Gaussian 09 GINC-KIMIK2026 CBGUSER 000149844 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.56466099999983 0 1 AuxInfo=1/0/N:6,12,10,11,7,8,15,16,13,14,17,9,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.4/rA:29ClP4OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s5;s3;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3346.inp" -scrdir="/scratch/" chk=000149844.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149844 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 35 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 3 4 5 6 9 7 8 18 19 20 10 21 11 22 13 14 12 23 12 24 25 15 26 16 27 17 28 17 29 1.7207 1.6255 1.5068 1.7633 1.8009 1.361 1.3961 1.3961 1.0933 1.0935 1.0936 1.3949 1.0862 1.3949 1.0861 1.3949 1.3949 1.3949 1.086 1.3949 1.0861 1.086 1.395 1.0837 1.3948 1.0866 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 2 2 2 18 18 19 5 5 10 5 5 11 3 3 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 6 5 6 6 9 7 8 8 18 19 20 19 20 20 10 21 21 11 22 22 13 14 14 12 23 23 12 24 24 11 25 25 15 26 26 16 27 27 17 28 28 17 29 29 15 16 16 112.4202 106.9774 100.3985 117.8525 109.5302 108.1757 125.574 120.0815 120.099 119.8195 111.1019 110.1166 110.0178 108.6513 108.3457 108.5432 120.086 120.5023 119.4117 120.0925 120.4947 119.4128 119.9871 120.0208 119.9921 120.007 119.9987 119.9942 120.0028 119.9947 120.0025 119.9922 120.0083 119.9995 120.0104 122.0963 117.8914 120.0022 120.302 119.6958 119.9904 119.2181 120.7915 120.0051 119.1882 120.8067 120.0109 119.9893 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 2 2 2 2 8 8 2 2 7 7 5 5 21 21 5 5 22 22 3 3 14 14 3 3 13 13 7 7 23 23 8 8 24 24 9 9 26 26 9 9 27 27 13 13 28 28 14 14 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 7 8 7 8 7 8 18 19 20 18 19 20 18 19 20 13 14 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 15 26 15 26 16 27 16 27 11 25 11 25 10 25 10 25 17 28 17 28 17 29 17 29 1 16 1 16 1 15 1 15 70.8717 -60.0016 -172.8079 -47.3912 132.6368 -175.1507 4.8772 59.9981 -119.974 56.2976 176.7229 -63.6799 174.7566 -64.8181 54.7791 -55.5851 64.8402 -175.5626 -29.9912 150.0884 -179.9774 0.0705 -0.0052 -179.9573 179.9922 -0.0189 0.02 -179.991 -0.014 -179.9702 179.9386 -0.0176 -0.0156 179.9834 179.9953 -0.0057 -179.9046 -0.4122 0.0158 179.5082 179.9219 -0.1203 0.0014 179.9593 0.0185 -179.9843 179.9747 -0.0281 -0.0037 179.9991 179.9974 0.0001 -0.0154 179.8988 -179.5289 0.3853 -0.0191 179.9726 -179.9772 0.0145 -179.9396 -0.0023 0.1476 -179.9151 179.9568 0.0195 -0.0347 -179.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 8064 LenP2D= 25863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.03D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.01116 0.01272 0.01863 0.01966 0.02145 0.02146 0.02153 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02180 0.02209 0.02332 0.06174 0.06292 0.06342 0.09673 0.11218 0.13662 0.15753 0.15950 0.15987 0.15998 0.16000 0.16000 0.16003 0.16005 0.16009 0.16032 0.16099 0.16978 0.18810 0.21190 0.21995 0.21999 0.22099 0.23009 0.23179 0.23663 0.24906 0.24998 0.25375 0.26037 0.27670 0.31364 0.33093 0.34409 0.34454 0.34654 0.35164 0.35174 0.35222 0.35259 0.35271 0.35274 0.35276 0.35493 0.35836 0.42238 0.42289 0.42333 0.42659 0.45212 0.46346 0.46437 0.46483 0.46492 0.46529 0.46778 0.47834 0.55397 0.68889 RFO step: Lambda=-3.11190642D-08. 1 2 0.00127475 0.00000072 0.00000043 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.45260 3.36979 3.03015 3.51394 3.50950 2.67304 2.67374 2.67297 2.07947 2.08089 2.08002 2.66911 2.07134 2.67011 2.07095 2.67740 2.67246 2.67447 2.06967 2.67262 2.06956 2.07049 2.66997 2.06879 2.66704 2.06724 2.65969 2.06688 2.66239 2.06684 2.03912 1.80475 1.66747 1.96396 2.02339 1.93523 2.15069 2.11846 2.05403 2.11069 1.91927 1.90059 1.88595 1.92494 1.91553 1.91710 2.08335 2.10266 2.09688 2.08309 2.08272 2.11732 2.14961 2.02382 2.10913 2.09527 2.09225 2.09564 2.09566 2.09118 2.09635 2.09828 2.09188 2.09300 2.08119 2.09942 2.10252 2.09140 2.08285 2.10891 2.08407 2.09631 2.10275 2.07562 2.10296 2.10460 2.08074 2.07761 2.12483 0.87336 -1.29414 3.01628 -0.73612 2.40199 -2.95192 0.18618 1.03309 -2.11199 0.95823 3.06926 -1.13227 3.11311 -1.05905 1.02261 -0.90291 1.20812 -2.99341 -0.49434 2.68486 -3.13873 0.02918 0.00647 -3.10882 3.13842 -0.01437 -0.00664 3.12375 -0.00033 -3.13491 3.11504 -0.01954 0.00068 3.13938 -3.12948 0.00922 -3.11793 0.01233 -0.01572 3.11454 3.11028 -0.02528 0.00535 -3.13021 -0.00556 -3.13963 3.12900 -0.00507 0.00539 3.13945 -3.13331 0.00076 0.01283 -3.13956 -3.11741 0.01339 0.00773 -3.13854 -3.13998 -0.00307 3.13797 0.00025 0.00722 -3.13051 3.13484 -0.01061 -0.00207 3.13566 0.00002 -0.00002 -0.00005 -0.00002 -0.00001 0.00008 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00013 -0.00028 -0.00004 -0.00013 -0.00006 0.00017 -0.00006 0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00015 0.00000 -0.00004 -0.00003 -0.00005 -0.00010 0.00006 -0.00009 0.00002 -0.00010 0.00011 0.00006 -0.00005 -0.00009 0.00008 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00008 -0.00012 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00014 -0.00010 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00008 0.00001 0.00007 -0.00006 -0.00003 0.00009 0.00023 0.00017 0.00019 0.00065 0.00066 0.00058 0.00059 0.00070 0.00071 0.00014 0.00008 0.00027 0.00011 0.00006 0.00025 -0.00002 -0.00007 0.00012 0.00070 0.00054 -0.00003 -0.00005 -0.00003 -0.00005 0.00004 -0.00008 0.00005 -0.00008 0.00002 0.00005 0.00005 0.00007 -0.00005 -0.00003 0.00007 0.00009 -0.00021 -0.00038 -0.00005 -0.00022 0.00027 0.00018 0.00011 0.00002 -0.00003 0.00002 -0.00005 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00015 0.00014 -0.00010 -0.00005 -0.00001 0.00004 0.00004 0.00003 0.00005 0.00004 0.00002 0.00003 -0.00003 -0.00002 0.00003 -0.00005 -0.00002 0.00003 0.00002 0.00009 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00030 0.00033 0.00034 0.00063 0.00069 0.00063 0.00069 0.00063 0.00069 0.00002 0.00003 -0.00002 0.00006 0.00007 0.00002 0.00005 0.00006 0.00001 -0.00030 0.00005 0.00010 0.00008 0.00004 0.00002 -0.00018 -0.00008 -0.00012 -0.00002 0.00003 -0.00003 0.00005 -0.00002 0.00014 0.00009 0.00004 -0.00001 0.00024 0.00027 -0.00013 -0.00009 -0.00029 -0.00017 0.00005 0.00017 -0.00001 -0.00006 0.00005 0.00000 -0.00008 -0.00002 -0.00002 0.00003 0.00007 0.00006 0.00004 0.00002 0.00008 0.00003 -0.00004 -0.00008 -0.00004 0.00006 -0.00003 0.00007 -0.00003 -0.00013 0.00001 -0.00009 0.00016 -0.00032 -0.00006 -0.00010 -0.00005 0.00027 -0.00004 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00007 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00012 0.00002 -0.00005 -0.00002 -0.00006 -0.00011 0.00007 -0.00004 -0.00003 -0.00006 0.00008 0.00005 -0.00005 -0.00007 0.00005 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00008 -0.00017 0.00008 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00011 -0.00005 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00003 0.00004 -0.00004 -0.00004 0.00008 0.00053 0.00049 0.00053 0.00128 0.00134 0.00122 0.00128 0.00134 0.00140 0.00016 0.00012 0.00025 0.00018 0.00013 0.00027 0.00004 -0.00001 0.00013 0.00040 0.00059 0.00007 0.00003 0.00000 -0.00003 -0.00014 -0.00016 -0.00008 -0.00010 0.00006 0.00001 0.00009 0.00005 0.00009 0.00006 0.00011 0.00008 0.00003 -0.00011 -0.00018 -0.00031 -0.00002 0.00001 0.00016 0.00019 -0.00004 -0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00003 0.00019 0.00016 -0.00002 -0.00001 -0.00006 -0.00004 -0.00001 0.00009 0.00002 0.00011 -0.00001 -0.00010 -0.00002 -0.00011 3.45276 3.36947 3.03008 3.51384 3.50946 2.67331 2.67371 2.67302 2.07948 2.08088 2.08002 2.66912 2.07133 2.67008 2.07095 2.67732 2.67244 2.67444 2.06966 2.67263 2.06956 2.07049 2.67002 2.06877 2.66704 2.06723 2.65964 2.06687 2.66237 2.06682 2.03913 1.80487 1.66749 1.96391 2.02337 1.93517 2.15058 2.11853 2.05399 2.11066 1.91921 1.90067 1.88600 1.92489 1.91545 1.91715 2.08337 2.10264 2.09687 2.08310 2.08270 2.11733 2.14969 2.02366 2.10921 2.09527 2.09224 2.09566 2.09566 2.09120 2.09632 2.09828 2.09190 2.09299 2.08113 2.09953 2.10247 2.09139 2.08284 2.10894 2.08405 2.09630 2.10278 2.07555 2.10298 2.10464 2.08070 2.07757 2.12491 0.87389 -1.29365 3.01680 -0.73483 2.40333 -2.95071 0.18746 1.03443 -2.11059 0.95839 3.06937 -1.13202 3.11329 -1.05892 1.02288 -0.90287 1.20811 -2.99328 -0.49393 2.68545 -3.13866 0.02920 0.00647 -3.10885 3.13829 -0.01453 -0.00672 3.12365 -0.00027 -3.13490 3.11514 -0.01949 0.00077 3.13944 -3.12937 0.00930 -3.11790 0.01222 -0.01589 3.11423 3.11026 -0.02527 0.00552 -3.13002 -0.00560 -3.13968 3.12901 -0.00507 0.00535 3.13943 -3.13331 0.00076 0.01289 -3.13953 -3.11722 0.01355 0.00770 -3.13855 -3.14004 -0.00311 3.13797 0.00033 0.00724 -3.13039 3.13483 -0.01071 -0.00209 3.13555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.004887 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.153794e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 2 3 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 3 4 5 6 9 7 8 18 19 20 10 21 11 22 13 14 12 23 12 24 25 15 26 16 27 17 28 17 29 1.827 1.7832 1.6035 1.8595 1.8571 1.4145 1.4149 1.4145 1.1004 1.1012 1.1007 1.4124 1.0961 1.413 1.0959 1.4168 1.4142 1.4153 1.0952 1.4143 1.0952 1.0957 1.4129 1.0948 1.4113 1.0939 1.4074 1.0937 1.4089 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 2 2 2 18 18 19 5 5 10 5 5 11 3 3 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 6 5 6 6 9 7 8 8 18 19 20 19 20 20 10 21 21 11 22 22 13 14 14 12 23 23 12 24 24 11 25 25 15 26 26 16 27 27 17 28 28 17 29 29 15 16 16 116.833 103.4046 95.5389 112.5266 115.9315 110.8804 123.2256 121.3787 117.6872 120.9338 109.9658 108.8958 108.0569 110.2909 109.7517 109.8415 119.3669 120.4737 120.1421 119.3522 119.3312 121.3133 123.1637 115.9566 120.8442 120.0503 119.8772 120.0713 120.0723 119.8156 120.1119 120.2226 119.8559 119.92 119.2436 120.2876 120.4655 119.8286 119.3388 120.8317 119.4083 120.11 120.4788 118.9242 120.4906 120.5846 119.2177 119.0383 121.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 2 2 2 2 8 8 2 2 7 7 5 5 21 21 5 5 22 22 3 3 14 14 3 3 13 13 7 7 23 23 8 8 24 24 9 9 26 26 9 9 27 27 13 13 28 28 14 14 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 9 7 8 7 8 7 8 18 19 20 18 19 20 18 19 20 13 14 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 15 26 15 26 16 27 16 27 11 25 11 25 10 25 10 25 17 28 17 28 17 29 17 29 1 16 1 16 1 15 1 50.0398 -74.149 172.82 -42.1763 137.6239 -169.1328 10.6674 59.1918 -121.0081 54.9025 175.8554 -64.8742 178.3681 -60.679 58.5913 -51.7328 69.2201 -171.5095 -28.3233 153.8311 -179.8358 1.6716 0.3705 -178.1221 179.8185 -0.8234 -0.3804 178.9777 -0.0188 -179.617 178.4788 -1.1194 0.0387 179.8732 -179.3062 0.5282 -178.6442 0.7065 -0.9005 178.4502 178.2061 -1.4486 0.3067 -179.348 -0.3186 -179.8878 179.2787 -0.2904 0.3086 179.8775 -179.5254 0.0435 0.7353 -179.8835 -178.6142 0.7669 0.4428 -179.8252 -179.9077 -0.1757 179.7926 0.0141 0.4138 -179.3648 179.6129 -0.6082 -0.1188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.56466099999983 AuxInfo=1/0/N:6,12,10,11,7,8,15,16,13,14,17,9,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.4/rA:29ClP4OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s5;s3;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.944485 0.000000 5.871549 1.625497 0.000000 7.205658 1.506827 2.604057 0.000000 6.963371 1.763347 2.724982 2.804044 0.000000 8.457618 1.800867 2.634783 2.707024 2.886803 0.000000 7.078596 2.743452 3.156571 4.058640 1.396136 3.386709 0.000000 7.311210 2.743680 3.879747 3.171763 1.396126 3.950151 2.415967 0.000000 4.510538 2.658693 1.361012 3.332720 3.286399 3.971648 3.622617 4.220141 0.000000 7.528520 4.042785 4.484029 5.220585 2.418147 4.674712 1.394890 2.789647 4.736604 0.000000 7.747372 4.042965 5.019400 4.565332 2.418197 5.097828 2.789768 1.394868 5.207707 2.415920 0.000000 7.850756 4.555721 5.265195 5.425905 2.792374 5.395699 2.416120 2.416015 5.425296 1.394907 1.394867 0.000000 3.999881 3.076307 2.386576 3.213577 3.538067 4.720148 4.193537 4.030578 1.394879 5.134462 5.002082 5.484526 0.000000 3.999675 3.873249 2.386984 4.701993 4.282436 4.910426 4.207124 5.291301 1.394881 5.167233 6.082455 6.028939 2.415906 0.000000 2.703184 4.448928 3.658603 4.533076 4.666508 6.093003 5.160193 4.987174 2.416222 5.878666 5.727173 6.135502 1.394988 2.789866 0.000000 2.702930 5.032818 3.658654 5.685880 5.253040 6.241357 5.170856 6.051520 2.415988 5.906898 6.691169 6.626273 2.789614 1.394831 2.416019 0.000000 1.720658 5.265495 4.150891 5.616917 5.414274 6.742509 5.585984 5.921121 2.789880 6.230796 6.532701 6.675188 2.415970 2.416050 1.394869 1.394912 0.000000 8.536772 2.419980 2.824256 3.636313 3.073784 1.093349 3.091872 4.307263 4.108395 4.330938 5.267906 5.277700 5.079384 4.782941 6.381255 6.147648 6.834934 0.000000 9.306821 2.406958 3.604303 3.002717 3.136078 1.093503 3.728713 3.916541 4.890491 4.843131 4.989344 5.380797 5.475051 5.903313 6.853355 7.199883 7.609138 1.776477 0.000000 8.694758 2.405674 2.872130 2.926800 3.836941 1.093560 4.378806 4.871196 4.209883 5.709476 6.095383 6.449013 4.985425 5.107889 6.352428 6.448832 6.979907 1.773116 1.775445 0.000000 7.105095 2.892130 2.881155 4.367054 2.160691 3.176898 1.086230 3.404276 3.454508 2.147966 3.875956 3.396452 4.354312 3.798725 5.337229 4.894117 5.566111 2.594807 3.728501 4.058232 0.000000 7.514117 2.892327 4.168445 2.763175 2.160452 4.178616 3.404060 1.086051 4.504822 3.875658 2.147811 3.396203 4.071144 5.727003 5.036027 6.448504 6.153562 4.771354 4.056765 4.958586 4.308279 0.000000 7.882713 4.897512 5.126634 6.177182 3.402091 5.338204 2.154070 3.875679 5.333231 1.086031 3.400076 2.154038 5.874341 5.513761 6.521898 6.198656 6.670266 4.800760 5.552221 6.345215 2.471318 4.961686 0.000000 8.251629 4.897715 5.944090 5.172212 3.402136 5.987393 3.875845 2.154045 6.064451 3.400181 1.086077 2.154128 5.667750 6.979740 6.277856 7.483353 7.165927 6.248366 5.777661 6.954289 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5.970164 4.530136 6.712327 6.132716 7.037661 5.867577 6.980370 3.395521 6.507451 7.526003 7.311075 3.876537 2.146148 3.406460 1.087001 2.163435 6.821107 8.026353 7.223368 5.477539 7.450264 6.638399 8.336438 7.989005 4.959752 2.463263 4.313716 0.000000 0.5913444 0.2327721 0.1985492 -9.95712 -9.93299 -9.93047 -9.92870 -9.92794 -9.92687 -9.92508 -9.91813 -9.91579 -9.91466 -9.90841 -9.90271 -9.18614 -7.01143 -6.99799 -6.99748 -6.44466 -4.66240 -4.65936 -4.65762 -1.01557 -0.90198 -0.83016 -0.81245 -0.77571 -0.72683 -0.70555 -0.69744 -0.69175 -0.66326 -0.60201 -0.57766 -0.57570 -0.56836 -0.52788 -0.50992 -0.46379 -0.45316 -0.44520 -0.43384 -0.42140 -0.41685 -0.40679 -0.40059 -0.39167 -0.38935 -0.38253 -0.37511 -0.36401 -0.35442 -0.34735 -0.34542 -0.33369 -0.32768 -0.31695 -0.29412 -0.27699 -0.27030 -0.26008 -0.25387 -0.24134 -0.23348 -0.22149 -0.20568 -0.07641 -0.05977 -0.04627 -0.03674 0.02638 0.03558 0.05221 0.05824 0.08373 0.09299 0.10146 0.10467 0.10972 0.11767 0.12568 0.13168 0.13662 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-0.51110 -0.22400 -0.43104 -0.18726 -0.04455 -0.13838 0.39389 -0.27732 0.95341 0.27490 0.13601 -0.28723 -0.21582 -0.13253 0.18498 3.13234 -0.40387 0.00787 1.28423 -1.23677 0.42676 -0.52068 0.08848 0.12245 -0.09232 -0.51319 0.29435 0.02009 1.02838 -0.32522 0.10495 0.21399 0.05632 0.08503 -0.15123 0.12255 0.19904 0.57577 -0.84923 -0.62385 -1.02419 0.06610 -1.05081 1.31866 1.22382 0.43364 0.13224 0.93166 0.27706 -0.14145 -0.14020 1.28638 -2.57616 -0.17199 -0.08316 -0.30380 2.48367 2.23762 -0.98456 -0.26718 0.26011 -0.08503 0.10655 0.02431 -0.00168 0.08237 -0.06542 -0.13994 -0.27679 -0.09085 0.01744 -0.10113 0.00301 -0.01629 -0.13651 -0.01532 -0.02299 0.01327 -0.01027 0.00254 0.01534 -0.06686 -0.04987 -0.02139 -0.02721 -0.05681 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97422 1.01011 1.08641 0.92228 1.79037 1.79586 1.80289 0.22797 0.22783 0.22696 0.77012 0.83654 0.92923 0.68518 0.81515 0.93950 0.74218 1.22739 0.95306 1.02664 1.02194 0.27261 1.82899 1.83492 1.83360 0.16604 0.16332 0.16406 0.55197 0.64145 0.60932 0.33185 0.30725 0.15059 1.13208 0.85962 0.91322 0.94018 1.04445 1.21464 1.26881 0.26257 0.43792 0.47398 1.13251 0.85920 0.94829 1.01033 1.17105 1.16989 1.05591 0.46712 0.45362 0.36014 1.17422 0.81397 0.73402 0.58219 0.83589 0.91026 0.93738 0.20573 -0.00236 -0.05030 1.17408 0.81432 0.71791 0.77848 0.93707 0.92962 0.93295 0.20524 0.21215 0.19036 1.17436 0.81400 0.75562 0.51936 0.78667 0.90693 0.93447 0.19500 0.04586 0.13927 1.17438 0.81399 0.75619 0.54144 0.77024 0.90110 0.95101 0.16639 0.04467 0.20914 1.17436 0.81406 0.77527 0.23656 0.80203 0.80532 0.96475 0.01908 0.10255 -0.10984 1.17438 0.81410 0.75696 0.50787 0.78305 0.89938 0.94332 0.18661 0.04152 0.11765 1.17438 0.81411 0.75761 0.50453 0.78524 0.90158 0.93822 0.21065 0.04351 0.07356 1.17441 0.81411 0.75980 0.52293 0.77596 0.92132 0.91981 0.21052 0.15963 -0.03286 1.17430 0.81407 0.75311 0.52231 0.89398 0.83381 0.92865 0.12809 0.17884 0.12842 1.17432 0.81410 0.75206 0.52183 0.87782 0.83238 0.93487 0.10407 0.18793 0.17979 1.17435 0.81405 0.75304 0.51225 0.86944 0.82428 0.93702 0.02396 0.16403 0.10369 1.17435 0.81410 0.75406 0.49597 0.88661 0.82557 0.92033 0.12434 0.14850 0.02198 1.17434 0.81401 0.75154 0.61861 0.82251 0.83119 0.95666 0.04264 0.14431 0.03244 0.50674 0.24925 0.50314 0.23074 0.50214 0.20916 0.52006 0.22367 0.51511 0.19517 0.51917 0.23803 0.51884 0.23705 0.51921 0.23734 0.51242 0.18193 0.51523 0.22889 0.51560 0.22844 0.51571 0.22953 3.3832 -2.5621 3.2594 5.3511 -113.3320 -114.9891 -107.1330 -6.0220 0.7250 8.4303 -1.5140 -3.1711 4.6850 -6.0220 0.7250 8.4303 107.6823 -28.4625 24.8801 57.0035 -2.9873 13.4904 12.3929 -26.6615 26.7557 12.2246 -5050.9066 -1713.0416 -712.6395 -287.1515 -121.9122 -292.5174 28.6281 -42.8238 14.3896 -1037.1607 -864.8116 -450.8951 7.9165 15.8490 -113.1105 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 0 254.56466099999983 AuxInfo=1/0/N:6,12,10,11,7,8,15,16,13,14,17,9,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.4/rA:29ClP4OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s5;s3;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.233925 0.000000 6.035135 1.783216 0.000000 7.334078 1.603486 2.886592 0.000000 7.446909 1.859495 2.859196 2.883318 0.000000 8.692931 1.857149 2.695953 2.936772 3.060784 0.000000 7.599743 2.863472 3.228035 4.180257 1.414885 3.597003 0.000000 7.881502 2.811173 4.046407 3.149571 1.414477 4.113718 2.461745 0.000000 4.623232 2.818674 1.414513 3.470549 3.526909 4.080598 3.853332 4.480231 0.000000 8.176484 4.171818 4.574665 5.317062 2.440681 4.908087 1.412432 2.834715 4.997021 0.000000 8.438457 4.136552 5.183036 4.554784 2.440605 5.297413 2.834466 1.412964 5.493688 2.453214 0.000000 8.579751 4.673923 5.397952 5.467882 2.815014 5.623395 2.449481 2.449366 5.712727 1.415268 1.414291 0.000000 4.115976 3.247261 2.490150 3.243097 3.924845 4.827694 4.580361 4.475309 1.416818 5.591053 5.506033 5.994604 0.000000 4.110248 4.038601 2.398320 4.869358 4.480470 5.034406 4.394689 5.516443 1.414204 5.385606 6.331542 6.276363 2.462099 0.000000 2.798105 4.640281 3.760302 4.551837 5.093878 6.223795 5.609716 5.502333 2.441204 6.435582 6.342919 6.768723 1.412886 2.832243 0.000000 2.796759 5.227502 3.702896 5.824452 5.540329 6.386324 5.468103 6.385293 2.444874 6.268651 7.080605 7.030204 2.842641 1.411335 2.460150 0.000000 1.827037 5.448250 4.208431 5.672966 5.775894 6.868429 5.975610 6.356908 2.796198 6.724504 7.064715 7.234547 2.435169 2.429027 1.407448 1.408874 0.000000 8.795491 2.460798 2.809461 3.839245 3.201127 1.100407 3.275805 4.436439 4.204532 4.546237 5.439733 5.483310 5.197988 4.892683 6.532035 6.293686 6.976281 0.000000 9.596358 2.446652 3.690064 3.192246 3.330747 1.101160 3.973437 4.107303 5.027568 5.124187 5.228525 5.656805 5.626783 6.052375 7.035939 7.381743 7.783242 1.806618 0.000000 8.733991 2.434700 2.878722 3.163695 3.986958 1.100700 4.561946 5.014792 4.201596 5.920058 6.274782 6.655597 4.919504 5.132244 6.289487 6.455910 6.928058 1.800301 1.801909 0.000000 7.513787 3.008686 2.880490 4.526369 2.185489 3.387000 1.096104 3.454583 3.616227 2.179731 3.930314 3.443539 4.635475 3.924258 5.667488 5.110537 5.849733 2.797779 3.969025 4.243350 0.000000 8.015065 2.898973 4.324974 2.646649 2.172653 4.280027 3.446655 1.095900 4.716142 3.930365 2.192486 3.450923 4.445135 5.916283 5.478000 6.732676 6.522920 4.843823 4.178091 5.043608 4.348835 0.000000 8.536614 5.039402 5.195378 6.298827 3.434626 5.586845 2.176155 3.929904 5.580322 1.095221 3.445121 2.180793 6.313553 5.720151 7.067937 6.554781 7.162449 5.040463 5.852577 6.574935 2.508482 5.025518 0.000000 8.980128 4.986870 6.125256 5.130942 3.434063 6.183600 3.929619 2.175923 6.355423 3.445515 1.095164 2.180302 6.181132 7.238204 6.919989 7.887615 7.723650 6.419173 6.011678 7.132851 5.025417 2.527102 4.349713 0.000000 9.216177 5.769513 6.447977 6.525668 3.910670 6.676317 3.440839 3.441210 6.691094 2.178839 2.178650 1.095658 6.942642 7.154199 7.603807 7.808930 7.999410 6.486045 6.665504 7.722670 4.346992 4.358208 2.509504 2.510229 0.000000 4.980477 2.894691 2.753139 2.407373 3.728001 4.562610 4.684402 4.058230 2.184125 5.712210 5.213287 5.937372 1.094756 3.452592 2.182480 3.937204 3.431828 5.139919 5.207779 4.654329 4.905843 3.785105 6.568366 5.787207 6.916717 0.000000 4.980924 4.291986 2.589098 5.382240 4.685737 4.924944 4.335958 5.884271 2.170872 5.329980 6.646958 6.410408 3.445756 1.093934 3.926020 2.184290 3.429307 4.561582 5.974808 5.030917 3.624579 6.406271 5.503295 7.633387 7.267286 4.345617 0.000000 2.927584 5.284241 4.660180 4.893153 5.710107 6.949285 6.367650 5.884139 3.435864 7.113784 6.686394 7.260157 2.177845 3.925953 1.093748 3.448370 2.176882 7.367598 7.673648 7.002554 6.553400 5.700115 7.810451 7.111939 8.050066 2.516673 5.019750 0.000000 2.926630 6.176474 4.577499 6.875381 6.400244 7.204276 6.142928 7.289271 3.439966 6.841465 7.883853 7.682912 3.936325 2.180492 3.448867 1.093723 2.179272 6.990121 8.226645 7.265133 5.683744 7.715731 6.970763 8.708806 8.385765 5.030857 2.526953 4.347996 0.000000 0.5813104 0.2052193 0.1801043 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7970 LenP2D= 25281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.31D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1452.79395652334 -1452.64240514497 0.151551378373 -1453.02944010478 -0.387034959813 -1453.19162731612 -0.162187211336 -1453.25959683199 -0.067969515870 -1453.27162609631 -0.012029264319 -1453.27319162040 -0.001565524091 -1453.27342720728 -0.000235586886 -1453.27344580340 -0.000018596116 -1453.27344870528 -0.000002901885 -1453.27355468179 -0.000105976507 -1453.27355430456 0.000000377229 -1453.27355516793 -0.000000863369 -1453.27355541320 -0.000000245267 -1453.27355545576 -0.000000042566 -1453.27355545726 -0.000000001492 -1453.27355545756 -0.000000000301 -1453.27355545754 0.000000000012 -1453.27355545756 -0.000000000015 -1453.27355546 19 1.449300234298e+03 -6.216650623215e+03 1.917687929837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33105891e+00 -1.00801605e+00 1.28236039e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.037546453 -0.027519698 -0.008331472 0.050302059 0.014563405 0.030840227 -0.030944338 0.014812859 0.055355825 -0.007347683 0.024825193 -0.098555880 0.003905408 -0.024469598 -0.000034351 0.008521698 0.008562900 0.020321042 -0.000733655 0.001233508 0.011124031 0.001245402 0.002677293 -0.012591803 -0.014867159 -0.011187514 -0.006982179 -0.000179118 -0.003119637 0.011212030 0.003766950 -0.004966144 -0.008365165 0.004664775 -0.010912957 0.000490096 -0.003569862 -0.005258061 -0.013893973 0.001736839 0.004324456 0.011843111 -0.000425335 -0.002672872 -0.008032077 -0.005029823 -0.000674862 0.008848831 0.023003132 0.016710794 0.004559172 0.001567655 -0.000656357 0.006492693 0.004151812 -0.000887727 -0.003429642 -0.003638306 0.003703129 -0.001922661 -0.003373126 0.003169208 0.005775944 -0.001753778 0.005277968 -0.005212710 0.000062847 -0.002525530 0.005734705 0.001967940 -0.002700014 -0.005159465 0.002378643 -0.006077159 0.000708506 0.005868261 0.005414476 -0.003686788 0.002306973 0.002675994 0.004227429 -0.002088294 -0.002215565 -0.004307757 -0.003953462 -0.002107489 0.002972283 0.098555880 0.016851113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1453.31203900070 -1453.31206472058 -0.000025719884 -1453.31206204815 0.000002672439 -1453.31206498944 -0.000002941295 -1453.31206504660 -0.000000057163 -1453.31206505493 -0.000000008326 -1453.31206505509 -0.000000000164 -1453.31206505507 0.000000000020 -1453.31206505508 -0.000000000002 -1453.31206506 9 1.447662130042e+03 -6.117276568585e+03 1.869207497141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V -100.697555 -76.473758 -18.800115 -18.737712 -9.976036 -9.962823 -9.942209 -9.936457 -9.931792 -9.931687 -9.930978 -9.929301 -9.924526 -9.922560 -9.920698 -9.917958 -9.913430 -9.176575 -7.002318 -6.988573 -6.988336 -6.446682 -4.664712 -4.662043 -4.660744 -0.962718 -0.877542 -0.805562 -0.800810 -0.756285 -0.714853 -0.699616 -0.691726 -0.687833 -0.658430 -0.590296 -0.570522 -0.569219 -0.552144 -0.522600 -0.493531 -0.461716 -0.440892 -0.432070 -0.426332 -0.420180 -0.411514 -0.405050 -0.397516 -0.392963 -0.388183 -0.386757 -0.366009 -0.358964 -0.346681 -0.342101 -0.332352 -0.329905 -0.324314 -0.315671 -0.298466 -0.267394 -0.264183 -0.255416 -0.250553 -0.238702 -0.237360 -0.226863 -0.203242 -0.080281 -0.061764 -0.049118 -0.040175 -0.018010 -0.009829 0.013257 0.042763 0.059032 0.077977 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5.914845 6.360560 8.802440 22.249056 22.288829 22.498168 22.518209 22.528970 22.553400 22.563989 22.610989 22.620202 22.652982 22.677363 22.750264 22.763748 41.501489 41.552260 166.746813 217.703020 137.016914 106.132332 29.116694 29.119303 15.957871 15.956773 15.954042 15.955097 15.954979 15.956096 15.955974 15.955949 15.953885 15.955292 15.955066 15.954852 15.954484 21.398072 20.479102 20.497558 20.497472 15.604017 14.668339 14.668868 14.673336 2.556188 2.726516 1.904194 1.530450 2.337769 1.723883 1.619266 1.621152 1.611532 2.054871 1.775388 1.487711 1.476650 1.745097 1.537058 1.194683 1.554059 1.554595 1.513892 1.411759 1.451580 1.195008 1.257551 1.198412 1.259902 1.219272 1.327075 1.521657 1.516440 1.133004 1.935181 1.472097 1.599869 1.490097 1.707970 2.146647 2.057014 2.380717 1.260604 1.155900 1.153554 2.208551 2.131132 1.822746 1.592839 1.385610 1.398564 1.762775 2.804388 2.645616 2.253878 1.868055 1.888651 1.430540 1.561346 1.727855 1.543394 1.444663 1.266508 1.200962 1.279468 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57.407586 57.405484 57.396484 57.407104 57.393332 57.393670 57.395699 57.395687 57.381792 57.382597 105.848549 105.841585 431.570585 561.907465 1.447662130042D+03 PT2501.200S 2017-07-28T04:03:36.000+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 Cl P O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.008504 1.172805 -0.547474 -0.628064 -0.141007 -0.892171 -0.271529 -0.328532 0.415853 -0.224852 -0.203386 -0.225633 -0.355584 -0.379161 -0.176133 -0.165801 -0.188253 0.244003 0.266120 0.288697 0.256267 0.289718 0.242802 0.244114 0.243453 0.305653 0.255880 0.255963 0.254758 0.00000 -9.96282 -9.94221 -9.93646 -9.93179 -9.93169 -9.93098 -9.92930 -9.92453 -9.92256 -9.92070 -9.91796 -9.91343 -9.17658 -7.00232 -6.98857 -6.98834 -6.44668 -4.66471 -4.66204 -4.66074 -0.96272 -0.87754 -0.80556 -0.80081 -0.75628 -0.71485 -0.69962 -0.69173 -0.68783 -0.65843 -0.59030 -0.57052 -0.56922 -0.55214 -0.52260 -0.49353 -0.46172 -0.44089 -0.43207 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183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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|V|V|V|V|V|V|V|V -100.69755 -76.47376 -18.80012 -18.73771 -9.97604 -9.96282 -9.94221 -9.93646 -9.93179 -9.93169 -9.93098 -9.92930 -9.92453 -9.92256 -9.92070 -9.91796 -9.91343 -9.17658 -7.00232 -6.98857 -6.98834 -6.44668 -4.66471 -4.66204 -4.66074 -0.96272 -0.87754 -0.80556 -0.80081 -0.75628 -0.71485 -0.69962 -0.69173 -0.68783 -0.65843 -0.59030 -0.57052 -0.56922 -0.55214 -0.52260 -0.49353 -0.46172 -0.44089 -0.43207 -0.42633 -0.42018 -0.41151 -0.40505 -0.39752 -0.39296 -0.38818 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0.12446 -0.10325 1.17442 0.81414 0.75725 0.51911 0.78427 0.88406 0.93383 0.17963 0.05060 0.11794 1.17442 0.81415 0.75745 0.51936 0.78727 0.88615 0.92863 0.20898 0.05365 0.07303 1.17445 0.81415 0.75942 0.53323 0.77977 0.90679 0.90758 0.21049 0.16141 -0.02720 1.17435 0.81412 0.75169 0.54194 0.88869 0.81747 0.92232 0.10702 0.20300 0.10955 1.17437 0.81412 0.75249 0.53770 0.87692 0.81204 0.93305 0.10157 0.20103 0.16507 1.17439 0.81409 0.75405 0.52595 0.87055 0.80344 0.93915 0.02959 0.17009 0.10226 1.17439 0.81413 0.75474 0.51188 0.88727 0.80928 0.91768 0.10767 0.18621 0.02084 1.17449 0.81403 0.74913 0.64546 0.77524 0.81753 0.94372 0.03449 0.17823 -0.01707 0.50163 0.23974 0.50038 0.23498 0.49955 0.21171 0.51396 0.23260 0.50904 0.20337 0.51479 0.24789 0.51451 0.24665 0.51481 0.24824 0.50504 0.19104 0.51129 0.23734 0.51112 0.23331 0.51158 0.23322 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 Cl P O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.066842 1.116459 -0.541412 -0.628134 -0.150822 -0.863253 -0.261246 -0.295468 0.378379 -0.215272 -0.203090 -0.220111 -0.330134 -0.368355 -0.183571 -0.184095 -0.115238 0.258628 0.264640 0.288741 0.253442 0.287588 0.237318 0.238842 0.236950 0.303918 0.251370 0.255577 0.255193 0.00000 1.75593137e+00 -5.01314501e-01 1.29523495e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4631 -1.2742 3.2922 5.6905 -116.4578 -110.8515 -108.2635 -5.2690 0.8722 6.1498 -4.6002 1.0061 3.5941 -5.2690 0.8722 6.1498 147.9806 -14.4078 32.7899 71.1276 -1.9850 13.9169 14.4213 -27.2324 24.2338 13.9456 -5959.0384 -1607.9221 -772.3723 -222.4654 -165.6582 -189.5080 36.9221 -59.5925 36.3367 -1132.0209 -985.6265 -445.9037 8.3662 3.2887 -83.5200 0 -1453.3120651 4.509E-9 1.974E-5 -3.4201206,0.7480095,2.672111,-3.9173822,0.6484731,4.5722355 C01 [X(C13H12Cl1O2P1)] 1.7559314 -0.5013145 1.295235 @ -0.000012202 -0.000012529 -0.000002442 -0.000016564 -0.000015851 -0.000027018 0.000071385 0.000072009 0.000020135 -0.000000320 -0.000011463 0.000044871 -0.000022730 0.000042022 0.000007959 0.000000538 -0.000009147 -0.000019896 -0.000003830 -0.000015868 -0.000008576 0.000026359 -0.000018405 0.000001181 -0.000061661 -0.000077831 -0.000050147 0.000000788 0.000000878 0.000000530 -0.000001258 0.000014619 -0.000004061 0.000001460 0.000000727 0.000012507 0.000019709 0.000014719 0.000007188 0.000002183 0.000003093 0.000008134 -0.000020113 -0.000014442 0.000008931 -0.000000467 0.000000954 0.000003759 0.000024538 0.000006565 -0.000009426 -0.000000889 0.000005826 0.000000904 -0.000000012 0.000003186 0.000000752 -0.000006693 0.000003386 0.000000066 -0.000001708 0.000005821 0.000001718 -0.000002102 0.000000369 -0.000000995 -0.000000055 0.000005907 0.000004341 0.000003731 0.000000175 0.000003835 0.000003506 0.000002509 0.000003579 -0.000004527 -0.000003511 -0.000001954 -0.000000337 0.000002588 -0.000003102 0.000002411 -0.000004704 -0.000002047 -0.000001140 -0.000001600 -0.000000727 254.56466099999983 AuxInfo=1/0/N:6,12,10,11,7,8,15,16,13,14,17,9,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.4/rA:29ClP4OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s5;s3;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000149844 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12ClO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.56466099999983 0 1 AuxInfo=1/0/N:6,12,10,11,7,8,15,16,13,14,17,9,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.4/rA:29ClP4OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s5;s3;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9749.inp" -scrdir="/scratch/" chk=000149844-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149844 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 35 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000213 0.000043 0.093032 0.032084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.210762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.0948876723 210 480 210 69 69 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 29 29 29 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 0 254.56466099999983 AuxInfo=1/0/N:6,12,10,11,7,8,15,16,13,14,17,9,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.4/rA:29ClP4OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s5;s3;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.233925 0.000000 6.035135 1.783217 0.000000 7.334078 1.603485 2.886592 0.000000 7.446909 1.859494 2.859196 2.883317 0.000000 8.692931 1.857149 2.695954 2.936771 3.060784 0.000000 7.599743 2.863472 3.228035 4.180257 1.414885 3.597004 0.000000 7.881501 2.811173 4.046407 3.149571 1.414477 4.113718 2.461745 0.000000 4.623232 2.818674 1.414514 3.470548 3.526908 4.080598 3.853332 4.480230 0.000000 8.176485 4.171818 4.574664 5.317062 2.440682 4.908087 1.412432 2.834716 4.997021 0.000000 8.438457 4.136552 5.183036 4.554784 2.440606 5.297413 2.834465 1.412964 5.493688 2.453214 0.000000 8.579751 4.673922 5.397952 5.467882 2.815014 5.623394 2.449480 2.449366 5.712726 1.415267 1.414291 0.000000 4.115976 3.247261 2.490151 3.243096 3.924845 4.827694 4.580361 4.475309 1.416818 5.591053 5.506033 5.994604 0.000000 4.110248 4.038601 2.398320 4.869357 4.480470 5.034405 4.394689 5.516443 1.414204 5.385606 6.331541 6.276362 2.462099 0.000000 2.798105 4.640281 3.760303 4.551837 5.093877 6.223796 5.609717 5.502333 2.441204 6.435582 6.342919 6.768723 1.412886 2.832243 0.000000 2.796760 5.227502 3.702896 5.824452 5.540329 6.386324 5.468103 6.385293 2.444874 6.268652 7.080606 7.030204 2.842641 1.411336 2.460150 0.000000 1.827038 5.448250 4.208432 5.672966 5.775894 6.868429 5.975610 6.356908 2.796198 6.724505 7.064715 7.234547 2.435169 2.429027 1.407449 1.408873 0.000000 8.795491 2.460798 2.809461 3.839245 3.201128 1.100407 3.275805 4.436440 4.204532 4.546237 5.439734 5.483310 5.197988 4.892683 6.532035 6.293686 6.976281 0.000000 9.596359 2.446652 3.690065 3.192246 3.330747 1.101159 3.973438 4.107304 5.027568 5.124187 5.228526 5.656805 5.626784 6.052374 7.035940 7.381743 7.783243 1.806618 0.000000 8.733991 2.434700 2.878722 3.163695 3.986958 1.100700 4.561946 5.014792 4.201596 5.920057 6.274782 6.655596 4.919505 5.132243 6.289487 6.455910 6.928058 1.800300 1.801909 0.000000 7.513786 3.008686 2.880489 4.526369 2.185489 3.387000 1.096105 3.454584 3.616226 2.179731 3.930315 3.443539 4.635475 3.924257 5.667488 5.110537 5.849733 2.797779 3.969026 4.243350 0.000000 8.015066 2.898973 4.324974 2.646650 2.172653 4.280027 3.446655 1.095900 4.716142 3.930365 2.192486 3.450923 4.445135 5.916283 5.478000 6.732677 6.522920 4.843823 4.178091 5.043609 4.348835 0.000000 8.536614 5.039402 5.195378 6.298826 3.434626 5.586845 2.176155 3.929904 5.580322 1.095220 3.445121 2.180793 6.313553 5.720152 7.067937 6.554782 7.162449 5.040464 5.852577 6.574935 2.508482 5.025518 0.000000 8.980128 4.986869 6.125256 5.130942 3.434062 6.183599 3.929618 2.175922 6.355422 3.445514 1.095163 2.180302 6.181131 7.238203 6.919989 7.887615 7.723649 6.419173 6.011677 7.132850 5.025417 2.527101 4.349712 0.000000 9.216177 5.769513 6.447977 6.525668 3.910671 6.676317 3.440839 3.441210 6.691094 2.178839 2.178650 1.095658 6.942643 7.154199 7.603808 7.808930 7.999410 6.486046 6.665504 7.722670 4.346993 4.358209 2.509504 2.510229 0.000000 4.980477 2.894691 2.753140 2.407373 3.728000 4.562610 4.684402 4.058230 2.184124 5.712210 5.213288 5.937372 1.094755 3.452591 2.182479 3.937203 3.431828 5.139919 5.207780 4.654329 4.905843 3.785106 6.568366 5.787206 6.916717 0.000000 4.980924 4.291985 2.589098 5.382239 4.685736 4.924944 4.335957 5.884270 2.170872 5.329980 6.646957 6.410407 3.445756 1.093934 3.926020 2.184290 3.429306 4.561581 5.974808 5.030917 3.624578 6.406271 5.503295 7.633385 7.267285 4.345617 0.000000 2.927584 5.284240 4.660180 4.893153 5.710106 6.949285 6.367650 5.884139 3.435863 7.113784 6.686394 7.260157 2.177844 3.925952 1.093747 3.448370 2.176883 7.367598 7.673648 7.002554 6.553400 5.700115 7.810451 7.111939 8.050066 2.516672 5.019749 0.000000 2.926631 6.176475 4.577499 6.875380 6.400245 7.204277 6.142929 7.289271 3.439966 6.841465 7.883854 7.682912 3.936325 2.180493 3.448868 1.093724 2.179272 6.990121 8.226645 7.265133 5.683744 7.715732 6.970763 8.708805 8.385765 5.030857 2.526953 4.347996 0.000000 C13H12ClO2P 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 0 254.56466099999983 AuxInfo=1/0/N:6,12,10,11,7,8,15,16,13,14,17,9,5,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.4/rA:29ClP4OO1C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s5;s3;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5813105 0.2052193 0.1801043 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= 9045 NPrTT= 44942 LenC2= 7970 LenP2D= 25281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.31D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1452.84709292492 -1452.51994352369 0.327149401237 -1452.94809849089 -0.428154967207 -1453.25006325717 -0.301964766279 -1453.28363747609 -0.033574218917 -1453.31048707676 -0.026849600666 -1453.31160571041 -0.001118633655 -1453.31194499003 -0.000339279618 -1453.31197333822 -0.000028348192 -1453.31197574239 -0.000002404171 -1453.31199676174 -0.000021019344 -1453.31199225980 0.000004501935 -1453.31199769387 -0.000005434071 -1453.31199756367 0.000000130201 -1453.31199775815 -0.000000194482 -1453.31199776096 -0.000000002810 -1453.31199776122 -0.000000000253 -1453.31199776123 -0.000000000015 -1453.31199776130 -0.000000000072 -1453.31199776 19 1.447662352799e+03 -6.117277077564e+03 1.869207839331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138685. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 3.78D+02 9.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 9.29D+01 1.73D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 5.61D-01 1.66D-01. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 6.61D-04 4.14D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 1.31D-07 3.09D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 1.35D-11 3.67D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 3.12D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.345 9.259 157.545 1.435 0.129 164.013 303.336 26.366 278.810 7.539 8.799 387.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1866.200S 2017-07-28T04:12:32.000+02:00 -100.69755 -76.47375 -18.80012 -18.73768 -9.97601 -9.96281 -9.94222 -9.93647 -9.93180 -9.93169 -9.93098 -9.92931 -9.92452 -9.92255 -9.92069 -9.91795 -9.91341 -9.17657 -7.00232 -6.98857 -6.98833 -6.44668 -4.66471 -4.66204 -4.66074 -0.96272 -0.87753 -0.80555 -0.80082 -0.75628 -0.71485 -0.69962 -0.69172 -0.68783 -0.65843 -0.59030 -0.57053 -0.56922 -0.55214 -0.52260 -0.49353 -0.46171 -0.44089 -0.43207 -0.42634 -0.42018 -0.41151 -0.40505 -0.39752 -0.39296 -0.38818 -0.38675 -0.36600 -0.35895 -0.34669 -0.34210 -0.33235 -0.32990 -0.32431 -0.31567 -0.29846 -0.26739 -0.26417 -0.25542 -0.25056 -0.23870 -0.23735 -0.22684 -0.20324 -0.08029 -0.06177 -0.04911 -0.04016 -0.01800 -0.00982 0.01325 0.04279 0.05904 0.07798 0.08778 0.09154 0.10121 0.11061 0.11633 0.12276 0.13065 0.13487 0.14718 0.14888 0.15395 0.15452 0.17012 0.17800 0.19813 0.20176 0.20945 0.21985 0.22423 0.23233 0.24640 0.25050 0.25326 0.25649 0.26895 0.27691 0.29429 0.30016 0.31371 0.32129 0.32557 0.33044 0.33838 0.34436 0.35023 0.35411 0.35981 0.36783 0.37769 0.38378 0.38803 0.39098 0.39732 0.40155 0.40385 0.41562 0.41862 0.42758 0.43612 0.44661 0.44919 0.45426 0.47885 0.49108 0.51269 0.52207 0.53112 0.55365 0.58194 0.58304 0.60089 0.60907 0.61361 0.62586 0.63103 0.63393 0.65294 0.68478 0.68880 0.70088 0.71563 0.72918 0.75074 0.77367 0.78592 0.79638 0.82551 0.83105 0.87213 0.88726 0.90256 0.91239 0.93188 0.94100 0.94893 0.96972 0.98248 1.00514 1.02442 1.05071 1.06045 1.07294 1.07727 1.09111 1.10785 1.12253 1.16434 1.17691 1.23377 1.26395 1.29366 1.36204 1.44409 1.47598 1.54865 1.73881 4.70151 4.74420 4.81665 5.88006 5.91090 5.91484 6.36057 8.80242 22.24907 22.28882 22.49818 22.51820 22.52896 22.55341 22.56400 22.61100 22.62019 22.65297 22.67737 22.75026 22.76376 41.50151 41.55226 166.74682 217.70302 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 Cl P O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.066853 1.117003 -0.541566 -0.628241 -0.151399 -0.863268 -0.261031 -0.295349 0.378658 -0.215244 -0.203081 -0.220118 -0.330218 -0.368433 -0.183587 -0.184078 -0.115254 0.258625 0.264630 0.288720 0.253444 0.287470 0.237317 0.238848 0.236971 0.303891 0.251374 0.255581 0.255189 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 16 17 Cl P O O C C C C C C C C C C C C C -0.066853 1.117003 -0.541566 -0.628241 -0.151399 -0.051294 -0.007587 -0.007880 0.378658 0.022073 0.035767 0.016853 -0.026327 -0.117058 0.071994 0.071110 -0.115254 0.00000 -1.74025397e+00 6.92988279e-01 1.22653321e+00 1.97344910e+02 9.25934065e+00 1.57545113e+02 1.43474978e+00 1.29308457e-01 1.64012672e+02 -12.4588 -7.9422 -6.1284 0.0014 0.0019 0.0024 16.3554 18.9871 32.3079 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 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 16.1833 17.6096 32.2743 78.7853 89.0095 110.2184 117.6637 143.3921 187.0897 206.0500 222.5061 241.8936 291.5946 319.7035 337.2861 353.4914 396.9742 407.1561 413.7276 446.5150 491.7444 499.5079 557.3063 610.3901 624.0449 657.4894 682.4492 698.5632 702.6460 721.8705 766.0383 815.6903 827.0280 835.2700 863.2493 919.8806 938.9239 942.2869 949.9729 963.1200 986.7833 989.3946 993.4095 1009.4697 1016.5183 1027.1654 1068.7123 1081.3233 1092.8851 1104.9166 1172.5734 1175.7622 1187.7011 1199.6755 1288.9542 1310.7928 1333.6422 1363.8949 1381.6782 1400.2031 1427.5879 1430.8837 1437.5969 1465.2011 1468.2931 1584.4763 1588.4697 1595.4436 1596.4102 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