.201435 6.781591 5.058782 4.742708 1.106063 2.429249 6.095108 7.135707 7.192281 7.396076 5.276842 4.842984 6.067343 4.360174 5.765246 4.238837 1.782624 0.000000 4.940538 5.101015 7.572777 2.500902 5.867288 4.058012 5.482249 3.485033 6.244760 4.646802 4.549878 6.323324 2.148890 7.732698 5.088158 5.972965 1.100484 3.643851 6.711918 8.282561 8.040275 8.234674 4.964278 4.801680 6.188557 5.329188 6.972773 5.685044 1.794274 1.797344 0.000000 0.996465 2.400290 5.233708 6.122633 5.334294 3.305463 4.010980 4.427589 4.913939 5.251007 1.975733 4.316792 5.011168 5.977143 6.503175 4.163223 4.718380 3.417936 6.154992 5.716573 6.625995 6.703113 7.222793 6.431909 7.085896 4.700095 4.912186 3.218588 4.987203 3.786932 5.575413 0.000000 C12H15NO4 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 0 222.1326999999999 AuxInfo=1/0/N:14,15,16,17,9,10,12,13,7,8,6,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1,15.1,17.1/rA:32OO1O1O1NCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s1s2s6;s3s7;s4s8;s9;s10;s12;s13;s6;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6103524 0.3965145 0.3121838 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8153 LenP2D= 27061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.93D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -820.450440163755 -820.486538223488 -0.036098059733 -820.353379807291 0.133158416197 -819.422196398569 0.931183408722 -819.422065224468 0.000131174101 -819.519513793470 -0.097448569002 -819.729957611268 -0.210443817798 -816.975031570013 2.754926041255 -820.755506619848 -3.780475049835 -820.777241167615 -0.021734547767 -820.593723380369 0.183517787246 -820.897303484393 -0.303580104024 -820.905823705070 -0.008520220677 -820.907036786825 -0.001213081756 -820.907200545891 -0.000163759066 -820.907256239791 -0.000055693900 -820.907264939688 -0.000008699897 -820.907265887025 -0.000000947337 -820.907266071933 -0.000000184908 -820.907266099146 -0.000000027213 -820.907266105442 -0.000000006296 -820.907266105677 -0.000000000236 -820.907266105754 -0.000000000076 -820.907266105758 -0.000000000004 -820.907266106 24 8.170538463218e+02 -4.431453520152e+03 1.536803099548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084726. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 5.59D+02 1.38D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 2.16D+02 2.46D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 4.32D-01 7.47D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 1.95D-04 1.29D-03. 65 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.93D-08 1.69D-05. 9 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 2.75D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 1.05D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.824 1.903 169.871 1.454 12.640 105.822 393.851 8.273 324.633 7.866 46.788 186.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2329.400S Fri Sep 8 17:18:28 2017 -18.82365 -18.77864 -18.73992 -18.73977 -14.06845 -10.04615 -9.98422 -9.98398 -9.98232 -9.98049 -9.94728 -9.92623 -9.92187 -9.91098 -9.90900 -9.89726 -9.89103 -1.02740 -0.94847 -0.93416 -0.93313 -0.91560 -0.76976 -0.75704 -0.68725 -0.68143 -0.66709 -0.64349 -0.63878 -0.58299 -0.57107 -0.55395 -0.49326 -0.47352 -0.46068 -0.45170 -0.44160 -0.42237 -0.41240 -0.40563 -0.40375 -0.39934 -0.38809 -0.38495 -0.37771 -0.37493 -0.37117 -0.36126 -0.35462 -0.35262 -0.34537 -0.33999 -0.33009 -0.32860 -0.32404 -0.30832 -0.30465 -0.28836 -0.25120 -0.23538 -0.19826 -0.19294 -0.18983 -0.10435 -0.06304 -0.06042 0.01311 0.01908 0.02976 0.03396 0.06861 0.08480 0.09880 0.10346 0.10920 0.11077 0.12325 0.12850 0.13296 0.14179 0.15210 0.15350 0.15952 0.16321 0.17127 0.17428 0.18103 0.18835 0.19861 0.20830 0.21336 0.22112 0.22740 0.23532 0.23840 0.24181 0.24448 0.25232 0.25905 0.26912 0.27183 0.29238 0.30116 0.30593 0.31777 0.31944 0.32780 0.33749 0.34699 0.34901 0.35377 0.36260 0.36717 0.37277 0.39211 0.40902 0.40972 0.42212 0.43169 0.44491 0.46031 0.46199 0.47387 0.47996 0.49836 0.50746 0.50895 0.52587 0.54701 0.54985 0.56522 0.56647 0.59703 0.60820 0.62173 0.63896 0.65992 0.68388 0.71277 0.75127 0.76352 0.76988 0.77416 0.79317 0.79603 0.81254 0.83223 0.84580 0.85378 0.87170 0.88413 0.88608 0.91400 0.92721 0.93489 0.94051 0.98373 1.01408 1.04477 1.05582 1.06740 1.08220 1.08855 1.09587 1.10226 1.11479 1.12109 1.12396 1.13882 1.15687 1.16522 1.22705 1.24312 1.26260 1.28437 1.32698 1.34079 1.43849 1.45383 1.61878 1.67629 1.72020 1.75358 22.30928 22.43870 22.46803 22.56498 22.57158 22.61995 22.62246 22.63260 22.63833 22.69747 22.71234 22.71896 31.48187 41.44617 41.52960 41.56534 41.57164 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 O O O O N 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 -0.427534 -0.207250 -0.251644 -0.249952 -0.439969 -0.410481 0.194994 0.213789 0.237424 0.250079 0.171902 0.057048 0.057230 -0.746350 -0.750436 -0.821889 -0.809133 0.279033 0.295239 0.274757 0.274344 0.186150 0.271674 0.279109 0.186118 0.231059 0.256394 0.277770 0.235966 0.245422 0.260683 0.378454 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 O O O N C C C C C C C C C C C C -0.049080 -0.207250 -0.251644 -0.249952 -0.144730 -0.131448 0.194994 0.213789 0.237424 0.250079 0.171902 0.057048 0.057230 -0.011099 -0.013534 -0.056664 -0.067061 0.00000 -1.86597444e-01 3.70657785e-01 2.50132098e-01 1.93824246e+02 1.90303987e+00 1.69870592e+02 1.45400376e+00 1.26403207e+01 1.05821791e+02 -3.5210 0.0003 0.0005 0.0005 4.9633 7.6680 30.1572 45.9390 57.9686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1010 45.9234 57.9639 71.3673 86.8033 105.4881 111.4320 153.6214 155.3047 161.6936 171.4228 199.0501 216.2239 245.9561 297.3302 304.7450 320.3217 332.1921 340.0982 370.0645 389.6183 412.6706 502.7648 524.5010 542.9732 552.3009 573.4655 582.6152 627.1938 639.3639 655.2833 660.7000 679.4350 688.4013 762.4501 800.1048 867.7415 930.1363 941.4386 980.2509 1011.7360 1015.8598 1018.6068 1026.4236 1029.7025 1037.2699 1040.7032 1064.8266 1123.6078 1147.2337 1229.7487 1235.1826 1276.6652 1296.8175 1309.1261 1325.5629 1342.1417 1371.3650 1373.5199 1403.8069 1409.7060 1431.3460 1433.5437 1443.0064 1451.2849 1459.5592 1462.9205 1465.2540 1467.5380 1469.1194 1530.5142 1542.0000 1619.5622 1633.8203 1661.4769 2976.4101 2978.2300 2985.0014 2985.6604 3059.1673 3065.9406 3082.0915 3082.4108 3082.7423 3099.9687 3100.8653 3121.3932 3121.7582 3497.7644 3536.3442 7.8249 5.2895 3.5748 4.8859 3.3033 4.3691 4.8838 1.1927 1.2471 2.4625 1.0663 1.0254 3.7351 3.9881 7.0232 4.8186 3.2498 3.5561 7.2442 6.1293 4.5111 3.5504 3.1077 3.2436 3.7236 3.0607 3.1644 3.0587 2.6566 1.5249 2.1889 2.6340 3.4980 3.3145 5.3244 5.4410 5.8917 2.8939 2.4293 1.5284 1.6446 1.7973 2.0939 1.8140 2.2552 1.6207 1.5936 3.0058 3.4729 3.9022 1.4629 1.8395 4.4532 1.9499 2.2238 3.9638 2.5316 1.2963 1.2593 1.2149 1.1671 1.0548 1.0518 1.1453 1.1818 1.6051 1.1320 1.1159 1.1349 1.2783 3.7720 5.3795 3.9699 7.7920 8.3093 1.0384 1.0386 1.0400 1.0400 1.0965 1.0952 1.0972 1.0972 1.0839 1.0962 1.0962 1.0990 1.0987 1.0640 1.0772 0.0042 0.0066 0.0071 0.0147 0.0147 0.0286 0.0357 0.0166 0.0177 0.0379 0.0185 0.0239 0.1029 0.1421 0.3658 0.2637 0.1965 0.2312 0.4937 0.4946 0.4035 0.3562 0.4628 0.5257 0.6468 0.5501 0.6131 0.6117 0.6157 0.3673 0.5538 0.6774 0.9514 0.9255 1.8237 2.0522 2.6138 1.4751 1.2686 0.8653 0.9919 1.0928 1.2800 1.1260 1.4088 1.0274 1.0169 2.0080 2.5833 3.0259 1.3034 1.6536 4.2764 1.9320 2.2455 4.1036 2.6869 1.4364 1.3997 1.4106 1.3665 1.2733 1.2735 1.4051 1.4665 2.0147 1.4274 1.4116 1.4401 1.6255 5.2059 7.5363 6.1352 12.2548 13.5146 5.4201 5.4278 5.4598 5.4622 6.0461 6.0655 6.1410 6.1421 6.0689 6.2067 6.2099 6.3087 6.3086 7.6694 7.9368 1.7513 4.2743 5.9248 1.1149 0.2713 2.6877 0.5154 2.6884 1.0157 5.6338 0.7938 0.3870 0.0693 6.7125 0.3075 0.6439 3.7353 2.7249 2.5435 7.7208 8.2641 3.8374 3.1222 3.8687 14.0513 8.5640 8.8978 37.3102 43.3694 43.1326 41.1570 45.8334 1.4209 18.8635 4.6318 5.2392 4.0119 40.3286 32.2529 0.2174 28.1332 65.2334 57.4230 51.2287 57.3341 21.5437 5.5216 70.5754 20.8428 4.7812 7.3006 238.1034 51.1388 7.5684 16.5204 56.5133 14.8465 35.6082 78.3882 155.4947 12.7481 18.2948 26.3318 31.4924 18.2728 266.7167 61.4716 27.8415 92.8113 245.9955 194.8012 38.2314 28.2903 183.5308 201.6564 5.1673 6.5211 0.3047 60.0378 14.3663 6.8064 3.1065 27.3788 5.8246 5.3674 7.1088 21.8597 5.6237 20.0962 33.6576 8 8 8 8 7 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 0.40 -0.27 -0.17 -0.33 0.08 0.01 -0.03 0.05 0.09 0.02 -0.05 0.11 0.02 0.05 -0.08 -0.02 0.02 -0.04 -0.01 0.04 0.00 0.00 0.01 0.00 0.01 0.05 -0.04 0.01 0.02 -0.04 -0.02 -0.04 -0.06 -0.04 0.04 0.07 0.00 -0.02 0.06 0.02 0.06 -0.04 0.02 0.00 -0.04 -0.07 0.02 0.13 -0.02 -0.02 0.05 -0.02 0.05 -0.07 0.03 0.06 -0.11 0.04 0.09 0.01 -0.02 0.02 -0.02 0.04 0.07 -0.09 0.06 -0.07 -0.03 -0.01 0.03 0.01 0.02 0.03 -0.12 -0.15 0.00 0.06 -0.10 0.00 0.23 0.01 0.04 0.11 0.04 0.01 -0.01 -0.12 -0.01 0.01 -0.01 -0.05 0.13 0.41 -0.33 -0.19 -0.13 0.02 -0.12 0.09 -0.14 -0.08 -0.08 -0.07 0.30 0.05 0.00 0.12 0.00 0.05 -0.10 0.01 0.02 -0.06 0.00 0.02 -0.01 0.01 0.02 -0.02 0.00 0.02 -0.04 0.00 0.04 -0.08 0.00 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