Gaussian 09 GINC-KIMIK2027 CBGUSER 000234793 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:11,12,15,13,14,7,8,9,6,5,4,10,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NC3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s4;s5s6;s4;s4;s1s2s3;s3;s3;s8;s9;s13s14;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6858.inp" -scrdir="/scratch/" chk=000234793.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000234793 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 5 10 10 10 11 12 6 8 9 7 16 17 7 18 19 13 20 14 21 22 23 24 25 26 27 15 28 15 29 30 1.4611 1.3912 1.2149 1.4021 1.4851 1.4824 1.4726 1.4045 1.406 1.4947 1.1102 1.1072 1.3372 1.0929 1.0929 1.3975 1.0883 1.3962 1.0885 1.1012 1.1031 1.1083 1.1027 1.1015 1.1077 1.398 1.0888 1.3993 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 10 11 6 6 8 1 1 1 7 7 16 4 4 7 5 5 6 4 4 13 4 4 14 1 1 2 3 3 3 22 22 23 3 3 3 25 25 26 8 8 15 9 9 15 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 11 12 12 8 9 9 7 16 17 16 17 17 7 18 18 6 19 19 13 20 20 14 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 15 29 29 14 30 30 116.1635 115.7982 118.9898 115.28 121.0446 119.4022 119.5505 108.0352 109.9369 102.0065 112.7498 113.0711 110.4527 123.3866 114.7593 121.8506 122.8187 114.5355 122.6454 120.0659 119.9333 119.9994 120.0578 119.9542 119.9857 122.6691 110.1784 126.8124 113.0863 108.7704 109.9498 109.0097 108.1688 107.7151 109.1825 113.1694 109.6053 108.8757 107.801 108.0638 120.2431 119.7997 119.9572 120.244 119.8428 119.9133 119.8374 120.1155 120.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 8 8 9 9 6 6 9 9 6 6 8 8 1 1 16 16 17 17 4 4 18 18 4 4 20 20 4 4 21 21 8 8 28 28 9 9 29 29 1 1 1 1 1 3 3 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 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 16 17 2 3 1 2 1 2 22 23 24 22 23 24 25 26 27 25 26 27 7 18 7 18 13 20 13 20 14 21 14 21 6 19 6 19 6 19 5 19 5 19 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 102.1758 -21.2406 -138.445 -0.4817 173.2372 161.9983 -24.6073 17.8938 -168.7118 -89.2902 149.4554 31.7289 56.1571 -65.0972 177.1762 -159.9049 78.664 -42.0314 55.812 -65.6191 173.6855 44.7054 -135.9717 -135.8978 43.4251 179.5658 0.004 0.1699 -179.392 -179.8336 0.7218 -0.4276 -179.8722 177.2531 -2.99 -61.0523 118.7046 65.1375 -115.1056 -179.79 0.4726 0.9338 -178.8035 0.1237 -179.8769 179.6852 -0.3153 0.3932 -179.6253 179.8376 -0.1808 -0.1607 179.8785 179.8399 -0.1209 -0.0983 179.8625 179.9201 -0.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6321 LenP2D= 20650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.04D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00173 0.00265 0.00626 0.00754 0.00843 0.01690 0.01759 0.01779 0.01975 0.02044 0.02060 0.02096 0.02103 0.02115 0.02117 0.02120 0.02123 0.02316 0.03204 0.06675 0.06850 0.07095 0.07219 0.07292 0.07364 0.07575 0.12015 0.14122 0.14901 0.15624 0.15948 0.15996 0.16000 0.16002 0.16005 0.16010 0.16022 0.16089 0.16182 0.16240 0.16748 0.21844 0.21995 0.22068 0.22197 0.22977 0.23469 0.23953 0.25061 0.25495 0.28630 0.29689 0.32303 0.32675 0.32758 0.32873 0.33296 0.33349 0.33399 0.33470 0.33554 0.33718 0.34425 0.34586 0.34738 0.34938 0.34958 0.34991 0.35044 0.35069 0.35578 0.36658 0.39071 0.41553 0.42005 0.45243 0.45253 0.45979 0.47203 0.48603 0.53620 0.60239 0.86080 RFO step: Lambda=-1.60553343D-08. 1 2 3 0.00161781 0.00000122 0.00000000 0.00000071 0.00000019 0.00000019 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 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 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 2.84273 2.67280 2.38721 2.60956 2.77799 2.77715 2.78914 2.69339 2.69055 2.84370 2.08478 2.08362 2.57868 2.07861 2.07556 2.66230 2.07066 2.66644 2.07309 2.09247 2.09307 2.07888 2.09406 2.09313 2.07411 2.67740 2.07117 2.67148 2.07061 2.07050 1.99403 2.07279 2.16540 2.04484 2.15253 2.06967 2.06098 1.93783 1.89118 1.78970 1.94639 1.96125 1.93056 2.22362 2.01672 2.04266 2.13680 2.03033 2.11574 2.10835 2.09177 2.08304 2.11491 2.07710 2.09116 2.15090 1.94501 2.18716 1.92871 1.93120 1.89867 1.89398 1.90549 1.90552 1.92953 1.92296 1.91548 1.88907 1.90185 1.90449 2.10168 2.09039 2.09111 2.09526 2.09237 2.09556 2.08518 2.09807 2.09993 1.50374 -0.63944 -2.68128 0.13009 -3.02682 -3.10528 0.02061 0.01678 -3.14051 -2.10963 2.07534 -0.01792 1.05015 -1.04807 -3.14133 -2.04074 2.15514 0.05764 1.08160 -1.00569 -3.10320 0.07331 -3.08983 -3.06998 0.05006 -3.13844 0.00910 0.00484 -3.13080 3.13788 0.00300 -0.00531 -3.14020 -1.89172 1.22289 0.21924 -2.94934 2.39840 -0.77017 -3.14052 0.02936 0.02290 -3.09041 -0.00179 -3.14026 3.13388 -0.00460 0.00271 -3.13902 3.13755 -0.00418 -0.00094 -3.14019 3.13753 -0.00172 0.00049 3.13973 -3.14097 -0.00172 0.00004 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00016 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00008 0.00008 -0.00016 0.00000 0.00001 0.00000 -0.00010 -0.00010 -0.00003 0.00009 0.00006 0.00006 -0.00002 0.00007 -0.00006 -0.00007 -0.00002 0.00009 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00011 -0.00003 -0.00008 0.00004 -0.00005 0.00007 -0.00003 -0.00004 0.00002 -0.00006 0.00002 0.00007 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00004 0.00041 0.00042 0.00041 -0.00081 -0.00074 -0.00031 -0.00024 0.00002 0.00009 0.00054 0.00059 0.00056 0.00023 0.00027 0.00024 -0.00113 -0.00106 -0.00109 -0.00079 -0.00072 -0.00075 0.00118 0.00103 0.00111 0.00096 -0.00002 0.00013 0.00005 0.00020 0.00001 0.00001 -0.00005 -0.00006 0.00101 0.00089 0.00088 0.00076 0.00108 0.00096 -0.00007 0.00006 0.00009 0.00022 0.00000 0.00005 -0.00016 -0.00010 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00010 -0.00004 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 0.00005 -0.00003 0.00004 -0.00001 -0.00005 0.00002 -0.00003 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00006 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00016 0.00017 0.00015 -0.00037 -0.00033 -0.00028 -0.00025 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00023 -0.00026 -0.00022 -0.00060 -0.00064 -0.00063 -0.00034 -0.00038 -0.00036 0.00006 0.00016 0.00001 0.00011 0.00002 -0.00002 0.00007 0.00004 -0.00005 0.00006 -0.00010 0.00000 -0.00029 -0.00019 -0.00031 -0.00021 -0.00034 -0.00024 0.00021 0.00011 0.00011 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00010 0.00006 0.00000 -0.00004 0.00004 0.00004 0.00002 0.00001 -0.00007 -0.00007 -0.00003 -0.00003 0.00025 -0.00018 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00011 -0.00002 0.00003 -0.00001 -0.00006 -0.00013 0.00000 0.00008 0.00001 0.00008 -0.00004 0.00014 -0.00010 -0.00007 -0.00002 0.00010 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00012 -0.00002 -0.00010 0.00003 0.00000 0.00004 -0.00003 -0.00002 -0.00002 -0.00008 0.00009 0.00004 -0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00057 0.00060 0.00056 -0.00117 -0.00107 -0.00060 -0.00049 0.00001 0.00011 0.00056 0.00058 0.00058 0.00000 0.00002 0.00002 -0.00173 -0.00170 -0.00171 -0.00113 -0.00111 -0.00111 0.00124 0.00119 0.00112 0.00107 0.00000 0.00012 0.00012 0.00024 -0.00004 0.00007 -0.00015 -0.00005 0.00072 0.00070 0.00057 0.00055 0.00075 0.00072 0.00015 0.00017 0.00020 0.00022 -0.00005 0.00003 -0.00017 -0.00009 0.00011 0.00007 0.00001 -0.00003 0.00000 0.00006 -0.00008 -0.00002 -0.00003 -0.00009 0.00000 -0.00005 2.84299 2.67262 2.38724 2.60955 2.77798 2.77714 2.78910 2.69338 2.69056 2.84367 2.08476 2.08362 2.57869 2.07860 2.07556 2.66231 2.07066 2.66641 2.07309 2.09250 2.09307 2.07887 2.09405 2.09315 2.07412 2.67739 2.07117 2.67148 2.07061 2.07050 1.99403 2.07287 2.16544 2.04473 2.15251 2.06970 2.06098 1.93777 1.89105 1.78970 1.94647 1.96126 1.93064 2.22358 2.01685 2.04257 2.13673 2.03030 2.11584 2.10836 2.09175 2.08307 2.11491 2.07708 2.09117 2.15102 1.94499 2.18706 1.92874 1.93120 1.89871 1.89395 1.90547 1.90550 1.92945 1.92305 1.91552 1.88904 1.90189 1.90443 2.10167 2.09039 2.09111 2.09526 2.09236 2.09557 2.08518 2.09804 2.09996 1.50431 -0.63884 -2.68072 0.12892 -3.02789 -3.10587 0.02012 0.01679 -3.14040 -2.10906 2.07592 -0.01734 1.05015 -1.04805 -3.14131 -2.04247 2.15344 0.05593 1.08047 -1.00680 -3.10431 0.07455 -3.08864 -3.06886 0.05113 -3.13845 0.00922 0.00496 -3.13056 3.13785 0.00306 -0.00547 -3.14025 -1.89100 1.22358 0.21981 -2.94879 2.39915 -0.76945 -3.14037 0.02953 0.02310 -3.09019 -0.00183 -3.14023 3.13371 -0.00468 0.00283 -3.13894 3.13756 -0.00421 -0.00094 -3.14014 3.13745 -0.00174 0.00045 3.13965 -3.14097 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.004872 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.054639e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 5 10 10 10 11 12 6 8 9 7 16 17 7 18 19 13 20 14 21 22 23 24 25 26 27 15 28 15 29 30 1.5043 1.4144 1.2633 1.3809 1.4701 1.4696 1.4759 1.4253 1.4238 1.5048 1.1032 1.1026 1.3646 1.1 1.0983 1.4088 1.0957 1.411 1.097 1.1073 1.1076 1.1001 1.1081 1.1076 1.0976 1.4168 1.096 1.4137 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 10 11 6 6 8 1 1 1 7 7 16 4 4 7 5 5 6 4 4 13 4 4 14 1 1 2 3 3 3 22 22 23 3 3 3 25 25 26 8 8 15 9 9 15 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 11 12 12 8 9 9 7 16 17 16 17 17 7 18 18 6 19 19 13 20 20 14 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 15 29 29 14 30 30 114.2498 118.7622 124.0683 117.1605 123.331 118.5833 118.0857 111.0297 108.3564 102.5421 111.52 112.3712 110.613 127.404 115.5493 117.0359 122.4295 116.3291 121.223 120.7998 119.8498 119.3496 121.1754 119.009 119.8144 123.2377 111.441 125.3149 110.507 110.6497 108.786 108.5171 109.1768 109.1785 110.5539 110.1776 109.7489 108.2356 108.9681 109.1192 120.4172 119.7707 119.8118 120.0494 119.884 120.0666 119.4719 120.2108 120.3172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 8 8 9 9 6 6 9 9 6 6 8 8 1 1 16 16 17 17 4 4 18 18 4 4 20 20 4 4 21 21 8 8 28 28 9 9 29 1 1 1 1 1 3 3 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 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 16 17 2 3 1 2 1 2 22 23 24 22 23 24 25 26 27 25 26 27 7 18 7 18 13 20 13 20 14 21 14 21 6 19 6 19 6 19 5 19 5 19 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 86.1581 -36.6372 -153.6258 7.4538 -173.4239 -177.9194 1.181 0.9614 -179.9382 -120.8726 118.908 -1.0267 60.1694 -60.0499 -179.9847 -116.9259 123.4807 3.3025 61.9714 -57.6221 -177.8002 4.2002 -177.0345 -175.8969 2.8684 -179.8196 0.5216 0.2771 -179.3817 179.7875 0.1718 -0.3045 -179.9202 -108.3877 70.0662 12.5616 -168.9845 137.4185 -44.1276 -179.9383 1.6821 1.3123 -177.0673 -0.1023 -179.9238 179.5582 -0.2633 0.1555 -179.8523 179.7682 -0.2396 -0.0541 -179.9198 179.7674 -0.0984 0.028 179.8936 -179.9642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:11,12,15,13,14,7,8,9,6,5,4,10,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NC3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s4;s5s6;s4;s4;s1s2s3;s3;s3;s8;s9;s13s14;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288270 0.000000 2.290679 2.341620 0.000000 4.853770 5.651783 6.789645 0.000000 1.461059 2.706704 3.636653 3.863377 0.000000 3.667390 4.527769 5.746896 1.472566 2.487654 0.000000 2.391836 3.499456 4.444784 2.474585 1.494653 1.337169 0.000000 5.215555 6.335968 7.051172 1.404488 4.513334 2.504836 3.063574 0.000000 5.981804 6.391935 7.827448 1.406035 4.894971 2.485626 3.621257 2.428453 0.000000 1.391243 1.214881 1.402109 5.641242 2.421324 4.515568 3.281057 6.098769 6.603219 0.000000 3.634099 2.842068 1.485109 7.706411 4.855415 6.775574 5.521147 7.983388 8.616996 2.446198 0.000000 2.631761 3.635193 1.482351 6.986347 4.088900 6.055492 4.721702 6.973115 8.181501 2.485538 2.506619 0.000000 6.549004 7.552975 8.263379 2.427404 5.889790 3.782731 4.419150 1.397505 2.798110 7.357989 9.094082 8.146343 0.000000 7.170005 7.596511 8.929689 2.427549 6.184436 3.769113 4.819448 2.798098 1.396236 7.776860 9.649537 9.195907 2.420534 0.000000 7.417198 8.115140 9.127458 2.805295 6.607278 4.277747 5.144957 2.423949 2.423953 8.111985 9.869424 9.183843 1.398013 1.399273 0.000000 2.115021 2.282146 3.848105 4.267077 1.110161 2.865795 2.179398 5.161576 5.042497 2.497314 4.876862 4.641125 6.489459 6.393480 7.018855 0.000000 2.008396 3.597132 4.197169 4.286248 1.107215 2.894426 2.181040 4.858286 5.368240 3.173059 5.550742 4.431700 6.254114 6.655838 7.035201 1.821379 0.000000 4.136395 4.854811 6.273197 2.170502 2.743699 1.092949 2.127205 3.346230 2.754450 4.970732 7.335789 6.686550 4.523780 4.106723 4.830177 2.853902 2.914329 0.000000 2.433904 3.597554 4.147915 2.754508 2.187516 2.135247 1.092947 2.917316 3.963373 3.200787 5.127578 4.251776 4.178523 4.960839 5.051988 2.944231 2.925998 3.112030 0.000000 4.696276 6.132445 6.506838 2.163869 4.203980 2.725618 2.872817 1.088280 3.415736 5.694330 7.524878 6.239589 2.158291 3.886362 3.409329 5.036764 4.449456 3.636860 2.550774 0.000000 6.104346 6.228301 7.923268 2.165633 4.902560 2.694003 3.854813 3.415814 1.088457 6.613731 8.671415 8.450030 3.886561 2.157151 3.409609 4.814677 5.391664 2.612418 4.389024 4.316745 0.000000 4.065496 3.383516 2.168110 7.638712 5.268900 6.891370 5.655847 7.788379 8.529973 2.995718 1.101192 2.795101 8.784336 9.441933 9.561184 5.387107 6.052806 7.578893 5.075815 7.341460 8.675720 0.000000 4.399684 3.762135 2.115794 8.724463 5.690213 7.749950 6.471552 8.964565 9.673947 3.310445 1.103076 2.797250 10.089971 10.719492 10.912986 5.723048 6.258822 8.275027 6.095420 8.441005 9.727127 1.794638 0.000000 3.926891 2.450178 2.134722 7.742774 4.912766 6.776811 5.621961 8.194319 8.511549 2.561198 1.108294 3.450043 9.305077 9.580785 9.946151 4.685651 5.687829 7.239771 5.366520 7.866583 8.436306 1.789428 1.785802 0.000000 3.633322 4.442330 2.118397 8.082459 5.085791 7.136617 5.805860 8.038282 9.283716 3.370422 2.731515 1.102736 9.194128 10.294541 10.257802 5.580402 5.333812 7.733463 5.351021 7.267704 9.543376 3.076575 2.568376 3.753396 0.000000 3.028951 4.049093 2.166951 6.719533 4.400272 5.994643 4.685743 6.536262 7.920820 2.962596 2.865034 1.101545 7.596665 8.809561 8.669174 5.049728 4.853107 6.769997 3.988020 5.782841 8.302601 2.715788 3.295266 3.843768 1.793150 0.000000 2.253652 3.876296 2.127541 6.615042 3.608402 5.615090 4.326177 6.589579 7.880304 2.666625 3.445190 1.107749 7.824939 8.933433 8.912624 4.312662 3.706189 6.175338 3.996880 5.791702 8.166283 3.828769 3.750437 4.255326 1.786063 1.788083 0.000000 7.064082 8.222163 8.676008 3.412950 6.565342 4.658948 5.124849 2.156552 3.886859 7.905380 9.500555 8.390310 1.088753 3.407551 2.158691 7.269600 6.881367 5.450101 4.731328 2.482718 4.975312 9.118786 10.453717 9.816172 9.388766 7.746734 8.071029 0.000000 8.066064 8.292654 9.779826 3.413755 7.031461 4.640138 5.731311 3.886980 2.155980 8.588820 10.428925 10.137763 3.407176 1.088885 2.159465 7.117142 7.523122 4.828458 5.924863 4.975246 2.482083 10.220004 11.513713 10.276104 11.238157 9.767467 9.909292 4.306737 0.000000 8.452598 9.123318 10.098058 3.893119 7.683196 5.365558 6.212493 3.409612 3.408949 9.122064 10.787729 10.117081 2.159606 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85939 0.94323 0.88853 1.08031 1.19452 1.17312 0.27936 0.39765 0.35739 1.13243 0.85927 0.96904 0.83254 1.22781 1.06219 1.13092 0.41603 0.25680 0.36865 1.15927 0.83106 0.82696 0.70725 1.03098 0.98072 1.04089 0.22461 0.12423 0.22359 1.17436 0.81394 0.76074 0.39242 0.88519 0.92306 0.80301 -0.04277 -0.22355 0.09832 1.17437 0.81413 0.74734 0.64738 0.77740 0.88294 0.94809 0.05351 0.13636 0.17691 1.17435 0.81402 0.75197 0.51402 0.92298 0.88899 0.82102 0.03813 0.18058 0.20787 1.17442 0.81405 0.76139 0.46761 0.91506 0.87547 0.81458 -0.00636 0.16298 0.18620 1.17437 0.81401 0.75336 0.53770 0.89398 0.91974 0.81329 0.17033 0.10927 0.22741 1.17436 0.81404 0.75278 0.53837 0.88217 0.93894 0.80707 0.10154 0.20944 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-149.2888 -4.1628 -1105.7164 -1134.0276 -188.2697 -2.7521 -22.0899 25.1209 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 0 190.13389999999993 AuxInfo=1/0/N:11,12,15,13,14,7,8,9,6,5,4,10,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NC3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s4;s5s6;s4;s4;s1s2s3;s3;s3;s8;s9;s13s14;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356897 0.000000 2.309838 2.349380 0.000000 4.773019 4.680050 6.016551 0.000000 1.504309 2.747243 3.670491 3.921670 0.000000 3.467984 3.446235 4.914005 1.475947 2.515738 0.000000 2.480345 3.358722 4.339022 2.547017 1.504821 1.364581 0.000000 5.357998 5.735448 6.678362 1.425283 4.593920 2.553751 3.090964 0.000000 5.822325 5.192487 6.785852 1.423778 4.996743 2.493262 3.789201 2.443218 0.000000 1.414386 1.263256 1.380920 4.981722 2.451769 3.735071 3.207022 5.784305 5.762247 0.000000 3.684060 2.830396 1.470052 6.781052 4.902676 5.789395 5.482779 7.555977 7.308498 2.453892 0.000000 2.723072 3.696633 1.469605 6.758766 4.221185 5.716135 4.876110 7.163054 7.708187 2.518005 2.508618 0.000000 6.725061 6.959188 7.889589 2.464257 5.997574 3.836329 4.496330 1.408830 2.817343 7.066679 8.659962 8.368615 0.000000 7.104121 6.522166 7.983778 2.469425 6.315310 3.801075 5.006388 2.825671 1.411020 7.051925 8.447498 8.842722 2.444739 0.000000 7.498855 7.305743 8.482177 2.855957 6.743745 4.330990 5.297449 2.452213 2.446875 7.628883 9.069834 9.143979 1.416818 1.413685 0.000000 2.127283 2.371700 3.900817 4.127031 1.103219 2.654940 2.167844 5.066210 4.951253 2.551502 4.917910 4.731595 6.426449 6.339950 6.977640 0.000000 2.049162 3.720707 4.341379 4.650421 1.102606 3.339358 2.177900 5.127902 5.811286 3.272992 5.671708 4.614324 6.528407 7.081657 7.394195 1.813648 0.000000 3.618883 2.948532 4.851025 2.188304 2.687399 1.099951 2.106301 3.497906 2.644720 3.586653 5.550041 5.875613 4.652265 4.054341 4.881631 2.366834 3.609562 0.000000 2.899662 4.230466 4.745911 2.840221 2.221927 2.149945 1.098339 2.843081 4.235344 3.829116 5.982219 4.984672 4.212609 5.257901 5.254595 3.122447 2.526593 3.099043 0.000000 4.971880 5.799733 6.456180 2.187861 4.270794 2.796016 2.813842 1.095745 3.441395 5.623799 7.489805 6.736806 2.167654 3.921329 3.439710 4.946405 4.631986 3.872948 2.203054 0.000000 5.811215 4.783385 6.633736 2.178423 4.997427 2.683133 4.045806 3.437216 1.097031 5.564405 7.019227 7.716498 3.914370 2.175706 3.439707 4.719431 5.883960 2.363027 4.722709 4.349530 0.000000 4.327157 3.595094 2.127821 6.948465 5.556925 6.146428 5.902303 7.606115 7.438538 3.192508 1.107287 2.798402 8.596666 8.451174 8.989308 5.690976 6.358482 6.016404 6.279379 7.557900 7.235555 0.000000 4.302090 3.586654 2.129844 7.809406 5.580547 6.740870 6.348430 8.593702 8.349660 3.182589 1.107602 2.799868 9.730557 9.518226 10.159109 5.545231 6.229693 6.455447 6.847691 8.481055 8.015652 1.797740 0.000000 3.891462 2.335523 2.100679 6.439745 4.849479 5.460366 5.383322 7.379572 6.789894 2.494603 1.100095 3.426937 8.453982 7.946982 8.714771 4.648797 5.729402 5.039437 6.045630 7.457984 6.362958 1.799045 1.799321 0.000000 3.448894 4.327124 2.128659 7.780357 4.938749 6.662447 5.788849 8.224473 8.712895 3.223145 2.812706 1.108129 9.453417 9.884195 10.224954 5.350464 5.206087 6.738970 5.933894 7.779347 8.656571 3.211180 2.650224 3.790071 0.000000 3.525858 4.348882 2.123569 6.958010 4.962339 6.104082 5.348131 7.233839 7.878140 3.254749 2.774773 1.107635 8.325730 8.894100 9.101112 5.543258 5.415754 6.356134 5.326377 6.814605 7.968530 2.606795 3.155463 3.763061 1.795264 0.000000 2.220037 3.879965 2.110561 6.394472 3.638728 5.331398 4.299967 6.678856 7.488360 2.617139 3.433063 1.097574 7.931367 8.627314 8.829059 4.336454 3.845142 5.631265 4.265933 6.125031 7.595006 3.773866 3.794618 4.208703 1.795351 1.796635 0.000000 7.342498 7.814740 8.534751 3.454119 6.672579 4.722785 5.174207 2.172424 3.913351 7.793316 9.364531 8.857682 1.096013 3.438134 2.180052 7.217990 7.094144 5.623401 4.684818 2.490105 5.010380 9.243326 10.425936 9.254284 9.944527 8.743061 8.357719 0.000000 7.947079 7.107666 8.683617 3.458127 7.170639 4.668169 5.945226 3.921382 2.175371 7.764230 9.007175 9.636648 3.440084 1.095720 2.179732 7.076278 7.978214 4.725248 6.285494 5.017046 2.502398 8.996003 10.065608 8.411952 10.657804 9.682049 9.499800 4.346705 0.000000 8.566833 8.353815 9.486474 3.951614 7.832628 5.426587 6.376835 3.444304 3.441420 8.679794 10.025900 10.123630 2.184050 2.182366 1.095660 8.072325 8.465955 5.955792 6.279033 4.341750 4.346578 9.880494 11.124055 9.670465 11.214254 10.017788 9.822917 2.513025 2.515724 0.000000 1.2369459 0.2259666 0.2186127 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6422 LenP2D= 21010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.96D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.284909747917 -670.276580041865 0.008329706053 -670.469189902897 -0.192609861032 -670.479488949282 -0.010299046385 -670.570441168228 -0.090952218947 -670.573743010265 -0.003301842037 -670.573998229961 -0.000255219696 -670.574061082600 -0.000062852638 -670.574063592862 -0.000002510263 -670.574075322954 -0.000011730092 -670.574075225814 0.000000097139 -670.574075570614 -0.000000344799 -670.574075634396 -0.000000063782 -670.574075641961 -0.000000007565 -670.574075642449 -0.000000000488 -670.574075642491 -0.000000000042 -670.574075642490 0.000000000001 -670.574075642 17 6.678456290316e+02 -3.371746946808e+03 1.129186301065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10003675e-01 -8.71338995e-01 1.80184628e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.002599238 -0.011400910 0.007795639 -0.004582278 0.052952625 -0.037382631 -0.011901493 -0.008984105 -0.015295978 0.007926197 0.005249218 0.005457065 0.005317277 0.001896964 0.009616484 -0.018963644 0.003186191 -0.002984344 0.011834311 -0.001823562 0.003871066 0.002808822 -0.006348140 -0.000232658 -0.002474270 0.004988872 0.001396041 0.022608346 -0.041789443 0.029953682 0.007369252 0.011152963 0.006648352 0.004252987 0.004620177 0.013011860 -0.000682428 -0.010536598 -0.000216726 -0.006451463 0.007248701 -0.004910122 -0.008952678 -0.003299281 -0.004867702 -0.000683414 -0.002698468 0.001085352 -0.004437178 0.004396778 -0.000986501 0.004095164 0.005550354 0.001574313 -0.002623148 -0.002125327 -0.002469409 0.003182611 -0.002289834 0.003336620 0.001683145 0.005030333 0.000329691 -0.003313683 -0.004315288 -0.001684364 0.000754211 -0.001461812 -0.000407342 -0.002059547 -0.003832954 0.003448627 0.001600810 -0.000088972 -0.001692551 -0.002265467 -0.001874587 -0.004576210 0.002457800 0.000266651 -0.005590557 -0.001327735 -0.004849134 0.000239932 -0.003079332 0.003002700 -0.002345048 -0.004692411 -0.001824110 -0.002122580 0.052952625 0.010571896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.593351176266 -670.593365979381 -0.000014803115 -670.593365984322 -0.000000004941 -670.593366007429 -0.000000023107 -670.593366025109 -0.000000017680 -670.593366025892 -0.000000000783 -670.593366025942 -0.000000000050 -670.593366025946 -0.000000000004 -670.593366026 8 6.672353218537e+02 -3.385648387087e+03 1.136634553001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787668 -18.730708 -14.032204 -10.030687 -9.949273 -9.925475 -9.923102 -9.917338 -9.908141 -9.908061 -9.907770 -9.906967 -9.906573 -9.905595 -9.903627 -0.990567 -0.908965 -0.856114 -0.779533 -0.726184 -0.683798 -0.675253 -0.656276 -0.642519 -0.605536 -0.554988 -0.541650 -0.503120 -0.489127 -0.475347 -0.458012 -0.429125 -0.425726 -0.416475 -0.410202 -0.396223 -0.381776 -0.377011 -0.371816 -0.366940 -0.357197 -0.349660 -0.344343 -0.339529 -0.332485 -0.324833 -0.306329 -0.297158 -0.288673 -0.266153 -0.238602 -0.227295 -0.215837 -0.202731 -0.197162 -0.071665 -0.037674 0.005270 0.008673 0.066884 0.086007 0.091993 0.102917 0.104601 0.108144 0.110122 0.117921 0.125903 0.132917 0.139618 0.143404 0.155320 0.162758 0.167238 0.173639 0.173830 0.183064 0.185702 0.208670 0.209684 0.215968 0.220590 0.226739 0.238935 0.246488 0.257070 0.268442 0.272374 0.277370 0.281972 0.290531 0.297419 0.307033 0.309976 0.317419 0.326616 0.328805 0.340311 0.353967 0.357116 0.361448 0.371242 0.377080 0.387187 0.394565 0.397761 0.408749 0.417633 0.418974 0.429835 0.433626 0.451173 0.461361 0.465602 0.480683 0.494708 0.513386 0.529414 0.555564 0.560422 0.579087 0.611060 0.625330 0.636384 0.649832 0.662625 0.675439 0.699390 0.720549 0.734256 0.777239 0.793870 0.819906 0.849075 0.861045 0.869213 0.891268 0.910170 0.924665 0.928415 0.948843 0.959662 0.974941 0.980320 1.022362 1.036615 1.047476 1.066119 1.090930 1.105832 1.115200 1.127598 1.139167 1.168085 1.206206 1.226786 1.248983 1.282627 1.296393 1.345493 1.394375 1.421791 1.481940 1.689137 1.754249 22.288130 22.365278 22.481171 22.528848 22.545382 22.553795 22.577289 22.604544 22.651139 22.686357 22.741008 22.775951 31.486168 41.528021 41.561411 29.116430 29.117805 22.047265 15.959987 15.958650 15.957829 15.957656 15.955179 15.955640 15.954529 15.956085 15.955834 15.954803 15.954877 15.955470 2.395958 2.740843 2.036215 1.490737 1.564055 1.610140 1.605801 1.501457 1.681615 1.654834 1.466560 1.521872 1.503516 1.462894 1.310488 1.240681 1.178829 1.454509 1.280777 1.413692 1.255406 1.805599 1.317423 1.360310 1.367896 1.026598 1.591077 1.424873 1.282059 0.947337 1.354369 1.482438 1.452898 1.849338 1.140836 2.313791 1.132885 2.384818 1.639697 1.614503 1.430764 1.374575 2.233294 1.748993 1.893598 1.412940 1.259751 1.224730 1.385630 1.310522 1.561202 1.597659 1.200468 1.150389 1.216998 1.332716 1.272232 1.290489 1.103424 0.960416 1.159960 1.178074 1.308608 1.454754 1.449759 1.568957 1.163131 1.426041 1.948611 1.173002 1.464267 1.297573 1.340309 1.394140 1.311319 1.404211 1.812639 1.381391 1.445656 1.302394 1.804887 1.558907 1.702123 1.838553 1.743443 1.624199 1.595995 1.600628 1.716466 1.728963 1.929642 2.004194 2.120796 2.329511 1.612733 2.234889 2.081820 2.044281 2.047523 2.037781 1.773101 1.976526 2.782052 2.248028 1.975039 2.613165 2.312117 2.415851 3.027267 2.484429 2.024450 2.464113 2.371910 2.292848 2.729170 2.612763 2.432487 2.780179 2.718487 2.872837 2.910999 2.776085 2.953512 2.858644 2.986230 2.934180 2.867221 2.970082 2.941912 2.543623 2.924513 2.895419 2.734624 2.725102 2.614494 2.676012 2.645924 2.674171 2.628128 2.731957 2.699202 2.961128 2.734911 2.861507 2.882656 3.548454 3.067819 2.891671 5.204181 5.151061 57.409380 57.394860 57.404411 57.394840 57.404159 57.405515 57.395992 57.394616 57.391802 57.396873 57.396005 57.379068 80.073171 105.846928 105.844326 6.672353218537D+02 PT3464.400S 2017-12-18T06:42:35.000+01:00 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 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 -0.305810 -0.255670 -0.149553 0.415298 -0.358450 -0.313924 -0.165391 -0.413444 -0.405360 0.300889 -0.622092 -0.619329 -0.231847 -0.227326 -0.244094 0.255902 0.229914 0.230694 0.259810 0.249750 0.243529 0.222244 0.230014 0.270374 0.220740 0.222571 0.270034 0.228646 0.229509 0.232372 0.00000 -9.92547 -9.92310 -9.91734 -9.90814 -9.90806 -9.90777 -9.90697 -9.90657 -9.90559 -9.90363 -0.99057 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85931 0.94890 0.89562 1.11811 1.21716 1.07660 0.35217 0.43242 0.27578 1.13250 0.85922 0.96903 0.85927 1.15536 1.03807 1.19380 0.40949 0.28548 0.41815 1.15912 0.83124 0.81678 0.67200 1.07062 1.01162 1.01209 0.24793 0.15467 0.16674 1.17439 0.81396 0.76025 0.40722 0.87678 0.88237 0.83711 -0.04806 -0.20060 0.01471 1.17443 0.81410 0.74595 0.66841 0.76404 0.91308 0.90834 0.06458 0.16020 0.17199 1.17445 0.81395 0.76196 0.52258 0.87360 0.90742 0.81285 0.07416 0.18971 0.15650 1.17440 0.81409 0.75206 0.49097 0.86075 0.90194 0.83236 0.06939 0.12735 0.15300 1.17438 0.81403 0.75174 0.55803 0.88227 0.88334 0.84539 0.12329 0.14567 0.21270 1.17440 0.81404 0.75402 0.55425 0.88430 0.89247 0.82914 0.13705 0.19535 0.16173 1.17452 0.81443 0.79783 0.12927 0.82366 0.84226 0.80103 0.08093 0.08672 0.09012 1.17425 0.81439 0.73281 0.69790 0.92298 0.96065 0.80536 0.18474 0.20991 0.10795 1.17425 0.81442 0.73359 0.69954 0.93835 0.80913 0.94256 0.19785 0.11119 0.19739 1.17442 0.81412 0.75537 0.52384 0.88051 0.89432 0.82895 0.07637 0.16367 0.12000 1.17441 0.81414 0.75496 0.52816 0.87957 0.88533 0.84048 0.06847 0.08657 0.20159 1.17443 0.81417 0.75648 0.52844 0.89349 0.87533 0.83036 0.17178 0.04698 0.15025 0.50853 0.25238 0.51429 0.27019 0.51288 0.24551 0.51691 0.25822 0.51760 0.25838 0.51555 0.25011 0.51098 0.26576 0.51096 0.26729 0.50463 0.21883 0.51088 0.26727 0.51104 0.26837 0.50691 0.21448 0.51614 0.25918 0.51609 0.25680 0.51580 0.25506 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 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 -0.308467 -0.320388 -0.142817 0.481856 -0.385116 -0.287177 -0.176309 -0.390834 -0.396762 0.359236 -0.610937 -0.618276 -0.231579 -0.233692 -0.241705 0.239082 0.215518 0.241606 0.224872 0.224019 0.234341 0.223259 0.221750 0.276545 0.221849 0.220590 0.278610 0.224680 0.227114 0.229134 0.00000 2.49482845e-01 -8.64629678e-01 -1.59790829e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6341 -2.1977 -0.0041 2.2873 -73.2819 -86.1044 -85.2854 -5.2308 0.7436 -1.9208 8.2753 -4.5472 -3.7281 -5.2308 0.7436 -1.9208 22.0906 10.1565 -19.2143 -16.2027 -36.0388 -52.3844 -0.8191 9.7503 -5.9605 14.8010 -4985.2329 -554.7435 -751.8181 77.4648 -126.4311 69.2784 20.2828 -189.3632 23.6824 -969.3707 -1013.8600 -213.3013 -15.9644 -57.5794 19.3776 0 -670.593366 5.837E-9 1.408E-5 6.1524849,-3.380709,-2.7717759,-3.8889458,0.5528548,-1.4280465 C01 [X(C12H15N1O2)] 0.2494828 -0.8646297 -0.0015979 @ 0.000032196 -0.000025445 -0.000065642 -0.000000713 0.000006210 -0.000016752 -0.000017699 0.000020692 0.000009369 0.000010788 -0.000008832 0.000006907 -0.000030854 0.000028765 0.000021699 -0.000015373 0.000010361 -0.000014290 -0.000007403 -0.000013780 -0.000003240 -0.000000581 0.000004906 -0.000004377 -0.000020060 0.000002341 -0.000007941 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AuxInfo=1/0/N:11,12,15,13,14,7,8,9,6,5,4,10,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NC3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s4;s5s6;s4;s4;s1s2s3;s3;s3;s8;s9;s13s14;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000234793 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:11,12,15,13,14,7,8,9,6,5,4,10,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NC3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s4;s5s6;s4;s4;s1s2s3;s3;s3;s8;s9;s13s14;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12094.inp" -scrdir="/scratch/" chk=000234793-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 000234793 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 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 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 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 (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| 0.000188 0.000048 0.082488 0.031619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.836786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.1851600466 180 420 180 55 55 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 30 30 30 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 0 190.13389999999993 AuxInfo=1/0/N:11,12,15,13,14,7,8,9,6,5,4,10,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NC3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s4;s5s6;s4;s4;s1s2s3;s3;s3;s8;s9;s13s14;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356897 0.000000 2.309838 2.349380 0.000000 4.773019 4.680049 6.016551 0.000000 1.504309 2.747243 3.670491 3.921670 0.000000 3.467984 3.446235 4.914005 1.475947 2.515738 0.000000 2.480345 3.358722 4.339022 2.547017 1.504821 1.364580 0.000000 5.357998 5.735448 6.678362 1.425283 4.593920 2.553751 3.090963 0.000000 5.822324 5.192487 6.785852 1.423778 4.996743 2.493261 3.789200 2.443219 0.000000 1.414386 1.263256 1.380919 4.981722 2.451769 3.735071 3.207022 5.784304 5.762246 0.000000 3.684061 2.830396 1.470052 6.781052 4.902676 5.789396 5.482779 7.555977 7.308499 2.453893 0.000000 2.723071 3.696632 1.469605 6.758766 4.221184 5.716134 4.876110 7.163054 7.708187 2.518004 2.508619 0.000000 6.725061 6.959188 7.889589 2.464257 5.997574 3.836329 4.496330 1.408830 2.817343 7.066679 8.659963 8.368615 0.000000 7.104121 6.522166 7.983778 2.469425 6.315310 3.801074 5.006387 2.825671 1.411021 7.051925 8.447499 8.842721 2.444739 0.000000 7.498855 7.305743 8.482177 2.855957 6.743745 4.330990 5.297448 2.452214 2.446875 7.628883 9.069834 9.143979 1.416818 1.413685 0.000000 2.127283 2.371700 3.900817 4.127031 1.103219 2.654940 2.167844 5.066210 4.951252 2.551502 4.917911 4.731595 6.426449 6.339950 6.977640 0.000000 2.049161 3.720707 4.341379 4.650421 1.102605 3.339357 2.177900 5.127901 5.811285 3.272992 5.671709 4.614323 6.528407 7.081656 7.394194 1.813648 0.000000 3.618883 2.948532 4.851025 2.188304 2.687399 1.099950 2.106300 3.497905 2.644719 3.586653 5.550042 5.875613 4.652264 4.054340 4.881631 2.366834 3.609562 0.000000 2.899661 4.230466 4.745911 2.840221 2.221926 2.149945 1.098339 2.843081 4.235344 3.829116 5.982220 4.984671 4.212609 5.257901 5.254596 3.122447 2.526592 3.099043 0.000000 4.971880 5.799733 6.456181 2.187861 4.270794 2.796016 2.813842 1.095744 3.441394 5.623799 7.489806 6.736806 2.167654 3.921329 3.439710 4.946405 4.631985 3.872948 2.203054 0.000000 5.811215 4.783386 6.633736 2.178424 4.997428 2.683134 4.045805 3.437216 1.097031 5.564406 7.019227 7.716498 3.914370 2.175706 3.439707 4.719432 5.883960 2.363027 4.722710 4.349530 0.000000 4.327158 3.595095 2.127821 6.948466 5.556926 6.146429 5.902304 7.606116 7.438538 3.192509 1.107287 2.798403 8.596667 8.451174 8.989308 5.690977 6.358482 6.016404 6.279379 7.557901 7.235556 0.000000 4.302090 3.586654 2.129844 7.809406 5.580547 6.740870 6.348430 8.593702 8.349660 3.182589 1.107602 2.799868 9.730557 9.518226 10.159109 5.545232 6.229693 6.455447 6.847690 8.481056 8.015652 1.797740 0.000000 3.891462 2.335522 2.100678 6.439744 4.849478 5.460366 5.383321 7.379571 6.789893 2.494602 1.100096 3.426937 8.453982 7.946982 8.714770 4.648797 5.729401 5.039437 6.045629 7.457984 6.362958 1.799045 1.799321 0.000000 3.448895 4.327124 2.128660 7.780357 4.938749 6.662447 5.788849 8.224473 8.712895 3.223145 2.812707 1.108129 9.453417 9.884195 10.224954 5.350464 5.206086 6.738970 5.933894 7.779348 8.656571 3.211181 2.650224 3.790071 0.000000 3.525858 4.348882 2.123569 6.958011 4.962339 6.104082 5.348132 7.233839 7.878141 3.254749 2.774774 1.107635 8.325730 8.894101 9.101113 5.543259 5.415755 6.356135 5.326377 6.814606 7.968531 2.606795 3.155463 3.763061 1.795265 0.000000 2.220037 3.879964 2.110561 6.394472 3.638728 5.331397 4.299967 6.678855 7.488359 2.617139 3.433063 1.097574 7.931366 8.627314 8.829059 4.336454 3.845142 5.631265 4.265932 6.125031 7.595006 3.773866 3.794618 4.208703 1.795351 1.796636 0.000000 7.342498 7.814740 8.534751 3.454119 6.672579 4.722785 5.174207 2.172424 3.913351 7.793316 9.364532 8.857681 1.096013 3.438134 2.180052 7.217990 7.094143 5.623401 4.684818 2.490105 5.010380 9.243327 10.425935 9.254283 9.944527 8.743061 8.357719 0.000000 7.947080 7.107666 8.683617 3.458128 7.170640 4.668170 5.945226 3.921383 2.175372 7.764231 9.007176 9.636648 3.440085 1.095721 2.179732 7.076279 7.978214 4.725248 6.285495 5.017047 2.502398 8.996004 10.065608 8.411952 10.657804 9.682050 9.499800 4.346705 0.000000 8.566834 8.353815 9.486474 3.951614 7.832628 5.426587 6.376835 3.444304 3.441421 8.679793 10.025901 10.123630 2.184050 2.182367 1.095660 8.072325 8.465955 5.955792 6.279034 4.341750 4.346578 9.880495 11.124055 9.670465 11.214254 10.017789 9.822916 2.513025 2.515725 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:11,12,15,13,14,7,8,9,6,5,4,10,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:30OO1NC3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s4;s5s6;s4;s4;s1s2s3;s3;s3;s8;s9;s13s14;s5;s5;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2369460 0.2259666 0.2186127 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= 7260 NPrTT= 36945 LenC2= 6422 LenP2D= 21010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.96D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.315449383950 -670.252236367007 0.063213016943 -670.482450831145 -0.230214464138 -670.456150355020 0.026300476125 -670.552206692834 -0.096056337813 -670.592321484478 -0.040114791645 -670.592856865373 -0.000535380895 -670.593221404989 -0.000364539615 -670.593238829600 -0.000017424611 -670.593338594140 -0.000099764541 -670.593334362459 0.000004231682 -670.593339135670 -0.000004773211 -670.593339257614 -0.000000121945 -670.593339290243 -0.000000032629 -670.593339293022 -0.000000002779 -670.593339293097 -0.000000000075 -670.593339293124 -0.000000000028 -670.593339293 17 6.672354111198e+02 -3.385648549264e+03 1.136634638804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663871. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 4.29D+02 1.32D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 9.39D+01 1.90D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 3.62D-01 7.19D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 8.38D-05 7.16D-04. 57 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 1.49D-08 1.25D-05. 4 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 1.17D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 3.99D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.434 24.704 127.910 8.002 -14.046 115.642 344.640 81.187 250.034 15.092 -53.126 217.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.200S 2017-12-18T06:48:21.000+01:00 -18.78766 -18.73072 -14.03222 -10.03069 -9.94926 -9.92549 -9.92310 -9.91733 -9.90814 -9.90805 -9.90776 -9.90696 -9.90657 -9.90559 -9.90361 -0.99057 -0.90897 -0.85612 -0.77953 -0.72618 -0.68379 -0.67525 -0.65628 -0.64252 -0.60553 -0.55498 -0.54165 -0.50312 -0.48913 -0.47535 -0.45801 -0.42913 -0.42573 -0.41647 -0.41020 -0.39622 -0.38177 -0.37701 -0.37181 -0.36694 -0.35720 -0.34967 -0.34435 -0.33953 -0.33248 -0.32483 -0.30632 -0.29715 -0.28867 -0.26614 -0.23860 -0.22729 -0.21584 -0.20273 -0.19716 -0.07165 -0.03768 0.00526 0.00868 0.06688 0.08601 0.09199 0.10292 0.10460 0.10814 0.11012 0.11791 0.12589 0.13293 0.13961 0.14339 0.15531 0.16276 0.16724 0.17369 0.17384 0.18307 0.18572 0.20868 0.20969 0.21597 0.22059 0.22675 0.23895 0.24648 0.25706 0.26845 0.27240 0.27741 0.28194 0.29052 0.29744 0.30704 0.30996 0.31741 0.32661 0.32880 0.34031 0.35393 0.35712 0.36147 0.37124 0.37707 0.38722 0.39457 0.39779 0.40874 0.41766 0.41899 0.42985 0.43363 0.45121 0.46137 0.46559 0.48067 0.49473 0.51339 0.52943 0.55557 0.56050 0.57910 0.61106 0.62534 0.63639 0.64981 0.66265 0.67542 0.69942 0.72049 0.73426 0.77722 0.79384 0.81992 0.84902 0.86109 0.86919 0.89126 0.91017 0.92467 0.92842 0.94884 0.95966 0.97493 0.98033 1.02235 1.03662 1.04746 1.06614 1.09091 1.10583 1.11523 1.12760 1.13915 1.16808 1.20622 1.22679 1.24898 1.28262 1.29638 1.34549 1.39440 1.42179 1.48195 1.68915 1.75425 22.28814 22.36527 22.48118 22.52884 22.54538 22.55380 22.57728 22.60455 22.65115 22.68636 22.74102 22.77596 31.48615 41.52802 41.56140 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 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 -0.308478 -0.320388 -0.142969 0.481830 -0.385060 -0.287289 -0.176171 -0.390839 -0.396852 0.359283 -0.610635 -0.618420 -0.231612 -0.233742 -0.241631 0.239045 0.215489 0.241621 0.224900 0.224026 0.234370 0.223218 0.221696 0.276472 0.221901 0.220645 0.278652 0.224700 0.227139 0.229099 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 O O N C C C C C C C C C C C C -0.308478 -0.320388 -0.142969 0.481830 0.069474 -0.045668 0.048729 -0.166813 -0.162482 0.359283 0.110751 0.102779 -0.006912 -0.006603 -0.012532 0.00000 -2.78448604e-01 -2.12346404e-01 8.29155358e-01 2.09434017e+02 2.47035167e+01 1.27909880e+02 8.00178971e+00 -1.40460539e+01 1.15641547e+02 -14.2753 -3.2798 0.0005 0.0007 0.0007 7.2853 21.7294 28.3989 37.3861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6514 28.3440 37.1897 83.3963 95.6964 113.2685 120.7981 126.5386 140.1992 207.7288 241.0692 264.6749 304.4832 334.7301 371.3422 392.8132 404.0138 443.9834 490.2467 556.4401 577.5501 609.5585 615.3857 690.8419 697.3055 751.0089 766.5563 815.4974 843.3249 853.6477 897.5882 924.0342 962.1692 977.4418 984.9112 989.4447 998.4313 999.4485 1027.3586 1058.1097 1078.3229 1098.8712 1113.9611 1135.8537 1149.1893 1172.2736 1190.8593 1222.5510 1234.1695 1251.3107 1296.1582 1309.3209 1335.8491 1346.6669 1380.9058 1387.2130 1418.7523 1433.7334 1439.5538 1452.9355 1472.5494 1477.6505 1485.3867 1486.9392 1500.1303 1584.1599 1611.7308 1646.1745 1662.7960 2960.8427 2967.3610 3029.2154 3030.3714 3036.6612 3095.2192 3098.4976 3117.7126 3121.1600 3122.5952 3125.9517 3138.5186 3144.7400 3148.6288 3164.6358 4.3157 4.0271 3.8676 3.9970 1.7545 1.7461 1.9244 1.7084 3.0636 3.5934 2.6147 2.9577 3.2398 5.0003 2.7806 2.9512 2.7835 3.5892 3.3639 4.8922 4.3596 4.7412 6.4294 10.9414 1.7341 4.0950 1.9048 3.8389 1.7971 1.5696 3.7360 1.4951 2.0592 1.3634 1.2444 5.8472 2.9013 1.3665 2.1233 1.3644 1.7839 1.2203 2.6958 2.4296 1.3732 1.0620 1.1185 1.6080 1.4312 6.0285 1.2814 1.5255 1.2860 1.3638 2.8255 4.5520 1.1637 1.2117 2.0907 1.1425 1.0488 1.0437 2.2938 1.0458 1.1953 5.7737 5.9813 7.3759 5.9175 1.0377 1.0376 1.0584 1.1000 1.1017 1.0993 1.0945 1.0945 1.0853 1.0966 1.0871 1.0916 1.0949 1.0962 1.1016 0.0012 0.0019 0.0032 0.0164 0.0095 0.0132 0.0165 0.0161 0.0355 0.0914 0.0895 0.1221 0.1770 0.3301 0.2259 0.2683 0.2677 0.4169 0.4763 0.8925 0.8568 1.0379 1.4345 3.0767 0.4968 1.3608 0.6595 1.5042 0.7530 0.6739 1.7734 0.7521 1.1232 0.7675 0.7112 3.3727 1.7040 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