Gaussian 09 GINC-KIMIK2025 CBGUSER 000237397 EM64L-G09RevD.01 10-Jan-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 209.58749999999992 0 1 AuxInfo=1/0/N:9,10,6,7,11,12,13,14,4,8,15,5,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:33ClONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7331.inp" -scrdir="/scratch/" chk=000237397.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237397 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 35 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 34.9688527 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 3 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 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 5 31 4 6 7 5 16 17 8 18 9 19 20 10 21 22 11 12 23 24 25 26 27 28 13 29 14 30 15 32 15 33 1.7283 1.4402 0.99 1.4958 1.5015 1.5003 1.5495 1.1084 1.1134 1.5128 1.1153 1.529 1.1116 1.1129 1.5291 1.1113 1.1139 1.4031 1.4025 1.0987 1.0962 1.0949 1.0976 1.0972 1.0951 1.3973 1.0889 1.3969 1.0948 1.3966 1.0891 1.3963 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 3 5 5 16 2 2 2 4 4 8 3 3 3 9 9 19 3 3 3 10 10 21 5 5 11 6 6 6 23 23 24 7 7 7 26 26 27 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 6 7 7 5 16 17 16 17 17 4 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 15 32 32 15 33 33 13 14 14 108.7529 111.2519 111.9307 111.8622 107.3036 114.0366 110.5038 110.5281 108.3491 106.0207 109.6457 106.4659 106.8485 110.9176 111.5428 111.2007 109.8322 112.6901 108.4767 110.193 108.9731 106.5514 109.8225 112.7075 108.3176 110.2688 109.1011 106.4988 119.4654 120.4552 120.0793 110.9764 112.0732 111.0533 106.803 107.8672 107.859 111.1437 112.1334 111.0147 106.8573 107.7396 107.7317 120.2075 120.3342 119.4578 120.2955 119.1256 120.575 118.638 120.7203 120.6414 118.5894 120.6905 120.7199 118.849 118.9628 122.1882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 31 31 31 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 16 16 16 17 17 17 2 2 4 4 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 12 12 5 5 11 11 8 8 29 29 8 8 30 30 11 11 32 32 12 12 33 33 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 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 8 18 5 16 17 5 16 17 9 19 20 9 19 20 10 21 22 10 21 22 2 8 18 2 8 18 2 8 18 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 32 15 32 15 33 15 33 1 14 1 14 1 13 1 13 46.9521 167.0061 -74.078 -91.9294 30.8296 150.1316 142.1049 -95.1362 24.1658 158.8759 -77.8585 39.8688 -75.1205 48.1452 165.8724 -75.3318 48.0371 165.6067 159.0369 -77.5943 39.9753 -64.6298 178.0706 53.5213 170.4658 53.1662 -71.3831 54.7011 -62.5985 172.8522 163.2714 -16.6676 -77.5006 102.5604 47.2424 -132.6966 -52.0886 67.2229 -172.0668 -176.8087 -57.4972 63.2131 66.6132 -174.0753 -53.365 -58.7378 60.7975 -178.6407 176.4741 -63.9906 56.5712 59.8415 179.3768 -60.0614 179.5547 -0.6842 -0.5061 179.255 -179.7228 0.9922 0.3386 -178.9465 0.263 -179.9415 -179.5001 0.2954 0.0656 -179.7959 179.3402 -0.5213 -179.9215 0.15 0.2829 -179.6457 179.7574 -0.3141 -0.3811 179.5474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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= 8515 NPrTT= 41984 LenC2= 7592 LenP2D= 24755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.34D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00328 0.00363 0.00383 0.00399 0.00473 0.00544 0.01478 0.01721 0.02036 0.02089 0.02093 0.02113 0.02129 0.02133 0.02134 0.02136 0.02524 0.03961 0.03990 0.04593 0.05319 0.05348 0.05395 0.05437 0.05468 0.05603 0.05636 0.05667 0.06377 0.07704 0.08694 0.09389 0.09442 0.12724 0.12871 0.12966 0.15034 0.15790 0.15839 0.16000 0.16000 0.16001 0.16004 0.16006 0.16024 0.16080 0.16369 0.17860 0.18176 0.18652 0.19620 0.21019 0.21977 0.22008 0.22730 0.23931 0.24805 0.25001 0.25314 0.27107 0.29501 0.29700 0.30703 0.31719 0.32021 0.32215 0.32280 0.32298 0.32365 0.32457 0.32568 0.32977 0.33625 0.33903 0.33964 0.34014 0.34157 0.34272 0.34275 0.34509 0.34896 0.34938 0.35054 0.37723 0.39920 0.41815 0.42028 0.45357 0.45697 0.46173 0.47348 0.49645 RFO step: Lambda=-7.91979364D-08. 1 2 0.00130476 0.00000090 0.00000055 0.00000005 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 D77 D78 3.45643 2.75236 1.91791 2.81304 2.82337 2.82271 2.96443 2.10207 2.08538 2.87283 2.10611 2.90965 2.10963 2.09002 2.90971 2.10890 2.08749 2.67876 2.67467 2.08651 2.08801 2.08920 2.08659 2.08722 2.08917 2.66982 2.07343 2.67093 2.06665 2.66112 2.06701 2.66041 2.06754 1.78127 1.96670 1.98399 1.98238 1.89556 1.97005 1.89621 1.93278 1.88360 1.88345 1.86779 1.93608 1.91808 1.94518 1.89596 1.90023 1.97423 1.93054 1.87391 1.92280 1.89668 1.86124 1.96925 1.93279 1.87664 1.92140 1.89892 1.86078 2.09525 2.10844 2.07920 1.92607 1.95701 1.92389 1.88582 1.89307 1.87601 1.92824 1.95594 1.92260 1.88142 1.89440 1.87931 2.11092 2.09704 2.07519 2.10670 2.06630 2.10996 2.06846 2.11210 2.10260 2.07321 2.10885 2.10110 2.07566 2.07971 2.12778 0.50924 2.63453 -1.54641 -1.49824 0.65206 2.74034 2.49771 -1.63517 0.45311 2.68166 -1.43507 0.58933 -1.31349 0.85297 2.87736 -1.30190 0.86076 2.88737 2.70181 -1.41872 0.60789 -0.72549 -2.84504 1.34459 -2.89804 1.26560 -0.82796 1.32716 -0.79239 -2.88595 2.87412 -0.29402 -1.32972 1.78532 0.76131 -2.40683 -1.02366 1.07956 -3.11433 3.08885 -1.09111 0.99818 1.05559 -3.12438 -1.03508 -1.04107 1.05734 -3.13395 3.07320 -1.11158 0.98032 1.03999 3.13839 -1.05289 3.10054 -0.05136 -0.01495 3.11634 -3.10381 0.05985 0.01148 -3.10805 0.00615 3.14021 -3.12527 0.00879 0.00063 -3.13362 3.11960 -0.01465 3.13815 0.00642 0.00405 -3.12768 -3.14149 -0.00978 -0.00721 3.12450 0.00001 -0.00004 -0.00011 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00008 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00005 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00008 0.00002 -0.00003 0.00009 -0.00008 -0.00002 0.00003 -0.00005 0.00002 -0.00003 -0.00008 0.00006 0.00009 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00001 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2.10890 2.08749 2.67871 2.67475 2.08646 2.08798 2.08922 2.08655 2.08721 2.08916 2.66981 2.07341 2.67091 2.06663 2.66110 2.06700 2.66041 2.06753 1.78099 1.96681 1.98389 1.98229 1.89561 1.97011 1.89622 1.93267 1.88349 1.88354 1.86760 1.93612 1.91804 1.94537 1.89574 1.90045 1.97423 1.93050 1.87399 1.92280 1.89670 1.86118 1.96921 1.93277 1.87672 1.92132 1.89900 1.86076 2.09536 2.10844 2.07908 1.92608 1.95701 1.92389 1.88581 1.89310 1.87599 1.92826 1.95583 1.92262 1.88143 1.89444 1.87934 2.11098 2.09699 2.07518 2.10677 2.06635 2.10985 2.06851 2.11210 2.10255 2.07323 2.10889 2.10105 2.07570 2.07975 2.12770 0.50962 2.63503 -1.54565 -1.49831 0.65193 2.74036 2.49776 -1.63519 0.45324 2.68134 -1.43542 0.58892 -1.31393 0.85250 2.87684 -1.30136 0.86113 2.88776 2.70236 -1.41833 0.60830 -0.72556 -2.84515 1.34424 -2.89814 1.26546 -0.82834 1.32708 -0.79251 -2.88630 2.87226 -0.29607 -1.33167 1.78318 0.75934 -2.40899 -1.02410 1.07911 -3.11480 3.08846 -1.09151 0.99776 1.05526 -3.12471 -1.03545 -1.04184 1.05652 -3.13480 3.07255 -1.11228 0.97959 1.03935 3.13772 -1.05360 3.10035 -0.05151 -0.01495 3.11637 -3.10366 0.06025 0.01143 -3.10784 0.00616 3.14022 -3.12529 0.00877 0.00071 -3.13355 3.11942 -0.01484 3.13818 0.00645 0.00408 -3.12766 -3.14157 -0.00986 -0.00727 3.12444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000015 0.004503 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409078e-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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 5 31 4 6 7 5 16 17 8 18 9 19 20 10 21 22 11 12 23 24 25 26 27 28 13 29 14 30 15 32 15 33 1.8291 1.4565 1.0149 1.4886 1.4941 1.4937 1.5687 1.1124 1.1035 1.5202 1.1145 1.5397 1.1164 1.106 1.5398 1.116 1.1046 1.4175 1.4154 1.1041 1.1049 1.1056 1.1042 1.1045 1.1055 1.4128 1.0972 1.4134 1.0936 1.4082 1.0938 1.4078 1.0941 -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|-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 5 4 4 6 3 3 3 5 5 16 2 2 2 4 4 8 3 3 3 9 9 19 3 3 3 10 10 21 5 5 11 6 6 6 23 23 24 7 7 7 26 26 27 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 6 7 7 5 16 17 16 17 17 4 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 15 32 32 15 33 33 13 14 14 102.059 112.6839 113.674 113.5821 108.6075 112.8757 108.6446 110.7404 107.9221 107.9139 107.0166 110.9292 109.8981 111.4508 108.6308 108.8754 113.1151 110.6116 107.3669 110.1683 108.6719 106.6413 112.8297 110.7408 107.5233 110.0884 108.7999 106.6146 120.0489 120.8046 119.1293 110.3557 112.1284 110.2309 108.0494 108.4651 107.4873 110.4802 112.0672 110.1568 107.7972 108.5414 107.6768 120.9466 120.1513 118.8995 120.7052 118.3905 120.892 118.5139 121.0145 120.4701 118.7859 120.8284 120.3843 118.9266 119.1585 121.9126 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 31 31 31 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 16 16 16 17 17 17 2 2 4 4 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 12 12 5 5 11 11 8 8 29 29 8 8 30 30 11 11 32 32 12 12 33 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 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 8 18 5 16 17 5 16 17 9 19 20 9 19 20 10 21 22 10 21 22 2 8 18 2 8 18 2 8 18 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 32 15 32 15 33 15 33 1 14 1 14 1 13 1 29.1775 150.9473 -88.6029 -85.843 37.3605 157.0098 143.1084 -93.6881 25.9612 153.648 -82.2234 33.766 -75.2573 48.8713 164.8607 -74.5932 49.3177 165.4339 154.8024 -81.2868 34.8294 -41.5673 -163.0086 77.0393 -166.0453 72.5134 -47.4387 76.0408 -45.4005 -165.3526 164.6747 -16.8463 -76.1875 102.2915 43.6201 -137.9009 -58.6512 61.8543 -178.4377 176.9782 -62.5163 57.1917 60.4807 -179.0138 -59.3058 -59.649 60.5809 -179.5623 176.0813 -63.6887 56.1681 59.5868 179.8168 -60.3264 177.6477 -2.9425 -0.8567 178.5531 -177.8352 3.4291 0.6576 -178.0781 0.3524 179.9206 -179.0646 0.5036 0.0358 -179.543 178.7397 -0.8392 179.8027 0.3677 0.2321 -179.203 -179.9941 -0.5603 -0.4133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.58749999999992 AuxInfo=1/0/N:9,10,6,7,11,12,13,14,4,8,15,5,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:33ClONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578190 0.000000 8.165990 2.891845 0.000000 6.717063 2.444536 1.495785 0.000000 6.013695 1.440243 2.452955 1.549482 0.000000 8.783504 3.990871 1.501455 2.473833 3.246613 0.000000 9.068564 3.859436 1.500293 2.482849 3.702712 2.486543 0.000000 4.501000 2.365976 3.807017 2.522508 1.512757 4.531588 4.916183 0.000000 10.101366 4.702598 2.479933 3.784028 4.304918 1.529033 3.103169 5.724329 0.000000 9.118648 3.628639 2.478872 3.102738 3.993913 3.794764 1.529073 5.103435 4.233666 0.000000 3.989997 3.667452 4.532476 3.227748 2.519020 4.887489 5.708675 1.403143 6.182133 6.166130 0.000000 3.990108 2.663966 4.726968 3.468212 2.531061 5.696872 5.612832 1.402513 6.820290 5.433635 2.430740 0.000000 2.695756 4.774795 5.862918 4.480921 3.807602 6.251025 6.946177 2.427779 7.572125 7.307563 1.397290 2.809131 0.000000 2.697066 4.050503 6.016209 4.659349 3.815849 6.906481 6.868446 2.427986 8.104638 6.698606 2.810479 1.396924 2.444977 0.000000 1.728349 4.899808 6.469987 5.045335 4.285370 7.115443 7.427332 2.772657 8.405567 7.512858 2.402819 2.401645 1.396616 1.396319 0.000000 6.491241 3.400333 2.194661 1.108399 2.198624 2.599552 3.082516 2.730804 4.098580 3.968880 2.934364 3.842154 4.122254 4.816124 4.903363 0.000000 6.596333 2.642826 2.154955 1.113434 2.174135 3.388490 2.521826 2.773642 4.619113 2.710547 3.642407 3.307506 4.692961 4.438374 4.997888 1.774679 0.000000 6.499648 2.061408 2.670748 2.216750 1.115319 2.978078 4.121953 2.180064 3.859718 4.626905 2.764354 3.339008 4.112155 4.520365 4.801347 2.641562 3.114919 0.000000 9.081147 4.868530 2.185753 2.916599 3.987160 1.111557 2.698067 5.089894 2.178727 4.188525 5.262532 6.276213 6.546398 7.391485 7.481669 2.689291 3.695374 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-0.90466 0.37804 0.17560 0.13688 -0.32079 -1.26193 -0.26540 -0.08449 -0.02129 0.08223 0.02444 0.22445 -0.07582 -0.53093 -0.82400 0.22598 -1.58996 -0.10937 0.83374 0.87998 -0.89980 -1.23223 0.13569 0.44359 -0.50792 -0.59701 -1.23836 -0.24073 0.38404 0.12703 1.44380 -1.11960 -1.73939 0.75960 0.69916 -1.45001 -1.70287 -0.50757 2.38871 0.43804 -0.43901 0.00228 -0.03838 -0.08919 -0.24901 -0.07288 0.03499 -0.06130 -0.01743 0.15293 -0.00322 -0.00859 -0.00857 0.01585 -0.02493 0.00964 0.08213 0.00110 0.01043 -0.05101 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22406 0.97421 1.01016 1.08510 0.92498 1.78406 1.80308 1.80199 0.22826 0.22719 0.22749 0.69201 0.92888 0.91277 0.54702 0.95881 0.94950 1.13229 0.85951 0.93930 0.91467 1.08093 1.22978 1.14961 0.30740 0.45494 0.40443 1.15952 0.83077 0.83564 0.78557 0.89198 0.89547 1.18884 0.06788 0.05152 0.42643 1.17436 0.81413 0.73436 0.64313 0.78868 0.94113 0.89636 0.03592 0.24384 0.17425 1.17441 0.81396 0.74306 0.59835 0.90170 0.87010 0.78986 0.09953 0.12849 0.06116 1.17436 0.81424 0.73469 0.61671 0.89987 0.81027 0.91019 0.11079 0.08877 0.15981 1.17436 0.81425 0.73414 0.61455 0.89034 0.83003 0.90119 0.16021 0.04580 0.15991 1.17435 0.81391 0.75566 0.39794 0.90128 0.87754 0.82774 -0.16397 -0.10464 0.06879 1.17422 0.81432 0.72773 0.67022 0.88801 0.92082 0.91300 0.15437 0.22047 0.20639 1.17423 0.81432 0.72761 0.67569 0.92714 0.88927 0.90493 0.22815 0.15593 0.19332 1.17434 0.81403 0.75105 0.53584 0.91986 0.88714 0.82682 0.11227 0.19327 0.20563 1.17437 0.81400 0.75330 0.55076 0.91623 0.88308 0.82460 0.03356 0.20685 0.21910 1.17435 0.81407 0.75177 0.50365 0.92001 0.87878 0.83480 0.02567 0.11459 0.20229 1.17435 0.81405 0.75183 0.50692 0.92898 0.88105 0.82215 0.04892 0.13274 0.14747 1.17438 0.81398 0.75512 0.60800 0.78961 0.92816 0.87856 -0.05367 0.08679 0.17051 0.51540 0.25840 0.51006 0.25443 0.51396 0.27304 0.51450 0.28576 0.51502 0.27880 0.51511 0.28474 0.51445 0.27958 0.51046 0.25840 0.51608 0.27187 0.51363 0.27012 0.51244 0.26816 0.51453 0.25784 0.51354 0.26830 0.51948 0.24154 0.50866 0.20000 0.47868 0.16288 0.51511 0.23266 0.51469 0.23185 4.2195 0.5337 -1.8762 4.6486 -102.0563 -92.4162 -101.0965 -0.0976 -2.4222 -3.0863 -3.5333 6.1068 -2.5735 -0.0976 -2.4222 -3.0863 153.5199 7.6289 15.7847 20.5497 -5.1153 9.7451 25.5500 2.1929 5.0559 10.0346 -6626.6172 -831.9178 -466.4506 8.5342 -65.3154 18.7055 55.9872 -1.5514 65.7047 -1153.2964 -1130.7080 -208.7959 -14.1442 -6.8135 -0.8674 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 0 209.58749999999992 AuxInfo=1/0/N:9,10,6,7,11,12,13,14,4,8,15,5,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:33ClONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.835449 0.000000 8.269845 2.662798 0.000000 6.859543 2.433002 1.488599 0.000000 6.162745 1.456485 2.483347 1.568711 0.000000 9.167523 3.567957 1.494065 2.482652 3.224025 0.000000 9.005122 3.746099 1.493714 2.496548 3.746662 2.499811 0.000000 4.643155 2.452419 3.816883 2.552692 1.520236 4.647164 4.870237 0.000000 10.408642 4.163373 2.531635 3.810538 4.275225 1.539719 3.187751 5.785908 0.000000 8.806916 3.739523 2.527203 3.174034 4.122229 3.825625 1.539754 5.006509 4.310518 0.000000 4.108986 3.760357 4.662296 3.262332 2.545330 5.243757 5.730044 1.417537 6.531244 6.076354 0.000000 4.113515 2.794639 4.629180 3.508663 2.553082 5.690046 5.456162 1.415373 6.693243 5.183759 2.442540 0.000000 2.796460 4.904347 5.966408 4.522603 3.850565 6.630518 6.912051 2.462757 7.932060 7.100005 1.412806 2.833203 0.000000 2.799410 4.202042 5.940582 4.704795 3.854090 6.991557 6.686006 2.458444 8.066848 6.347832 2.827244 1.413396 2.461917 0.000000 1.829065 5.053578 6.483828 5.092810 4.333766 7.368640 7.303512 2.814090 8.584993 7.192360 2.424571 2.428173 1.408204 1.407830 0.000000 6.896551 3.397160 2.177306 1.112366 2.221289 2.634526 3.075152 2.922832 4.145121 4.012203 3.132848 4.090303 4.374863 5.109985 5.200444 0.000000 6.498653 2.790459 2.117559 1.103534 2.178086 3.389990 2.520302 2.662841 4.635109 2.748349 3.443542 3.255389 4.475997 4.332370 4.820790 1.791729 0.000000 6.619944 2.113863 2.862886 2.195462 1.114505 3.063186 4.304386 2.156270 4.048029 4.940130 2.730465 3.358838 4.106019 4.549508 4.821423 2.467316 3.080711 0.000000 9.586447 4.534667 2.157042 2.940578 3.984881 1.116367 2.693991 5.266828 2.191411 4.202545 5.662809 6.375400 7.002363 7.595137 7.840835 2.734060 3.734671 3.831516 0.000000 8.678250 3.418362 2.107585 2.518299 2.830382 1.105993 3.412197 4.194722 2.164330 4.622367 4.632319 5.378535 6.039946 6.633450 6.886967 2.492204 3.592482 2.323092 1.782324 0.000000 8.966459 4.498771 2.158069 2.697459 4.187980 2.952052 1.115980 5.124476 3.893866 2.190124 5.767268 5.783413 6.870171 6.885338 7.343108 2.926316 2.568689 4.735646 2.743141 3.796790 0.000000 10.068768 4.417901 2.108331 3.409419 4.552040 2.548046 1.104650 5.810374 2.737006 2.165032 6.670741 6.430785 7.909453 7.707580 8.342223 3.900672 3.596648 4.946841 2.652414 3.620644 1.780628 0.000000 10.213285 3.650711 2.789531 3.976037 4.064903 2.184618 3.615201 5.575562 1.104131 4.430490 6.460186 6.357068 7.843302 7.757267 8.385638 4.509190 4.786291 3.833964 3.109069 2.507846 4.500786 3.294154 0.000000 11.034188 4.719458 2.841315 4.286148 4.963917 2.207551 2.949877 6.451911 1.104925 3.983173 7.274837 7.244533 8.648124 8.622702 9.221774 4.687651 4.921755 4.924654 2.575896 3.102610 3.673733 2.164766 1.787724 0.000000 11.095779 5.044955 3.479517 4.616747 5.021307 2.184099 4.158411 6.506384 1.105560 5.375481 7.100536 7.521364 8.512630 8.869149 9.281577 4.753648 5.526809 4.586704 2.513590 2.498993 4.718201 3.643622 1.792934 1.782489 0.000000 9.114243 3.452724 2.793628 3.610674 4.205604 4.000055 2.186266 5.184184 4.161234 1.104174 6.399347 5.251951 7.455536 6.489969 7.468682 4.584582 3.358675 4.975768 4.598439 4.751212 3.108843 2.505232 4.032383 3.828250 5.259279 0.000000 7.818232 3.490302 2.825097 2.923238 3.761774 4.282404 2.206502 4.343649 5.013342 1.104510 5.408731 4.356336 6.295099 5.411434 6.271084 3.785859 2.178774 4.733905 4.681231 4.891456 2.580990 3.101836 5.064896 4.866767 6.074704 1.784563 0.000000 9.566975 4.835556 3.475799 4.140921 5.196022 4.638210 2.183168 6.009521 5.023287 1.105540 7.025321 6.120973 7.983141 7.195238 8.034014 4.858577 3.620896 6.012901 4.838206 5.531766 2.504567 2.505879 5.244064 4.494838 6.042101 1.793812 1.784297 0.000000 4.963926 4.140947 4.575278 3.256513 2.755068 4.862317 5.722378 2.185345 6.197813 6.335968 1.097212 3.440495 2.167531 3.924305 3.416214 2.811939 3.690527 2.578958 5.157030 4.136169 5.683956 6.576795 6.245460 7.007722 6.625813 6.709333 5.809715 7.279794 0.000000 4.985696 2.389411 4.487365 3.658828 2.736395 5.656156 5.201969 2.161313 6.467431 4.700429 3.425333 1.093627 3.926438 2.186533 3.428688 4.473533 3.353930 3.638116 6.442847 5.483396 5.693883 6.113084 6.022509 6.922733 7.375154 4.587440 3.919014 5.628785 4.333696 0.000000 7.690372 1.014916 1.932768 2.272022 1.941406 2.882729 2.932894 3.218125 3.333485 3.030916 4.448374 3.654766 5.670456 5.065852 5.897044 3.295148 2.695093 2.495248 3.874963 3.005920 3.817751 3.480527 2.872525 3.771181 4.306151 2.686211 3.057086 4.121684 4.681448 3.203478 0.000000 2.922628 5.887644 6.743931 5.290223 4.731350 7.271212 7.691813 3.457620 8.622984 7.994464 2.187452 3.926955 1.093814 3.449381 2.177526 4.946797 5.297282 4.834004 7.531906 6.619096 7.547087 8.671956 8.607201 9.373550 9.113677 8.414071 7.210606 8.848871 2.506775 5.020161 6.616394 0.000000 2.926295 4.835562 6.705389 5.565469 4.737454 7.847125 7.332869 3.452964 8.842384 6.788750 3.921240 2.186247 3.449089 1.094093 2.176506 6.066417 5.084326 5.491008 8.487380 7.557079 7.573931 8.347091 8.469571 9.333778 9.696589 6.859596 5.810326 7.565020 5.018208 2.535614 5.686079 4.346407 0.000000 1.3180074 0.1907878 0.1826663 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= 185 186 186 186 186 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 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= 8515 NPrTT= 41984 LenC2= 7586 LenP2D= 24695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.19D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1056.86782302170 -1056.95081224946 -0.082989227763 -1057.17123095078 -0.220418701320 -1057.17614203927 -0.004911088486 -1057.19244922366 -0.016307184389 -1057.19322486029 -0.000775636634 -1057.19325708203 -0.000032221733 -1057.19326092298 -0.000003840959 -1057.19328393728 -0.000023014301 -1057.19328380990 0.000000127386 -1057.19328407161 -0.000000261716 -1057.19328421638 -0.000000144769 -1057.19328422048 -0.000000004094 -1057.19328422081 -0.000000000328 -1057.19328422079 0.000000000016 -1057.19328422081 -0.000000000025 -1057.19328422 16 1.053338897922e+03 -4.637517511009e+03 1.449702324477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66009758e+00 2.09955711e-01 -7.38170659e-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 17 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 -0.045457018 -0.002703002 -0.008815557 0.004276220 -0.012380398 0.013925278 -0.000732765 -0.000713103 -0.018173601 0.002236170 0.000292726 0.005881541 -0.004945046 -0.000795385 -0.000585301 -0.003621228 -0.000297745 0.010371273 0.004877520 0.003510981 0.007755027 0.009645395 0.005975383 0.003067972 0.002162257 0.003010568 0.002305341 0.001220025 -0.003456313 0.000706948 0.002256976 0.002199107 -0.001987555 0.005081622 -0.008779421 0.006017534 -0.000198788 0.005951035 -0.004532766 -0.000900747 -0.004625853 0.002216136 0.020920611 0.001007894 0.004107974 0.002291876 0.003521027 -0.002441726 0.001253396 0.005241537 0.003493718 -0.001162536 0.001002695 -0.009172314 -0.000779514 -0.002133965 -0.003193370 0.001678427 -0.004082570 0.000081785 -0.002113163 0.001068405 -0.002895168 -0.005833997 -0.001403634 0.000224647 -0.003118838 -0.000092050 0.003035845 0.004626155 -0.002293822 -0.002310949 0.002772383 0.006292321 -0.002483997 0.002380097 0.002675316 0.003886150 -0.004500921 -0.001765578 -0.001208395 0.003674360 -0.005502315 -0.002930626 0.002787362 0.004250618 -0.001551150 -0.000045459 0.002261259 -0.000553078 0.004242427 0.002839051 -0.003264184 -0.002478610 0.001948499 -0.001817124 -0.002494649 -0.002023266 0.000839692 0.045457018 0.006767066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.20584456410 -1057.20586297672 -0.000018412620 -1057.20586290822 0.000000068490 -1057.20586305877 -0.000000150545 -1057.20586306674 -0.000000007973 -1057.20586306792 -0.000000001176 -1057.20586306797 -0.000000000055 -1057.20586306795 0.000000000025 -1057.20586307 8 1.052800114061e+03 -4.619044244016e+03 1.440712692163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695605 -18.738281 -14.012871 -9.961578 -9.952773 -9.934884 -9.933306 -9.932159 -9.917240 -9.917122 -9.914796 -9.914677 -9.906572 -9.895014 -9.892543 -9.174637 -7.000308 -6.986707 -6.986409 -0.918667 -0.848420 -0.803235 -0.758065 -0.700687 -0.699906 -0.683856 -0.672825 -0.629235 -0.575892 -0.573138 -0.558808 -0.525232 -0.512338 -0.463744 -0.448691 -0.438069 -0.430488 -0.425943 -0.409517 -0.399140 -0.396315 -0.390520 -0.379847 -0.372742 -0.355461 -0.349044 -0.340898 -0.336867 -0.327391 -0.324038 -0.317603 -0.312093 -0.307599 -0.300818 -0.280506 -0.268904 -0.261902 -0.233653 -0.217395 -0.205012 -0.189073 -0.045224 -0.040114 -0.008569 0.062008 0.073156 0.078645 0.082257 0.091338 0.094865 0.098850 0.104530 0.108694 0.119973 0.130755 0.137235 0.141882 0.151088 0.155788 0.158081 0.159779 0.171199 0.175036 0.176785 0.181725 0.182673 0.186705 0.200901 0.203582 0.212850 0.221822 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15.959113 15.959222 15.957373 15.954933 15.954396 15.954744 15.954996 15.954592 15.956986 15.957003 21.398059 20.479167 20.497456 20.497446 2.384275 1.823526 1.878552 2.241220 1.534517 1.604267 1.619789 1.702679 1.685610 1.627690 1.395025 1.457494 1.481798 1.412698 1.177527 1.399397 1.254589 1.267723 1.190065 1.390957 1.166843 1.189220 1.285193 1.252488 1.634530 1.249256 1.141615 1.166056 1.172906 1.308663 1.227405 1.445715 1.429689 1.335538 1.327898 1.816097 2.062749 2.357871 1.146509 1.859270 1.961721 1.797694 1.392917 1.565384 2.650268 1.460178 1.217614 1.034903 1.411895 1.292672 1.454538 1.347072 1.336941 1.392670 1.399486 1.344728 1.261295 1.150914 1.295113 1.195596 1.092502 1.183373 1.379308 1.188484 1.175001 1.217255 1.055595 1.338352 1.380402 1.189855 1.372940 1.193276 1.351230 1.509222 1.334199 1.568233 1.469576 1.866079 1.465013 1.428343 1.687970 1.383076 1.456794 1.669416 1.451412 1.911168 1.894151 1.797369 1.890259 1.804935 1.864112 2.242662 1.884358 1.646307 2.242467 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0.00361 -0.00351 -0.05142 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22403 0.97450 1.01054 1.08630 0.92856 1.78324 1.80196 1.80241 0.22889 0.22766 0.22770 0.67423 0.91017 0.91514 0.59747 0.96093 0.97234 1.13234 0.85945 0.94174 0.92900 1.07320 1.26393 1.10197 0.29204 0.48576 0.39356 1.15941 0.83093 0.82379 0.76807 0.89948 0.91003 1.19394 0.07774 0.06563 0.45159 1.17437 0.81415 0.73378 0.63891 0.78285 0.94780 0.89302 0.03317 0.24390 0.17154 1.17441 0.81399 0.73735 0.61911 0.87880 0.90896 0.76875 0.07813 0.15333 0.05198 1.17436 0.81425 0.73392 0.61811 0.89131 0.81502 0.91434 0.09316 0.10117 0.14798 1.17436 0.81425 0.73461 0.61479 0.90015 0.81745 0.90220 0.16119 0.03889 0.16929 1.17440 0.81393 0.75596 0.41049 0.89534 0.85214 0.83937 -0.15295 -0.04986 -0.00531 1.17425 0.81434 0.72602 0.68367 0.88761 0.91847 0.90190 0.16414 0.21670 0.18971 1.17425 0.81435 0.72627 0.68297 0.92105 0.87626 0.91052 0.21805 0.14537 0.20063 1.17438 0.81406 0.75048 0.55072 0.90403 0.86932 0.84245 0.09332 0.21933 0.19231 1.17439 0.81402 0.75316 0.56399 0.90807 0.85011 0.85164 0.07494 0.18545 0.21789 1.17438 0.81410 0.75284 0.51792 0.91310 0.85432 0.84977 0.05538 0.10271 0.18262 1.17438 0.81409 0.75302 0.52115 0.90971 0.86757 0.83839 0.01995 0.17770 0.13033 1.17452 0.81399 0.75135 0.64468 0.74764 0.89411 0.88645 -0.02752 0.09347 0.12559 0.51334 0.26963 0.51452 0.24622 0.51617 0.28896 0.51294 0.28485 0.51755 0.26809 0.51340 0.28402 0.51756 0.27202 0.50869 0.26172 0.51196 0.27778 0.50893 0.27512 0.50910 0.26670 0.51145 0.26583 0.50915 0.27551 0.51546 0.25108 0.50888 0.20182 0.46021 0.18078 0.51212 0.23613 0.51179 0.23612 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 Cl 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 -0.069898 -0.472998 -0.180607 -0.433477 -0.184817 -0.303615 -0.327190 0.466483 -0.676813 -0.669707 -0.410387 -0.393654 -0.217139 -0.206296 -0.104274 0.217039 0.239261 0.194867 0.202204 0.214361 0.202579 0.210417 0.229589 0.210257 0.215955 0.224195 0.222723 0.215335 0.233453 0.289297 0.359006 0.251751 0.252097 0.00000 1.87001277e+00 2.48192374e-01 -1.03252907e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7531 0.6308 -2.6244 5.4660 -102.1254 -92.9756 -101.8941 -1.2640 -3.3538 -4.6212 -3.1270 6.0227 -2.8957 -1.2640 -3.3538 -4.6212 183.7889 23.0573 5.2129 27.1533 14.5698 3.2929 17.7735 4.9486 3.5168 13.3460 -6771.3386 -834.1433 -488.9221 -190.2195 -36.8713 -141.2320 12.5578 -11.4838 7.3460 -1176.2272 -1148.4234 -209.3334 -32.7327 -11.1004 -54.0728 0 -1057.2058631 6.93E-9 2.264E-5 -2.3248477,4.477757,-2.1529093,-0.9397522,-2.4934701,-3.4357247 C01 [X(C12H18Cl1N1O1)] 1.8700128 0.2481924 -1.0325291 @ -0.000007134 -0.000002680 0.000002033 0.000089664 -0.000010322 -0.000021827 0.000019152 0.000023016 0.000002380 0.000031932 -0.000005298 0.000022107 -0.000064968 -0.000036791 -0.000026403 -0.000001754 -0.000032271 0.000006572 0.000004387 0.000010511 -0.000011758 0.000049397 0.000055973 -0.000011946 0.000005694 -0.000006633 0.000013406 0.000001210 -0.000016731 0.000006501 0.000004252 -0.000017354 0.000041585 -0.000009161 -0.000027134 -0.000010933 -0.000037812 -0.000008858 -0.000004434 -0.000024028 -0.000021132 0.000014808 0.000030655 0.000015948 0.000000204 -0.000017185 -0.000002498 0.000020442 -0.000013809 -0.000011286 -0.000004174 0.000037633 0.000009248 0.000002400 -0.000000824 0.000006532 -0.000003758 -0.000005066 0.000018087 -0.000007261 0.000006374 -0.000012300 0.000000314 0.000007454 -0.000003471 -0.000004784 0.000009958 0.000001131 -0.000022084 -0.000011399 0.000010533 0.000001972 0.000004699 0.000005150 -0.000004041 -0.000001262 -0.000004159 -0.000012984 0.000002905 0.000010409 0.000001866 -0.000004267 0.000002857 0.000001066 0.000001106 -0.000009789 0.000004812 -0.000010981 0.000007178 0.000000560 -0.000104550 0.000050623 -0.000004238 0.000003258 -0.000009748 0.000011831 0.000004472 0.000011260 -0.000004232 209.58749999999992 AuxInfo=1/0/N:9,10,6,7,11,12,13,14,4,8,15,5,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:33ClONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000237397 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.58749999999992 0 1 AuxInfo=1/0/N:9,10,6,7,11,12,13,14,4,8,15,5,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:33ClONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30778.inp" -scrdir="/scratch/" chk=000237397-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 000237397 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 35 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 34.9688527 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 3 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 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| 0.000207 0.000066 0.077461 0.028132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107451e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.3255621981 194 444 194 61 61 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 0 209.58749999999992 AuxInfo=1/0/N:9,10,6,7,11,12,13,14,4,8,15,5,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:33ClONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.835450 0.000000 8.269845 2.662797 0.000000 6.859542 2.433002 1.488599 0.000000 6.162745 1.456486 2.483347 1.568711 0.000000 9.167523 3.567957 1.494065 2.482652 3.224025 0.000000 9.005122 3.746099 1.493714 2.496548 3.746663 2.499811 0.000000 4.643155 2.452420 3.816883 2.552692 1.520237 4.647164 4.870238 0.000000 10.408642 4.163373 2.531636 3.810539 4.275226 1.539719 3.187752 5.785909 0.000000 8.806916 3.739524 2.527204 3.174035 4.122229 3.825625 1.539754 5.006510 4.310519 0.000000 4.108986 3.760357 4.662295 3.262332 2.545329 5.243756 5.730043 1.417537 6.531244 6.076354 0.000000 4.113515 2.794640 4.629180 3.508663 2.553082 5.690046 5.456163 1.415373 6.693243 5.183760 2.442539 0.000000 2.796459 4.904348 5.966408 4.522603 3.850565 6.630519 6.912051 2.462757 7.932061 7.100005 1.412807 2.833203 0.000000 2.799410 4.202042 5.940582 4.704794 3.854090 6.991556 6.686005 2.458443 8.066848 6.347831 2.827244 1.413395 2.461916 0.000000 1.829066 5.053578 6.483827 5.092809 4.333766 7.368640 7.303512 2.814090 8.584993 7.192359 2.424571 2.428172 1.408204 1.407829 0.000000 6.896551 3.397161 2.177306 1.112366 2.221290 2.634527 3.075152 2.922832 4.145122 4.012203 3.132847 4.090303 4.374863 5.109984 5.200444 0.000000 6.498653 2.790460 2.117560 1.103535 2.178087 3.389990 2.520302 2.662841 4.635110 2.748350 3.443541 3.255390 4.475997 4.332369 4.820789 1.791729 0.000000 6.619943 2.113863 2.862885 2.195461 1.114504 3.063187 4.304386 2.156269 4.048030 4.940130 2.730464 3.358837 4.106019 4.549507 4.821422 2.467316 3.080711 0.000000 9.586448 4.534667 2.157042 2.940578 3.984881 1.116367 2.693991 5.266829 2.191411 4.202545 5.662809 6.375400 7.002364 7.595137 7.840835 2.734060 3.734671 3.831516 0.000000 8.678251 3.418362 2.107585 2.518300 2.830381 1.105993 3.412197 4.194722 2.164331 4.622368 4.632318 5.378535 6.039947 6.633450 6.886967 2.492204 3.592482 2.323093 1.782323 0.000000 8.966459 4.498771 2.158070 2.697460 4.187981 2.952053 1.115980 5.124476 3.893867 2.190125 5.767267 5.783413 6.870171 6.885337 7.343107 2.926316 2.568689 4.735646 2.743141 3.796790 0.000000 10.068769 4.417901 2.108331 3.409420 4.552041 2.548046 1.104651 5.810374 2.737006 2.165033 6.670741 6.430786 7.909454 7.707580 8.342223 3.900672 3.596649 4.946841 2.652415 3.620644 1.780629 0.000000 10.213285 3.650710 2.789531 3.976037 4.064902 2.184618 3.615201 5.575562 1.104131 4.430490 6.460186 6.357068 7.843302 7.757266 8.385637 4.509190 4.786290 3.833964 3.109068 2.507846 4.500786 3.294153 0.000000 11.034187 4.719458 2.841314 4.286148 4.963917 2.207550 2.949878 6.451911 1.104925 3.983174 7.274836 7.244533 8.648124 8.622702 9.221773 4.687651 4.921755 4.924654 2.575895 3.102609 3.673733 2.164766 1.787723 0.000000 11.095780 5.044956 3.479518 4.616747 5.021307 2.184099 4.158411 6.506385 1.105560 5.375481 7.100536 7.521365 8.512631 8.869149 9.281577 4.753649 5.526810 4.586705 2.513589 2.498993 4.718202 3.643622 1.792934 1.782489 0.000000 9.114243 3.452723 2.793628 3.610674 4.205604 4.000055 2.186266 5.184184 4.161234 1.104174 6.399346 5.251951 7.455536 6.489969 7.468681 4.584582 3.358675 4.975768 4.598440 4.751212 3.108843 2.505232 4.032383 3.828250 5.259279 0.000000 7.818232 3.490302 2.825097 2.923238 3.761775 4.282404 2.206502 4.343650 5.013342 1.104510 5.408730 4.356337 6.295100 5.411434 6.271083 3.785859 2.178774 4.733905 4.681231 4.891457 2.580991 3.101837 5.064895 4.866767 6.074704 1.784563 0.000000 9.566975 4.835556 3.475799 4.140921 5.196022 4.638210 2.183168 6.009521 5.023287 1.105539 7.025320 6.120974 7.983141 7.195237 8.034014 4.858576 3.620896 6.012901 4.838206 5.531766 2.504567 2.505879 5.244064 4.494838 6.042101 1.793813 1.784297 0.000000 4.963926 4.140947 4.575277 3.256512 2.755067 4.862317 5.722378 2.185345 6.197813 6.335968 1.097212 3.440495 2.167531 3.924305 3.416214 2.811939 3.690527 2.578957 5.157030 4.136168 5.683956 6.576795 6.245460 7.007721 6.625813 6.709333 5.809715 7.279793 0.000000 4.985696 2.389410 4.487365 3.658827 2.736395 5.656155 5.201968 2.161313 6.467431 4.700429 3.425333 1.093627 3.926438 2.186533 3.428688 4.473532 3.353930 3.638115 6.442847 5.483396 5.693883 6.113084 6.022508 6.922732 7.375154 4.587440 3.919013 5.628785 4.333696 0.000000 7.690372 1.014916 1.932768 2.272021 1.941406 2.882728 2.932894 3.218125 3.333485 3.030916 4.448374 3.654766 5.670456 5.065851 5.897044 3.295148 2.695094 2.495248 3.874963 3.005919 3.817751 3.480527 2.872524 3.771181 4.306151 2.686210 3.057086 4.121683 4.681448 3.203478 0.000000 2.922628 5.887645 6.743931 5.290222 4.731350 7.271212 7.691813 3.457620 8.622984 7.994465 2.187453 3.926955 1.093814 3.449380 2.177526 4.946797 5.297281 4.834004 7.531907 6.619096 7.547087 8.671956 8.607201 9.373550 9.113678 8.414071 7.210606 8.848871 2.506776 5.020161 6.616393 0.000000 2.926295 4.835563 6.705389 5.565469 4.737454 7.847125 7.332869 3.452964 8.842385 6.788751 3.921240 2.186247 3.449089 1.094094 2.176506 6.066417 5.084326 5.491008 8.487381 7.557079 7.573932 8.347091 8.469571 9.333778 9.696589 6.859596 5.810326 7.565020 5.018208 2.535614 5.686079 4.346406 0.000000 C12H18ClNO 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 0 209.58749999999992 AuxInfo=1/0/N:9,10,6,7,11,12,13,14,4,8,15,5,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:33ClONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s6;s7;s8;s8;s11;s12;s1s13s14;s4;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3180074 0.1907878 0.1826663 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= 8515 NPrTT= 41984 LenC2= 7586 LenP2D= 24695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.19D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1056.90357957179 -1056.96857787400 -0.064998302207 -1057.17764564020 -0.209067766204 -1057.18916232477 -0.011516684563 -1057.20457644932 -0.015414124556 -1057.20569719759 -0.001120748270 -1057.20576653611 -0.000069338521 -1057.20577459747 -0.000008061351 -1057.20585750592 -0.000082908454 -1057.20585719946 0.000000306457 -1057.20585776126 -0.000000561795 -1057.20585788434 -0.000000123081 -1057.20585789529 -0.000000010954 -1057.20585789560 -0.000000000303 -1057.20585789563 -0.000000000036 -1057.20585789562 0.000000000008 -1057.20585790 16 1.052800061468e+03 -4.619044102528e+03 1.440712620965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615130. 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= 18915 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= 8.11D-15 1.00D-09 XBig12= 2.92D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 6.11D+01 1.73D+00. 99 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 4.70D-01 1.18D-01. 99 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 4.95D-04 3.72D-03. 53 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 5.26D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 4.03D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.00D-09 XBig12= 1.01D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.097 8.127 130.623 -7.778 15.176 108.298 327.125 18.012 233.058 -22.097 49.010 193.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.700S 2018-01-10T03:40:52.000+01:00 -100.69561 -18.73827 -14.01290 -9.96158 -9.95277 -9.93488 -9.93331 -9.93217 -9.91724 -9.91712 -9.91479 -9.91467 -9.90657 -9.89501 -9.89255 -9.17464 -7.00031 -6.98671 -6.98641 -0.91866 -0.84843 -0.80323 -0.75806 -0.70069 -0.69991 -0.68386 -0.67283 -0.62924 -0.57589 -0.57314 -0.55881 -0.52523 -0.51234 -0.46375 -0.44869 -0.43807 -0.43049 -0.42594 -0.40952 -0.39914 -0.39632 -0.39052 -0.37985 -0.37274 -0.35546 -0.34905 -0.34090 -0.33687 -0.32739 -0.32404 -0.31760 -0.31209 -0.30760 -0.30082 -0.28051 -0.26890 -0.26190 -0.23366 -0.21739 -0.20500 -0.18908 -0.04522 -0.04012 -0.00857 0.06200 0.07316 0.07864 0.08226 0.09134 0.09487 0.09885 0.10453 0.10869 0.11997 0.13075 0.13723 0.14187 0.15108 0.15579 0.15808 0.15978 0.17120 0.17504 0.17678 0.18172 0.18267 0.18671 0.20090 0.20358 0.21285 0.22182 0.23549 0.24832 0.25934 0.27458 0.27557 0.28391 0.28750 0.29487 0.29950 0.30305 0.30596 0.32501 0.33345 0.34200 0.34859 0.35576 0.36093 0.36349 0.36908 0.38105 0.39083 0.39689 0.40597 0.40796 0.41726 0.42385 0.43862 0.44182 0.45463 0.45700 0.46448 0.48506 0.50092 0.51689 0.52384 0.54243 0.57564 0.61329 0.63571 0.63599 0.65022 0.68120 0.69454 0.71140 0.73833 0.74565 0.75093 0.78011 0.81429 0.83075 0.85554 0.86742 0.88640 0.89556 0.91705 0.92995 0.95085 0.95985 0.97573 0.98039 1.01162 1.02645 1.03265 1.04442 1.04844 1.05666 1.07161 1.08431 1.10264 1.11002 1.12788 1.16922 1.17016 1.18277 1.20222 1.22435 1.24837 1.30149 1.33013 1.37442 1.40852 1.46246 1.50764 1.76299 5.88209 5.91274 5.91752 8.80754 22.30043 22.48417 22.51425 22.54623 22.57012 22.57813 22.62123 22.63322 22.63490 22.66428 22.69666 22.77612 31.51953 41.56221 217.70810 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 Cl 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 -0.069867 -0.473084 -0.180699 -0.433489 -0.184672 -0.303634 -0.327043 0.466440 -0.676804 -0.669926 -0.410432 -0.393535 -0.217175 -0.206215 -0.104310 0.217031 0.239266 0.194863 0.202224 0.214382 0.202553 0.210409 0.229597 0.210249 0.215956 0.224254 0.222767 0.215367 0.233435 0.289269 0.359017 0.251740 0.252064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C C C C C C C -0.069867 -0.114067 -0.180699 0.022808 0.010191 0.112972 0.085919 0.466440 -0.021002 -0.007538 -0.176997 -0.104266 0.034565 0.045849 -0.104310 0.00000 -1.87450315e+00 -2.89321050e-01 -1.01362162e+00 2.14097257e+02 8.12671973e+00 1.30622537e+02 -7.77846770e+00 1.51759797e+01 1.08298391e+02 -8.1483 -4.0537 0.0020 0.0021 0.0024 11.1093 28.4863 29.6555 47.1481 1 2 3 4 5 6 7 8 9 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