Gaussian 09 GINC-KIMIK2065 CBGUSER 000292273 EM64L-G09RevD.01 10-Apr-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 277.6845999999998 0 1 AuxInfo=1/0/N:16,17,19,13,12,15,14,11,10,18,9,5,7,8,6,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClSONC3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s3;s3;s6s9;s5;s9s12;s7;s8;s10;s10;s1s14;s15s18;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6388.inp" -scrdir="/scratch/" chk=000292273.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292273 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 32 16 14 12 12 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 1 1 34.9688527 31.9720718 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 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 3 0 0 2 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 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 R34 R35 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 19 18 6 8 9 10 5 7 20 6 12 11 8 14 15 11 13 16 17 21 22 13 23 24 18 25 19 26 27 28 29 30 31 32 19 33 1.7304 1.7532 1.7495 1.3695 1.4744 1.4242 1.3992 1.0181 1.4011 1.4153 1.3956 1.4125 1.4159 1.3928 1.4011 1.4135 1.5202 1.5213 1.1117 1.0887 1.3867 1.0895 1.089 1.3916 1.0871 1.4003 1.0933 1.0955 1.0975 1.0988 1.095 1.0982 1.0991 1.3948 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 6 9 5 5 7 4 4 6 2 2 5 4 4 8 2 2 7 3 3 11 3 3 3 16 16 17 6 6 9 5 5 13 9 9 12 7 7 18 8 8 19 10 10 10 27 27 28 10 10 10 30 30 31 1 1 14 15 15 18 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 8 10 7 20 20 6 12 12 5 11 11 8 14 14 7 15 15 11 13 13 16 17 21 17 21 21 9 22 22 13 23 23 12 24 24 18 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 19 19 18 33 33 104.2942 119.6133 125.2111 116.811 117.9761 122.5922 118.0794 119.3284 122.5926 116.0256 121.3817 122.7518 118.1611 119.0871 122.5481 116.5019 120.9498 125.6696 113.0327 121.2879 108.6297 101.6309 108.2507 113.6722 112.1691 111.7868 118.418 120.5302 121.0506 120.2066 120.2196 119.5738 119.3772 119.1271 121.4957 118.3504 121.1505 120.4991 120.3073 120.4883 119.2044 111.6639 111.9769 111.2212 107.7556 107.5147 106.4396 111.4978 111.1607 111.3021 108.2752 107.9146 106.4819 118.2987 118.6421 123.0592 118.2462 120.7194 121.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 8 8 6 6 10 10 9 9 9 7 7 20 20 5 5 20 20 4 4 12 12 4 4 6 6 2 2 5 5 4 4 14 14 4 4 8 8 2 2 7 7 3 3 13 13 3 3 11 11 3 3 3 17 17 17 21 21 21 3 3 3 16 16 16 21 21 21 5 5 23 23 7 7 25 25 8 8 26 26 1 1 14 14 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 6 6 8 8 9 9 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 5 11 7 15 11 13 16 17 21 6 12 6 12 8 14 8 14 2 11 2 11 13 23 13 23 9 22 9 22 2 15 2 15 18 25 18 25 19 26 19 26 6 22 6 22 12 24 12 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 24 9 24 1 19 1 19 18 33 18 33 15 33 15 33 0.8584 -179.2521 -0.8972 179.285 6.7894 -174.3451 77.2212 -162.648 -44.8158 -0.6907 179.3069 179.8113 -0.1911 0.6487 -179.3542 -179.8586 0.1385 -0.1931 179.9231 179.8093 -0.0745 -179.8238 0.1132 0.1739 -179.8891 -179.958 -0.3482 -0.067 179.5428 0.2699 -179.9203 -179.7272 0.0826 179.9705 -0.0397 -0.0323 179.9575 179.7502 -0.2255 -0.0706 179.9536 178.8914 -0.7163 0.1132 -179.4945 -178.9371 0.9863 -0.0156 179.9078 174.0497 -65.0098 53.9425 61.7106 -177.3489 -58.3966 -66.3309 54.6096 173.5619 -177.3839 61.6951 -56.8252 -60.8744 178.2046 59.6843 67.3636 -53.5574 -172.0777 -0.1291 179.9493 179.9335 0.0119 179.99 -0.0306 0.0001 179.9796 0.008 -179.975 179.9841 0.0011 -179.9774 0.0056 0.0432 -179.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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= 11325 NPrTT= 56384 LenC2= 9388 LenP2D= 29699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.26D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00344 0.00468 0.00968 0.01490 0.01758 0.01769 0.01856 0.01888 0.01904 0.01957 0.02006 0.02031 0.02063 0.02071 0.02075 0.02108 0.02117 0.02129 0.02137 0.02153 0.02180 0.02204 0.03776 0.04285 0.05300 0.05558 0.05666 0.05743 0.05779 0.08146 0.14624 0.15326 0.15444 0.15678 0.15969 0.15997 0.16001 0.16009 0.16026 0.16038 0.16063 0.16087 0.16510 0.16783 0.17783 0.20285 0.21166 0.22500 0.22706 0.23012 0.23537 0.24240 0.24517 0.24660 0.25007 0.25418 0.25825 0.28445 0.29633 0.30388 0.31669 0.32338 0.32627 0.33769 0.33820 0.33971 0.34201 0.34259 0.34360 0.34448 0.34590 0.34893 0.34942 0.35078 0.35162 0.37334 0.38660 0.40583 0.41072 0.41320 0.41568 0.43754 0.43883 0.44154 0.44637 0.45188 0.45800 0.46145 0.46703 0.47242 0.49428 0.54545 RFO step: Lambda=-1.24268161D-08. 1 2 0.00073902 0.00000038 0.00000100 0.00000098 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 R34 R35 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 A59 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 D79 D80 D81 D82 D83 3.45042 3.47884 3.47513 2.65116 2.81800 2.68260 2.65665 1.92856 2.67481 2.68142 2.66457 2.69169 2.68508 2.65969 2.68152 2.67626 2.90889 2.89472 2.09798 2.06627 2.65667 2.07293 2.06638 2.65564 2.06902 2.67633 2.06931 2.08905 2.08522 2.08680 2.08795 2.08459 2.08645 2.65626 2.06425 1.73972 2.08671 2.18647 2.02296 2.03140 2.12643 2.09428 2.06243 2.10384 2.06032 2.11702 2.12034 2.08941 2.07341 2.10682 2.07202 2.10080 2.18511 2.01369 2.08419 1.92527 1.82949 1.89185 1.97143 1.93116 1.91070 2.09087 2.07275 2.11944 2.11501 2.08344 2.08473 2.09610 2.07251 2.11452 2.08466 2.09816 2.10037 2.11373 2.08659 2.08263 1.92250 1.95462 1.91774 1.88779 1.89155 1.88812 1.92437 1.93135 1.92395 1.89739 1.89492 1.89102 2.06507 2.07999 2.13803 2.05486 2.11297 2.11535 0.45860 -2.75011 -0.47122 2.76056 0.07691 -3.08588 1.33562 -2.82040 -0.78122 -0.41252 2.71898 3.05016 -0.10153 0.39860 -2.73639 -3.06546 0.08273 -0.10009 3.11083 3.05142 -0.02085 3.13858 -0.00092 -0.01274 3.13095 -3.03561 0.08927 0.03833 -3.11997 0.12325 -3.11002 -3.02489 0.02503 -3.13690 0.00646 0.01112 -3.12871 3.01039 -0.10803 -0.04134 3.12343 3.09753 -0.02690 -0.02208 3.13668 -3.13253 0.01894 -0.01082 3.14065 -3.13078 -1.02911 1.06974 1.11149 -3.07002 -0.97117 -1.03750 1.06418 -3.12016 3.12850 1.02876 -1.06277 -1.05798 3.12546 1.03393 1.10232 -0.99743 -3.08896 0.02853 -3.12318 -3.11515 0.01632 3.12401 -0.03275 -0.01935 3.10707 0.02023 -3.11681 3.13871 0.00166 -3.13983 -0.00280 0.01706 -3.12909 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 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 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00026 0.00000 0.00020 0.00003 0.00003 0.00011 -0.00011 0.00000 0.00015 -0.00011 -0.00003 0.00011 -0.00010 -0.00001 0.00016 -0.00012 -0.00002 -0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00126 -0.00105 0.00129 0.00103 0.00029 0.00025 -0.00026 -0.00026 -0.00025 0.00090 0.00095 -0.00003 0.00002 -0.00087 -0.00092 0.00007 0.00001 0.00038 0.00016 0.00032 0.00011 -0.00006 -0.00006 0.00000 -0.00001 -0.00034 -0.00036 -0.00012 -0.00014 -0.00043 -0.00016 -0.00037 -0.00010 0.00006 0.00005 0.00000 0.00000 0.00040 0.00037 0.00013 0.00009 -0.00003 -0.00001 0.00002 0.00004 0.00013 0.00007 0.00009 0.00003 0.00032 0.00029 0.00031 0.00031 0.00029 0.00031 0.00031 0.00029 0.00031 0.00019 0.00015 0.00018 0.00023 0.00020 0.00022 0.00021 0.00018 0.00020 -0.00010 -0.00004 -0.00009 -0.00003 0.00004 0.00008 0.00005 0.00009 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 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 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00006 0.00004 0.00003 0.00004 -0.00007 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00007 0.00067 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0.00000 0.00018 -0.00012 -0.00004 0.00010 -0.00010 -0.00001 0.00019 -0.00013 -0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00006 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00126 -0.00103 0.00130 0.00096 0.00097 0.00094 -0.00063 -0.00061 -0.00070 0.00098 0.00095 -0.00002 -0.00005 -0.00094 -0.00086 0.00006 0.00015 0.00033 0.00009 0.00036 0.00012 -0.00001 -0.00005 -0.00004 -0.00008 -0.00034 -0.00029 -0.00009 -0.00005 -0.00040 -0.00006 -0.00048 -0.00015 -0.00004 0.00000 0.00004 0.00008 0.00048 0.00040 0.00013 0.00005 -0.00005 -0.00010 -0.00003 -0.00007 0.00013 0.00011 0.00010 0.00009 0.00079 0.00074 0.00075 0.00083 0.00078 0.00079 0.00087 0.00082 0.00083 0.00038 0.00038 0.00035 0.00042 0.00042 0.00039 0.00042 0.00042 0.00039 -0.00007 -0.00006 -0.00004 -0.00002 0.00009 0.00008 0.00004 0.00003 -0.00002 -0.00008 0.00007 0.00000 -0.00010 -0.00004 -0.00009 -0.00003 3.45044 3.47880 3.47509 2.65118 2.81801 2.68260 2.65665 1.92855 2.67484 2.68142 2.66458 2.69170 2.68509 2.65970 2.68152 2.67623 2.90889 2.89472 2.09798 2.06628 2.65667 2.07293 2.06638 2.65563 2.06901 2.67632 2.06932 2.08905 2.08521 2.08679 2.08795 2.08459 2.08645 2.65624 2.06424 1.73995 2.08672 2.18667 2.02299 2.03144 2.12653 2.09418 2.06243 2.10402 2.06020 2.11698 2.12045 2.08932 2.07340 2.10700 2.07189 2.10077 2.18512 2.01369 2.08419 1.92533 1.82942 1.89187 1.97145 1.93117 1.91064 2.09091 2.07273 2.11941 2.11504 2.08342 2.08472 2.09609 2.07253 2.11453 2.08468 2.09813 2.10037 2.11376 2.08658 2.08261 1.92249 1.95456 1.91780 1.88779 1.89156 1.88813 1.92434 1.93137 1.92393 1.89740 1.89492 1.89104 2.06507 2.08000 2.13802 2.05485 2.11296 2.11537 0.45734 -2.75113 -0.46993 2.76152 0.07788 -3.08494 1.33499 -2.82101 -0.78192 -0.41153 2.71993 3.05014 -0.10158 0.39765 -2.73725 -3.06540 0.08288 -0.09975 3.11092 3.05179 -0.02072 3.13857 -0.00097 -0.01278 3.13087 -3.03595 0.08898 0.03824 -3.12001 0.12285 -3.11008 -3.02537 0.02488 -3.13694 0.00646 0.01116 -3.12862 3.01086 -0.10764 -0.04120 3.12348 3.09748 -0.02700 -0.02210 3.13661 -3.13240 0.01906 -0.01072 3.14074 -3.12999 -1.02836 1.07049 1.11232 -3.06924 -0.97038 -1.03663 1.06500 -3.11933 3.12889 1.02914 -1.06242 -1.05756 3.12588 1.03433 1.10274 -0.99701 -3.08857 0.02847 -3.12323 -3.11518 0.01630 3.12410 -0.03268 -0.01930 3.10711 0.02022 -3.11689 3.13877 0.00167 -3.13993 -0.00283 0.01697 -3.12912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.002732 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.405648e-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 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 19 18 6 8 9 10 5 7 20 6 12 11 8 14 15 11 13 16 17 21 22 13 23 24 18 25 19 26 27 28 29 30 31 32 19 33 1.8259 1.8409 1.839 1.4029 1.4912 1.4196 1.4058 1.0205 1.4155 1.4189 1.41 1.4244 1.4209 1.4074 1.419 1.4162 1.5393 1.5318 1.1102 1.0934 1.4058 1.0969 1.0935 1.4053 1.0949 1.4163 1.095 1.1055 1.1034 1.1043 1.1049 1.1031 1.1041 1.4056 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 6 9 5 5 7 4 4 6 2 2 5 4 4 8 2 2 7 3 3 11 3 3 3 16 16 17 6 6 9 5 5 13 9 9 12 7 7 18 8 8 19 10 10 10 27 27 28 10 10 10 30 30 31 1 1 14 15 15 18 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 8 10 7 20 20 6 12 12 5 11 11 8 14 14 7 15 15 11 13 13 16 17 21 17 21 21 9 22 22 13 23 23 12 24 24 18 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 19 19 18 33 33 99.6788 119.5595 125.2757 115.9069 116.3908 121.8356 119.9933 118.1687 120.541 118.0478 121.2964 121.4868 119.7146 118.7976 120.7116 118.7179 120.3667 125.1976 115.376 119.4155 110.3096 104.8223 108.3949 112.9545 110.6471 109.4748 119.7981 118.7598 121.435 121.1812 119.3724 119.4462 120.0979 118.7464 121.1532 119.4422 120.2155 120.3423 121.1079 119.5529 119.326 110.1513 111.9912 109.8786 108.1625 108.3778 108.1814 110.2582 110.6581 110.2341 108.7124 108.5707 108.3477 118.3197 119.1749 122.4998 117.7346 121.064 121.2008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 8 8 6 6 10 10 9 9 9 7 7 20 20 5 5 20 20 4 4 12 12 4 4 6 6 2 2 5 5 4 4 14 14 4 4 8 8 2 2 7 7 3 3 13 13 3 3 11 11 3 3 3 17 17 17 21 21 21 3 3 3 16 16 16 21 21 21 5 5 23 23 7 7 25 25 8 8 26 26 1 1 14 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 6 6 8 8 9 9 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 12 12 12 12 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 5 11 7 15 11 13 16 17 21 6 12 6 12 8 14 8 14 2 11 2 11 13 23 13 23 9 22 9 22 2 15 2 15 18 25 18 25 19 26 19 26 6 22 6 22 12 24 12 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 24 9 24 1 19 1 19 18 33 18 33 15 33 15 26.2757 -157.5696 -26.9991 158.1684 4.4065 -176.8081 76.5253 -161.597 -44.7608 -23.6355 155.7862 174.7612 -5.8171 22.8379 -156.7839 -175.638 4.7402 -5.7345 178.2374 174.8337 -1.1944 179.8275 -0.0527 -0.7298 179.3899 -173.9278 5.115 2.1963 -178.7608 7.0615 -178.1912 -173.3133 1.4339 -179.7309 0.3703 0.6372 -179.2616 172.4824 -6.1899 -2.3685 178.9593 177.4753 -1.5412 -1.2648 179.7186 -179.4805 1.0854 -0.62 179.946 -179.3807 -58.9635 61.2917 63.6836 -175.8993 -55.6441 -59.4442 60.9729 -178.7719 179.2501 58.9435 -60.8923 -60.6177 179.0757 59.2399 63.1581 -57.1485 -176.9842 1.6349 -178.9449 -178.4849 0.9352 178.9928 -1.8765 -1.1086 178.0221 1.1593 -178.5799 179.8346 0.0954 -179.8991 -0.1602 0.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.6845999999998 AuxInfo=1/0/N:16,17,19,13,12,15,14,11,10,18,9,5,7,8,6,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClSONC3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s3;s3;s6s9;s5;s9s12;s7;s8;s10;s10;s1s14;s15s18;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.241109 0.000000 10.533843 5.142044 0.000000 5.098368 3.124955 5.577156 0.000000 6.442700 2.771849 4.155717 1.424153 0.000000 6.950379 1.753158 3.698219 2.478132 1.401146 0.000000 3.998737 2.777559 6.536611 1.399198 2.506767 2.985918 0.000000 4.493769 1.749461 6.460295 2.468085 2.984656 2.765630 1.412523 0.000000 9.167311 3.987589 1.369530 4.215854 2.792249 2.402470 5.171941 5.163762 0.000000 11.262060 5.389421 1.474412 6.536717 5.128496 4.314120 7.292457 6.942828 2.458680 0.000000 8.342133 2.677393 2.465029 3.754957 2.438754 1.395617 4.380981 4.065018 1.401072 2.922120 0.000000 7.512435 4.072286 3.606845 2.434930 1.415330 2.430855 3.756907 4.393478 2.417500 4.869112 2.821464 0.000000 8.809039 4.551299 2.321329 3.711325 2.429220 2.799421 4.930818 5.307290 1.413541 3.699007 2.453196 1.386732 0.000000 2.685874 4.075415 7.883518 2.415040 3.763072 4.395913 1.415875 2.438121 6.514208 8.692435 5.788968 4.840355 6.124048 0.000000 3.988608 2.678660 7.719732 3.735074 4.376722 4.066479 2.441066 1.392827 6.465511 8.063449 5.274206 5.783139 6.689362 2.817472 0.000000 11.379060 5.525710 2.432486 6.833772 5.489893 4.622951 7.497550 7.075545 3.112355 1.520214 3.344802 5.342948 4.292309 8.879051 8.121913 0.000000 12.635635 6.831727 2.322211 7.803144 6.382307 5.696670 8.649050 8.365341 3.614663 1.521301 4.323630 5.910421 4.606881 10.033496 9.503127 2.546080 0.000000 1.730371 4.511120 8.916540 3.678940 4.915184 5.278373 2.410934 2.763402 7.559625 9.579199 6.660764 6.110173 7.332125 1.391619 2.398973 9.700904 10.969413 0.000000 2.693250 3.999135 8.881674 4.224666 5.197468 5.184560 2.825905 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8.597290 4.707790 4.527270 4.349005 2.510927 0.000000 2.901319 5.027837 8.243924 2.682856 4.051510 4.989955 2.187118 3.446755 6.857550 9.184383 6.328134 4.840807 6.211950 1.094877 3.915306 9.308695 10.542220 2.174434 3.449800 2.383655 9.007339 7.104129 4.612274 6.954091 0.000000 4.968069 2.910197 7.990957 4.633301 5.062691 4.495625 3.445997 2.168022 6.821217 8.111319 5.517328 6.450701 7.213694 3.915711 1.095032 7.895385 9.604985 3.410266 2.173479 5.489240 7.558590 5.480141 7.089646 8.290253 5.010288 0.000000 11.918146 6.159700 3.446463 7.778179 6.484923 5.435168 8.219445 7.611631 4.163446 2.182667 4.151239 6.466934 5.454199 9.525985 8.431716 1.105475 2.847246 10.181537 9.718613 8.526700 2.530558 3.477857 7.456433 5.828298 10.134947 8.225698 0.000000 10.243429 4.843561 2.762004 6.159627 4.913958 3.953926 6.588528 6.087393 2.947543 2.204359 2.811409 4.964224 4.140148 7.849884 6.966918 1.103449 3.523858 8.542259 8.181662 6.896114 2.566888 2.395418 5.946726 4.683221 8.426733 6.904156 1.788898 0.000000 11.698140 6.493462 2.748746 7.383170 6.053733 5.335713 8.012858 7.692773 3.592005 2.178287 4.080646 5.707314 4.580751 9.243764 8.651116 1.104285 2.779564 10.051235 9.813967 7.973138 3.103857 3.860790 6.553363 4.718408 9.688959 8.655199 1.792007 1.788146 0.000000 13.469850 7.439478 3.378168 8.738686 7.342736 6.465483 9.473518 9.046004 4.601161 2.176998 5.063707 7.012283 5.749920 10.853053 10.072109 2.822349 1.104895 11.704945 11.385194 9.358747 2.531651 4.589151 7.912072 5.808446 11.340427 9.964714 2.662173 3.849725 3.130517 0.000000 12.977251 7.140164 2.628641 7.958043 6.567429 5.927778 8.885971 8.673333 3.852881 2.180737 4.610512 6.044469 4.751222 10.251930 9.854149 3.515297 1.103119 11.250320 11.107084 8.452007 2.497613 4.460164 6.840680 4.667526 10.617511 9.909660 3.849676 4.363251 3.791962 1.794355 0.000000 13.173755 7.634790 2.639366 8.301915 6.883781 6.302645 9.202135 9.022258 4.035128 2.176097 4.937609 6.247166 4.871226 10.510061 10.161740 2.810797 1.104103 11.492571 11.368159 8.771723 3.090346 4.823623 6.997681 4.651783 10.848698 10.229848 3.215058 3.806843 2.576060 1.793562 1.789609 0.000000 2.936692 4.986792 9.887097 5.357746 6.292773 6.233737 3.952058 3.451129 8.598034 10.238211 7.463783 7.599960 8.650194 3.453498 2.189874 10.001771 11.749600 2.181714 1.092352 5.874136 9.793400 7.662336 7.927858 9.654941 4.349128 2.516298 10.446790 8.962233 10.629342 12.217309 12.029867 12.274145 0.000000 0.9588567 0.1191362 0.1102080 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= 213 214 214 214 214 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56384 LenC2= 9361 LenP2D= 29494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.43D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 212 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1566.59563662244 -1566.68620612815 -0.090569505706 -1566.90254083361 -0.216334705460 -1566.88546321710 0.017077616509 -1566.96822437389 -0.082761156793 -1566.97202677126 -0.003802397367 -1566.97232556507 -0.000298793811 -1566.97241613512 -0.000090570049 -1566.97241993722 -0.000003802107 -1566.97244359162 -0.000023654395 -1566.97244353117 0.000000060453 -1566.97244370526 -0.000000174097 -1566.97244408980 -0.000000384539 -1566.97244410139 -0.000000011588 -1566.97244410170 -0.000000000306 -1566.97244410185 -0.000000000155 -1566.97244410188 -0.000000000030 -1566.97244410186 0.000000000020 -1566.97244410 18 1.562110809353e+03 -6.809750412366e+03 2.120136212873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13915985e+00 -5.49507354e-02 4.67078279e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 16 8 7 6 6 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 1 1 -0.042006285 -0.013944686 0.007717220 0.014525657 0.045217966 -0.013977248 0.013542538 -0.001956907 -0.002879347 0.007691881 0.007065462 -0.002612151 -0.009127795 -0.016325666 0.004949410 0.004683935 -0.014848544 0.003483905 -0.005931617 -0.014259403 0.004257109 -0.013155568 -0.011108894 0.004311136 -0.002667636 -0.013259159 0.004014692 0.004206017 -0.007810208 -0.001549839 0.006404754 -0.001352863 -0.000032954 -0.007613403 0.002144541 0.000058140 0.004431665 0.001101488 -0.000522029 0.009709633 0.004337368 -0.002059746 -0.004781628 0.005741323 -0.000926643 -0.001675177 0.006420384 0.006881398 0.006550439 0.002727115 -0.005875314 0.016503799 0.008244915 -0.003772022 -0.003801953 0.006305770 -0.001291618 -0.000554474 -0.000016490 0.000079639 0.004308205 0.001423350 0.000157509 -0.001113088 0.003331008 -0.000383645 -0.003061587 -0.003708772 0.001272556 0.002694774 -0.000956575 -0.000064558 -0.000060145 -0.004778773 0.001281312 0.001452056 0.000913124 -0.000374801 0.002844607 0.005570049 -0.002279191 -0.004458788 0.001697836 0.000503403 0.003165665 -0.004073102 0.000005417 0.003362840 0.005790695 -0.001541511 -0.002088087 -0.000749904 -0.003580990 -0.000769625 -0.000522112 0.004878455 -0.003211609 0.001639664 -0.000127696 0.045217966 0.008668695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1566.98932175776 -1566.98953236001 -0.000210602250 -1566.98952955145 0.000002808558 -1566.98953446384 -0.000004912390 -1566.98953550224 -0.000001038397 -1566.98959585338 -0.000060351143 -1566.98959618463 -0.000000331253 -1566.98959607194 0.000000112697 -1566.98959620577 -0.000000133830 -1566.98959620737 -0.000000001607 -1566.98959620764 -0.000000000265 -1566.98959620768 -0.000000000040 -1566.98959620763 0.000000000045 -1566.98959621 13 1.561062803842e+03 -6.760898733825e+03 2.096326684155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22402 0.97457 1.01039 1.08734 0.92927 1.78588 1.80172 1.79998 0.22867 0.22741 0.22805 0.70800 0.90988 0.88241 0.64729 0.94438 0.93348 0.74105 1.22732 0.97832 1.00669 1.08060 0.88094 1.78987 1.80116 1.80421 0.21187 0.21039 0.21028 0.59465 0.73613 0.77027 0.32317 0.65733 0.76421 1.13234 0.85933 0.94350 0.91705 1.01697 1.11317 1.29568 0.23518 0.30768 0.46239 1.15904 0.83124 0.81068 0.77355 0.95342 0.97457 1.20817 0.10812 0.19324 0.49217 1.17430 0.81403 0.75807 0.30617 0.82217 0.91914 0.85334 -0.02985 -0.28403 0.11314 1.17435 0.81386 0.73229 0.70918 0.90089 0.85474 0.83495 0.11304 0.00923 0.20708 1.17436 0.81402 0.76476 0.28823 0.87684 0.87320 0.82913 -0.13599 -0.15938 0.08848 1.17434 0.81398 0.73544 0.66350 0.84889 0.90892 0.83914 0.09019 0.08228 0.19839 1.17443 0.81406 0.77397 0.28958 0.76746 0.93873 0.83214 -0.02664 -0.12288 0.16132 1.17450 0.81409 0.74930 0.53508 0.87699 0.73381 0.91385 0.03737 0.04711 0.09427 1.17427 0.81407 0.74256 0.53482 0.89800 0.92461 0.82790 0.04318 0.18990 0.27381 1.17433 0.81412 0.74677 0.53771 0.91607 0.90545 0.80800 0.08065 0.14948 0.24795 1.17433 0.81412 0.74807 0.55541 0.92298 0.90471 0.80305 0.08671 0.15350 0.23782 1.17428 0.81410 0.74294 0.53527 0.88494 0.92790 0.83386 0.03454 0.20579 0.23579 1.17437 0.81409 0.75310 0.53598 0.89081 0.93447 0.79105 -0.01959 0.16308 0.22382 1.17423 0.81434 0.72607 0.68717 0.93338 0.89867 0.88558 0.23775 0.18155 0.15268 1.17423 0.81430 0.72592 0.69637 0.86246 0.92322 0.93066 0.12893 0.20347 0.23257 1.17450 0.81399 0.75168 0.63162 0.77392 0.93638 0.82178 -0.03277 -0.01924 0.20860 1.17434 0.81415 0.74972 0.51856 0.91380 0.90318 0.81014 0.12919 0.04169 0.20912 0.49820 0.20189 0.51833 0.28486 0.51421 0.22942 0.51477 0.25758 0.51144 0.23451 0.51094 0.23584 0.51321 0.24052 0.50812 0.27839 0.51109 0.24086 0.50781 0.26348 0.50836 0.28679 0.50905 0.25549 0.50816 0.26654 0.51099 0.23036 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 S O N C C 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 H H -0.066578 0.211546 -0.283302 -0.504191 0.553513 -0.349613 0.586363 -0.355075 0.397820 0.023621 -0.423112 -0.380535 -0.400714 -0.389420 -0.261187 -0.691415 -0.692140 -0.060475 -0.263903 0.299909 0.196805 0.256366 0.227650 0.254056 0.253217 0.246264 0.213496 0.248051 0.228715 0.204849 0.235459 0.225303 0.258656 0.00000 1.15273779e+00 3.44277620e-03 2.41638105e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9300 0.0088 0.0614 2.9306 -127.8430 -111.4471 -131.8281 6.7757 -0.2391 -4.2104 -4.1369 12.2590 -8.1221 6.7757 -0.2391 -4.2104 258.5132 -30.2894 48.7738 10.0667 52.8051 -11.2868 49.2001 -2.9480 21.0061 -3.0926 -10833.4256 -1126.0218 -561.2976 70.6358 515.7271 -13.2076 63.2809 482.8709 105.9185 -1822.6494 -1894.4917 -312.1928 -5.0237 158.5289 14.9647 0 -1566.9895962 5.813E-9 8.892E-6 -3.0756896,9.1142603,-6.0385707,5.0375301,-0.1777427,-3.1303404 C01 [X(C15H14Cl1N1O1S1)] 1.1527378 0.0034428 0.0241638 @ 0.000005056 0.000000087 -0.000000604 0.000000662 -0.000007546 0.000027402 0.000009291 -0.000009396 -0.000030400 -0.000002566 -0.000013802 0.000019893 0.000011881 -0.000006485 -0.000002741 -0.000004432 0.000017578 -0.000021316 -0.000010431 0.000004442 -0.000006180 0.000007445 0.000005014 -0.000021187 -0.000005253 0.000002875 0.000017327 -0.000020726 0.000016480 0.000031784 0.000006808 -0.000013295 -0.000004836 -0.000002720 0.000001748 0.000001062 0.000002725 0.000008692 0.000006924 0.000000080 -0.000000899 0.000002767 -0.000011233 0.000000833 -0.000000124 0.000006588 0.000001314 -0.000002074 0.000007246 -0.000016780 -0.000006557 -0.000006055 0.000000949 0.000001860 0.000003366 -0.000005966 0.000000311 0.000000265 -0.000002197 -0.000002943 0.000013995 0.000000376 -0.000008312 -0.000003422 0.000002773 -0.000000531 0.000001038 0.000000104 0.000003067 0.000000511 0.000000086 0.000004148 0.000002602 -0.000001565 0.000001153 -0.000000611 -0.000001558 -0.000003865 -0.000005167 0.000003606 -0.000003636 -0.000002919 -0.000004016 -0.000001715 0.000002346 0.000005962 -0.000001036 -0.000003386 0.000004468 0.000000611 -0.000001852 0.000003520 -0.000001302 -0.000000836 0.000002759 0.000002861 -0.000000296 -0.000000161 -0.000001812 277.6845999999998 AuxInfo=1/0/N:16,17,19,13,12,15,14,11,10,18,9,5,7,8,6,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClSONC3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s3;s3;s6s9;s5;s9s12;s7;s8;s10;s10;s1s14;s15s18;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292273 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.6845999999998 0 1 AuxInfo=1/0/N:16,17,19,13,12,15,14,11,10,18,9,5,7,8,6,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClSONC3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s3;s3;s6s9;s5;s9s12;s7;s8;s10;s10;s1s14;s15s18;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7588.inp" -scrdir="/scratch/" chk=000292273-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 000292273 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 32 16 14 12 12 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 1 1 34.9688527 31.9720718 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 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 3 0 0 2 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 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| 0.000101 0.000036 0.040375 0.012780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.627725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.5196329261 234 536 234 76 76 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 0 277.6845999999998 AuxInfo=1/0/N:16,17,19,13,12,15,14,11,10,18,9,5,7,8,6,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClSONC3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s3;s3;s6s9;s5;s9s12;s7;s8;s10;s10;s1s14;s15s18;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454456 0.000000 10.622511 5.295916 0.000000 5.222708 3.125933 5.668643 0.000000 6.522920 2.835619 4.250165 1.419571 0.000000 7.079687 1.840923 3.766913 2.477592 1.415450 0.000000 4.112454 2.843618 6.610822 1.405840 2.509309 3.017209 0.000000 4.623700 1.838961 6.545945 2.469214 3.007063 2.812313 1.424382 0.000000 9.242588 4.125543 1.402936 4.270334 2.850943 2.447522 5.217340 5.227830 0.000000 11.341090 5.523615 1.491223 6.610965 5.213147 4.370099 7.351969 7.007667 2.501229 0.000000 8.441006 2.796119 2.505342 3.768542 2.462767 1.410032 4.410085 4.113245 1.419001 2.961205 0.000000 7.533521 4.141759 3.685276 2.458148 1.418950 2.431702 3.748127 4.403765 2.445189 4.943616 2.818247 0.000000 8.832313 4.652091 2.382616 3.751676 2.460785 2.815417 4.942444 5.337578 1.416215 3.764592 2.448107 1.405849 0.000000 2.782666 4.153451 7.917650 2.444498 3.752241 4.418308 1.420884 2.449010 6.523138 8.713248 5.795321 4.801248 6.096267 0.000000 4.103746 2.801778 7.777863 3.749657 4.397199 4.117586 2.456968 1.407445 6.509394 8.099039 5.316697 5.776255 6.695674 2.820693 0.000000 11.246097 5.673191 2.487314 6.926502 5.597254 4.683572 7.480928 7.027254 3.183973 1.539317 3.375589 5.456663 4.407942 8.776496 7.963653 0.000000 12.799012 6.966409 2.395612 7.931198 6.518233 5.785052 8.769765 8.481645 3.707184 1.531819 4.393486 6.057344 4.748041 10.129356 9.598289 2.560308 0.000000 1.825883 4.630350 8.951752 3.723527 4.925806 5.326594 2.440656 2.797943 7.577598 9.598231 6.686520 6.080112 7.308721 1.405304 2.415462 9.533475 11.065969 0.000000 2.794975 4.133539 8.924720 4.265430 5.221135 5.243179 2.859720 2.458935 7.606716 9.360170 6.521629 6.522518 7.599426 2.464420 1.416254 9.201639 10.861460 1.405631 0.000000 5.209391 4.139574 6.154490 1.020550 2.079097 3.363082 2.072042 3.362048 4.796055 7.242235 4.540178 2.595736 3.996241 2.585137 4.527496 7.612698 8.482089 3.982241 4.799825 0.000000 11.061788 4.932029 2.121595 6.406240 5.066743 4.042318 7.051440 6.572614 2.681945 1.110203 2.689549 5.043228 4.044267 8.454781 7.622717 2.192543 2.170938 9.274236 8.942694 7.121946 0.000000 8.981525 2.881998 2.806175 4.635793 3.440377 2.160409 5.057908 4.469966 2.197162 2.669862 1.093424 3.911326 3.449968 6.452898 5.497822 2.942939 4.134347 7.183035 6.811207 5.488660 2.139887 0.000000 7.443370 5.011628 4.549154 2.680618 2.177979 3.427517 4.032263 4.966758 3.435767 5.899523 3.915054 1.096946 2.167015 4.822641 6.297121 6.413993 6.908826 6.184997 6.844425 2.378823 6.067820 5.008083 0.000000 9.661882 5.744446 2.562114 4.638389 3.456085 3.908764 5.895187 6.389191 2.165853 4.050833 3.432429 2.182353 1.093482 6.960137 7.747017 4.757030 4.733672 8.221163 8.597291 4.707790 4.527270 4.349005 2.510928 0.000000 2.901319 5.027837 8.243924 2.682856 4.051509 4.989955 2.187117 3.446754 6.857549 9.184382 6.328134 4.840807 6.211950 1.094877 3.915306 9.308694 10.542219 2.174434 3.449800 2.383655 9.007338 7.104128 4.612273 6.954091 0.000000 4.968069 2.910197 7.990957 4.633302 5.062691 4.495626 3.445998 2.168022 6.821217 8.111319 5.517329 6.450702 7.213695 3.915711 1.095032 7.895386 9.604986 3.410266 2.173479 5.489241 7.558590 5.480142 7.089646 8.290255 5.010288 0.000000 11.918145 6.159699 3.446463 7.778179 6.484923 5.435168 8.219444 7.611631 4.163447 2.182667 4.151238 6.466935 5.454199 9.525984 8.431715 1.105476 2.847248 10.181537 9.718613 8.526700 2.530558 3.477857 7.456433 5.828298 10.134946 8.225698 0.000000 10.243430 4.843561 2.762004 6.159627 4.913958 3.953926 6.588528 6.087394 2.947543 2.204359 2.811409 4.964225 4.140148 7.849884 6.966918 1.103449 3.523858 8.542260 8.181663 6.896114 2.566888 2.395418 5.946726 4.683221 8.426733 6.904157 1.788898 0.000000 11.698141 6.493462 2.748746 7.383171 6.053734 5.335713 8.012858 7.692774 3.592005 2.178287 4.080646 5.707314 4.580752 9.243764 8.651116 1.104284 2.779565 10.051236 9.813967 7.973138 3.103856 3.860790 6.553363 4.718408 9.688959 8.655200 1.792006 1.788146 0.000000 13.469849 7.439477 3.378168 8.738686 7.342736 6.465483 9.473517 9.046004 4.601161 2.176997 5.063706 7.012282 5.749920 10.853052 10.072108 2.822349 1.104895 11.704945 11.385194 9.358747 2.531651 4.589151 7.912072 5.808446 11.340426 9.964715 2.662173 3.849725 3.130516 0.000000 12.977250 7.140163 2.628641 7.958043 6.567430 5.927778 8.885970 8.673334 3.852882 2.180737 4.610511 6.044469 4.751222 10.251930 9.854149 3.515297 1.103118 11.250320 11.107085 8.452007 2.497613 4.460164 6.840680 4.667526 10.617510 9.909661 3.849676 4.363250 3.791962 1.794354 0.000000 13.173755 7.634790 2.639366 8.301915 6.883782 6.302646 9.202135 9.022259 4.035128 2.176097 4.937609 6.247166 4.871226 10.510061 10.161740 2.810797 1.104104 11.492571 11.368159 8.771723 3.090347 4.823623 6.997681 4.651784 10.848697 10.229849 3.215058 3.806843 2.576060 1.793561 1.789609 0.000000 2.936692 4.986791 9.887096 5.357745 6.292772 6.233736 3.952058 3.451128 8.598033 10.238211 7.463783 7.599960 8.650194 3.453498 2.189874 10.001770 11.749600 2.181713 1.092351 5.874136 9.793399 7.662336 7.927857 9.654941 4.349128 2.516297 10.446789 8.962233 10.629342 12.217308 12.029866 12.274145 0.000000 C15H14ClNOS 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 0 277.6845999999998 AuxInfo=1/0/N:16,17,19,13,12,15,14,11,10,18,9,5,7,8,6,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33ClSONC3C3C3C3C3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s3;s3;s6s9;s5;s9s12;s7;s8;s10;s10;s1s14;s15s18;s4;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9588566 0.1191362 0.1102080 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= 11325 NPrTT= 56384 LenC2= 9361 LenP2D= 29494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.43D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 212 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1566.64637443134 -1566.72251282539 -0.076138394043 -1566.93574565480 -0.213232829417 -1566.91895231533 0.016793339473 -1566.98334075592 -0.064388440589 -1566.98902087946 -0.005680123540 -1566.98935668994 -0.000335810485 -1566.98944717744 -0.000090487496 -1566.98945013717 -0.000002959729 -1566.98958325186 -0.000133114695 -1566.98958326546 -0.000000013593 -1566.98958336915 -0.000000103690 -1566.98958372647 -0.000000357322 -1566.98958373764 -0.000000011174 -1566.98958373810 -0.000000000463 -1566.98958373821 -0.000000000106 -1566.98958373823 -0.000000000022 -1566.98958373824 -0.000000000010 -1566.98958374 18 1.561062896875e+03 -6.760898972443e+03 2.096326858903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. 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= 27495 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= 1.20D-14 1.00D-09 XBig12= 8.14D+02 1.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.51D+02 1.54D+00. 99 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.08D+00 1.65D-01. 99 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.83D-04 2.75D-03. 77 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.88D-07 2.82D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.19D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.16D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.975 -8.994 193.366 9.603 4.334 98.524 608.988 -24.816 424.100 23.798 19.856 157.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2222.300S 2018-04-10T05:44:23.000+02:00 -100.70212 -88.10474 -18.78756 -14.04296 -9.97287 -9.96924 -9.96709 -9.96690 -9.96046 -9.94818 -9.94783 -9.92335 -9.92325 -9.91839 -9.91716 -9.91646 -9.90909 -9.89482 -9.89302 -9.18115 -7.70607 -7.00691 -6.99316 -6.99288 -5.72930 -5.72451 -5.71495 -0.96270 -0.89256 -0.81076 -0.78815 -0.77036 -0.73596 -0.71919 -0.70114 -0.68174 -0.66633 -0.63072 -0.62691 -0.58984 -0.58197 -0.56189 -0.53514 -0.51299 -0.49750 -0.49227 -0.46897 -0.44238 -0.43197 -0.42579 -0.41469 -0.40320 -0.40150 -0.39277 -0.38699 -0.38045 -0.37649 -0.35748 -0.35294 -0.35127 -0.34495 -0.33851 -0.33376 -0.32892 -0.31743 -0.31318 -0.30300 -0.29180 -0.28020 -0.27654 -0.26888 -0.25398 -0.23374 -0.22018 -0.19955 -0.15950 -0.05448 -0.05018 -0.04417 -0.01752 -0.01032 -0.00139 0.02045 0.04609 0.06262 0.08378 0.08613 0.09531 0.09900 0.11004 0.11366 0.12145 0.12707 0.13327 0.14264 0.14726 0.15522 0.16202 0.16484 0.17079 0.18038 0.18739 0.19306 0.20096 0.20267 0.21225 0.21688 0.22722 0.23589 0.24727 0.25431 0.26058 0.26573 0.27642 0.28609 0.28756 0.29598 0.30478 0.31079 0.31557 0.32262 0.32357 0.32759 0.33574 0.33835 0.34492 0.35174 0.35409 0.35764 0.36650 0.37147 0.37720 0.38151 0.38985 0.39228 0.39816 0.40383 0.41043 0.41529 0.42051 0.42472 0.42997 0.43161 0.45262 0.45819 0.47056 0.47575 0.49029 0.49049 0.50865 0.51770 0.53874 0.55769 0.56445 0.58179 0.59444 0.60638 0.61790 0.62597 0.63716 0.65314 0.66855 0.68582 0.69401 0.70514 0.72415 0.73428 0.76476 0.79388 0.81368 0.82445 0.83337 0.83926 0.86224 0.86623 0.89006 0.92314 0.93970 0.94364 0.94796 0.95054 0.95893 0.97602 0.99010 1.00648 1.01411 1.03833 1.05485 1.07775 1.09440 1.10908 1.11012 1.12384 1.14173 1.16103 1.17371 1.18008 1.20321 1.22191 1.26468 1.27260 1.27937 1.32773 1.41531 1.45260 1.47092 1.82194 5.11792 5.15495 5.27000 5.87596 5.90858 5.91121 7.51271 8.81165 22.25186 22.30701 22.48298 22.50983 22.53792 22.56879 22.58097 22.61782 22.63303 22.63934 22.65773 22.67328 22.70905 22.76813 22.78691 31.51673 41.57749 191.78346 217.71331 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 S O N C C 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 H H -0.066583 0.211520 -0.283276 -0.504166 0.553600 -0.349644 0.586349 -0.355075 0.397881 0.023502 -0.423253 -0.380487 -0.400704 -0.389470 -0.261199 -0.691324 -0.692126 -0.060464 -0.263906 0.299927 0.196851 0.256394 0.227610 0.254035 0.253240 0.246281 0.213476 0.248045 0.228695 0.204841 0.235462 0.225304 0.258664 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 18 19 Cl S O N C C C C C C C C C C C C C C C -0.066583 0.211520 -0.283276 -0.204239 0.553600 -0.349644 0.586349 -0.355075 0.397881 0.220354 -0.166859 -0.152877 -0.146669 -0.136230 -0.014918 -0.001108 -0.026519 -0.060464 -0.005242 0.00000 -1.14444205e+00 3.32419800e-02 1.34330360e-01 3.62975083e+02 -8.99413672e+00 1.93366442e+02 9.60336864e+00 4.33447567e+00 9.85238945e+01 -7.5634 -2.2010 -0.0020 -0.0018 -0.0016 2.4303 19.5074 43.8846 70.6517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3081 43.8700 70.6483 80.0959 92.0307 121.3356 151.3695 180.0229 187.2655 212.4633 216.4850 248.2330 261.2596 285.7041 318.4126 334.7325 346.4372 377.8523 410.6966 418.1250 429.6293 438.1261 460.7672 475.5608 521.4375 528.9833 568.0949 578.1759 580.9375 647.7611 667.6099 697.7810 701.2867 714.4652 775.3856 793.3060 806.7133 827.3937 842.9645 845.7072 873.8937 905.3493 926.1609 926.5464 929.2742 934.8166 941.4162 1029.1646 1045.0686 1081.8946 1106.3240 1128.3266 1139.4557 1149.9129 1182.4617 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1.0921 1.0908 1.0947 1.0956 1.0761 0.0016 0.0046 0.0109 0.0158 0.0247 0.0466 0.0956 0.0200 0.1165 0.1359 0.0406 0.0935 0.1724 0.3100 0.3009 0.2640 0.4068 0.5075 0.4686 0.3832 0.3833 0.3557 0.4860 0.4903 0.9098 0.2498 0.8066 0.8076 0.9143 1.4093 1.6783 1.6004 1.1303 1.1818 1.5235 0.4953 0.5696 1.6111 0.6817 0.6407 1.6190 2.6964 0.6486 0.6799 0.6943 1.8804 0.7010 2.5927 2.5366 1.3544 1.2680 1.0823 0.9579 1.6420 1.6038 2.4252 1.4459 1.8656 1.4213 2.4304 1.3296 2.6366 1.4741 6.0439 1.4221 1.7961 3.0825 5.7844 1.3099 1.3473 1.3457 4.2879 1.6255 2.8873 2.7620 8.3733 7.7544 8.8516 11.8942 5.6390 5.4509 5.4720 6.1623 6.2020 6.2101 6.2427 6.2618 6.3593 6.3833 6.4245 6.4942 6.5492 8.0149 0.3249 1.2195 0.0148 0.2034 1.7429 1.0306 0.8384 0.1977 0.7342 0.2746 0.2164 0.4921 1.4239 3.0146 0.7275 1.3860 3.6735 5.0354 3.4053 1.4503 0.7577 1.8612 24.4533 2.0796 22.6073 45.8135 16.7972 11.9908 8.2964 4.6519 4.8050 6.1291 0.9822 1.0177 15.8391 35.0944 51.2972 1.6924 59.0182 21.2404 63.2508 70.7291 2.4204 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