Gaussian 09 GINC-KIMIK2071 CBGUSER 000271727 EM64L-G09RevD.01 15-Mar-2018 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 179.04626099999996 0 1 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:8.1,12.4/rA:27P4OOOO1CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s3s6;s6;s6;s4;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12971.inp" -scrdir="/scratch/" chk=000271727.chk nprocshared=4 mem=3GB #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 000271727 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 31 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 1 1 2 3 4 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 7 8 11 7 8 9 10 13 14 15 16 17 18 19 20 21 22 12 23 24 25 26 27 1.6476 1.646 1.6547 1.4636 1.4461 1.4467 1.4515 1.5508 1.5506 1.5351 1.5309 1.108 1.1076 1.1076 1.1081 1.0969 1.0969 1.0957 1.1001 1.0952 1.0952 1.5173 1.1095 1.1072 1.0967 1.1024 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 8 8 9 2 2 2 6 6 13 3 3 3 6 6 15 6 6 6 17 17 18 6 6 6 20 20 21 4 4 4 12 12 23 11 11 11 25 25 26 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 7 8 11 8 9 10 9 10 10 6 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 104.658 101.2197 114.8583 100.1391 115.1746 118.5619 114.7542 114.8066 117.1983 109.3258 108.2851 110.2005 108.2721 110.2061 110.4999 112.2972 101.8237 108.9988 111.6664 112.4865 109.0099 112.3026 108.9868 101.7714 112.5494 111.6905 108.9684 111.3811 111.3733 112.411 106.5731 107.4085 107.3959 111.2745 111.8694 111.8715 106.946 106.9479 107.6515 111.9226 100.7178 109.5066 112.0877 112.4704 109.5098 111.1434 112.4044 111.7855 106.6289 107.3604 107.216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 4 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 8 8 8 11 11 11 6 13 14 6 15 16 12 23 24 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 49.7855 -53.9471 177.0695 -49.7505 54.7912 -176.8399 -120.1834 132.5063 6.3954 -57.2671 -176.8403 68.0696 57.2024 -68.2107 176.7756 68.3327 -172.4117 -57.0935 58.1118 171.7654 -65.2933 175.8739 -70.4725 52.4689 -63.1566 50.497 173.4383 -58.0491 65.3924 -171.6559 -175.8193 -52.3778 70.5738 63.216 -173.3425 -50.3909 61.3789 -179.7941 -59.2184 179.8129 -61.3602 59.2155 -59.4048 59.4222 179.9978 60.3004 179.8598 -59.2628 -60.4416 59.1177 179.9952 179.9357 -60.505 60.3725 162.0741 -78.4989 42.134 49.7612 169.1882 -70.1789 -74.1479 45.2791 165.9119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5381 LenP2D= 17870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.85D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00255 0.00307 0.00364 0.00630 0.00689 0.01107 0.02368 0.04080 0.04640 0.04657 0.04967 0.05316 0.05385 0.05467 0.05507 0.05558 0.05568 0.05609 0.05643 0.05720 0.05971 0.06848 0.09162 0.09758 0.11759 0.11793 0.12029 0.12599 0.13123 0.13427 0.13973 0.14741 0.15135 0.15493 0.15872 0.15946 0.16000 0.16001 0.16012 0.16038 0.16049 0.16166 0.16377 0.18591 0.19957 0.22212 0.22625 0.26946 0.27119 0.29136 0.29624 0.30496 0.32731 0.32807 0.32837 0.32851 0.32856 0.33015 0.33407 0.33830 0.33853 0.34023 0.34030 0.34122 0.34165 0.34223 0.34277 0.34911 0.36886 0.38660 0.39703 0.40863 0.42102 0.72259 RFO step: Lambda=-5.11248808D-08. 1 2 0.00059910 0.00000030 0.00000021 0.00000013 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 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 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 3.28664 3.26365 3.28096 2.98019 2.82730 2.82928 2.82881 2.93366 2.93386 2.92975 2.92361 2.08349 2.09489 2.09368 2.08312 2.08890 2.08878 2.09145 2.08404 2.08939 2.08935 2.89231 2.08310 2.08934 2.09045 2.08670 2.08560 1.79169 1.82259 1.99190 1.76136 2.02485 2.03784 2.01576 2.02559 2.05807 1.90530 1.88149 1.93210 1.88012 1.93200 1.93131 1.96817 1.80679 1.89545 1.94104 1.93360 1.91429 1.96793 1.89323 1.80440 1.93674 1.94198 1.91463 1.93071 1.93027 1.95330 1.87707 1.88517 1.88476 1.94270 1.92972 1.93066 1.88676 1.88611 1.88607 1.95448 1.79338 1.89799 1.95530 1.94545 1.91079 1.91210 1.94078 1.93734 1.88387 1.89038 1.89788 0.78591 -1.04606 2.99166 -0.78297 1.09605 -2.96733 -1.84257 2.58599 0.37476 -0.99678 -3.09642 1.15321 0.98791 -1.16434 3.08706 1.32210 -2.85961 -0.83557 1.07452 3.09524 -1.05411 3.11217 -1.15028 0.98355 -1.05641 0.96432 3.09816 -1.06559 1.06228 -3.08378 -3.10412 -0.97625 1.16088 1.06539 -3.08992 -0.95279 1.08368 -3.12171 -1.01943 3.13766 -1.06772 1.03455 -1.03142 1.04638 -3.13453 1.06444 -3.12137 -1.03274 -1.05077 1.04660 3.13523 -3.13387 -1.03650 1.05213 3.06309 -1.13913 0.97620 1.05867 3.13964 -1.02822 -1.08932 0.99164 3.10697 -0.00006 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00005 -0.00009 -0.00011 -0.00004 -0.00002 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00013 0.00008 0.00013 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00006 0.00004 0.00005 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00011 0.00009 0.00000 0.00008 -0.00007 0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00003 -0.00004 -0.00017 -0.00018 -0.00019 0.00013 0.00013 0.00014 0.00004 0.00005 0.00005 0.00013 0.00015 0.00013 -0.00002 -0.00001 -0.00005 -0.00026 -0.00017 -0.00010 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00002 0.00004 0.00006 -0.00005 -0.00003 -0.00005 -0.00008 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00009 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00013 -0.00014 -0.00012 -0.00011 -0.00012 -0.00010 -0.00012 -0.00013 -0.00011 0.00029 0.00024 0.00022 0.00020 0.00015 0.00013 0.00016 0.00011 0.00009 -0.00009 -0.00002 -0.00010 -0.00001 -0.00005 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00010 -0.00006 0.00000 0.00002 0.00003 0.00000 0.00003 0.00009 -0.00006 0.00004 0.00000 -0.00008 0.00025 0.00016 0.00014 -0.00003 -0.00001 0.00003 -0.00001 0.00006 -0.00004 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00001 0.00007 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00007 -0.00010 0.00013 -0.00002 -0.00006 -0.00001 0.00027 -0.00013 0.00002 -0.00011 -0.00004 -0.00001 -0.00053 -0.00061 -0.00054 0.00046 0.00058 0.00051 0.00057 0.00050 0.00052 0.00033 0.00030 0.00032 -0.00015 -0.00009 -0.00007 0.00051 0.00046 0.00045 -0.00006 -0.00004 -0.00002 -0.00009 -0.00008 -0.00006 -0.00013 -0.00011 -0.00009 -0.00007 -0.00016 -0.00010 -0.00003 -0.00013 -0.00006 -0.00002 -0.00011 -0.00005 -0.00016 -0.00018 -0.00016 -0.00021 -0.00023 -0.00021 -0.00017 -0.00018 -0.00017 -0.00027 -0.00025 -0.00030 -0.00029 -0.00027 -0.00032 -0.00028 -0.00027 -0.00031 -0.00016 -0.00020 -0.00030 -0.00007 -0.00011 -0.00020 0.00001 -0.00003 -0.00012 -0.00018 -0.00008 -0.00019 -0.00012 -0.00009 -0.00007 -0.00009 0.00000 0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00005 -0.00001 0.00004 0.00005 0.00001 0.00002 0.00010 -0.00006 0.00004 0.00000 -0.00007 0.00039 0.00023 0.00027 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00006 0.00000 0.00003 0.00001 -0.00005 -0.00003 0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00012 0.00005 -0.00013 0.00002 0.00027 -0.00015 0.00007 -0.00014 -0.00001 -0.00005 -0.00071 -0.00079 -0.00073 0.00059 0.00071 0.00065 0.00062 0.00056 0.00057 0.00046 0.00045 0.00045 -0.00017 -0.00010 -0.00012 0.00025 0.00029 0.00036 -0.00008 -0.00005 -0.00002 -0.00009 -0.00006 -0.00002 -0.00010 -0.00007 -0.00004 -0.00012 -0.00020 -0.00015 -0.00012 -0.00020 -0.00015 -0.00011 -0.00020 -0.00015 -0.00025 -0.00027 -0.00026 -0.00027 -0.00029 -0.00027 -0.00024 -0.00026 -0.00025 -0.00040 -0.00040 -0.00042 -0.00039 -0.00039 -0.00042 -0.00040 -0.00040 -0.00042 0.00013 0.00004 -0.00007 0.00013 0.00004 -0.00007 0.00017 0.00008 -0.00003 3.28646 3.26357 3.28077 2.98007 2.82720 2.82921 2.82872 2.93367 2.93390 2.92972 2.92367 2.08348 2.09490 2.09368 2.08311 2.08892 2.08879 2.09146 2.08403 2.08939 2.08936 2.89236 2.08305 2.08933 2.09049 2.08675 2.08561 1.79171 1.82269 1.99184 1.76140 2.02485 2.03777 2.01615 2.02582 2.05834 1.90528 1.88150 1.93209 1.88012 1.93202 1.93129 1.96815 1.80683 1.89539 1.94104 1.93363 1.91431 1.96787 1.89320 1.80443 1.93674 1.94203 1.91465 1.93071 1.93023 1.95331 1.87708 1.88518 1.88479 1.94270 1.92970 1.93066 1.88678 1.88613 1.88606 1.95445 1.79336 1.89812 1.95536 1.94532 1.91080 1.91238 1.94064 1.93741 1.88373 1.89037 1.89783 0.78520 -1.04685 2.99093 -0.78238 1.09677 -2.96667 -1.84195 2.58655 0.37533 -0.99632 -3.09597 1.15366 0.98774 -1.16444 3.08694 1.32236 -2.85932 -0.83522 1.07443 3.09519 -1.05412 3.11209 -1.15034 0.98353 -1.05651 0.96425 3.09812 -1.06571 1.06208 -3.08393 -3.10424 -0.97645 1.16073 1.06528 -3.09012 -0.95294 1.08343 -3.12198 -1.01969 3.13739 -1.06801 1.03428 -1.03166 1.04612 -3.13478 1.06404 -3.12177 -1.03316 -1.05116 1.04621 3.13482 -3.13427 -1.03689 1.05171 3.06322 -1.13909 0.97612 1.05881 3.13968 -1.02829 -1.08915 0.99172 3.10694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.001949 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.315111e-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 1 1 1 1 2 3 4 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 7 8 11 7 8 9 10 13 14 15 16 17 18 19 20 21 22 12 23 24 25 26 27 1.7392 1.727 1.7362 1.577 1.4961 1.4972 1.4969 1.5524 1.5525 1.5504 1.5471 1.1025 1.1086 1.1079 1.1023 1.1054 1.1053 1.1067 1.1028 1.1057 1.1056 1.5305 1.1023 1.1056 1.1062 1.1042 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 7 7 7 8 8 9 2 2 2 6 6 13 3 3 3 6 6 15 6 6 6 17 17 18 6 6 6 20 20 21 4 4 4 12 12 23 11 11 11 25 25 26 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 7 8 11 8 9 10 9 10 10 6 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 102.6562 104.4268 114.1276 100.9185 116.0152 116.7595 115.4947 116.0575 117.9187 109.1654 107.8015 110.701 107.723 110.6952 110.6557 112.7677 103.5217 108.6013 111.2133 110.7872 109.681 112.7539 108.4738 103.3847 110.9673 111.2672 109.7004 110.6217 110.596 111.9159 107.5483 108.0123 107.9889 111.3087 110.5647 110.6185 108.1035 108.0663 108.0637 111.9836 102.7529 108.7471 112.0306 111.4659 109.4801 109.5554 111.1988 111.0016 107.9377 108.3108 108.7406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 4 23 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 7 7 8 8 8 11 11 11 6 13 14 6 15 16 12 23 24 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 45.0293 -59.935 171.4097 -44.861 62.7993 -170.0153 -105.5716 148.1663 21.4721 -57.1116 -177.412 66.0743 56.6029 -66.7119 176.8752 75.7508 -163.8439 -47.8748 61.5652 177.3444 -60.3958 178.3144 -65.9065 56.3533 -60.5277 55.2515 177.5112 -61.0539 60.864 -176.6875 -177.8528 -55.935 66.5135 61.0426 -177.0395 -54.5911 62.09 -178.8606 -58.409 179.7745 -61.1761 59.2755 -59.0962 59.9532 -179.5952 60.9881 -178.8414 -59.1717 -60.2047 59.9658 179.6356 -179.5574 -59.3869 60.2828 175.5022 -65.2674 55.932 60.6574 179.8879 -58.9127 -62.4135 56.817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.04626099999996 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:8.1,12.4/rA:27P4OOOO1CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s3s6;s6;s6;s4;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.647600 0.000000 1.645978 2.606975 0.000000 1.654744 2.552196 2.531079 0.000000 1.463644 2.623797 2.626990 2.682600 0.000000 3.065628 2.489560 2.489996 3.508461 4.398616 0.000000 2.607921 1.446135 2.947371 2.912268 3.898675 1.550762 0.000000 2.607744 2.947639 1.446704 2.895589 3.901500 1.550633 2.530003 0.000000 4.436537 3.803568 3.803882 4.464268 5.841216 1.535095 2.501031 2.500722 0.000000 3.702841 3.004190 3.005186 4.646838 4.724250 1.530909 2.527472 2.527451 2.519173 0.000000 2.653436 3.652342 3.730968 1.451510 3.021393 4.954681 4.218249 4.285827 5.869688 6.048902 0.000000 3.211661 3.746081 4.671707 2.460448 3.255549 5.607988 4.514039 5.286822 6.573531 6.578615 1.517347 0.000000 3.498446 1.993893 3.922530 3.904209 4.615259 2.213886 1.108002 3.507081 2.853463 2.726691 5.103184 5.146693 0.000000 2.897941 2.088310 3.386192 2.541340 4.240299 2.223865 1.107621 2.850364 2.717805 3.506879 3.733779 4.062266 1.803885 0.000000 2.899274 3.388568 2.088641 2.522486 4.244381 2.224524 2.852065 1.107608 2.717720 3.507234 3.817354 4.968091 3.898423 2.728302 0.000000 3.497275 3.922104 1.993715 3.882469 4.618062 2.214142 3.507253 1.108091 2.854371 2.726331 5.199352 6.291618 4.376459 3.897362 1.803480 0.000000 5.088969 4.131577 4.653797 5.191170 6.448052 2.188002 2.763024 3.475789 1.096868 2.777582 6.566744 7.077455 2.671459 3.044464 3.750226 3.851981 0.000000 5.088632 4.653363 4.131873 5.184409 6.448934 2.187938 3.476039 2.762439 1.096911 2.777621 6.596787 7.439792 3.851301 3.750002 3.043338 2.672193 1.758611 0.000000 4.579997 4.093780 4.093719 4.200480 6.039496 2.199923 2.760100 2.759742 1.095720 3.490330 5.502579 6.263651 3.242517 2.516644 2.516555 3.243617 1.767164 1.767057 0.000000 3.242116 2.691484 2.693686 4.510502 3.988189 2.185449 2.787416 2.788588 3.486556 1.100142 5.808667 6.252991 3.038700 3.836582 3.838039 3.039554 3.793032 3.793559 4.352176 0.000000 4.436574 4.003213 3.379464 5.341979 5.416480 2.189099 3.497408 2.784811 2.791824 1.095179 6.755275 7.438683 3.759840 4.374344 3.782708 2.528130 3.143001 2.601444 3.806220 1.764111 0.000000 4.438151 3.380028 4.004796 5.349411 5.416880 2.189104 2.785959 3.497346 2.790790 1.095152 6.726734 7.075354 2.529827 3.783773 4.374779 3.759125 2.600279 3.141539 3.805467 1.764111 1.768092 0.000000 3.516216 4.386020 4.339502 1.984172 4.084224 5.309093 4.644251 4.603017 5.968996 6.574052 1.109526 2.190774 5.541655 3.940331 3.889219 5.481874 6.690383 6.670266 5.410950 6.492788 7.227343 7.246757 0.000000 2.868838 4.209253 3.756264 2.099073 2.845304 5.465313 4.930794 4.563237 6.488863 6.424711 1.107217 2.193743 5.866808 4.603097 4.175868 5.326988 7.270470 7.101374 6.199749 6.063119 7.033162 7.205850 1.810394 0.000000 4.267789 4.834689 5.673850 3.392149 4.185623 6.650521 5.551149 6.276032 7.539586 7.664784 2.169222 1.096688 6.154788 5.006605 5.858773 7.259902 8.042598 8.404610 7.140606 7.347728 8.514531 8.156484 2.484782 2.641735 0.000000 3.070384 3.619602 4.642649 2.907312 2.669620 5.771345 4.682853 5.490325 6.919700 6.514066 2.189263 1.102446 5.241655 4.480546 5.380214 6.455609 7.392374 7.768669 6.773911 6.018432 7.391907 6.994444 3.114349 2.488190 1.763546 0.000000 3.389015 3.429365 4.864109 2.627128 3.722898 5.290036 4.007950 5.255679 6.131372 6.299597 2.178338 1.098169 4.481897 3.465011 4.947908 6.330754 6.496782 7.087925 5.801004 6.085903 7.234310 6.653855 2.621336 3.102291 1.768449 1.771446 0.000000 1.5975442 0.5672879 0.5313508 -9.96327 -9.96275 -9.96241 -9.93587 -9.90179 -9.88912 -9.88808 -6.49386 -4.71025 -4.70879 -4.70877 -1.03660 -0.96322 -0.96141 -0.93136 -0.76694 -0.69949 -0.64878 -0.64174 -0.63581 -0.59837 -0.55315 -0.49523 -0.48323 -0.46545 -0.44873 -0.43718 -0.42540 -0.40945 -0.40034 -0.38226 -0.38069 -0.36693 -0.35444 -0.34581 -0.34165 -0.33730 -0.33043 -0.31939 -0.31041 -0.30310 -0.30003 -0.26389 -0.26073 -0.25857 -0.25737 -0.24487 -0.01303 0.04251 0.04683 0.06514 0.08150 0.08438 0.09922 0.10594 0.11305 0.11565 0.11769 0.12722 0.13071 0.14529 0.14762 0.15206 0.15762 0.16288 0.18077 0.18714 0.19173 0.19708 0.20008 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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 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 -76.51536 -18.79256 -18.79165 -18.79138 -18.74073 -9.96327 -9.96275 -9.96241 -9.93587 -9.90179 -9.88912 -9.88808 -6.49386 -4.71025 -4.70879 -4.70877 -1.03660 -0.96322 -0.96141 -0.93136 -0.76694 -0.69949 -0.64878 -0.64174 -0.63581 -0.59837 -0.55315 -0.49523 -0.48323 -0.46545 -0.44873 -0.43718 -0.42540 -0.40945 -0.40034 -0.38226 -0.38069 -0.36693 -0.35444 -0.34581 -0.34165 -0.33730 -0.33043 -0.31939 -0.31041 -0.30310 -0.30003 -0.26389 -0.26073 -0.25857 -0.25737 -0.24487 -0.01303 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0.19676 -0.03352 0.04972 0.24587 -0.01063 0.03611 -0.24706 -0.26683 0.12076 -0.35919 0.30893 0.13992 0.15574 0.04972 0.03801 -0.09474 0.00793 -0.00475 0.01049 -0.21063 0.20798 -0.22899 -0.02069 0.04267 -0.09118 0.04644 -0.03222 1.22935 -0.28502 -0.23844 0.47540 -0.87802 -0.20736 0.67177 0.24857 -0.65666 -0.69201 -0.31995 0.35348 -0.60750 1.29960 0.99017 0.51964 0.12916 -0.02952 0.58291 0.82234 -0.01658 0.00201 0.06069 -0.09984 0.06964 -0.20037 0.02935 -0.25494 -0.03373 0.01138 0.08947 -0.11233 0.08725 0.04486 -0.11612 0.00468 -0.07274 -0.12793 -0.00420 0.00237 -0.01054 0.00364 -0.02715 0.00108 0.01726 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74219 1.22739 0.95278 1.02789 1.02551 0.14185 1.83310 1.83311 1.82996 0.16389 0.16460 0.16528 0.60693 0.59727 0.57067 0.19682 0.17482 0.29526 1.13230 0.85940 0.93116 0.94387 1.14359 1.17215 1.14135 0.36717 0.39290 0.38191 1.13230 0.85941 0.93153 0.94313 1.10239 1.16852 1.18658 0.32830 0.39943 0.41498 1.13227 0.85949 0.92556 0.93911 1.03865 1.11124 1.31454 0.28852 0.39530 0.53071 1.13252 0.85912 0.95884 0.99408 1.12040 1.08839 1.19674 0.40431 0.37024 0.47259 1.17433 0.81406 0.72984 0.44867 0.85865 0.88074 0.85060 -0.00844 -0.01052 -0.00477 1.17441 0.81405 0.74324 0.64657 0.81945 0.82055 0.94977 0.09852 0.12482 0.18661 1.17441 0.81405 0.74329 0.64693 0.82893 0.82785 0.93286 0.12064 0.14276 0.14249 1.17421 0.81427 0.72307 0.71134 0.90626 0.88856 0.93098 0.19737 0.15925 0.23567 1.17421 0.81428 0.72435 0.69344 0.90953 0.89154 0.92648 0.19498 0.15530 0.21099 1.17443 0.81427 0.75103 0.58372 0.66861 0.97304 0.93978 0.04090 0.21169 0.10287 1.17419 0.81439 0.72712 0.67571 0.92108 0.94527 0.87147 0.19791 0.23122 0.11577 0.51286 0.25546 0.51189 0.25149 0.51154 0.24923 0.51280 0.25570 0.51239 0.26086 0.51234 0.26039 0.51403 0.26432 0.50921 0.23871 0.51399 0.27081 0.51404 0.27131 0.51332 0.26740 0.51277 0.25343 0.51042 0.26633 0.50693 0.22653 0.50928 0.26004 -2.1242 4.7999 -0.1780 5.2520 -69.8613 -86.1090 -81.3540 5.8238 -0.1219 0.9362 9.2468 -7.0009 -2.2459 5.8238 -0.1219 0.9362 0.3697 -19.3938 -29.4286 -14.1034 10.4706 -6.4400 -9.8847 -4.2203 -12.0279 1.7834 -2061.3061 -590.1364 -433.0301 74.9439 19.5667 50.9742 20.2769 27.8903 12.7846 -474.2887 -407.5784 -172.4884 7.9712 7.6993 4.6608 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 0 179.04626099999996 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:8.1,12.4/rA:27P4OOOO1CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s3s6;s6;s6;s4;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.739217 0.000000 1.727048 2.706252 0.000000 1.736211 2.746626 2.670775 0.000000 1.577048 2.784659 2.803392 2.822611 0.000000 3.189062 2.538932 2.539687 3.822184 4.580536 0.000000 2.739226 1.496140 3.012152 3.210041 4.111791 1.552427 0.000000 2.737875 3.017058 1.497192 3.159528 4.127567 1.552533 2.530397 0.000000 4.592472 3.865401 3.865317 4.838948 6.064786 1.550356 2.507042 2.505875 0.000000 3.775789 3.034211 3.039659 4.905026 4.802415 1.547109 2.549822 2.549819 2.547419 0.000000 2.772915 3.744616 4.009679 1.496940 3.189120 5.258650 4.430574 4.651645 6.252530 6.283919 0.000000 3.406848 3.747864 4.935534 2.509725 3.700438 5.685399 4.500119 5.475517 6.639815 6.649653 1.530542 0.000000 3.638479 2.055574 4.006492 4.182965 4.833303 2.205508 1.102533 3.503592 2.806946 2.774259 5.261474 5.061364 0.000000 2.996998 2.127314 3.386527 2.817811 4.464217 2.204654 1.108569 2.784381 2.722751 3.518434 3.953282 4.017814 1.807695 0.000000 3.003036 3.401620 2.126107 2.767278 4.485571 2.206555 2.790747 1.107928 2.720401 3.519125 4.212039 5.113465 3.818292 2.585493 0.000000 3.631127 4.006304 2.054467 4.114760 4.848703 2.206134 3.503546 1.102338 2.811459 2.769946 5.579795 6.511955 4.370727 3.815132 1.807226 0.000000 5.233355 4.173377 4.714878 5.566643 6.644760 2.198335 2.766278 3.483735 1.105400 2.793728 6.908534 7.082133 2.611922 3.081082 3.749823 3.821783 0.000000 5.227380 4.713951 4.169150 5.537302 6.647101 2.197959 3.484237 2.756618 1.105336 2.800212 7.000633 7.541754 3.821996 3.746880 3.063616 2.608213 1.783388 0.000000 4.747512 4.155668 4.157807 4.585272 6.303409 2.215706 2.755550 2.761170 1.106745 3.524018 5.920314 6.323286 3.170505 2.503563 2.508924 3.187503 1.789804 1.789486 0.000000 3.270409 2.715375 2.714191 4.694818 4.003666 2.202227 2.819655 2.813298 3.516367 1.102826 5.969251 6.337068 3.123859 3.846415 3.843657 3.106279 3.813103 3.814050 4.385337 0.000000 4.517816 4.049294 3.408413 5.600875 5.502361 2.194937 3.515405 2.801237 2.794430 1.105657 7.034096 7.554303 3.795084 4.370185 3.806237 2.566889 3.137660 2.592006 3.819018 1.787872 0.000000 4.510067 3.389867 4.049446 5.614953 5.483715 2.195606 2.795679 3.515924 2.802498 1.105634 6.925323 7.077034 2.564662 3.804472 4.372333 3.795735 2.593785 3.159785 3.821899 1.787433 1.789694 0.000000 3.632750 4.598640 4.576902 2.045600 4.187031 5.754011 5.028889 5.020530 6.551033 6.932052 1.102330 2.196225 5.895447 4.366569 4.363764 5.883377 7.266628 7.251779 6.053473 6.736087 7.608861 7.606744 0.000000 2.897985 4.176003 4.117365 2.127695 2.783815 5.793310 5.090676 5.054290 6.934983 6.637638 1.105629 2.191688 5.940890 4.791982 4.759861 5.883642 7.631981 7.606023 6.712523 6.163968 7.336628 7.346092 1.802890 0.000000 4.396983 4.817745 5.925997 3.457728 4.449726 6.788590 5.598313 6.525332 7.720446 7.744236 2.167883 1.106220 6.119500 5.084859 6.116586 7.539170 8.157633 8.620002 7.356150 7.395370 8.645683 8.165637 2.538273 2.543007 0.000000 3.116305 3.251184 4.802165 2.827019 3.151237 5.521393 4.272007 5.477200 6.625447 6.264691 2.187274 1.104233 4.714340 4.047273 5.333715 6.517761 6.980984 7.543297 6.483646 5.830892 7.226083 6.618012 3.114355 2.531535 1.787588 0.000000 3.787484 3.746682 5.181970 2.751095 4.423443 5.452128 4.165846 5.424370 6.195697 6.546644 2.184354 1.103653 4.622492 3.502411 4.965130 6.497555 6.550485 7.161099 5.774609 6.404248 7.475017 6.874763 2.547959 3.109895 1.791342 1.794568 0.000000 1.4527055 0.5321744 0.4910023 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5346 LenP2D= 17611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -916.576591171322 -916.521915930612 0.054675240710 -916.859510565326 -0.337594634713 -915.786308694682 1.073201870644 -916.959153972345 -1.172845277663 -917.045634133357 -0.086480161013 -917.046132166592 -0.000498033234 -917.046345568601 -0.000213402009 -917.046356712505 -0.000011143904 -917.046282401313 0.000074311191 -917.046282158786 0.000000242527 -917.046282994146 -0.000000835359 -917.046283168686 -0.000000174540 -917.046283186471 -0.000000017785 -917.046283188416 -0.000000001945 -917.046283188475 -0.000000000059 -917.046283188477 -0.000000000002 -917.046283188 17 9.144204936051e+02 -4.092138609557e+03 1.293921797730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.35730996e-01 1.88842493e+00 -7.00314608e-02 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 15 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043132288 0.048978785 0.002599763 -0.005683824 -0.011527569 -0.029128800 -0.012115915 -0.017196432 0.023575332 0.001966292 0.025611849 0.005659625 0.084302478 -0.099307278 -0.001411775 -0.000150034 0.006307545 0.000637262 -0.017885293 0.012099618 -0.016769269 -0.020710056 0.008630474 0.015047541 -0.002251687 0.002174292 0.000012457 0.002546966 -0.009349660 -0.000759836 0.013296052 0.019769515 0.007966282 0.006896365 -0.006486420 -0.008301134 -0.003813166 0.005085072 0.004312199 -0.001878358 0.000895932 0.002719259 -0.001097947 0.001296288 -0.002763349 -0.002941355 0.005984212 -0.003905642 -0.002001938 -0.000513127 -0.005659064 -0.003103942 -0.001642541 0.004863461 0.004608774 0.005533910 0.001107409 0.002163411 -0.001989792 0.000016494 -0.004258560 0.001020724 0.005595209 -0.003062351 0.002279711 -0.006039554 0.006484914 -0.004182919 -0.000633263 0.001694513 0.000732494 -0.001388283 0.005317383 0.003260113 0.001735398 -0.001922692 -0.001664010 0.001949014 -0.003267742 0.004199214 -0.001036735 0.099307278 0.018215292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.078016464129 -917.078149420413 -0.000132956284 -917.078140897062 0.000008523351 -917.078151633020 -0.000010735958 -917.078072725122 0.000078907898 -917.078072059969 0.000000665153 -917.078073165200 -0.000001105231 -917.078073321016 -0.000000155816 -917.078073364724 -0.000000043708 -917.078073366905 -0.000000002181 -917.078073366950 -0.000000000045 -917.078073366998 -0.000000000048 -917.078073366991 0.000000000007 -917.078073367 13 9.132130822261e+02 -4.024758928187e+03 1.261182756741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -76.517748 -18.797710 -18.797084 -18.796074 -18.753954 -9.966883 -9.966678 -9.962403 -9.940177 -9.908971 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0.949356 0.953565 0.961649 0.977105 0.987584 1.002594 1.016662 1.046389 1.048386 1.070173 1.074393 1.089485 1.118182 1.120763 1.131799 1.153578 1.160033 1.223923 1.236293 1.244115 1.280364 1.326614 1.528963 1.590673 1.623109 1.784904 4.629546 4.666224 4.763173 6.220414 22.442259 22.466560 22.562862 22.603510 22.609067 22.633077 22.651039 41.443666 41.458150 41.496908 41.565565 166.575693 106.133317 29.117239 29.117333 29.117926 29.118587 15.958425 15.958517 15.960692 15.959658 15.956516 15.956830 15.956438 15.609117 14.675735 14.675941 14.673910 2.421038 2.620902 2.708405 2.835096 1.497434 1.577593 1.683698 1.665990 1.334112 1.748685 1.751047 1.609572 1.779940 1.388884 1.378339 1.119772 1.217104 1.422436 1.343896 1.375424 1.347046 1.955418 1.163688 1.442300 1.411392 1.312656 1.416005 1.542096 1.662798 1.754127 2.026024 2.096749 2.177256 2.230029 2.288828 2.354581 3.399915 2.682350 2.473825 2.158192 2.130209 1.263202 1.894790 1.919814 1.141783 1.449982 1.270975 1.190445 1.348164 1.434424 1.462805 1.493369 0.836372 1.001677 1.155577 1.694457 1.029040 1.233480 1.405529 1.356036 1.321950 1.622071 1.663894 1.262061 1.191340 1.191376 1.548767 1.366635 1.434468 1.432882 1.405064 2.106484 2.144059 1.998399 1.965887 1.971839 1.507799 2.100286 2.127088 2.496123 2.571383 1.650940 2.068545 2.142517 2.325174 2.442772 2.294636 2.287812 2.346590 2.538561 2.607112 2.776425 2.801882 2.667821 2.641698 2.870990 2.820133 2.995970 2.987602 2.897740 3.063953 2.965876 3.008909 3.010794 3.038878 2.879143 2.886813 2.763642 2.850641 2.778389 2.556157 2.768566 2.685635 2.610218 2.700384 2.655430 2.718436 2.960666 2.926798 2.629042 2.911066 3.217584 4.790937 4.823289 4.974099 5.446012 11.452950 11.484628 11.508610 25.435461 57.410959 57.406182 57.397697 57.392582 57.387618 57.398446 57.374562 105.850529 105.848489 105.847095 105.841016 431.428418 9.132130822261D+02 PT1817.300S 2018-03-15T13:24:21.000+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 P O O O O C C C C C C C H H H H H H H H H H H H H H H 1.450689 -0.465808 -0.466570 -0.535395 -0.597231 0.266844 -0.377982 -0.374214 -0.740989 -0.695076 -0.260349 -0.674127 0.231681 0.236619 0.239227 0.231500 0.226749 0.227269 0.221657 0.252081 0.215207 0.214648 0.219286 0.233803 0.223257 0.266546 0.230678 0.00000 -9.96688 -9.96668 -9.96240 -9.94018 -9.90897 -9.89583 -9.89227 -6.48706 -4.70337 -4.70315 -4.70305 -0.98843 -0.93480 -0.93060 -0.88831 -0.76477 -0.69463 -0.64214 -0.63557 -0.63421 -0.58955 -0.54699 -0.49322 -0.46759 -0.45756 -0.44259 -0.43160 -0.42185 -0.40803 -0.39194 -0.38035 -0.37531 -0.36783 -0.35601 -0.34685 -0.33844 -0.33390 -0.33268 -0.31855 -0.30614 -0.30201 -0.29333 -0.26123 -0.25751 -0.25145 -0.24602 -0.24204 -0.06367 0.00436 0.01657 0.04421 0.06339 0.07242 0.09079 0.09680 0.10127 0.10936 0.11136 0.11532 0.12312 0.12954 0.14415 0.14460 0.15439 0.16118 0.16260 0.17576 0.18379 0.18558 0.19482 0.19580 0.19688 0.21527 0.21708 0.24924 0.25784 0.26093 0.27133 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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 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 -76.51775 -18.79771 -18.79708 -18.79607 -18.75395 -9.96688 -9.96668 -9.96240 -9.94018 -9.90897 -9.89583 -9.89227 -6.48706 -4.70337 -4.70315 -4.70305 -0.98843 -0.93480 -0.93060 -0.88831 -0.76477 -0.69463 -0.64214 -0.63557 -0.63421 -0.58955 -0.54699 -0.49322 -0.46759 -0.45756 -0.44259 -0.43160 -0.42185 -0.40803 -0.39194 -0.38035 -0.37531 -0.36783 -0.35601 -0.34685 -0.33844 -0.33390 -0.33268 -0.31855 -0.30614 -0.30201 -0.29333 -0.26123 -0.25751 -0.25145 -0.24602 -0.24204 -0.06367 0.00436 0.01657 0.04421 0.06339 0.07242 0.09079 0.09680 0.10127 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5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74229 1.22726 0.95463 1.02641 1.04494 0.24456 1.83005 1.83053 1.82754 0.16473 0.16478 0.16614 0.56712 0.57113 0.52875 0.23210 0.17098 0.30667 1.13249 0.85927 0.94472 0.95280 1.12909 1.15938 1.09410 0.39206 0.40611 0.40421 1.13248 0.85928 0.94423 0.95320 1.05884 1.15719 1.17126 0.34584 0.41050 0.44758 1.13245 0.85936 0.93920 0.94967 1.01094 1.08789 1.29376 0.29209 0.42890 0.52683 1.13275 0.85898 0.97180 1.00907 1.10238 1.01507 1.18936 0.44091 0.38289 0.49450 1.17437 0.81408 0.72894 0.46153 0.85236 0.87315 0.84787 0.00201 0.00911 0.00497 1.17447 0.81404 0.74414 0.65095 0.80653 0.80959 0.94931 0.09225 0.12034 0.18309 1.17447 0.81405 0.74471 0.65265 0.82206 0.81389 0.92827 0.12740 0.12820 0.13540 1.17425 0.81429 0.72192 0.71810 0.89722 0.88348 0.92619 0.18591 0.15792 0.23497 1.17424 0.81430 0.72362 0.70037 0.90690 0.88286 0.91966 0.19862 0.14987 0.20151 1.17447 0.81425 0.75179 0.60085 0.65449 0.98214 0.92475 0.05297 0.20413 0.09824 1.17423 0.81442 0.72856 0.67287 0.92141 0.93639 0.86143 0.20457 0.22807 0.10597 0.51356 0.25186 0.51222 0.26217 0.51202 0.25736 0.51352 0.25153 0.50878 0.26675 0.50881 0.26626 0.50962 0.27515 0.50747 0.23893 0.51002 0.28206 0.51004 0.28233 0.51445 0.25780 0.51145 0.24779 0.50632 0.27565 0.50779 0.24098 0.50867 0.26814 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 P O O O O C C C C C C C H H H H H H H H H H H H H H H 1.399404 -0.474237 -0.480394 -0.521093 -0.597722 0.231615 -0.344717 -0.341100 -0.714253 -0.671950 -0.258099 -0.647929 0.234571 0.225603 0.230615 0.234953 0.224462 0.224929 0.215229 0.253598 0.207921 0.207626 0.227756 0.240756 0.218038 0.251226 0.223189 0.00000 -8.65793483e-01 2.00123248e+00 -3.56421178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2006 5.0866 -0.9059 5.6158 -67.3898 -87.0043 -82.9093 5.3713 -1.0636 1.4019 11.7113 -7.9032 -3.8082 5.3713 -1.0636 1.4019 5.7467 -10.6278 -50.5842 -17.0808 14.3043 -11.4565 -13.1377 -2.2459 -19.6787 1.7735 -2144.7524 -635.4300 -491.0027 80.9327 3.1945 57.4892 43.8343 12.0239 38.0986 -508.0516 -438.0344 -187.2636 19.9866 -1.6027 3.0560 0 -917.0780734 6.79E-9 1.852E-5 8.7071002,-5.8758052,-2.831295,3.9934563,-0.7907301,1.042251 C01 [X(C7H15O4P1)] -0.8657935 2.0012325 -0.3564212 @ -0.000014580 -0.000019515 -0.000031076 0.000027043 0.000046291 0.000070592 0.000016740 0.000027151 -0.000031803 0.000015943 -0.000049249 -0.000025676 -0.000021277 0.000036425 -0.000014805 0.000008524 0.000007828 -0.000002175 -0.000017350 -0.000019376 -0.000023040 -0.000014671 -0.000020651 0.000026941 -0.000000292 -0.000004483 0.000010516 -0.000004849 -0.000027124 -0.000004426 -0.000012488 0.000018873 0.000041687 0.000001324 0.000033294 0.000019986 -0.000004105 0.000007022 0.000006727 0.000004907 0.000001656 0.000002983 0.000005151 -0.000007384 0.000004249 0.000007322 -0.000009974 0.000000473 -0.000003871 0.000000941 0.000005099 -0.000001455 -0.000011417 0.000012193 0.000002639 0.000001933 0.000013336 0.000002211 0.000003299 -0.000007651 0.000001129 -0.000002884 0.000000747 -0.000005657 0.000004732 -0.000003743 -0.000005026 -0.000018747 -0.000003529 0.000009125 -0.000003207 -0.000025837 0.000008623 0.000005180 -0.000032440 0.000001519 -0.000008961 -0.000005402 -0.000006580 0.000008344 -0.000003926 179.04626099999996 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:8.1,12.4/rA:27P4OOOO1CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s3s6;s6;s6;s4;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000271727 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H15O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.04626099999996 0 1 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:8.1,12.4/rA:27P4OOOO1CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s3s6;s6;s6;s4;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25532.inp" -scrdir="/scratch/" chk=000271727-Freq.chk nprocshared=4 mem=3GB #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 000271727 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 31 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000291 0.000081 0.113321 0.032781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.2850310113 158 360 158 52 52 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 27 27 27 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 0 179.04626099999996 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:8.1,12.4/rA:27P4OOOO1CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s3s6;s6;s6;s4;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.739217 0.000000 1.727048 2.706252 0.000000 1.736212 2.746626 2.670775 0.000000 1.577047 2.784659 2.803391 2.822611 0.000000 3.189062 2.538932 2.539687 3.822184 4.580536 0.000000 2.739225 1.496140 3.012152 3.210041 4.111790 1.552428 0.000000 2.737875 3.017058 1.497192 3.159528 4.127567 1.552533 2.530397 0.000000 4.592471 3.865401 3.865317 4.838948 6.064786 1.550356 2.507042 2.505875 0.000000 3.775789 3.034211 3.039660 4.905027 4.802416 1.547109 2.549822 2.549819 2.547419 0.000000 2.772915 3.744616 4.009678 1.496939 3.189119 5.258650 4.430573 4.651645 6.252530 6.283919 0.000000 3.406848 3.747863 4.935534 2.509725 3.700437 5.685400 4.500119 5.475518 6.639815 6.649653 1.530543 0.000000 3.638478 2.055574 4.006491 4.182965 4.833302 2.205508 1.102532 3.503591 2.806946 2.774259 5.261473 5.061363 0.000000 2.996998 2.127315 3.386527 2.817812 4.464217 2.204653 1.108569 2.784381 2.722750 3.518434 3.953282 4.017814 1.807695 0.000000 3.003036 3.401620 2.126107 2.767278 4.485571 2.206555 2.790747 1.107929 2.720402 3.519125 4.212038 5.113464 3.818291 2.585492 0.000000 3.631128 4.006304 2.054468 4.114761 4.848704 2.206134 3.503547 1.102338 2.811460 2.769946 5.579794 6.511956 4.370727 3.815132 1.807227 0.000000 5.233355 4.173378 4.714879 5.566643 6.644760 2.198335 2.766278 3.483735 1.105400 2.793728 6.908534 7.082134 2.611922 3.081082 3.749823 3.821783 0.000000 5.227380 4.713951 4.169150 5.537302 6.647101 2.197960 3.484237 2.756617 1.105337 2.800212 7.000632 7.541754 3.821997 3.746879 3.063616 2.608213 1.783388 0.000000 4.747512 4.155669 4.157808 4.585273 6.303409 2.215706 2.755551 2.761170 1.106746 3.524018 5.920314 6.323287 3.170506 2.503563 2.508924 3.187503 1.789804 1.789486 0.000000 3.270409 2.715375 2.714191 4.694818 4.003666 2.202227 2.819654 2.813298 3.516367 1.102826 5.969250 6.337068 3.123858 3.846415 3.843657 3.106280 3.813103 3.814050 4.385338 0.000000 4.517816 4.049294 3.408413 5.600876 5.502361 2.194937 3.515405 2.801236 2.794430 1.105656 7.034096 7.554303 3.795083 4.370185 3.806237 2.566890 3.137660 2.592007 3.819018 1.787872 0.000000 4.510067 3.389867 4.049446 5.614954 5.483715 2.195606 2.795680 3.515924 2.802498 1.105634 6.925322 7.077034 2.564662 3.804472 4.372333 3.795735 2.593785 3.159786 3.821900 1.787433 1.789694 0.000000 3.632750 4.598640 4.576901 2.045599 4.187031 5.754010 5.028889 5.020530 6.551033 6.932052 1.102329 2.196226 5.895446 4.366569 4.363764 5.883377 7.266627 7.251779 6.053473 6.736087 7.608861 7.606743 0.000000 2.897985 4.176003 4.117365 2.127695 2.783815 5.793310 5.090675 5.054290 6.934982 6.637638 1.105628 2.191688 5.940889 4.791982 4.759860 5.883642 7.631981 7.606022 6.712523 6.163968 7.336627 7.346092 1.802889 0.000000 4.396983 4.817745 5.925997 3.457727 4.449725 6.788589 5.598312 6.525332 7.720445 7.744236 2.167883 1.106220 6.119499 5.084859 6.116586 7.539170 8.157633 8.620002 7.356150 7.395369 8.645682 8.165636 2.538273 2.543007 0.000000 3.116305 3.251184 4.802165 2.827019 3.151236 5.521393 4.272006 5.477201 6.625446 6.264691 2.187275 1.104233 4.714339 4.047273 5.333715 6.517761 6.980984 7.543297 6.483646 5.830892 7.226083 6.618011 3.114356 2.531535 1.787588 0.000000 3.787484 3.746682 5.181970 2.751094 4.423443 5.452128 4.165845 5.424370 6.195696 6.546644 2.184354 1.103654 4.622491 3.502411 4.965129 6.497554 6.550485 7.161098 5.774609 6.404247 7.475016 6.874763 2.547960 3.109895 1.791342 1.794568 0.000000 C7H15O4P 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 0 179.04626099999996 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:8.1,12.4/rA:27P4OOOO1CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s3s6;s6;s6;s4;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4527056 0.5321744 0.4910023 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= 5671 NPrTT= 27791 LenC2= 5346 LenP2D= 17611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -916.599577117421 -916.322877132554 0.276699984867 -916.715694715292 -0.392817582739 -916.006092040091 0.709602675201 -917.057488735187 -1.051396695096 -917.074416939066 -0.016928203879 -917.077835609718 -0.003418670652 -917.078083173856 -0.000247564138 -917.078112087329 -0.000028913473 -917.078114350967 -0.000002263638 -917.078084923164 0.000029427804 -917.078084922145 0.000000001019 -917.078085142030 -0.000000219886 -917.078085315162 -0.000000173131 -917.078085343596 -0.000000028434 -917.078085345507 -0.000000001912 -917.078085345573 -0.000000000066 -917.078085345602 -0.000000000029 -917.078085345594 0.000000000008 -917.078085346 19 9.132129959610e+02 -4.024758884719e+03 1.261182772401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 1.26D+02 3.52D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 3.28D+01 1.62D+00. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 6.30D-02 6.01D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 1.54D-05 4.95D-04. 46 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 1.34D-09 5.36D-06. 5 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 2.81D-13 6.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.556 -3.819 101.965 1.196 -2.234 92.718 194.442 -18.255 186.336 7.930 -10.199 167.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.800S 2018-03-15T13:28:52.000+01:00 -76.51775 -18.79771 -18.79708 -18.79606 -18.75396 -9.96690 -9.96668 -9.96240 -9.94018 -9.90898 -9.89583 -9.89227 -6.48706 -4.70337 -4.70315 -4.70305 -0.98843 -0.93480 -0.93060 -0.88831 -0.76477 -0.69463 -0.64214 -0.63557 -0.63421 -0.58954 -0.54699 -0.49322 -0.46758 -0.45756 -0.44260 -0.43160 -0.42185 -0.40804 -0.39194 -0.38036 -0.37531 -0.36782 -0.35601 -0.34685 -0.33843 -0.33389 -0.33268 -0.31855 -0.30614 -0.30201 -0.29333 -0.26122 -0.25751 -0.25145 -0.24602 -0.24204 -0.06366 0.00435 0.01658 0.04421 0.06339 0.07242 0.09078 0.09680 0.10127 0.10936 0.11136 0.11532 0.12312 0.12953 0.14415 0.14460 0.15437 0.16118 0.16260 0.17576 0.18379 0.18558 0.19481 0.19580 0.19688 0.21527 0.21708 0.24924 0.25783 0.26093 0.27134 0.28248 0.29595 0.29789 0.29877 0.32091 0.33258 0.33585 0.35971 0.37085 0.38253 0.39187 0.39693 0.42119 0.43522 0.45639 0.46266 0.48524 0.49349 0.51639 0.54464 0.57475 0.65355 0.67698 0.73494 0.74963 0.76627 0.77634 0.78965 0.81150 0.83902 0.87732 0.91222 0.91590 0.94934 0.95357 0.96165 0.97710 0.98759 1.00260 1.01668 1.04638 1.04838 1.07017 1.07439 1.08947 1.11818 1.12077 1.13180 1.15358 1.16003 1.22391 1.23627 1.24410 1.28035 1.32662 1.52896 1.59067 1.62310 1.78495 4.62954 4.66623 4.76320 6.22041 22.44225 22.46656 22.56285 22.60350 22.60906 22.63308 22.65104 41.44367 41.45815 41.49691 41.56557 166.57569 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 P O O O O C C C C C C C H H H H H H H H H H H H H H H 1.399563 -0.474197 -0.480455 -0.521098 -0.597721 0.231451 -0.344973 -0.340923 -0.714418 -0.671772 -0.258029 -0.648001 0.234647 0.225659 0.230586 0.234949 0.224494 0.224953 0.215250 0.253546 0.207888 0.207619 0.227746 0.240744 0.218048 0.251242 0.223200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O C C C C C C C 1.399563 -0.474197 -0.480455 -0.521098 -0.597721 0.231451 0.115333 0.124612 -0.049721 -0.002719 0.210461 0.044489 0.00000 9.17950758e-01 -1.94823986e+00 4.93433640e-01 1.33556150e+02 -3.81903867e+00 1.01964774e+02 1.19630574e+00 -2.23437393e+00 9.27179299e+01 -29.3326 -8.1074 -0.0019 -0.0011 0.0005 8.6073 14.6888 48.2027 56.6196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.9720 48.0149 56.5693 116.2629 144.7229 147.4100 178.4029 201.9520 225.1764 230.9530 250.9729 270.8080 292.4680 323.7485 361.0208 381.8350 395.9892 399.4081 445.8275 457.8136 545.3533 597.8056 671.6395 682.8718 763.9073 798.3301 857.7923 887.6477 906.9305 917.4678 934.2863 939.9910 955.5488 1014.4051 1016.9996 1025.5547 1083.4100 1091.3548 1142.1982 1165.7323 1184.4305 1188.2809 1268.6447 1274.3337 1302.8465 1323.9961 1350.5801 1352.7210 1380.7466 1391.8930 1401.0764 1444.6413 1455.4379 1460.7152 1463.4982 1463.8304 1472.3921 1477.9254 1479.6578 1484.6805 2973.3603 2984.0991 2987.5006 2988.5996 2997.1684 3017.6868 3067.9496 3073.2874 3076.9805 3080.3697 3086.2527 3086.4133 3090.7159 3098.8440 3110.0119 2.9165 2.9925 3.5148 3.0648 1.2340 2.2130 2.3459 1.0657 5.9470 1.6157 2.7400 3.0721 4.8316 4.4700 4.8839 2.5922 2.3599 2.9335 4.4911 4.1636 6.4952 5.5603 9.1254 8.4167 3.7548 1.1173 3.4611 3.0026 2.2708 2.6166 1.5173 1.4140 5.9361 2.8913 1.4013 1.8535 12.5963 2.1878 1.5562 1.7803 1.2312 1.9261 1.1160 2.3390 1.9269 1.1853 1.2461 1.2585 1.1961 1.2266 1.1962 1.0809 1.0687 1.0437 1.0470 1.0679 1.0752 1.0609 1.0557 1.0615 1.0360 1.0383 1.0361 1.0607 1.0617 1.0610 1.0995 1.1002 1.1002 1.1015 1.1004 1.1004 1.1042 1.0987 1.1053 0.0012 0.0041 0.0066 0.0244 0.0152 0.0283 0.0440 0.0256 0.1777 0.0508 0.1017 0.1327 0.2435 0.2760 0.3750 0.2227 0.2180 0.2757 0.5259 0.5142 1.1381 1.1708 2.4254 2.3124 1.2910 0.4195 1.5005 1.3939 1.1005 1.2977 0.7803 0.7361 3.1934 1.7530 0.8539 1.1486 8.7112 1.5353 1.1962 1.4254 1.0176 1.6024 1.0582 2.2380 1.9271 1.2242 1.3392 1.3568 1.3436 1.4001 1.3835 1.3291 1.3339 1.3120 1.3212 1.3483 1.3734 1.3652 1.3619 1.3786 5.3965 5.4475 5.4482 5.5820 5.6192 5.6928 6.0974 6.1225 6.1373 6.1578 6.1753 6.1763 6.2145 6.2164 6.2986 2.1673 0.8358 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