Gaussian 09 GINC-KIMIK2063 CBGUSER 000182298 EM64L-G09RevD.01 17-Oct-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,9,7,12,11,10,8,6,3,5,4,2,1/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:33ONCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s1s3;s3;s5;s6;s10s11;s6;s7;s3;s2;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6605.inp" -scrdir="/scratch/" chk=000182298.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 000182298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 8 33 3 4 16 8 9 15 5 6 7 10 11 13 14 17 18 19 20 21 22 23 12 24 12 25 26 27 28 29 30 31 32 1.4336 0.9794 1.4979 1.4478 1.0284 1.5492 1.5316 1.1226 1.4143 1.4175 1.5072 1.4021 1.4013 1.4953 1.5287 1.1104 1.1094 1.1059 1.1042 1.0953 1.0991 1.0958 1.3946 1.0886 1.3961 1.0885 1.0882 1.0974 1.1021 1.0981 1.0965 1.0952 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 3 3 4 2 2 2 8 8 9 2 2 5 4 4 7 4 4 11 5 5 5 14 14 17 1 1 1 3 3 19 3 3 3 21 21 22 5 5 12 6 6 12 10 10 11 6 6 6 27 27 28 7 7 7 30 30 31 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 33 4 16 16 8 9 15 9 15 15 5 6 6 7 10 10 11 13 13 14 17 18 17 18 18 3 19 20 19 20 20 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 109.8311 114.6685 110.0219 111.1157 107.2528 113.1183 108.8791 110.6533 107.8834 108.9085 121.6164 118.4217 119.8222 122.0878 119.4808 118.4256 119.3087 121.6868 119.0002 111.1944 110.0108 111.0949 109.556 110.1617 104.6195 112.1021 102.8318 109.2696 111.0975 111.185 110.0453 111.7859 111.2141 111.3245 108.5004 107.3186 106.46 120.6388 119.65 119.7112 120.7383 119.6596 119.5997 119.991 120.057 119.9511 112.2334 111.2012 111.3148 106.9487 107.3885 107.5 111.8399 111.3631 111.1556 107.876 106.7152 107.6622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 33 33 33 4 4 4 16 16 16 3 3 16 16 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 2 2 6 6 2 2 5 5 4 4 4 10 10 10 4 4 7 7 4 4 13 13 4 4 4 11 11 11 5 5 5 17 17 17 18 18 18 5 5 24 24 6 6 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 3 19 20 8 9 15 8 9 15 5 6 5 6 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 7 10 7 10 11 13 11 13 14 17 18 14 17 18 12 24 12 24 12 25 12 25 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 10 26 10 26 -71.7319 168.8646 51.9901 152.4288 -85.2841 35.9394 -81.4641 40.8231 162.0465 108.8974 -75.4076 -16.6411 159.054 64.734 179.1656 -57.9086 -59.0752 55.3564 178.2821 -178.122 -63.6904 59.2353 52.9104 -68.5359 172.9217 173.2786 51.8323 -66.7101 -68.2964 170.2573 51.7149 -2.7506 176.3659 -178.3864 0.73 -177.3273 1.9082 -1.5528 177.6828 87.9953 -150.4511 -35.0851 -91.1302 30.4234 145.7895 0.5341 -179.503 179.683 -0.3541 1.1342 -179.439 -178.122 1.3048 -155.834 -36.0747 83.7646 23.4039 143.1632 -96.9975 -57.6314 -178.419 61.5345 -179.45 59.7624 -60.2841 65.9828 -54.8048 -174.8513 -0.9672 179.3883 179.0699 -0.5746 0.1206 179.7654 -179.3066 0.3383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 7118 LenP2D= 23876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.23D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00279 0.00356 0.00396 0.00413 0.00678 0.01304 0.01378 0.01479 0.01628 0.01756 0.02049 0.02100 0.02118 0.02135 0.02154 0.02387 0.02516 0.04037 0.04255 0.04839 0.05207 0.05379 0.05432 0.05534 0.05587 0.05623 0.05736 0.06266 0.07080 0.07300 0.09448 0.11691 0.12850 0.13690 0.13912 0.14748 0.15747 0.15912 0.15994 0.15996 0.15999 0.16000 0.16017 0.16021 0.16074 0.16151 0.16178 0.16580 0.17192 0.18645 0.21184 0.22050 0.22613 0.23470 0.24104 0.24509 0.24970 0.25720 0.28566 0.29165 0.30643 0.31379 0.31867 0.32426 0.32605 0.32736 0.33063 0.33100 0.33496 0.33580 0.33833 0.33897 0.33969 0.34017 0.34142 0.34167 0.34230 0.34358 0.34946 0.34982 0.35072 0.36163 0.36818 0.40570 0.41747 0.43116 0.43255 0.45393 0.46032 0.46585 0.50720 0.52035 RFO step: Lambda=-9.35212803D-08. 1 2 3 0.00115381 0.00000107 0.00000000 0.00000087 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.77096 1.88287 2.83523 2.70889 1.93688 2.93828 2.92073 2.08719 2.71291 2.70716 2.88250 2.67367 2.67575 2.87052 2.93866 2.08924 2.09664 2.08406 2.09524 2.08841 2.09150 2.08881 2.66554 2.07341 2.66594 2.07309 2.06963 2.08538 2.08850 2.09246 2.09025 2.08908 2.08723 1.83494 2.12415 1.92509 1.96165 1.90301 1.92918 1.88581 1.94201 1.90492 1.89792 2.08714 2.10154 2.09338 2.12544 2.07882 2.07855 2.07386 2.12902 2.07861 1.97651 1.89893 1.93772 1.88972 1.90900 1.84679 1.93113 1.84260 1.92729 1.93455 1.92514 1.90145 1.93812 1.92392 1.93352 1.90330 1.88584 1.87760 2.11802 2.07252 2.09258 2.12320 2.06945 2.09020 2.07808 2.10330 2.10169 1.92531 1.93086 1.97499 1.89064 1.86785 1.87090 1.95660 1.93702 1.92640 1.88388 1.86805 1.88913 -0.98533 -3.07938 1.15114 2.30521 -1.83794 0.23685 -1.62339 0.51664 2.59143 2.13420 -1.05837 -0.20583 2.88478 0.75865 2.79668 -1.37908 -1.37366 0.66438 2.77180 2.81499 -1.43016 0.67727 0.96681 -1.14448 3.06252 3.08389 0.97261 -1.10358 -1.10061 3.07128 0.99509 0.01136 3.12330 -3.07950 0.03245 -3.13757 -0.05906 -0.04714 3.03137 1.39576 -2.78526 -0.75973 -1.71619 0.38597 2.41151 0.00529 3.13416 3.11804 -0.03628 0.02503 3.13907 -3.05534 0.05870 -2.77567 -0.68404 1.41566 0.30268 2.39430 -1.78918 -1.03657 3.13853 1.04411 3.13923 1.03114 -1.06328 1.13462 -0.97347 -3.06789 -0.02753 3.12991 3.12692 0.00118 0.01208 3.13783 -3.10164 0.02412 0.00009 -0.00005 -0.00003 -0.00004 -0.00001 -0.00006 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00002 0.00005 -0.00021 -0.00007 0.00012 -0.00008 0.00001 0.00007 0.00008 -0.00003 0.00000 -0.00002 0.00000 0.00009 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 -0.00002 -0.00005 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00029 -0.00001 0.00007 0.00029 -0.00004 -0.00012 -0.00020 0.00025 -0.00018 0.00006 0.00006 -0.00010 -0.00014 0.00005 0.00009 0.00006 -0.00004 -0.00001 0.00012 0.00010 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-0.00009 0.00000 -0.00040 0.00010 0.00001 0.00003 0.00008 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00005 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00008 -0.00004 0.00000 0.00001 0.00001 0.00029 0.00007 0.00015 0.00026 -0.00007 0.00014 0.00015 -0.00010 -0.00019 0.00007 0.00004 0.00002 -0.00007 -0.00008 0.00004 0.00004 0.00003 -0.00005 0.00001 0.00013 -0.00002 -0.00005 -0.00018 0.00011 -0.00001 -0.00015 -0.00010 -0.00005 -0.00009 0.00017 0.00021 0.00001 0.00013 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00009 0.00012 -0.00003 0.00000 -0.00003 -0.00005 -0.00001 -0.00163 -0.00138 -0.00155 -0.00050 -0.00059 -0.00033 0.00018 0.00010 0.00035 0.00031 0.00024 -0.00033 -0.00041 0.00165 0.00139 0.00170 0.00159 0.00132 0.00164 0.00168 0.00142 0.00173 0.00015 0.00010 0.00010 0.00010 0.00004 0.00004 -0.00015 -0.00020 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0.00003 -0.00001 -0.00003 0.00012 -0.00009 0.00003 0.00002 -0.00005 0.00013 0.00006 0.00008 -0.00025 0.00007 -0.00011 0.00028 -0.00001 -0.00005 -0.00012 -0.00010 -0.00002 -0.00160 -0.00141 -0.00143 -0.00142 -0.00158 -0.00164 -0.00029 -0.00045 -0.00051 0.00021 0.00062 -0.00086 -0.00045 0.00198 0.00162 0.00213 0.00189 0.00154 0.00204 0.00218 0.00182 0.00233 -0.00005 -0.00007 0.00002 0.00010 0.00007 0.00017 -0.00008 -0.00010 -0.00001 0.00037 0.00080 -0.00003 0.00040 -0.00064 -0.00068 -0.00023 -0.00027 0.00018 -0.00008 -0.00008 -0.00025 -0.00051 -0.00051 -0.00033 -0.00004 0.00008 0.00038 -0.00001 0.00011 0.00003 0.00015 -0.00199 -0.00218 -0.00223 -0.00204 -0.00222 -0.00227 -0.00034 -0.00037 -0.00031 -0.00034 -0.00037 -0.00031 -0.00020 -0.00023 -0.00017 0.00008 0.00005 -0.00021 -0.00025 0.00009 0.00013 -0.00003 0.00000 2.77154 1.88276 2.83511 2.70859 1.93681 2.93800 2.92075 2.08722 2.71301 2.70732 2.88243 2.67363 2.67569 2.87048 2.93877 2.08924 2.09665 2.08403 2.09513 2.08838 2.09150 2.08879 2.66553 2.07338 2.66600 2.07306 2.06964 2.08539 2.08858 2.09238 2.09023 2.08908 2.08722 1.83520 2.12451 1.92523 1.96198 1.90323 1.92928 1.88583 1.94171 1.90499 1.89781 2.08724 2.10163 2.09322 2.12523 2.07891 2.07868 2.07395 2.12894 2.07860 1.97676 1.89900 1.93762 1.88935 1.90911 1.84679 1.93098 1.84237 1.92708 1.93457 1.92546 1.90166 1.93823 1.92402 1.93348 1.90321 1.88585 1.87749 2.11800 2.07255 2.09257 2.12317 2.06958 2.09012 2.07811 2.10332 2.10165 1.92543 1.93093 1.97507 1.89040 1.86792 1.87078 1.95688 1.93701 1.92636 1.88376 1.86795 1.88911 -0.98692 -3.08079 1.14971 2.30380 -1.83952 0.23522 -1.62368 0.51619 2.59092 2.13442 -1.05775 -0.20669 2.88433 0.76063 2.79830 -1.37695 -1.37176 0.66591 2.77384 2.81717 -1.42834 0.67959 0.96676 -1.14455 3.06254 3.08399 0.97268 -1.10341 -1.10069 3.07118 0.99509 0.01173 3.12411 -3.07953 0.03284 -3.13821 -0.05974 -0.04737 3.03110 1.39594 -2.78534 -0.75981 -1.71644 0.38547 2.41099 0.00496 3.13412 3.11812 -0.03590 0.02501 3.13917 -3.05531 0.05885 -2.77766 -0.68623 1.41344 0.30065 2.39208 -1.79144 -1.03691 3.13816 1.04380 3.13889 1.03077 -1.06359 1.13442 -0.97370 -3.06806 -0.02745 3.12996 3.12671 0.00094 0.01217 3.13796 -3.10167 0.02412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.005360 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.750255e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 8 33 3 4 16 8 9 15 5 6 7 10 11 13 14 17 18 19 20 21 22 23 12 24 12 25 26 27 28 29 30 31 32 1.4663 0.9964 1.5003 1.4335 1.025 1.5549 1.5456 1.1045 1.4356 1.4326 1.5254 1.4148 1.4159 1.519 1.5551 1.1056 1.1095 1.1028 1.1088 1.1051 1.1068 1.1054 1.4105 1.0972 1.4108 1.097 1.0952 1.1035 1.1052 1.1073 1.1061 1.1055 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 3 3 4 2 2 2 8 8 9 2 2 5 4 4 7 4 4 11 5 5 5 14 14 17 1 1 1 3 3 19 3 3 3 21 21 22 5 5 12 6 6 12 10 10 11 6 6 6 27 27 28 7 7 7 30 30 31 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 33 4 16 16 8 9 15 9 15 15 5 6 6 7 10 10 11 13 13 14 17 18 17 18 18 3 19 20 19 20 20 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 105.1345 121.7049 110.2998 112.3943 109.0344 110.5338 108.0487 111.2693 109.144 108.7427 119.5842 120.4095 119.9418 121.779 119.1076 119.092 118.8235 121.9841 119.0955 113.2458 108.8006 111.023 108.2728 109.3777 105.813 110.6457 105.5734 110.4258 110.8414 110.3025 108.9448 111.0459 110.2326 110.7824 109.0509 108.0504 107.5784 121.3534 118.7466 119.896 121.6506 118.5709 119.7598 119.0652 120.5103 120.4182 110.312 110.6302 113.1588 108.326 107.02 107.1945 112.1048 110.9831 110.3749 107.9384 107.0311 108.2391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 33 33 33 4 4 4 16 16 16 3 3 16 16 2 2 2 9 9 9 15 15 15 2 2 2 8 8 8 15 15 15 2 2 6 6 2 2 5 5 4 4 4 10 10 10 4 4 7 7 4 4 13 13 4 4 4 11 11 11 5 5 5 17 17 17 18 18 18 5 5 24 24 6 6 25 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 8 8 8 3 3 3 3 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 3 19 20 8 9 15 8 9 15 5 6 5 6 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 7 10 7 10 11 13 11 13 14 17 18 14 17 18 12 24 12 24 12 25 12 25 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 10 26 10 -56.4551 -176.4353 65.9557 132.079 -105.3061 13.5707 -93.0135 29.6013 148.4782 122.2808 -60.64 -11.7933 165.2859 43.4674 160.2382 -79.0154 -78.7048 38.066 158.8125 161.2873 -81.9418 38.8046 55.3941 -65.5739 175.4693 176.6941 55.7262 -63.2306 -63.0606 175.9715 57.0146 0.6507 178.952 -176.4424 1.859 -179.7697 -3.3838 -2.7009 173.6849 79.9713 -159.5837 -43.5293 -98.3303 22.1147 138.1691 0.3028 179.574 178.6504 -2.0785 1.4339 179.8553 -175.058 3.3634 -159.0339 -39.1928 81.1115 17.3424 137.1835 -102.5122 -59.3909 179.8246 59.823 179.8647 59.0802 -60.9214 65.0089 -55.7756 -175.7773 -1.5775 179.3308 179.1596 0.0679 0.6921 179.7847 -177.7108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,13,9,7,12,11,10,8,6,3,5,4,2,1/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:33ONCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s1s3;s3;s5;s6;s10s11;s6;s7;s3;s2;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933300 0.000000 2.475203 1.497946 0.000000 4.371762 1.447755 2.479938 0.000000 5.266327 2.498627 3.505180 1.414326 0.000000 5.186343 2.461506 3.178306 1.417547 2.450275 0.000000 5.158164 2.974866 3.884918 2.556696 1.507190 3.848203 0.000000 1.433626 2.453651 1.549201 3.732662 4.855916 4.263855 5.120608 0.000000 2.961834 2.528099 1.531612 3.274071 3.786365 4.228652 3.709033 2.533708 0.000000 6.624719 3.769879 4.707319 2.432726 1.402131 2.809380 2.499902 6.099902 4.988999 0.000000 6.560351 3.744428 4.466386 2.432627 2.807046 1.401261 4.313467 5.642614 5.319437 2.416654 0.000000 7.177977 4.255279 5.096417 2.809067 2.429768 2.431527 3.793134 6.428995 5.640267 1.394562 1.396076 0.000000 4.974256 2.892382 3.236798 2.544064 3.832964 1.495321 5.100000 3.858444 4.592827 4.303867 2.496238 3.788344 0.000000 5.429942 3.543757 4.734879 3.354189 2.504902 4.581995 1.528702 5.677904 4.761639 3.325584 5.061515 4.552174 5.730933 0.000000 3.415207 2.142984 1.122623 2.583539 3.719566 2.799820 4.429652 2.174496 2.172671 4.683148 3.993202 4.793500 2.663676 5.428852 0.000000 2.802803 1.028445 2.087212 2.055841 2.590139 3.305070 2.524412 2.834114 2.620567 3.970587 4.463573 4.729516 3.876880 2.849443 2.985579 0.000000 6.101579 3.987977 4.724341 3.414900 2.156422 4.576466 1.110447 6.043554 4.299999 2.629901 4.791797 4.002982 5.923237 2.169436 5.171115 3.585637 0.000000 4.378366 2.686293 3.265398 2.746120 2.169309 4.132748 1.109370 4.434605 2.801726 3.365662 4.847751 4.547391 5.187389 2.176392 3.964584 2.114538 1.756603 0.000000 1.995608 3.432499 2.203714 4.606414 5.696789 5.051316 5.931658 1.105876 2.761327 6.903825 6.383060 7.196175 4.546632 6.613043 2.545996 3.810620 6.764198 5.147241 0.000000 2.078340 2.695500 2.203586 3.859372 5.140068 4.097426 5.616698 1.104240 3.500930 6.291255 5.482726 6.436052 3.374451 6.041656 2.516741 3.241021 6.608034 5.100326 1.810923 0.000000 3.931990 2.761242 2.188806 3.033689 3.187639 4.050539 3.069776 3.498226 1.095339 4.258708 4.919505 5.009211 4.732643 4.352178 2.581160 2.818105 3.458690 2.251179 3.805692 4.358922 0.000000 2.580902 2.872676 2.184496 3.839537 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85954 0.94422 0.89307 1.19732 1.10637 1.15575 0.45169 0.33945 0.35812 1.15933 0.83091 0.82683 0.81890 0.92081 1.01512 1.11655 0.12416 0.19083 0.40492 1.17440 0.81405 0.73441 0.56128 0.84756 0.89650 0.83215 0.03512 0.14861 0.02699 1.17437 0.81378 0.75559 0.40501 0.82490 0.93346 0.81932 -0.00015 0.05350 0.19432 1.17434 0.81387 0.75299 0.37776 0.92097 0.89806 0.78791 -0.15305 -0.15798 0.17593 1.17435 0.81388 0.75651 0.36360 0.91580 0.90181 0.78396 -0.10767 -0.13452 0.16392 1.17422 0.81417 0.71745 0.70384 0.92774 0.87451 0.88659 0.24129 0.12034 0.13773 1.17441 0.81416 0.74575 0.60803 0.89164 0.77563 0.92181 0.13424 0.08035 0.21692 1.17420 0.81428 0.72382 0.69273 0.93039 0.90878 0.89097 0.21757 0.20522 0.17340 1.17435 0.81402 0.75143 0.53838 0.91834 0.92723 0.78964 0.08921 0.17272 0.25737 1.17436 0.81402 0.75133 0.54231 0.91587 0.92851 0.78762 0.07152 0.19527 0.24470 1.17436 0.81412 0.75316 0.50902 0.93403 0.91434 0.78207 0.15601 -0.01029 0.22507 1.17415 0.81427 0.72245 0.72903 0.92838 0.90223 0.91933 0.23235 0.19506 0.22213 1.17423 0.81433 0.72769 0.67045 0.92892 0.90936 0.87957 0.24633 0.19685 0.14211 0.51086 0.26995 0.50646 0.22954 0.51293 0.26202 0.51524 0.26180 0.51656 0.28065 0.51714 0.27037 0.51464 0.24809 0.50931 0.25916 0.51331 0.26652 0.52070 0.24085 0.52069 0.24249 0.52040 0.25362 0.51409 0.25825 0.50772 0.24524 0.51351 0.26438 0.51582 0.26804 0.51553 0.26108 0.51303 0.25387 0.49384 0.16711 0.8773 -0.1528 0.2752 0.9321 -94.8981 -78.6854 -86.7836 -2.7682 0.2347 0.2740 -8.1091 8.1037 0.0054 -2.7682 0.2347 0.2740 101.1642 3.5950 -2.1491 9.0151 13.9078 11.6002 -8.7283 -2.5831 -2.2773 -8.9311 -2708.2097 -1354.4800 -413.0987 -19.5854 -15.4596 44.9310 33.0653 16.2824 50.0763 -598.7613 -463.6018 -299.0416 24.0710 3.1161 8.8523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,13,9,7,12,11,10,8,6,3,5,4,2,1/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:33ONCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s1s3;s3;s5;s6;s10s11;s6;s7;s3;s2;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762109 0.000000 2.485060 1.500337 0.000000 4.121371 1.433485 2.562513 0.000000 5.173813 2.479488 3.671419 1.435610 0.000000 4.761382 2.487182 3.208547 1.432570 2.483188 0.000000 5.271888 2.947102 4.089151 2.587309 1.525351 3.893753 0.000000 1.466329 2.488026 1.554872 3.697622 4.933450 4.093604 5.319107 0.000000 3.180159 2.503315 1.545582 3.511525 4.184323 4.431110 4.135142 2.559290 0.000000 6.477469 3.765823 4.876124 2.457413 1.414843 2.839176 2.535173 6.140936 5.440546 0.000000 6.161207 3.768919 4.539345 2.452149 2.832365 1.415947 4.356721 5.500936 5.621036 2.431726 0.000000 6.910227 4.280921 5.238996 2.847564 2.463368 2.468102 3.846089 6.390451 6.058460 1.410540 1.410757 0.000000 4.389854 2.964161 3.205270 2.581656 3.888203 1.519015 5.164173 3.556575 4.671766 4.354429 2.530627 3.841940 0.000000 5.217671 3.444897 4.767640 3.362369 2.572414 4.618789 1.555073 5.662820 4.937129 3.474767 5.150095 4.702332 5.730114 0.000000 3.407117 2.120789 1.104495 2.615127 3.794651 2.834630 4.517292 2.182641 2.169278 4.770621 4.056010 4.886324 2.720858 5.407779 0.000000 2.824228 1.024951 2.090105 2.055459 2.560306 3.344735 2.456099 2.969344 2.519948 3.963128 4.498564 4.759858 3.958294 2.741094 2.929115 0.000000 6.348211 3.986933 5.029003 3.454888 2.153131 4.625029 1.105580 6.343220 4.915528 2.613250 4.817434 4.014057 6.005878 2.172251 5.351021 3.530581 0.000000 4.808439 2.728269 3.549336 2.812215 2.184473 4.206048 1.109495 4.815558 3.253142 3.365718 4.892916 4.576073 5.308627 2.189554 4.080828 2.099178 1.766861 0.000000 2.057833 3.429595 2.203190 4.640983 5.823296 5.031029 6.109699 1.102837 2.662495 7.040922 6.411069 7.302698 4.435733 6.522249 2.680127 3.803738 7.085056 5.461757 0.000000 2.124673 2.903514 2.200752 3.830325 5.205682 3.838609 5.849928 1.108752 3.492851 6.261593 5.204312 6.276376 2.929084 6.177602 2.403586 3.607815 6.880125 5.510903 1.799874 0.000000 4.120225 2.736129 2.199310 3.362771 3.705641 4.376852 3.565659 3.525594 1.105141 4.862529 5.371650 5.588055 4.932728 4.627267 2.541283 2.668390 4.166642 2.637441 3.730454 4.355055 0.000000 2.867646 2.805502 2.190191 4.010444 4.558167 5.092811 4.194978 2.774003 1.106772 5.914282 6.321990 6.682210 5.346206 4.703300 3.090717 2.452537 5.010582 3.248171 2.843030 3.844572 1.801323 0.000000 3.679076 3.465319 2.196129 4.421007 5.167039 5.144666 5.186549 2.842128 1.105351 6.345781 6.318808 6.850964 5.180970 6.037873 2.498275 3.597714 5.902025 4.279072 2.519524 3.721031 1.788898 1.784849 0.000000 7.326287 4.643779 5.770137 3.447618 2.167672 3.936343 2.709993 7.078143 6.145177 1.097199 3.428572 2.176292 5.451048 3.571807 5.725020 4.662029 2.345666 3.628412 7.952899 7.277320 5.449924 6.539635 7.065918 0.000000 6.821597 4.649420 5.263573 3.441712 3.929183 2.166596 5.453206 6.070481 6.437263 3.427225 1.097031 2.174880 2.704657 6.202057 4.649451 5.460541 5.893348 5.974994 6.943668 5.599886 6.255057 7.194153 7.033850 4.337244 0.000000 7.994308 5.376118 6.306656 3.942739 3.454682 3.457789 4.716050 7.455725 7.096873 2.181212 2.180426 1.095202 4.709537 5.534329 5.891608 5.837157 4.695899 5.502265 8.357321 7.294055 6.570388 7.742003 7.857433 2.513454 2.509910 0.000000 5.323518 4.012136 4.302412 3.460697 4.618590 2.165407 5.993072 4.536359 5.766974 4.813052 2.620811 4.013662 1.103538 6.502000 3.761203 4.977382 6.770671 6.259043 5.380573 3.764318 6.000359 6.448054 6.237369 5.884436 2.352957 4.691122 0.000000 3.564713 2.716302 3.020677 2.777094 4.144214 2.170679 5.218521 2.973603 4.560759 4.838483 3.349953 4.541635 1.105189 5.524000 2.885876 3.629097 6.179949 5.315774 3.942010 2.270707 5.011921 5.043631 5.117387 5.910537 3.627980 5.469131 1.790583 0.000000 4.428623 3.238964 2.959257 3.081007 4.413598 2.203737 5.615654 3.291995 4.335399 4.946232 3.177825 4.462446 1.107281 6.351751 2.197029 4.262094 6.433197 5.569615 3.958576 2.659197 4.650680 5.144357 4.626548 6.031131 3.285739 5.311161 1.777414 1.780741 0.000000 4.309454 2.929012 4.272368 3.164723 2.858992 4.377560 2.221772 4.917745 4.628773 3.945329 5.136372 4.979603 5.250506 1.106111 5.024485 2.212719 3.110789 2.590813 5.815537 5.399015 4.570785 4.312293 5.724339 4.292774 6.135056 5.902950 6.042661 4.856130 5.896639 0.000000 5.680479 4.230264 5.403520 4.338804 3.527115 5.658381 2.207166 6.255864 5.302510 4.403822 6.213210 5.704920 6.738558 1.105495 6.136791 3.367302 2.516516 2.514698 7.012490 6.896348 4.965426 4.889604 6.370473 4.332186 7.278018 6.495344 7.554948 6.487021 7.294815 1.788528 0.000000 6.004110 4.141138 5.565815 3.761088 2.835024 4.802201 2.198681 6.436672 5.901941 3.324930 5.082309 4.477107 5.982016 1.104512 6.101098 3.609929 2.518856 3.107208 7.369893 6.814224 5.568598 5.745530 7.003501 3.266986 6.076518 5.165847 6.603963 5.825865 6.735556 1.777382 1.790640 0.000000 0.996371 2.296794 2.582587 3.538183 4.540980 4.205423 4.692761 1.976303 3.489150 5.805386 5.555647 6.247092 3.977886 4.497129 3.481908 2.341991 5.794223 4.414848 2.860766 2.378411 4.250605 3.227594 4.201439 6.644606 6.248702 7.318337 4.874117 3.101598 4.258133 3.527961 5.057438 5.185039 0.000000 0.8784119 0.5030571 0.3763250 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7503 NPrTT= 37479 LenC2= 7106 LenP2D= 23801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.52D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.505795703450 -597.607719635998 -0.101923932548 -597.815847297218 -0.208127661220 -597.823381741675 -0.007534444458 -597.829055184256 -0.005673442581 -597.829722147558 -0.000666963302 -597.829739716163 -0.000017568604 -597.829741969281 -0.000002253119 -597.829867990169 -0.000126020888 -597.829868262322 -0.000000272153 -597.829868238964 0.000000023358 -597.829868356986 -0.000000118021 -597.829868362550 -0.000000005565 -597.829868362739 -0.000000000188 -597.829868362776 -0.000000000037 -597.829868362771 0.000000000005 -597.829868363 16 5.952133116589e+02 -3.241238374733e+03 1.122977353409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45154593e-01 -6.01159496e-02 1.08264887e-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 31 32 33 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 1 1 1 1 -0.013419665 -0.019596798 -0.002663283 0.008674856 -0.000088392 0.009336865 -0.007972971 0.013406203 -0.005597697 -0.007912861 -0.000699879 -0.010144468 -0.001192466 -0.006152494 0.006617381 -0.000115017 0.004285616 -0.000990976 -0.004235996 -0.003214496 0.010557567 -0.000680055 0.013520809 0.010642683 -0.000560928 -0.002858678 0.003784737 0.003487816 -0.002368510 0.000565217 0.002037252 0.003636506 0.000860497 0.012855445 0.001589953 0.001945642 -0.007522545 0.004523791 -0.007800324 0.000077614 -0.006767020 -0.004396608 -0.002446236 -0.009947540 -0.005597677 -0.000552227 -0.000392093 0.000331173 0.000460080 0.001383104 -0.002936221 0.000819438 -0.000573952 -0.001957677 0.003779713 0.003956356 0.000659700 0.004138500 0.005381172 0.001459406 0.005960298 -0.000311462 0.002139894 -0.001894661 -0.003326546 -0.003258096 -0.003426130 0.004380093 0.004272709 0.002332640 -0.004630771 0.002346687 0.001055360 0.005128437 -0.001547404 0.005263447 0.000804591 0.000728304 0.004462098 0.002694681 0.000235556 -0.002794622 -0.002050341 0.000515697 -0.004015529 0.004413713 0.003127120 -0.003510856 0.002875940 -0.004567975 -0.002694537 -0.006689101 0.000463154 0.004669137 0.000290519 -0.001126966 0.004873606 -0.002603414 -0.008004615 0.019596798 0.005393318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.838525202911 -597.838541955706 -0.000016752795 -597.838541485003 0.000000470704 -597.838542164442 -0.000000679440 -597.838542180653 -0.000000016211 -597.838542188863 -0.000000008209 -597.838542189090 -0.000000000228 -597.838542189082 0.000000000008 -597.838542189102 -0.000000000020 -597.838542189 9 5.946760350293e+02 -3.226382873714e+03 1.115791426819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 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 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 -18.749247 -14.006217 -9.940917 -9.937313 -9.936645 -9.907614 -9.906381 -9.904578 -9.895445 -9.894933 -9.893231 -9.891689 -9.890918 -9.889760 -0.919693 -0.846554 -0.765921 -0.717864 -0.700105 -0.678309 -0.642529 -0.616174 -0.609931 -0.571795 -0.546715 -0.525159 -0.508155 -0.467713 -0.439637 -0.433723 -0.422852 -0.409202 -0.397486 -0.385320 -0.383067 -0.371127 -0.365197 -0.362887 -0.348031 -0.344925 -0.336399 -0.329529 -0.325877 -0.321720 -0.307024 -0.299105 -0.293167 -0.286654 -0.269019 -0.246954 -0.210880 -0.207963 -0.174600 -0.027951 -0.024375 0.040052 0.066716 0.076315 0.089306 0.093688 0.099941 0.110670 0.118811 0.124549 0.127774 0.132185 0.135073 0.142306 0.148976 0.150369 0.154196 0.162147 0.163192 0.172077 0.177229 0.181037 0.183894 0.187809 0.196718 0.212601 0.217997 0.229347 0.235702 0.245412 0.248349 0.256428 0.265683 0.276219 0.286627 0.292549 0.302763 0.314656 0.318212 0.334427 0.338152 0.345625 0.357042 0.361336 0.370651 0.380992 0.382264 0.392684 0.395917 0.406478 0.411251 0.415073 0.425944 0.434659 0.435832 0.444653 0.451113 0.471703 0.477381 0.503059 0.515843 0.531916 0.544511 0.568408 0.581081 0.602432 0.634777 0.648440 0.650344 0.677531 0.701951 0.724093 0.736636 0.744895 0.809412 0.842893 0.863896 0.872833 0.899514 0.916196 0.936384 0.956074 0.961980 0.979515 0.999768 1.009533 1.020971 1.029970 1.052621 1.072146 1.085921 1.093066 1.095746 1.114563 1.117430 1.134312 1.155042 1.175203 1.182783 1.193982 1.212133 1.231190 1.248946 1.299829 1.337988 1.357743 1.375806 1.449934 1.560377 1.677841 22.320931 22.494266 22.556974 22.590983 22.604515 22.616125 22.641396 22.648286 22.663667 22.706812 22.708863 22.805865 31.554703 41.493283 29.118957 22.047356 15.959428 15.955649 15.958990 15.955418 15.955039 15.957398 15.954809 15.954872 15.955773 15.956317 15.957622 15.955694 2.483243 1.805910 1.526427 1.421398 1.549525 1.481435 1.589753 1.467448 1.524461 1.410891 1.471502 1.406653 1.458181 1.254788 1.494468 1.220679 1.100884 1.175669 1.210956 1.202041 1.078131 0.968025 1.311723 1.282064 1.182001 1.273709 1.251847 1.174161 1.227296 1.270035 1.221960 1.126174 1.352223 1.419017 1.961972 1.420677 2.162662 1.194753 1.559956 1.420320 1.505485 1.495208 1.320371 1.173729 1.078235 1.616188 1.149358 1.351078 1.132614 1.166155 1.173174 1.177434 1.150831 1.109772 1.202828 1.115185 1.409704 1.317845 1.080127 1.128230 1.120486 1.040568 1.332867 1.186626 1.395092 1.424970 1.454464 1.424474 1.346222 1.213655 1.298338 1.347688 1.346619 1.374451 1.267011 1.526338 1.617244 1.764077 1.426592 1.791302 1.529857 1.792238 1.968818 1.824557 1.515798 2.318334 2.248893 1.946630 1.697812 2.425933 2.223966 1.914872 1.755074 1.700690 1.898942 2.038025 2.141420 1.900252 2.246182 2.087941 1.871654 1.678167 2.004040 2.158090 2.126536 2.068433 2.997420 2.384190 2.137052 2.469148 2.109420 2.660782 2.282405 2.498086 2.336321 2.671147 2.965321 2.635534 2.959876 3.021937 3.029346 2.853187 3.006259 2.907528 2.958474 2.850396 2.865085 2.933126 2.719453 2.603649 2.717467 2.641344 2.666898 2.608679 2.748310 2.736540 2.605200 2.684164 2.652264 2.920471 2.744950 2.858298 2.699875 2.966721 2.678884 2.781746 2.951594 2.931334 3.868820 4.731009 57.411728 57.411807 57.408430 57.405571 57.403181 57.401555 57.390017 57.388870 57.385045 57.394153 57.396320 57.383535 80.070306 105.851697 5.946760350293D+02 PT2701.100S 2017-10-17T09:48:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N 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 H H H H -0.437826 -0.408336 -0.071069 0.025914 0.409199 0.368352 -0.597867 -0.362944 -0.731357 -0.432671 -0.425506 -0.251877 -0.839374 -0.689836 0.219192 0.264002 0.225043 0.222963 0.202796 0.212487 0.237269 0.231534 0.220172 0.238455 0.236826 0.225984 0.227662 0.247040 0.222107 0.216137 0.223386 0.233099 0.339044 0.00000 -9.90761 -9.90638 -9.90458 -9.89545 -9.89493 -9.89323 -9.89169 -9.89092 -9.88976 -0.91969 -0.84655 -0.76592 -0.71786 -0.70010 -0.67831 -0.64253 -0.61617 -0.60993 -0.57179 -0.54672 -0.52516 -0.50816 -0.46771 -0.43964 -0.43372 -0.42285 -0.40920 -0.39749 -0.38532 -0.38307 -0.37113 -0.36520 -0.36289 -0.34803 -0.34493 -0.33640 -0.32953 -0.32588 -0.32172 -0.30702 -0.29910 -0.29317 -0.28665 -0.26902 -0.24695 -0.21088 -0.20796 -0.17460 -0.02795 -0.02437 0.04005 0.06672 0.07632 0.08931 0.09369 0.09994 0.11067 0.11881 0.12455 0.12777 0.13218 0.13507 0.14231 0.14898 0.15037 0.15420 0.16215 0.16319 0.17208 0.17723 0.18104 0.18389 0.18781 0.19672 0.21260 0.21800 0.22935 0.23570 0.24541 0.24835 0.25643 0.26568 0.27622 0.28663 0.29255 0.30276 0.31466 0.31821 0.33443 0.33815 0.34563 0.35704 0.36134 0.37065 0.38099 0.38226 0.39268 0.39592 0.40648 0.41125 0.41507 0.42594 0.43466 0.43583 0.44465 0.45111 0.47170 0.47738 0.50306 0.51584 0.53192 0.54451 0.56841 0.58108 0.60243 0.63478 0.64844 0.65034 0.67753 0.70195 0.72409 0.73664 0.74490 0.80941 0.84289 0.86390 0.87283 0.89951 0.91620 0.93638 0.95607 0.96198 0.97952 0.99977 1.00953 1.02097 1.02997 1.05262 1.07215 1.08592 1.09307 1.09575 1.11456 1.11743 1.13431 1.15504 1.17520 1.18278 1.19398 1.21213 1.23119 1.24895 1.29983 1.33799 1.35774 1.37581 1.44993 1.56038 1.67784 22.32093 22.49427 22.55697 22.59098 22.60451 22.61612 22.64140 22.64829 22.66367 22.70681 22.70886 22.80587 31.55470 41.49328 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 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0.89812 0.91203 0.22148 0.20050 0.21949 1.17427 0.81436 0.72613 0.68195 0.92183 0.90193 0.87286 0.23991 0.19476 0.14584 0.51781 0.25800 0.50360 0.20282 0.51477 0.25938 0.51376 0.27881 0.51668 0.27664 0.51805 0.27555 0.50995 0.26248 0.50741 0.26357 0.50978 0.26930 0.51699 0.25289 0.51715 0.25527 0.51643 0.25985 0.51161 0.26072 0.50880 0.25373 0.51062 0.27090 0.51262 0.27485 0.51103 0.26840 0.50980 0.25898 0.48124 0.17547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N 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 H H H H -0.442387 -0.467211 -0.053157 0.066511 0.392557 0.354259 -0.582963 -0.347351 -0.734066 -0.427221 -0.415783 -0.258016 -0.825620 -0.673838 0.224188 0.293585 0.225844 0.207424 0.206684 0.206405 0.227575 0.229013 0.220920 0.230119 0.227576 0.223717 0.227668 0.237469 0.218475 0.212529 0.220571 0.231228 0.343296 0.00000 4.11568041e-01 -3.60435641e-03 5.22530256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0461 -0.0092 1.3281 1.6907 -94.7793 -78.2131 -88.8497 -3.3403 -6.0134 -1.1285 -7.4986 9.0676 -1.5690 -3.3403 -6.0134 -1.1285 86.0336 2.4993 3.8654 8.2715 11.8049 34.2960 -0.7357 -1.1750 -0.9239 -6.1452 -2578.5272 -1372.8145 -449.4075 21.0877 -101.9306 68.8135 39.6995 11.0679 61.2267 -604.1458 -520.1346 -313.2059 15.5822 0.1753 14.5505 0 -597.8385422 4.992E-9 2.917E-5 -5.5750061,6.7415329,-1.1665269,-2.4834617,-4.4708082,-0.8390012 C01 [X(C12H19N1O1)] 0.411568 -0.0036044 0.5225303 @ 0.000041856 -0.000070324 -0.000066849 0.000025380 0.000015010 0.000069567 0.000007651 -0.000020606 -0.000087941 -0.000101389 -0.000009870 -0.000028231 0.000072228 -0.000016376 0.000005225 0.000025047 0.000018242 0.000010039 -0.000011234 0.000027497 -0.000035467 0.000053143 0.000101842 0.000107161 -0.000007116 0.000004344 -0.000008588 -0.000022260 -0.000009204 0.000037366 -0.000014571 0.000016772 -0.000013011 0.000002527 -0.000005801 0.000000053 0.000033159 -0.000011864 0.000047633 0.000002493 0.000000414 0.000028546 -0.000017249 0.000002422 0.000004396 -0.000000303 0.000014112 -0.000004987 -0.000005153 -0.000012933 -0.000003553 -0.000003777 0.000004516 0.000019855 0.000002873 -0.000007990 -0.000006789 0.000001216 -0.000024357 -0.000020252 -0.000017877 -0.000002834 -0.000001741 -0.000008152 -0.000000012 -0.000001572 -0.000009603 -0.000004561 -0.000002313 -0.000002488 0.000002458 -0.000000956 0.000006502 -0.000008010 0.000010582 0.000001583 0.000000274 0.000012735 -0.000004060 0.000005601 -0.000005526 -0.000004358 0.000012524 -0.000025674 -0.000005566 -0.000011855 -0.000014064 0.000008461 -0.000016318 -0.000014499 -0.000001697 -0.000001119 -0.000006180 -0.000000083 -0.000000953 -0.000003721 -0.000047183 0.000008959 -0.000001244 174.13449999999995 AuxInfo=1/0/N:14,13,9,7,12,11,10,8,6,3,5,4,2,1/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:33ONCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s1s3;s3;s5;s6;s10s11;s6;s7;s3;s2;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000182298 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,13,9,7,12,11,10,8,6,3,5,4,2,1/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:33ONCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s1s3;s3;s5;s6;s10s11;s6;s7;s3;s2;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7361.inp" -scrdir="/scratch/" chk=000182298-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 000182298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000078 0.075265 0.025101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.719398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.0768827627 178 412 178 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,13,9,7,12,11,10,8,6,3,5,4,2,1/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:33ONCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s1s3;s3;s5;s6;s10s11;s6;s7;s3;s2;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762109 0.000000 2.485060 1.500337 0.000000 4.121371 1.433485 2.562513 0.000000 5.173812 2.479488 3.671418 1.435610 0.000000 4.761382 2.487181 3.208547 1.432569 2.483188 0.000000 5.271888 2.947102 4.089151 2.587309 1.525352 3.893753 0.000000 1.466329 2.488026 1.554872 3.697621 4.933450 4.093603 5.319107 0.000000 3.180159 2.503315 1.545582 3.511526 4.184323 4.431110 4.135142 2.559291 0.000000 6.477468 3.765823 4.876124 2.457413 1.414843 2.839175 2.535174 6.140936 5.440546 0.000000 6.161207 3.768919 4.539345 2.452149 2.832364 1.415947 4.356722 5.500936 5.621037 2.431726 0.000000 6.910228 4.280921 5.238996 2.847565 2.463368 2.468102 3.846090 6.390450 6.058461 1.410540 1.410757 0.000000 4.389855 2.964161 3.205271 2.581656 3.888202 1.519015 5.164173 3.556575 4.671767 4.354428 2.530627 3.841940 0.000000 5.217671 3.444897 4.767640 3.362369 2.572414 4.618789 1.555072 5.662819 4.937129 3.474767 5.150095 4.702332 5.730114 0.000000 3.407116 2.120789 1.104494 2.615127 3.794650 2.834630 4.517292 2.182641 2.169278 4.770621 4.056010 4.886324 2.720859 5.407779 0.000000 2.824228 1.024951 2.090106 2.055458 2.560305 3.344734 2.456099 2.969344 2.519948 3.963127 4.498563 4.759858 3.958293 2.741094 2.929115 0.000000 6.348211 3.986933 5.029003 3.454888 2.153131 4.625028 1.105579 6.343219 4.915528 2.613250 4.817433 4.014056 6.005877 2.172251 5.351020 3.530581 0.000000 4.808439 2.728270 3.549336 2.812215 2.184473 4.206048 1.109494 4.815558 3.253142 3.365718 4.892916 4.576073 5.308627 2.189554 4.080828 2.099179 1.766861 0.000000 2.057833 3.429595 2.203190 4.640982 5.823296 5.031029 6.109699 1.102838 2.662495 7.040922 6.411069 7.302698 4.435734 6.522249 2.680127 3.803738 7.085056 5.461757 0.000000 2.124673 2.903515 2.200753 3.830325 5.205682 3.838609 5.849929 1.108752 3.492852 6.261593 5.204312 6.276376 2.929084 6.177603 2.403586 3.607815 6.880125 5.510903 1.799874 0.000000 4.120225 2.736130 2.199310 3.362772 3.705642 4.376852 3.565659 3.525594 1.105141 4.862530 5.371651 5.588056 4.932729 4.627268 2.541283 2.668391 4.166642 2.637442 3.730454 4.355056 0.000000 2.867646 2.805502 2.190191 4.010444 4.558167 5.092810 4.194977 2.774003 1.106772 5.914282 6.321990 6.682210 5.346206 4.703300 3.090717 2.452537 5.010582 3.248171 2.843030 3.844573 1.801323 0.000000 3.679076 3.465319 2.196129 4.421008 5.167039 5.144667 5.186548 2.842129 1.105351 6.345782 6.318808 6.850965 5.180971 6.037873 2.498275 3.597715 5.902025 4.279072 2.519525 3.721032 1.788897 1.784850 0.000000 7.326287 4.643779 5.770136 3.447618 2.167672 3.936343 2.709993 7.078142 6.145177 1.097200 3.428572 2.176293 5.451048 3.571807 5.725020 4.662028 2.345665 3.628412 7.952899 7.277321 5.449924 6.539634 7.065918 0.000000 6.821596 4.649419 5.263573 3.441711 3.929182 2.166596 5.453206 6.070480 6.437263 3.427225 1.097031 2.174880 2.704656 6.202056 4.649451 5.460540 5.893347 5.974993 6.943667 5.599886 6.255058 7.194153 7.033850 4.337244 0.000000 7.994308 5.376118 6.306656 3.942740 3.454683 3.457790 4.716051 7.455725 7.096873 2.181212 2.180426 1.095202 4.709537 5.534330 5.891609 5.837157 4.695899 5.502266 8.357321 7.294055 6.570389 7.742004 7.857434 2.513454 2.509910 0.000000 5.323518 4.012136 4.302412 3.460697 4.618590 2.165407 5.993072 4.536359 5.766974 4.813051 2.620810 4.013662 1.103538 6.502000 3.761203 4.977382 6.770670 6.259044 5.380573 3.764318 6.000360 6.448053 6.237369 5.884436 2.352956 4.691122 0.000000 3.564713 2.716301 3.020677 2.777094 4.144213 2.170679 5.218521 2.973602 4.560759 4.838483 3.349953 4.541635 1.105189 5.524000 2.885876 3.629096 6.179948 5.315774 3.942010 2.270707 5.011921 5.043630 5.117387 5.910537 3.627980 5.469132 1.790584 0.000000 4.428622 3.238964 2.959256 3.081007 4.413597 2.203737 5.615654 3.291994 4.335399 4.946231 3.177826 4.462446 1.107282 6.351751 2.197028 4.262093 6.433196 5.569615 3.958575 2.659196 4.650680 5.144356 4.626548 6.031131 3.285740 5.311161 1.777414 1.780740 0.000000 4.309454 2.929012 4.272368 3.164723 2.858992 4.377559 2.221772 4.917745 4.628773 3.945329 5.136372 4.979603 5.250506 1.106111 5.024485 2.212719 3.110789 2.590813 5.815537 5.399016 4.570785 4.312292 5.724339 4.292774 6.135055 5.902950 6.042662 4.856130 5.896639 0.000000 5.680479 4.230264 5.403520 4.338803 3.527114 5.658380 2.207166 6.255864 5.302510 4.403822 6.213210 5.704919 6.738558 1.105495 6.136790 3.367302 2.516516 2.514698 7.012490 6.896349 4.965426 4.889604 6.370473 4.332185 7.278017 6.495344 7.554948 6.487021 7.294814 1.788528 0.000000 6.004110 4.141139 5.565815 3.761089 2.835025 4.802201 2.198681 6.436672 5.901941 3.324931 5.082310 4.477107 5.982016 1.104512 6.101098 3.609929 2.518856 3.107208 7.369894 6.814225 5.568599 5.745530 7.003502 3.266986 6.076518 5.165847 6.603963 5.825865 6.735556 1.777382 1.790639 0.000000 0.996371 2.296794 2.582588 3.538183 4.540980 4.205422 4.692761 1.976302 3.489150 5.805386 5.555647 6.247092 3.977886 4.497129 3.481907 2.341991 5.794223 4.414848 2.860765 2.378411 4.250606 3.227594 4.201439 6.644606 6.248702 7.318337 4.874117 3.101597 4.258132 3.527962 5.057438 5.185039 0.000000 C12H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,13,9,7,12,11,10,8,6,3,5,4,2,1/CRV:5.3,6.3,7.3,9.3,11.3,12.3/rA:33ONCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s1s3;s3;s5;s6;s10s11;s6;s7;s3;s2;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8784119 0.5030571 0.3763250 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= 7503 NPrTT= 37479 LenC2= 7106 LenP2D= 23801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.52D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.533521997373 -597.625811305921 -0.092289308548 -597.818971354580 -0.193160048658 -597.829780946116 -0.010809591537 -597.837429470270 -0.007648524154 -597.838446349130 -0.001016878860 -597.838468135630 -0.000021786500 -597.838471396114 -0.000003260484 -597.838580583032 -0.000109186918 -597.838580870509 -0.000000287478 -597.838580935006 -0.000000064497 -597.838581017632 -0.000000082626 -597.838581022254 -0.000000004622 -597.838581022373 -0.000000000119 -597.838581022418 -0.000000000045 -597.838581022415 0.000000000003 -597.838581022 16 5.946759077703e+02 -3.226382846704e+03 1.115791475149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783530. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.93D+02 1.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 6.46D+01 1.54D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.63D-01 4.28D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 2.35D-05 4.09D-04. 49 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 2.96D-09 6.75D-06. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 2.62D-13 6.23D-08. 1 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 2.56D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 449 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.747 3.650 154.119 -2.948 2.860 95.721 306.684 10.433 274.277 -16.087 5.304 153.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1799.800S 2017-10-17T09:55:46.000+02:00 -18.74925 -14.00621 -9.94092 -9.93731 -9.93665 -9.90762 -9.90638 -9.90457 -9.89545 -9.89494 -9.89323 -9.89170 -9.89091 -9.88976 -0.91969 -0.84655 -0.76592 -0.71786 -0.70011 -0.67831 -0.64253 -0.61618 -0.60993 -0.57179 -0.54672 -0.52516 -0.50815 -0.46771 -0.43964 -0.43373 -0.42285 -0.40920 -0.39749 -0.38532 -0.38307 -0.37113 -0.36520 -0.36289 -0.34803 -0.34493 -0.33640 -0.32953 -0.32588 -0.32172 -0.30702 -0.29911 -0.29316 -0.28665 -0.26902 -0.24695 -0.21088 -0.20796 -0.17459 -0.02795 -0.02437 0.04005 0.06672 0.07631 0.08931 0.09368 0.09993 0.11067 0.11881 0.12454 0.12777 0.13218 0.13507 0.14231 0.14898 0.15036 0.15420 0.16214 0.16320 0.17208 0.17723 0.18103 0.18389 0.18780 0.19673 0.21259 0.21800 0.22935 0.23570 0.24541 0.24835 0.25642 0.26567 0.27623 0.28663 0.29256 0.30276 0.31464 0.31817 0.33442 0.33816 0.34564 0.35705 0.36136 0.37070 0.38100 0.38229 0.39271 0.39592 0.40647 0.41125 0.41508 0.42591 0.43465 0.43587 0.44467 0.45111 0.47173 0.47738 0.50308 0.51586 0.53198 0.54452 0.56839 0.58112 0.60243 0.63478 0.64844 0.65035 0.67751 0.70199 0.72410 0.73669 0.74489 0.80942 0.84290 0.86389 0.87282 0.89951 0.91619 0.93639 0.95606 0.96197 0.97951 0.99977 1.00957 1.02096 1.02997 1.05262 1.07215 1.08592 1.09309 1.09574 1.11456 1.11743 1.13432 1.15502 1.17521 1.18278 1.19402 1.21212 1.23121 1.24895 1.29987 1.33797 1.35774 1.37582 1.44995 1.56044 1.67783 22.32093 22.49426 22.55698 22.59099 22.60451 22.61612 22.64139 22.64829 22.66367 22.70681 22.70886 22.80586 31.55472 41.49328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N 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 H H H H -0.442369 -0.467268 -0.053062 0.066585 0.392649 0.354035 -0.583103 -0.347539 -0.734204 -0.427119 -0.415720 -0.258029 -0.825570 -0.673785 0.224196 0.293598 0.225881 0.207448 0.206717 0.206480 0.227591 0.229030 0.220940 0.230103 0.227560 0.223712 0.227674 0.237473 0.218495 0.212514 0.220570 0.231212 0.343304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.099065 -0.173669 0.171134 0.066585 0.392649 0.354035 -0.149774 0.065658 -0.056643 -0.197015 -0.188160 -0.034317 -0.141928 -0.009489 0.00000 -4.11119043e-01 1.43142078e-02 5.22668609e-01 1.74746618e+02 3.65025682e+00 1.54118957e+02 -2.94830519e+00 2.85964871e+00 9.57206541e+01 -14.0085 -5.6350 -0.0009 -0.0006 -0.0005 8.2191 37.3130 55.1476 79.5017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1464 55.0178 79.4618 85.1316 92.7502 133.7883 182.7079 202.4020 205.2136 217.9076 252.6489 264.3079 290.2815 327.3967 331.2220 383.8172 411.3397 444.0050 466.1170 502.3368 547.6586 552.7000 574.4513 612.8398 679.7344 727.9196 753.4835 775.0864 787.9540 809.1274 840.3495 895.9359 903.7309 914.6919 939.0911 963.9279 969.6458 978.3476 1001.8195 1041.1369 1048.2330 1057.7978 1065.6179 1104.4093 1113.6025 1150.4179 1174.2518 1195.3532 1222.9224 1240.8067 1258.6525 1275.4829 1290.2364 1306.7744 1317.2557 1337.4093 1368.1311 1374.6650 1387.5620 1393.3213 1394.5001 1431.5170 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