Gaussian 09 GINC-KIMIK2121 CBGUSER 000121734 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:10,12,7,6,4,13,5,9,8,14,11,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,13.1/rA:31OO1NCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s3;s7;s1s8;s8;s9;s2s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15288.inp" -scrdir="/scratch/" chk=000121734.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121734 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 11 31 14 5 8 9 5 6 15 16 17 18 7 19 20 10 21 22 11 12 13 23 24 25 26 14 27 28 29 14 30 1.3773 0.9683 1.2267 1.4654 1.4164 1.3876 1.5263 1.532 1.0961 1.0977 1.0986 1.096 1.5289 1.0967 1.0967 1.5205 1.0963 1.0962 1.358 1.51 1.3349 1.0849 1.0945 1.0946 1.0947 1.4965 1.0924 1.0937 1.095 1.4784 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 5 6 6 15 3 3 3 4 4 17 4 4 4 7 7 19 6 6 6 10 10 21 3 3 11 3 3 13 7 7 7 24 24 25 1 1 8 8 8 8 27 27 28 9 9 14 2 2 11 1 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 31 8 9 9 6 15 16 15 16 16 4 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 11 12 12 13 23 23 24 25 26 25 26 26 8 14 14 27 28 29 28 29 29 14 30 30 11 13 13 110.4579 121.6729 119.5935 118.7255 112.6924 110.4124 109.2318 109.2157 109.0743 105.9851 110.764 109.8319 111.6926 109.0676 110.7541 104.5268 111.2326 109.6014 109.3735 109.6704 109.6627 107.212 111.5025 109.8844 109.8588 109.0399 109.2296 107.2229 121.4623 118.0346 120.5002 125.5155 114.2322 120.251 110.2629 111.0097 110.9828 108.0822 108.09 108.3076 123.0298 117.8343 119.1329 114.5076 111.5434 110.0644 104.0663 107.8396 108.4974 117.4154 122.8765 119.7075 121.4862 120.7863 117.7275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 31 31 8 8 8 9 9 9 5 5 9 9 5 5 8 8 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 12 12 3 3 3 11 11 11 3 3 23 23 1 1 8 8 9 9 30 30 1 1 3 3 3 3 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 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 8 9 9 9 9 11 11 11 11 13 13 13 13 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 14 4 17 18 4 17 18 11 12 11 12 13 23 13 23 3 17 18 3 17 18 3 17 18 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 24 25 26 24 25 26 24 25 26 1 14 1 14 27 28 29 27 28 29 14 30 14 30 2 13 2 13 2 11 2 11 -19.2688 160.0942 -91.0518 148.4079 32.9127 90.0006 -30.5396 -146.0348 179.2669 -0.1064 -1.7768 178.85 -179.8867 -0.3018 1.1347 -179.2804 178.0559 -60.9505 53.5558 55.6268 176.6204 -68.8734 -60.5429 60.4507 174.9569 179.5362 58.0902 -59.18 -57.3646 -178.8107 63.9191 58.0456 -63.4005 179.3293 178.3427 57.3219 -60.4145 -60.2515 178.7277 60.9913 57.2283 -63.7925 178.471 179.92 -60.3308 60.1785 -58.5677 61.1815 -178.3092 58.3117 178.0609 -61.4298 -179.4045 1.2404 -0.0465 -179.4016 162.6667 44.8173 -75.6683 -16.7128 -134.5622 104.9522 0.0201 179.7446 -179.5417 0.1828 0.4665 -179.4587 179.8551 -0.0702 179.5159 -0.5583 -0.2177 179.7081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 35325 LenC2= 6355 LenP2D= 21118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.00D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00348 0.00370 0.00396 0.00495 0.00656 0.00818 0.01051 0.01263 0.01479 0.01792 0.01898 0.02053 0.02231 0.02454 0.03506 0.03570 0.03585 0.04100 0.04189 0.04820 0.04854 0.04897 0.05424 0.05557 0.05613 0.06895 0.07104 0.08255 0.08378 0.08415 0.09687 0.12148 0.12234 0.12242 0.12967 0.15432 0.15909 0.15997 0.16000 0.16001 0.16008 0.16036 0.16171 0.16334 0.21262 0.21857 0.21906 0.22215 0.22658 0.24262 0.24710 0.24970 0.25091 0.26021 0.29355 0.29600 0.29949 0.30707 0.31529 0.31884 0.33536 0.33563 0.33866 0.33965 0.34051 0.34076 0.34101 0.34124 0.34187 0.34231 0.34275 0.34282 0.34298 0.34434 0.35108 0.35311 0.35663 0.36465 0.38356 0.45632 0.46961 0.48302 0.53652 0.55240 0.59457 0.87474 RFO step: Lambda=-2.19865445D-07. 1 2 3 0.00220311 0.00000276 0.00000000 0.00000245 0.00000075 0.00000075 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 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 D69 D70 D71 D72 D73 D74 2.64833 1.86985 2.41494 2.80804 2.67073 2.62431 2.92318 2.91975 2.09440 2.09360 2.09007 2.08510 2.92260 2.09821 2.09829 2.91710 2.09535 2.09501 2.63687 2.86700 2.60586 2.06756 2.08829 2.09076 2.09067 2.81086 2.08769 2.08533 2.09227 2.76419 2.06588 1.94998 2.13140 2.06013 2.08932 1.95564 1.91565 1.90189 1.91519 1.91712 1.85562 1.97935 1.87764 1.91050 1.90866 1.92366 1.85969 1.96911 1.91268 1.91512 1.90379 1.90445 1.85515 1.96801 1.90587 1.90458 1.91336 1.91347 1.85510 2.08128 2.06214 2.13958 2.13739 2.01394 2.13184 1.94420 1.93856 1.93812 1.88074 1.88065 1.87878 2.14861 1.98037 2.15411 1.94116 1.95323 1.96315 1.84121 1.87505 1.88398 2.13392 2.09660 2.05261 2.15038 2.16348 1.96928 -0.13597 3.02023 -1.55981 2.61033 0.59622 1.50810 -0.60494 -2.61905 3.10132 -0.06045 0.03460 -3.12716 -3.07673 0.07144 -0.00697 3.14119 -3.12138 -1.02588 1.01300 1.02939 3.12490 -1.11941 -0.99610 1.09940 3.13827 3.12777 1.00287 -1.02793 -1.02275 3.13555 1.10474 1.01124 -1.11365 3.13873 -3.14065 1.01103 -1.00992 -1.01075 3.14093 1.11999 1.00905 -1.12246 3.13978 -3.14146 -1.04476 1.04542 -1.01418 1.08253 -3.11048 1.01601 3.11271 -1.08030 3.10325 -0.05439 -0.01723 3.10831 2.81216 0.75767 -1.36682 -0.35032 -2.40481 1.75388 -0.00243 -3.13262 3.13215 0.00196 0.01914 -3.11332 -3.10780 0.04293 3.13677 -0.01404 -0.01595 3.11642 0.00007 -0.00002 0.00011 0.00006 0.00003 0.00000 0.00004 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00013 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00006 -0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00005 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00007 0.00013 0.00010 0.00005 0.00000 0.00008 -0.00001 0.00002 0.00002 -0.00003 0.00003 0.00006 0.00002 0.00003 0.00004 0.00003 0.00003 0.00008 0.00000 0.00006 -0.00008 0.00002 0.00003 0.00002 -0.00004 0.00004 -0.00004 0.00001 -0.00033 0.00013 0.00017 -0.00001 -0.00010 0.00009 -0.00004 -0.00002 0.00001 0.00001 0.00005 -0.00002 0.00019 -0.00008 0.00003 -0.00014 -0.00008 0.00006 0.00002 0.00007 0.00001 0.00001 -0.00003 -0.00008 0.00007 -0.00007 -0.00003 0.00004 0.00003 -0.00005 -0.00016 0.00010 0.00005 -0.00023 0.00018 0.00005 0.00005 -0.00005 -0.00004 0.00004 0.00002 -0.00002 0.00012 -0.00029 0.00018 -0.00001 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-0.00236 -0.00237 -0.00195 -0.00238 -0.00239 -0.00016 -0.00031 -0.00020 -0.00028 -0.00042 -0.00032 -0.00023 -0.00037 -0.00027 -0.00065 -0.00066 -0.00057 -0.00046 -0.00048 -0.00039 -0.00062 -0.00063 -0.00054 -0.00010 -0.00006 -0.00013 -0.00014 -0.00009 -0.00017 -0.00017 -0.00012 -0.00019 -0.00024 0.00139 0.00118 0.00281 0.00298 0.00239 0.00225 0.00158 0.00098 0.00084 -0.00015 -0.00016 0.00054 0.00054 -0.00016 0.00006 -0.00165 -0.00143 0.00103 0.00080 0.00102 0.00080 2.64832 1.86987 2.41508 2.80811 2.67081 2.62433 2.92333 2.91968 2.09436 2.09362 2.08998 2.08518 2.92262 2.09823 2.09834 2.91705 2.09539 2.09503 2.63691 2.86700 2.60591 2.06747 2.08828 2.09078 2.09068 2.81090 2.08766 2.08525 2.09228 2.76384 2.06598 1.95014 2.13126 2.06015 2.08946 1.95538 1.91566 1.90202 1.91525 1.91725 1.85558 1.97963 1.87733 1.91070 1.90834 1.92361 1.85986 1.96919 1.91277 1.91509 1.90381 1.90440 1.85504 1.96800 1.90582 1.90460 1.91340 1.91352 1.85504 2.08110 2.06207 2.13980 2.13720 2.01409 2.13188 1.94419 1.93850 1.93810 1.88081 1.88069 1.87877 2.14873 1.98013 2.15424 1.94137 1.95341 1.96286 1.84148 1.87451 1.88414 2.13412 2.09635 2.05266 2.15040 2.16352 1.96923 -0.13058 3.02413 -1.55964 2.61094 0.59669 1.50865 -0.60396 -2.61821 3.10107 -0.06205 0.03398 -3.12914 -3.07706 0.07045 -0.00696 3.14055 -3.12340 -1.02833 1.01054 1.02746 3.12254 -1.12178 -0.99806 1.09702 3.13589 3.12761 1.00257 -1.02813 -1.02303 3.13512 1.10442 1.01101 -1.11403 3.13846 -3.14130 1.01036 -1.01049 -1.01121 3.14045 1.11960 1.00843 -1.12310 3.13923 -3.14157 -1.04481 1.04529 -1.01432 1.08244 -3.11065 1.01584 3.11260 -1.08049 3.10301 -0.05300 -0.01605 3.11112 2.81515 0.76006 -1.36457 -0.34874 -2.40383 1.75473 -0.00259 -3.13278 3.13269 0.00250 0.01897 -3.11326 -3.10946 0.04149 3.13780 -0.01323 -0.01493 3.11723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000024 0.009072 0.002203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.368198e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 11 31 14 5 8 9 5 6 15 16 17 18 7 19 20 10 21 22 11 12 13 23 24 25 26 14 27 28 29 14 30 1.4014 0.9895 1.2779 1.486 1.4133 1.3887 1.5469 1.5451 1.1083 1.1079 1.106 1.1034 1.5466 1.1103 1.1104 1.5437 1.1088 1.1086 1.3954 1.5171 1.379 1.0941 1.1051 1.1064 1.1063 1.4874 1.1048 1.1035 1.1072 1.4627 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 8 5 5 5 6 6 15 3 3 3 4 4 17 4 4 4 7 7 19 6 6 6 10 10 21 3 3 11 3 3 13 7 7 7 24 24 25 1 1 8 8 8 8 27 27 28 9 9 14 2 2 11 1 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 31 8 9 9 6 15 16 15 16 16 4 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 11 12 12 13 23 23 24 25 26 25 26 26 8 14 14 27 28 29 28 29 29 14 30 30 11 13 13 111.7259 122.1203 118.0367 119.7091 112.05 109.7586 108.9706 109.7324 109.8432 106.3193 113.4083 107.5808 109.4635 109.3582 110.2174 106.5521 112.8219 109.5885 109.7283 109.0794 109.1172 106.2925 112.7585 109.1985 109.1244 109.6274 109.6339 106.2892 119.2484 118.1521 122.5888 122.4631 115.3901 122.1456 111.3946 111.0714 111.0462 107.7583 107.7533 107.6464 123.1063 113.4666 123.4215 111.2202 111.9116 112.4802 105.4936 107.4322 107.9441 122.2649 120.1261 117.6059 123.2078 123.9584 112.8316 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 31 31 8 8 8 9 9 9 5 5 9 9 5 5 8 8 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 12 12 3 3 3 11 11 11 3 3 23 23 1 1 8 8 9 9 30 1 1 3 3 3 3 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 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 8 9 9 9 9 11 11 11 11 13 13 13 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 14 4 17 18 4 17 18 11 12 11 12 13 23 13 23 3 17 18 3 17 18 3 17 18 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 24 25 26 24 25 26 24 25 26 1 14 1 14 27 28 29 27 28 29 14 30 14 30 2 13 2 13 2 11 2 -7.7905 173.0462 -89.3706 149.5606 34.1607 86.4081 -34.6607 -150.0606 177.6925 -3.4633 1.9824 -179.1733 -176.2835 4.0931 -0.3995 179.9771 -178.842 -58.7785 58.0404 58.9799 179.0434 -64.1377 -57.0726 62.9909 179.8098 179.2079 57.4605 -58.8961 -58.5991 179.6535 63.2969 57.9397 -63.8077 179.8358 -179.946 57.9275 -57.864 -57.9115 179.962 64.1705 57.8141 -64.3125 179.8961 -179.9927 -59.8602 59.898 -58.108 62.0245 -178.2173 58.2129 178.3454 -61.8964 177.8033 -3.1163 -0.9873 178.0932 161.1251 43.4115 -78.313 -20.0717 -137.7854 100.4901 -0.1394 -179.486 179.4588 0.1122 1.0964 -178.3801 -178.0639 2.4596 179.7238 -0.8043 -0.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:10,12,7,6,4,13,5,9,8,14,11,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,13.1/rA:31OO1NCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s3;s7;s1s8;s8;s9;s2s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.785639 0.000000 3.700477 4.054297 0.000000 5.591427 6.221737 2.462259 0.000000 4.920574 5.518767 1.465357 1.526310 0.000000 6.958347 7.730376 3.833894 1.531965 2.545714 0.000000 7.848324 8.601601 4.988034 2.526034 3.896155 1.528876 0.000000 2.404141 3.579611 1.416353 3.334109 2.516515 4.681367 5.739693 0.000000 4.169074 3.523590 1.387570 3.276879 2.465942 4.646177 5.694817 2.412570 0.000000 9.207435 10.061433 6.309516 3.879903 5.066008 2.520596 1.520465 7.065361 7.046430 0.000000 1.377290 2.379508 2.420298 4.513816 3.763530 5.943765 6.905631 1.357959 2.792862 8.293435 0.000000 2.878816 4.868596 2.509324 3.525016 2.896761 4.557534 5.580248 1.510038 3.781634 6.751060 2.491136 0.000000 3.791828 2.355168 2.420655 4.471519 3.729149 5.909359 6.862799 2.848130 1.334949 8.268688 2.546381 4.355925 0.000000 2.461988 1.226685 2.827649 5.038066 4.292284 6.532695 7.463134 2.462206 2.405228 8.900431 1.496549 3.865538 1.478384 0.000000 5.113207 6.070428 2.690559 1.096148 2.167535 2.157274 2.737933 3.109453 3.661008 4.145622 4.220585 3.068696 4.670158 4.943578 0.000000 5.901188 6.071447 2.711163 1.097730 2.153696 2.156631 2.741769 3.752871 3.061102 4.164672 4.729926 4.278386 4.177415 4.949587 1.751938 0.000000 5.728169 5.958299 2.108696 2.152255 1.098628 2.789671 4.194877 3.362856 2.596742 5.212541 4.489953 3.884881 3.913520 4.758194 3.066746 2.477703 0.000000 4.992275 6.035128 2.129759 2.171755 1.096037 2.757826 4.190294 2.694973 3.326099 5.170372 4.027314 2.543987 4.494397 4.826186 2.573533 3.069615 1.735613 0.000000 7.565541 8.079821 4.139571 2.162589 2.775942 1.096656 2.160755 5.197236 4.745634 2.765237 6.446381 5.238788 6.059620 6.875244 3.063883 2.507006 2.569218 3.053844 0.000000 6.960034 8.075824 4.121420 2.159689 2.780939 1.096676 2.160673 4.745586 5.152185 2.741197 6.075841 4.295254 6.408410 6.867402 2.508400 3.062014 3.138993 2.542629 1.765536 0.000000 7.497613 8.472852 5.089454 2.747173 4.178571 2.163216 1.096301 5.596322 5.907625 2.145054 6.699835 5.291319 6.975444 7.380544 2.501919 3.054946 4.720183 4.403574 3.068370 2.519002 0.000000 8.091332 8.510327 5.127827 2.771384 4.189992 2.162808 1.096190 6.008706 5.583945 2.147401 7.066354 6.100741 6.687371 7.419711 3.085557 2.532057 4.371555 4.724583 2.500290 3.067954 1.764983 0.000000 5.250999 4.441807 2.082832 3.250568 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13226 0.85946 0.95021 0.88578 1.22248 0.99170 1.26011 0.42402 0.18210 0.46595 1.13243 0.85925 0.97005 0.84163 1.06418 1.33553 1.00650 0.22599 0.44914 0.34774 1.15911 0.83115 0.82044 0.70594 0.98741 0.97637 1.13973 0.10824 0.04146 0.36483 1.17426 0.81418 0.72690 0.59715 0.87014 0.93056 0.87892 0.04584 0.23136 0.10970 1.17427 0.81418 0.73240 0.66478 0.77389 0.97314 0.91254 0.03127 0.23406 0.13905 1.17426 0.81423 0.72519 0.60178 0.86463 0.92227 0.88872 0.04456 0.18977 0.12565 1.17425 0.81426 0.72609 0.59140 0.86757 0.92648 0.88217 0.04426 0.20545 0.13671 1.17425 0.81411 0.74942 0.26399 0.90148 0.83307 0.87053 -0.01040 -0.05202 0.22051 1.17433 0.81412 0.76458 0.39528 0.95828 0.84393 0.82524 0.07025 0.07020 0.22371 1.17421 0.81434 0.72650 0.67101 0.88076 0.92325 0.92049 0.14080 0.22667 0.22065 1.17430 0.81392 0.75734 0.36805 0.88770 0.83918 0.84965 0.08793 0.02791 0.20578 1.17413 0.81429 0.72144 0.72166 0.93187 0.89006 0.93647 0.22189 0.16594 0.22238 1.17429 0.81405 0.74610 0.54170 0.90610 0.93314 0.81645 0.02553 0.16607 0.22735 1.17446 0.81394 0.78502 0.30039 0.86381 0.90822 0.76464 0.07198 0.02614 0.16844 0.51872 0.26651 0.51725 0.25586 0.51681 0.24860 0.51898 0.24429 0.51844 0.28355 0.51875 0.28706 0.51906 0.27631 0.51890 0.27318 0.52150 0.24951 0.51553 0.26136 0.51554 0.27214 0.51544 0.27111 0.51544 0.26240 0.51337 0.22987 0.51107 0.23537 0.51220 0.22600 0.49695 0.16018 -8.5272 -1.9412 3.0178 9.2514 -116.4369 -73.0299 -86.8076 -5.6513 7.9295 -0.6953 -24.3454 19.0616 5.2838 -5.6513 7.9295 -0.6953 -103.0849 -5.5168 0.2825 31.4487 -10.1868 31.0067 7.7498 1.2320 6.5161 -3.6627 -5513.1196 -669.8484 -286.0285 -66.8335 152.4211 -34.9606 2.7940 -14.8148 -0.2411 -899.1172 -864.3484 -182.0653 -0.4805 3.5477 -2.3906 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 0 178.12319999999994 AuxInfo=1/0/N:10,12,7,6,4,13,5,9,8,14,11,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,13.1/rA:31OO1NCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s3;s7;s1s8;s8;s9;s2s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754005 0.000000 3.731209 4.183863 0.000000 5.720923 6.383711 2.535204 0.000000 4.995343 5.666521 1.485952 1.546878 0.000000 7.127685 7.900204 3.898550 1.545066 2.564092 0.000000 8.091539 8.825994 5.109765 2.575418 3.950191 1.546573 0.000000 2.459121 3.704870 1.413289 3.397666 2.537451 4.765166 5.880510 0.000000 4.183081 3.665928 1.388725 3.298484 2.465062 4.647839 5.751001 2.423083 0.000000 9.494587 10.302893 6.440737 3.953847 5.137321 2.573305 1.543663 7.235053 7.098840 0.000000 1.401437 2.434684 2.423126 4.596995 3.801582 6.049499 7.077757 1.395371 2.783651 8.494558 0.000000 2.979876 4.989251 2.514444 3.592455 2.921306 4.671453 5.743370 1.517150 3.795825 6.965011 2.555240 0.000000 3.709860 2.420962 2.426082 4.513441 3.756774 5.944196 6.950373 2.830052 1.378963 8.358414 2.457761 4.345930 0.000000 2.415927 1.277931 2.905966 5.154216 4.388935 6.655028 7.641257 2.538882 2.488920 9.094277 1.487441 3.941982 1.462744 0.000000 5.288795 6.272066 2.791257 1.108309 2.186395 2.184466 2.813668 3.199362 3.727687 4.251630 4.351540 3.135893 4.746922 5.100730 0.000000 5.968816 6.177046 2.764217 1.107887 2.175885 2.185576 2.810055 3.778599 3.059570 4.249365 4.757315 4.312675 4.187870 5.012683 1.773643 0.000000 5.768040 6.083214 2.103368 2.179523 1.106017 2.794314 4.232454 3.366450 2.569574 5.251157 4.494792 3.903031 3.931990 4.829483 3.096622 2.522510 0.000000 5.056189 6.175240 2.125597 2.188604 1.103390 2.800779 4.250270 2.690822 3.328162 5.265635 4.056446 2.534514 4.516096 4.915162 2.553627 3.094496 1.770897 0.000000 7.689507 8.209501 4.173510 2.184115 2.788662 1.110327 2.178840 5.252913 4.708588 2.797111 6.508913 5.335929 6.062259 6.957854 3.100990 2.545100 2.560222 3.113667 0.000000 7.176110 8.283550 4.195412 2.185948 2.802281 1.110366 2.179361 4.855688 5.171705 2.796953 6.220821 4.441212 6.464442 7.024176 2.542358 3.102933 3.134444 2.583202 1.776930 0.000000 7.795367 8.747913 5.243333 2.800611 4.242736 2.179263 1.108812 5.770923 6.008641 2.182256 6.923683 5.472699 7.105691 7.607527 2.582565 3.128079 4.771010 4.451699 3.093045 2.533713 0.000000 8.269715 8.678111 5.225306 2.798874 4.232779 2.178168 1.108633 6.108086 5.615221 2.182206 7.183158 6.219265 6.742334 7.546450 3.133601 2.576990 4.414234 4.777342 2.530960 3.092590 1.774293 0.000000 5.275881 4.582529 2.104425 3.270245 2.577934 4.399785 5.478611 3.384548 1.094105 6.728703 3.875658 4.618830 2.168897 3.492560 3.968437 2.852680 2.265222 3.560478 4.229938 5.054590 5.922298 5.236707 0.000000 10.222982 11.001588 7.301123 4.771275 6.078044 3.536220 2.201966 8.051040 7.911109 1.105077 9.258698 7.779049 9.113783 9.831800 4.938900 4.935156 6.238796 6.257578 3.812908 3.812946 2.528404 2.529076 7.544414 0.000000 9.562569 10.631148 6.660896 4.279282 5.299106 2.841027 2.198875 7.329636 7.487063 1.106383 8.650477 6.846676 8.769184 9.400359 4.475361 4.815208 5.479833 5.194044 3.161178 2.610966 2.549338 3.108963 7.208467 1.786362 0.000000 9.955845 10.573553 6.647164 4.278479 5.291869 2.840917 2.198520 7.600134 7.173496 1.106334 8.861204 7.461324 8.475755 9.350908 4.816640 4.474555 5.171117 5.478540 2.611048 3.160574 3.108774 2.548110 6.653383 1.786267 1.786103 0.000000 2.592764 5.020282 3.423171 4.467927 3.975445 5.558881 6.474153 2.176136 4.579973 7.711244 2.699935 1.104759 4.882437 4.173352 3.817133 5.124668 4.981654 3.620135 6.314370 5.309185 6.046710 6.944512 5.496005 8.445084 7.563976 8.304246 0.000000 3.903651 5.754377 2.735944 2.911940 2.658391 3.835512 4.784800 2.183805 4.078455 5.978230 3.376155 1.103507 4.840939 4.648587 2.296949 3.757208 3.728149 2.248942 4.637348 3.559495 4.439653 5.341202 4.736633 6.755778 5.837488 6.554257 1.757710 0.000000 3.522951 5.557012 2.980094 4.117920 3.176215 4.976896 6.197581 2.193663 4.261610 7.268340 3.180247 1.107183 4.877095 4.524823 3.850503 4.947507 3.985683 2.475519 5.519520 4.565626 6.027534 6.776790 5.004453 8.163224 7.029683 7.686739 1.783035 1.787853 0.000000 4.596552 2.684767 3.409985 5.288127 4.611517 6.658785 7.598220 3.923131 2.147072 8.983171 3.458004 5.438596 1.093219 2.194711 5.612627 4.794286 4.605299 5.446152 6.662009 7.276557 7.828616 7.261812 2.509872 9.704229 9.482306 9.017118 5.961791 5.908165 5.948141 0.000000 0.989482 3.735348 3.943331 5.718757 5.004735 7.015643 7.986271 2.546038 4.673858 9.321903 1.992415 2.518850 4.441392 3.281186 5.199117 6.135640 5.857533 4.862179 7.645764 6.918265 7.626558 8.291072 5.740786 10.060359 9.280297 9.837576 1.893185 3.467512 2.958562 5.405656 0.000000 1.5616482 0.2636691 0.2401174 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= 169 169 169 169 169 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 35325 LenC2= 6312 LenP2D= 20937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.09D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.321501503790 -632.705510494805 0.615991008985 -633.437912609972 -0.732402115168 -633.689605151696 -0.251692541724 -633.701331420145 -0.011726268449 -633.708103433152 -0.006772013007 -633.708397633018 -0.000294199866 -633.708452951126 -0.000055318108 -633.708459673785 -0.000006722659 -633.708368971076 0.000090702709 -633.708361178389 0.000007792688 -633.708369720398 -0.000008542010 -633.708369978398 -0.000000258000 -633.708370034343 -0.000000055944 -633.708370043107 -0.000000008764 -633.708370043170 -0.000000000064 -633.708370043168 0.000000000002 -633.708370043186 -0.000000000018 -633.708370043 18 6.313850640514e+02 -3.246527463545e+03 1.096564449434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699401. IVT= 111876 IEndB= 111876 NGot= 2818572288 MDV= 2702552488 LenX= 2702552488 LenY= 2702521771 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35483948e+00 -7.63720873e-01 1.18730905e+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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020231891 0.008323495 -0.010833795 0.070705543 0.005507576 -0.024377157 0.019356117 -0.005706578 0.005362149 -0.006924330 0.000850680 0.001291436 -0.003755731 0.003011507 -0.000993345 0.006868706 0.000822303 -0.006086576 -0.001765926 -0.000652321 0.004161378 -0.027948603 -0.010483430 0.002887109 -0.045371190 0.006609278 0.014815119 -0.005277428 0.000174763 -0.003294139 0.002950296 0.033251375 0.002323160 -0.007399306 0.004351892 0.003632471 0.025197676 -0.026943599 -0.010832686 -0.035166598 -0.001504576 0.010503501 0.002745039 -0.005729987 -0.004157934 0.001973253 0.005646851 -0.003089541 0.002024808 0.005914947 0.001914141 0.002097033 -0.006320322 0.000407841 -0.002916133 0.005272767 0.005695775 -0.002285326 -0.006826448 0.004581847 0.003710250 -0.004504911 -0.005345863 0.002504682 0.006091436 -0.004149586 -0.006837245 0.004742837 0.003000965 -0.006600416 -0.000161469 -0.004086180 -0.001874653 -0.006069478 0.003704764 -0.003066389 0.004543583 0.004853340 0.006929782 -0.002603592 -0.003786124 -0.007208830 0.000193791 -0.000544958 -0.002320190 -0.004909385 0.007003907 0.003918967 0.004133024 -0.000789105 -0.004495750 -0.017026010 0.006228089 0.070705543 0.012873751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.724687326486 -633.724851389105 -0.000164062619 -633.724850599363 0.000000789742 -633.724852209506 -0.000001610143 -633.724795047355 0.000057162152 -633.724792076582 0.000002970772 -633.724795578479 -0.000003501897 -633.724795523731 0.000000054748 -633.724795613025 -0.000000089294 -633.724795614623 -0.000000001598 -633.724795614742 -0.000000000119 -633.724795614757 -0.000000000015 -633.724795615 12 6.305628084347e+02 -3.221954897661e+03 1.084761836838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699401. IVT= 111876 IEndB= 111876 NGot= 2818572288 MDV= 2702552488 LenX= 2702552488 LenY= 2702521771 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789502 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0.433381 0.446085 0.462479 0.481383 0.483891 0.497196 0.498720 0.511434 0.544353 0.573060 0.583561 0.591550 0.631584 0.647390 0.690722 0.714316 0.732527 0.753211 0.804407 0.828034 0.834395 0.839308 0.845109 0.872350 0.899359 0.914807 0.935914 0.952911 0.967511 0.973277 0.980429 0.989741 1.024471 1.037669 1.061346 1.066083 1.070570 1.082458 1.090411 1.120633 1.132022 1.137111 1.146433 1.158289 1.176355 1.211359 1.230290 1.272811 1.331123 1.350646 1.444038 1.508718 1.729438 1.737481 22.322344 22.475004 22.507031 22.552122 22.574786 22.602188 22.603422 22.644402 22.655902 22.678090 22.718434 31.482923 41.523682 41.606065 29.116633 29.117906 22.046128 15.956515 15.955460 15.957919 15.956353 15.955364 15.955729 15.957454 15.958372 15.958864 15.953633 15.957669 2.543053 1.894160 2.604322 1.425415 1.588917 1.495973 1.567108 1.557457 1.581321 1.654638 1.486380 1.502218 1.285881 1.566564 1.322912 1.167419 1.307297 1.085486 1.277468 1.180894 1.168481 1.228814 1.081487 1.276754 1.219351 1.159550 1.312838 1.438170 1.865696 1.747123 1.225295 1.323395 1.770873 1.035974 1.942740 1.663187 1.572344 1.972027 2.378423 1.951786 1.604525 1.461615 1.537981 1.211779 1.032424 1.160109 1.420929 1.417224 1.691355 1.343281 1.266278 1.076104 1.367572 1.158602 1.358381 1.145795 1.194044 1.224132 1.071122 1.079163 1.399943 1.328401 1.456141 1.531323 1.493251 1.371067 1.514952 1.581347 1.392577 1.376103 1.832192 1.643265 1.332941 1.906402 1.351837 1.408489 1.509724 1.518097 1.561065 1.850729 1.550189 1.499997 1.754423 1.846627 1.689300 2.087076 1.816656 1.784573 2.087515 1.781491 2.454249 2.327694 2.289593 2.492555 2.081459 2.153706 1.822110 2.166803 2.434279 1.816653 1.741177 3.125600 2.138915 2.326944 2.186902 2.329092 2.239890 2.498745 2.268271 2.476360 2.533816 2.620278 2.715604 2.755185 2.811317 2.980324 3.026726 3.138899 3.079107 2.881469 3.018973 2.897677 2.882025 2.485191 2.700467 2.807313 2.647934 2.720553 2.575365 2.827953 2.706621 2.613001 2.629992 2.758675 2.809754 2.697409 2.585836 2.618178 2.790319 2.707947 3.244872 2.720684 3.307374 3.173587 5.092742 5.169902 57.408684 57.415721 57.403467 57.407911 57.406325 57.398768 57.391878 57.382351 57.373390 57.398663 57.384894 80.072251 105.845691 105.842982 6.305628084347D+02 PT1275.900S 2017-08-26T17:52:02.000+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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.374063 -0.232451 -0.134682 -0.378996 -0.449582 -0.351061 -0.368657 0.235055 -0.139916 -0.698683 -0.011759 -0.800123 -0.350801 0.122964 0.214773 0.226890 0.234587 0.236726 0.198011 0.194193 0.204632 0.207916 0.228992 0.223111 0.212323 0.213450 0.222159 0.256761 0.253558 0.261802 0.342873 0.00000 -9.96202 -9.95286 -9.95028 -9.93051 -9.91846 -9.91244 -9.90669 -9.89699 -9.89369 -0.97058 -0.91249 -0.88997 -0.75532 -0.73441 -0.72277 -0.68405 -0.65728 -0.63062 -0.58515 -0.57195 -0.54122 -0.53496 -0.51225 -0.47779 -0.44729 -0.44224 -0.42579 -0.40986 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1.35065 1.44404 1.50872 1.72944 1.73748 22.32234 22.47500 22.50703 22.55212 22.57479 22.60219 22.60342 22.64440 22.65590 22.67809 22.71843 31.48292 41.52368 41.60607 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78950 -18.69836 -14.06910 -9.96341 -9.96230 -9.96202 -9.95286 -9.95028 -9.93051 -9.91846 -9.91244 -9.90669 -9.89699 -9.89369 -0.97058 -0.91249 -0.88997 -0.75532 -0.73441 -0.72277 -0.68405 -0.65728 -0.63062 -0.58515 -0.57195 -0.54122 -0.53496 -0.51225 -0.47779 -0.44729 -0.44224 -0.42579 -0.40986 -0.40295 -0.39622 -0.39195 -0.38726 -0.37339 -0.36192 -0.35645 -0.34331 -0.34065 -0.32186 -0.31889 -0.31562 -0.30712 -0.30120 -0.29576 -0.29336 -0.28563 -0.22105 -0.17024 -0.16121 -0.04769 -0.03292 0.01869 0.05362 0.06383 0.06697 0.07858 0.08214 0.09232 0.10125 0.10998 0.11820 0.11886 0.13179 0.13394 0.14037 0.14568 0.15048 0.15642 0.16366 0.16688 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13234 0.85938 0.95407 0.89938 1.17606 0.98097 1.28853 0.40824 0.18349 0.49767 1.13254 0.85917 0.97440 0.86524 1.02883 1.32617 1.00867 0.24812 0.45751 0.36269 1.15916 0.83112 0.82371 0.71100 0.97932 0.98087 1.12790 0.11120 0.03845 0.37012 1.17430 0.81421 0.72558 0.61380 0.86074 0.92626 0.87140 0.04740 0.21749 0.10957 1.17432 0.81419 0.73226 0.67394 0.75889 0.96867 0.90679 0.03030 0.23502 0.14001 1.17431 0.81426 0.72388 0.61586 0.85388 0.91642 0.88243 0.03992 0.18661 0.12833 1.17431 0.81428 0.72438 0.61045 0.85513 0.92049 0.87481 0.04557 0.20146 0.13914 1.17429 0.81415 0.74813 0.29547 0.88576 0.83303 0.86637 -0.01585 -0.05451 0.22200 1.17437 0.81416 0.76304 0.43845 0.94396 0.83479 0.82065 0.08175 0.06699 0.23021 1.17426 0.81437 0.72482 0.68590 0.87029 0.91745 0.91339 0.14264 0.22822 0.22066 1.17441 0.81390 0.76121 0.41311 0.86459 0.83530 0.83651 0.06242 0.02188 0.21436 1.17417 0.81431 0.72035 0.73129 0.92611 0.88010 0.93155 0.21455 0.15987 0.22882 1.17435 0.81407 0.74728 0.55343 0.89081 0.93769 0.80235 0.00352 0.16408 0.23526 1.17450 0.81400 0.78223 0.28635 0.85661 0.90191 0.76090 0.06331 0.04407 0.17591 0.51332 0.28196 0.51249 0.26579 0.51391 0.25890 0.51628 0.24776 0.51286 0.29583 0.51317 0.29651 0.51389 0.28572 0.51381 0.28355 0.51566 0.25202 0.51082 0.26720 0.51076 0.27860 0.51067 0.27764 0.51121 0.27352 0.50962 0.23874 0.50596 0.23856 0.50931 0.24302 0.48800 0.17492 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.380126 -0.263346 -0.132853 -0.360759 -0.434399 -0.335899 -0.360020 0.231159 -0.168358 -0.691986 0.002322 -0.781121 -0.322839 0.140212 0.204723 0.221718 0.227198 0.235964 0.191306 0.190320 0.200386 0.202644 0.232319 0.221982 0.210642 0.211692 0.215269 0.251634 0.255480 0.247665 0.337074 0.00000 -3.64038351e+00 -9.20651653e-01 1.09498221e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2529 -2.3401 2.7832 9.9418 -119.2899 -73.0226 -87.2019 -7.2150 7.2767 0.1872 -26.1184 20.1489 5.9696 -7.2150 7.2767 0.1872 -136.5657 -9.7405 -2.5585 30.1332 -17.9305 29.3582 6.0463 -0.4016 4.5057 -0.1021 -5799.6494 -668.9878 -287.6383 -78.0772 148.8948 -39.6655 16.3480 -24.9167 9.5490 -938.5264 -905.9895 -178.7836 13.2190 -6.2305 -2.4956 0 -633.7247956 6.961E-9 4.803E-5 -19.4184087,14.9801811,4.4382276,-5.3641468,5.4100848,0.1392082 C01 [X(C11H17N1O2)] -3.6403835 -0.9206517 1.0949822 @ 0.000047424 -0.000058266 -0.000004386 0.000108740 0.000020774 -0.000006956 0.000112338 0.000060156 0.000018329 -0.000063653 0.000007165 -0.000046911 -0.000025876 -0.000046846 0.000068381 0.000050540 0.000011738 -0.000019807 -0.000049779 0.000003240 0.000031655 -0.000027446 -0.000099559 -0.000030927 -0.000043560 0.000086722 0.000090661 0.000005251 -0.000000382 -0.000024869 -0.000065867 0.000118387 -0.000034691 -0.000051594 0.000000824 -0.000045807 0.000103257 -0.000176604 -0.000037707 -0.000190118 0.000046051 0.000068276 0.000009984 0.000034573 0.000009982 -0.000007777 -0.000007669 0.000001800 0.000018800 -0.000005140 -0.000062467 -0.000026383 -0.000010882 0.000001107 -0.000006314 -0.000015841 0.000009179 -0.000007100 -0.000005071 0.000002940 0.000010030 0.000008314 -0.000010516 0.000003677 -0.000002259 -0.000004047 0.000024981 -0.000028484 -0.000026404 0.000012032 0.000005523 0.000003388 0.000007960 0.000003140 -0.000004972 0.000006401 -0.000007744 -0.000000757 0.000012148 0.000004502 0.000060631 0.000039169 0.000005871 0.000004478 0.000016919 -0.000009897 -0.000012727 -0.000025080 0.000040872 0.000019991 0.000000894 0.000016793 -0.000016846 178.12319999999994 AuxInfo=1/0/N:10,12,7,6,4,13,5,9,8,14,11,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,13.1/rA:31OO1NCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s3;s7;s1s8;s8;s9;s2s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000121734 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:10,12,7,6,4,13,5,9,8,14,11,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,13.1/rA:31OO1NCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s3;s7;s1s8;s8;s9;s2s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3595.inp" -scrdir="/scratch/" chk=000121734-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121734 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000211 0.000053 0.023559 0.010493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.9054535315 174 404 174 53 53 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 31 31 31 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 0 178.12319999999994 AuxInfo=1/0/N:10,12,7,6,4,13,5,9,8,14,11,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,13.1/rA:31OO1NCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s3;s7;s1s8;s8;s9;s2s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754005 0.000000 3.731209 4.183863 0.000000 5.720923 6.383711 2.535203 0.000000 4.995343 5.666521 1.485952 1.546878 0.000000 7.127685 7.900204 3.898550 1.545066 2.564092 0.000000 8.091539 8.825993 5.109765 2.575418 3.950191 1.546573 0.000000 2.459121 3.704870 1.413289 3.397665 2.537451 4.765166 5.880509 0.000000 4.183081 3.665928 1.388725 3.298485 2.465062 4.647839 5.751001 2.423083 0.000000 9.494587 10.302893 6.440737 3.953848 5.137322 2.573305 1.543664 7.235053 7.098840 0.000000 1.401437 2.434684 2.423125 4.596994 3.801582 6.049499 7.077756 1.395372 2.783650 8.494558 0.000000 2.979876 4.989252 2.514444 3.592455 2.921306 4.671453 5.743369 1.517150 3.795825 6.965011 2.555240 0.000000 3.709860 2.420962 2.426083 4.513441 3.756774 5.944196 6.950372 2.830052 1.378963 8.358414 2.457760 4.345931 0.000000 2.415927 1.277931 2.905965 5.154216 4.388935 6.655028 7.641256 2.538882 2.488919 9.094277 1.487440 3.941981 1.462744 0.000000 5.288795 6.272065 2.791256 1.108308 2.186395 2.184466 2.813668 3.199361 3.727687 4.251631 4.351540 3.135893 4.746921 5.100729 0.000000 5.968816 6.177046 2.764217 1.107888 2.175885 2.185577 2.810055 3.778599 3.059570 4.249365 4.757315 4.312675 4.187869 5.012683 1.773643 0.000000 5.768040 6.083214 2.103368 2.179523 1.106017 2.794314 4.232454 3.366450 2.569574 5.251158 4.494792 3.903032 3.931990 4.829483 3.096622 2.522510 0.000000 5.056190 6.175240 2.125597 2.188604 1.103390 2.800779 4.250269 2.690822 3.328163 5.265634 4.056446 2.534515 4.516096 4.915162 2.553627 3.094496 1.770897 0.000000 7.689507 8.209500 4.173510 2.184115 2.788662 1.110326 2.178839 5.252913 4.708588 2.797111 6.508912 5.335928 6.062259 6.957853 3.100990 2.545100 2.560221 3.113667 0.000000 7.176110 8.283549 4.195412 2.185948 2.802280 1.110366 2.179361 4.855687 5.171705 2.796954 6.220820 4.441212 6.464442 7.024176 2.542358 3.102933 3.134444 2.583202 1.776930 0.000000 7.795367 8.747913 5.243332 2.800610 4.242736 2.179263 1.108813 5.770923 6.008641 2.182257 6.923683 5.472699 7.105691 7.607526 2.582564 3.128079 4.771010 4.451699 3.093045 2.533714 0.000000 8.269715 8.678110 5.225305 2.798874 4.232779 2.178168 1.108632 6.108085 5.615221 2.182207 7.183157 6.219264 6.742334 7.546449 3.133601 2.576990 4.414234 4.777341 2.530959 3.092590 1.774293 0.000000 5.275882 4.582529 2.104425 3.270246 2.577934 4.399785 5.478611 3.384549 1.094106 6.728703 3.875658 4.618831 2.168897 3.492560 3.968437 2.852679 2.265222 3.560479 4.229938 5.054590 5.922298 5.236706 0.000000 10.222982 11.001588 7.301122 4.771275 6.078043 3.536220 2.201966 8.051040 7.911109 1.105077 9.258698 7.779049 9.113782 9.831799 4.938900 4.935156 6.238796 6.257577 3.812908 3.812946 2.528404 2.529076 7.544414 0.000000 9.562569 10.631148 6.660895 4.279282 5.299106 2.841026 2.198875 7.329636 7.487063 1.106383 8.650477 6.846675 8.769183 9.400358 4.475361 4.815208 5.479832 5.194043 3.161178 2.610966 2.549338 3.108963 7.208466 1.786363 0.000000 9.955846 10.573553 6.647163 4.278479 5.291869 2.840917 2.198520 7.600133 7.173496 1.106334 8.861203 7.461323 8.475755 9.350908 4.816640 4.474555 5.171117 5.478540 2.611048 3.160574 3.108774 2.548111 6.653383 1.786268 1.786103 0.000000 2.592764 5.020282 3.423171 4.467926 3.975445 5.558881 6.474152 2.176135 4.579972 7.711244 2.699935 1.104758 4.882436 4.173351 3.817132 5.124667 4.981654 3.620134 6.314369 5.309184 6.046709 6.944511 5.496005 8.445084 7.563975 8.304245 0.000000 3.903651 5.754378 2.735944 2.911940 2.658391 3.835512 4.784800 2.183805 4.078455 5.978230 3.376155 1.103507 4.840939 4.648587 2.296949 3.757208 3.728149 2.248942 4.637348 3.559494 4.439652 5.341201 4.736634 6.755778 5.837488 6.554257 1.757710 0.000000 3.522952 5.557012 2.980093 4.117919 3.176214 4.976896 6.197581 2.193662 4.261609 7.268340 3.180247 1.107183 4.877095 4.524823 3.850502 4.947506 3.985682 2.475518 5.519519 4.565626 6.027533 6.776789 5.004453 8.163224 7.029683 7.686738 1.783035 1.787854 0.000000 4.596552 2.684767 3.409985 5.288127 4.611516 6.658785 7.598219 3.923131 2.147071 8.983171 3.458003 5.438596 1.093218 2.194711 5.612626 4.794285 4.605299 5.446152 6.662008 7.276556 7.828615 7.261811 2.509872 9.704228 9.482305 9.017117 5.961791 5.908165 5.948140 0.000000 0.989482 3.735348 3.943331 5.718757 5.004734 7.015643 7.986270 2.546038 4.673857 9.321903 1.992415 2.518850 4.441391 3.281185 5.199116 6.135639 5.857533 4.862178 7.645764 6.918265 7.626558 8.291072 5.740786 10.060359 9.280297 9.837576 1.893186 3.467512 2.958562 5.405655 0.000000 C11H17NO2 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 0 178.12319999999994 AuxInfo=1/0/N:10,12,7,6,4,13,5,9,8,14,11,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,13.1/rA:31OO1NCCCCC3C3CC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s3;s3;s7;s1s8;s8;s9;s2s11s13;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5616481 0.2636691 0.2401174 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= 35325 LenC2= 6312 LenP2D= 20937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.09D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.343596685667 -633.335825979402 0.007770706264 -633.282933723042 0.052892256360 -633.279792424037 0.003141299006 -633.279893053035 -0.000100628998 -630.984892599693 2.295000453342 -633.379969508604 -2.395076908911 -633.641189225960 -0.261219717356 -633.711448938713 -0.070259712753 -633.722969621867 -0.011520683154 -633.724719581082 -0.001749959215 -633.724800335474 -0.000080754392 -633.724808868656 -0.000008533182 -633.724810871959 -0.000002003302 -633.724811060960 -0.000000189001 -633.724811065152 -0.000000004192 -633.724811066585 -0.000000001434 -633.724811066616 -0.000000000031 -633.724811066637 -0.000000000021 -633.724811067 19 6.305626899889e+02 -3.221954732327e+03 1.084761777740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699693. IVT= 112168 IEndB= 112168 NGot= 2818572288 MDV= 2702552196 LenX= 2702552196 LenY= 2702521479 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596644. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 4.61D+02 1.67D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 3.69D+02 3.70D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 8.20D-01 7.49D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 1.92D-04 1.14D-03. 47 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 2.56D-08 1.08D-05. 5 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 6.71D-12 2.39D-07. 1 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 1.42D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.765 6.994 131.823 18.783 0.621 90.463 366.936 23.633 236.402 75.825 4.230 160.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1123.100S 2017-08-27T23:08:13.000+02:00 -18.78950 -18.69836 -14.06910 -9.96342 -9.96230 -9.96203 -9.95286 -9.95028 -9.93052 -9.91846 -9.91245 -9.90669 -9.89699 -9.89370 -0.97058 -0.91249 -0.88997 -0.75532 -0.73441 -0.72277 -0.68405 -0.65728 -0.63062 -0.58516 -0.57195 -0.54122 -0.53497 -0.51225 -0.47779 -0.44729 -0.44224 -0.42580 -0.40986 -0.40296 -0.39622 -0.39195 -0.38726 -0.37339 -0.36192 -0.35645 -0.34331 -0.34065 -0.32186 -0.31889 -0.31562 -0.30712 -0.30120 -0.29576 -0.29336 -0.28562 -0.22105 -0.17024 -0.16121 -0.04769 -0.03293 0.01869 0.05361 0.06383 0.06697 0.07858 0.08214 0.09232 0.10124 0.10998 0.11819 0.11887 0.13179 0.13394 0.14037 0.14568 0.15048 0.15641 0.16365 0.16688 0.17302 0.17677 0.19202 0.20053 0.21001 0.21393 0.22570 0.22933 0.23565 0.24522 0.25586 0.25860 0.26431 0.26640 0.28850 0.29907 0.30209 0.30492 0.31443 0.32303 0.33564 0.34297 0.35774 0.36044 0.36547 0.36959 0.37939 0.39275 0.40389 0.41032 0.41623 0.43279 0.43337 0.44609 0.46250 0.48139 0.48390 0.49719 0.49872 0.51143 0.54435 0.57306 0.58355 0.59156 0.63159 0.64743 0.69073 0.71431 0.73251 0.75319 0.80440 0.82804 0.83440 0.83931 0.84510 0.87234 0.89935 0.91480 0.93591 0.95291 0.96751 0.97327 0.98043 0.98974 1.02445 1.03767 1.06133 1.06609 1.07057 1.08247 1.09041 1.12064 1.13202 1.13711 1.14644 1.15829 1.17635 1.21136 1.23029 1.27281 1.33109 1.35063 1.44403 1.50871 1.72945 1.73748 22.32234 22.47500 22.50703 22.55212 22.57478 22.60219 22.60342 22.64440 22.65590 22.67809 22.71843 31.48292 41.52368 41.60607 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.380153 -0.263347 -0.132829 -0.360777 -0.434420 -0.335937 -0.360017 0.230929 -0.168387 -0.691992 0.002544 -0.781156 -0.322802 0.140198 0.204741 0.221723 0.227219 0.235964 0.191321 0.190327 0.200390 0.202647 0.232327 0.221982 0.210644 0.211697 0.215270 0.251653 0.255505 0.247670 0.337066 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 O O N C C C C C C C C C C C -0.043086 -0.263347 -0.132829 0.065686 0.028763 0.045711 0.043019 0.230929 0.063940 -0.047669 0.002544 -0.058728 -0.075131 0.140198 0.00000 3.61835375e+00 1.02459935e+00 1.07549098e+00 1.87765443e+02 6.99430160e+00 1.31823490e+02 1.87830003e+01 6.21403165e-01 9.04629998e+01 -10.8787 0.0008 0.0008 0.0009 3.9135 12.6826 32.2526 36.3993 58.3187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7454 36.1913 58.1872 92.1771 99.8328 108.7441 125.7299 157.6758 174.0532 229.0887 249.0757 266.7411 305.0002 322.4729 336.6002 350.0434 392.7415 433.2513 471.2880 505.0711 518.9130 553.9572 566.8431 644.8651 729.2093 730.7573 759.2182 770.7754 814.4939 840.7341 854.1591 895.6451 928.4266 956.1062 986.4541 1004.8717 1034.5154 1039.7639 1048.8729 1074.6214 1105.5473 1116.5074 1156.0471 1200.1282 1203.8244 1208.5617 1243.6378 1249.8706 1262.6194 1285.5754 1291.2646 1313.8355 1339.1116 1352.4582 1358.5551 1391.0016 1391.4247 1406.6561 1456.9002 1465.3714 1467.1204 1469.3719 1476.6624 1477.8127 1485.1321 1490.7123 1507.4340 1546.3087 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