Gaussian 09 GINC-KIMIK2020 CBGUSER 000277926 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.58079999999995 0 1 AuxInfo=1/0/N:8,6,7,13,11,14,4,5,10,9,12,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24845.inp" -scrdir="/scratch/" chk=000277926.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277926 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 12 3 25 4 5 9 6 15 16 7 17 18 8 19 20 8 21 22 23 24 10 11 12 26 13 27 14 14 28 29 1.7295 1.4459 0.9749 1.5424 1.541 1.5305 1.5333 1.1052 1.1082 1.5331 1.1058 1.1088 1.535 1.1085 1.1055 1.5341 1.1052 1.1102 1.1062 1.106 1.4016 1.4022 1.3954 1.09 1.3978 1.0937 1.396 1.3984 1.0898 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 3 3 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 4 5 9 5 9 9 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 12 26 26 13 27 27 10 14 14 14 28 28 13 29 29 111.1109 109.8606 104.139 107.983 113.0545 111.4072 110.0415 111.3704 110.2167 109.6133 110.4065 109.4289 105.6412 111.5632 109.5119 108.8019 110.5524 109.6268 106.6463 111.0753 109.6158 109.8772 109.4647 110.2637 106.4326 111.6742 109.8427 108.8134 110.313 109.5675 106.4817 110.5785 110.11 109.9333 110.1151 109.9209 106.0874 120.5303 119.8242 119.6246 118.7271 120.9562 120.3166 120.5877 119.1506 120.2589 118.7025 118.8397 122.4578 120.3871 119.9049 119.7077 118.2095 120.8193 120.9709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 25 25 25 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 2 2 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 11 11 3 3 10 10 9 9 26 26 9 9 27 27 1 1 10 10 11 11 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 9 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 12 26 12 26 13 27 13 27 1 14 1 14 14 28 14 28 13 29 13 29 12 29 12 29 39.7523 161.1096 -81.9332 64.1642 -58.731 -174.595 -51.6848 -174.58 69.556 -176.2191 60.8858 -54.9783 -68.3995 168.8817 52.6699 50.8076 -71.9112 171.877 176.0824 53.3637 -62.8482 168.4228 -13.2438 47.6987 -133.9678 -78.5117 99.8217 54.999 -66.0961 177.276 177.7853 56.6902 -59.9377 -66.3494 172.5556 55.9277 -53.4795 -176.201 67.5941 68.6419 -54.0796 -170.2845 -174.0671 63.2114 -52.9935 -57.9961 63.9193 -179.5496 63.1878 -174.8968 -58.3658 179.9514 -58.1332 58.3979 57.326 -64.5864 178.8869 179.7786 57.8662 -58.6606 -63.3083 174.7793 58.2526 179.1777 -0.6849 0.841 -179.0217 -179.2305 0.1605 -0.8819 178.5092 179.7609 -0.2716 -0.3756 179.592 0.3331 -179.8737 -179.0512 0.742 179.6972 -0.0905 -0.2703 179.942 0.2393 -179.9733 -179.5543 0.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 7021 NPrTT= 34791 LenC2= 6505 LenP2D= 21924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.43D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00494 0.00516 0.00618 0.00782 0.01696 0.01832 0.02070 0.02104 0.02112 0.02112 0.02126 0.02134 0.02144 0.02176 0.02210 0.03724 0.03869 0.04228 0.04590 0.04764 0.04878 0.05056 0.05475 0.05813 0.06230 0.07261 0.07981 0.08023 0.08116 0.08233 0.08318 0.08433 0.08742 0.10121 0.11997 0.12205 0.14254 0.15879 0.15938 0.16009 0.16041 0.16358 0.16562 0.17971 0.20959 0.21959 0.22431 0.24351 0.25024 0.26924 0.27478 0.27873 0.28699 0.28862 0.29079 0.29615 0.31821 0.32537 0.32616 0.32772 0.32828 0.33041 0.33051 0.33068 0.33090 0.33142 0.33156 0.34591 0.34832 0.34882 0.35166 0.38056 0.40985 0.42138 0.43870 0.45701 0.46318 0.47370 0.51771 0.57589 RFO step: Lambda=-2.02512056D-06. 1 2 3 0.00117474 0.00000135 0.00000000 0.00000550 0.00000535 0.00000535 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 A50 A51 A52 A53 A54 A55 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 D84 D85 D86 D87 3.45764 2.81321 1.87503 2.93612 2.93512 2.91309 2.92249 2.09606 2.09262 2.92100 2.09352 2.08953 2.92261 2.09199 2.09206 2.92253 2.09238 2.09002 2.09874 2.09170 2.68268 2.68298 2.65822 2.06629 2.66778 2.06792 2.65851 2.67211 2.07027 2.06657 1.88784 1.90064 1.82233 1.90697 1.93130 1.97818 1.91771 1.95269 1.90909 1.91044 1.93366 1.89301 1.86259 1.96096 1.88400 1.89032 1.92384 1.93081 1.87095 1.93743 1.90869 1.90980 1.90318 1.92967 1.87386 1.94657 1.90832 1.89759 1.92792 1.90716 1.87464 1.93159 1.90880 1.92231 1.91228 1.92288 1.86475 2.12618 2.08526 2.07086 2.08359 2.11747 2.08213 2.10910 2.07014 2.10394 2.06930 2.07330 2.14059 2.10745 2.09442 2.08132 2.05478 2.10878 2.11962 1.03736 3.10077 -1.13175 1.05072 -1.09860 -3.13364 -0.94275 -3.09208 1.15607 -3.10602 1.02783 -1.00720 -1.11677 3.04154 1.02125 0.92558 -1.19929 3.06360 3.12316 0.99828 -1.02201 2.73170 -0.45588 0.60880 -2.57877 -1.56186 1.53375 0.98444 -1.11620 3.11895 3.11979 1.01916 -1.02888 -1.12453 3.05801 1.00998 -0.95032 -3.08768 1.15375 1.15169 -0.98567 -3.02743 -3.06529 1.08054 -0.96122 -0.98926 1.11906 -3.11980 1.11464 -3.06022 -1.01590 -3.11220 -1.00387 1.04045 0.97260 -1.13367 3.10280 3.09865 0.99239 -1.05433 -1.12586 3.05107 1.00435 3.10217 -0.03733 0.00619 -3.13330 -3.10363 0.03447 -0.00656 3.13154 3.13917 -0.00185 -0.00448 3.13768 0.00248 3.14149 -3.13555 0.00346 3.13991 -0.00049 -0.00225 3.14054 0.00193 -3.14086 -3.13709 0.00330 0.00020 0.00011 0.00012 0.00007 -0.00006 0.00010 -0.00002 0.00001 -0.00008 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00008 0.00001 -0.00007 -0.00007 -0.00005 -0.00015 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 -0.00004 -0.00003 0.00020 -0.00010 0.00003 -0.00001 0.00003 0.00001 -0.00008 0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00039 -0.00030 -0.00009 -0.00002 0.00009 -0.00007 0.00004 -0.00009 0.00005 -0.00006 -0.00004 0.00010 0.00002 0.00002 -0.00005 -0.00006 0.00004 0.00002 0.00006 0.00001 -0.00013 -0.00001 -0.00005 -0.00007 0.00002 -0.00002 -0.00004 0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00005 -0.00008 -0.00006 0.00011 0.00009 0.00010 0.00003 -0.00006 -0.00001 -0.00010 -0.00004 -0.00013 0.00002 0.00001 0.00000 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00008 0.00003 0.00002 0.00005 0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00036 0.00015 -0.00010 -0.00002 -0.00014 -0.00016 -0.00009 -0.00005 0.00009 -0.00006 0.00003 0.00000 -0.00005 0.00003 -0.00001 -0.00003 -0.00002 0.00003 -0.00006 0.00001 -0.00002 -0.00007 -0.00010 -0.00011 -0.00011 -0.00003 -0.00015 0.00010 -0.00002 -0.00008 -0.00001 0.00019 -0.00024 0.00003 -0.00002 -0.00037 0.00040 0.00010 0.00003 -0.00012 -0.00014 0.00024 -0.00014 -0.00007 0.00007 0.00014 0.00003 -0.00005 -0.00011 0.00010 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0.00016 0.00020 -0.00001 -0.00002 -0.00008 -0.00005 0.00003 0.00014 -0.00027 0.00022 -0.00001 -0.00011 0.00005 0.00005 0.00001 -0.00011 0.00010 -0.00023 0.00000 0.00023 0.00004 0.00020 -0.00025 -0.00018 0.00019 -0.00001 -0.00433 -0.00435 -0.00394 0.00071 0.00033 0.00058 0.00067 0.00029 0.00054 0.00059 0.00021 0.00046 -0.00030 0.00008 0.00005 -0.00010 0.00028 0.00025 -0.00047 -0.00009 -0.00012 -0.00003 -0.00159 -0.00002 -0.00159 0.00015 -0.00141 -0.00079 -0.00091 -0.00080 -0.00010 -0.00022 -0.00011 -0.00026 -0.00038 -0.00027 -0.00056 -0.00024 -0.00043 -0.00098 -0.00066 -0.00085 -0.00104 -0.00072 -0.00091 0.00042 0.00035 0.00045 0.00055 0.00047 0.00058 0.00047 0.00039 0.00050 0.00035 0.00041 0.00025 0.00012 0.00018 0.00002 0.00034 0.00040 0.00025 -0.00003 -0.00005 0.00151 0.00149 0.00006 -0.00045 -0.00146 -0.00197 -0.00089 -0.00052 -0.00087 -0.00050 0.00039 0.00006 0.00090 0.00057 -0.00018 0.00049 -0.00056 0.00012 0.00062 -0.00006 0.00095 0.00027 3.45817 2.81366 1.87517 2.93627 2.93506 2.91304 2.92242 2.09616 2.09252 2.92091 2.09355 2.08960 2.92254 2.09202 2.09207 2.92257 2.09235 2.08998 2.09876 2.09166 2.68245 2.68306 2.65821 2.06628 2.66761 2.06783 2.65825 2.67218 2.07027 2.06657 1.88784 1.90086 1.82231 1.90698 1.93119 1.97775 1.91808 1.95318 1.90946 1.90977 1.93350 1.89302 1.86253 1.96096 1.88376 1.89064 1.92367 1.93091 1.87094 1.93752 1.90873 1.90973 1.90321 1.92965 1.87379 1.94651 1.90828 1.89753 1.92772 1.90732 1.87484 1.93158 1.90878 1.92223 1.91223 1.92290 1.86489 2.12591 2.08547 2.07085 2.08348 2.11752 2.08218 2.10910 2.07003 2.10405 2.06907 2.07329 2.14082 2.10749 2.09462 2.08107 2.05460 2.10897 2.11961 1.03303 3.09642 -1.13569 1.05143 -1.09827 -3.13306 -0.94208 -3.09179 1.15661 -3.10544 1.02804 -1.00674 -1.11707 3.04162 1.02130 0.92548 -1.19902 3.06385 3.12269 0.99819 -1.02213 2.73167 -0.45747 0.60878 -2.58036 -1.56171 1.53233 0.98365 -1.11711 3.11815 3.11969 1.01893 -1.02899 -1.12479 3.05763 1.00971 -0.95088 -3.08792 1.15331 1.15071 -0.98633 -3.02828 -3.06633 1.07982 -0.96213 -0.98884 1.11941 -3.11935 1.11519 -3.05975 -1.01532 -3.11173 -1.00348 1.04095 0.97294 -1.13326 3.10305 3.09877 0.99257 -1.05430 -1.12551 3.05147 1.00460 3.10214 -0.03738 0.00770 -3.13181 -3.10357 0.03402 -0.00802 3.12957 3.13827 -0.00238 -0.00535 3.13719 0.00287 3.14155 -3.13464 0.00403 3.13973 0.00000 -0.00281 3.14065 0.00255 -3.14092 -3.13614 0.00357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000061 0.006116 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.029086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 12 3 25 4 5 9 6 15 16 7 17 18 8 19 20 8 21 22 23 24 10 11 12 26 13 27 14 14 28 29 1.8297 1.4887 0.9922 1.5537 1.5532 1.5415 1.5465 1.1092 1.1074 1.5457 1.1078 1.1057 1.5466 1.107 1.1071 1.5465 1.1072 1.106 1.1106 1.1069 1.4196 1.4198 1.4067 1.0934 1.4117 1.0943 1.4068 1.414 1.0955 1.0936 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 3 3 10 9 9 12 9 9 13 1 1 10 11 11 14 12 12 13 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 4 5 9 5 9 9 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 12 26 26 13 27 27 10 14 14 14 28 28 13 29 29 108.1655 108.8988 104.4119 109.2615 110.6552 113.3414 109.8769 111.881 109.3831 109.4602 110.7908 108.4614 106.7185 112.355 107.9453 108.3074 110.2278 110.6274 107.1977 111.0064 109.3597 109.4237 109.0442 110.5619 107.3645 111.53 109.3387 108.7236 110.4616 109.2721 107.4087 110.6722 109.3663 110.1402 109.5654 110.1727 106.8423 121.8213 119.4763 118.6513 119.3807 121.322 119.2972 120.8423 118.6103 120.547 118.5624 118.7911 122.6466 120.7477 120.0012 119.2509 117.7303 120.8243 121.4454 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D83 D84 D85 D86 25 25 25 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 2 2 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 11 11 3 3 10 10 9 9 26 26 9 9 27 27 1 1 10 10 11 11 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 9 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 12 26 12 26 13 27 13 27 1 14 1 14 14 28 14 28 13 29 13 29 12 29 12 59.4363 177.6611 -64.8445 60.202 -62.9454 -179.5443 -54.0156 -177.163 66.2381 -177.9621 58.8906 -57.7084 -63.9861 174.2676 58.5134 53.0317 -68.7145 175.5313 178.9436 57.1974 -58.5568 156.5149 -26.1197 34.8818 -147.7528 -89.4882 87.8772 56.4041 -63.9536 178.7028 178.751 58.3933 -58.9503 -64.4311 175.2112 57.8676 -54.4496 -176.9109 66.1048 65.9868 -56.4744 -173.4588 -175.6283 61.9104 -55.0739 -56.6807 64.1177 -178.7514 63.864 -175.3377 -58.2067 -178.3157 -57.5174 59.6136 55.7256 -64.9543 177.7773 177.5398 56.8598 -60.4085 -64.5068 174.8132 57.5449 177.741 -2.1387 0.3547 -179.5251 -177.8247 1.9751 -0.3756 179.4241 179.8611 -0.1062 -0.2567 179.776 0.1423 179.994 -179.6536 0.1982 179.9037 -0.0278 -0.1291 179.9394 0.1108 -179.9582 -179.7421 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 195.58079999999995 AuxInfo=1/0/N:8,6,7,13,11,14,4,5,10,9,12,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.380094 0.000000 5.237149 1.445889 0.000000 5.457583 2.446381 1.542372 0.000000 5.745356 2.356626 1.540964 2.571960 0.000000 6.878084 2.985929 2.540353 1.533285 2.975465 0.000000 7.096220 2.926924 2.541976 2.970738 1.533134 2.522921 0.000000 7.206016 3.546672 2.960164 2.529766 2.538001 1.534965 1.534142 0.000000 3.993629 2.408236 1.530539 2.538645 2.516673 3.899211 3.886196 4.356086 0.000000 2.693724 3.719233 2.546911 3.009482 3.245562 4.452761 4.607598 4.835420 1.401650 0.000000 4.494957 2.695550 2.538348 3.708899 3.430978 4.981426 4.787956 5.482422 1.402151 2.423558 0.000000 1.729477 4.802641 3.818744 4.341111 4.480859 5.821316 5.920188 6.225555 2.406611 1.395372 2.765487 0.000000 3.988342 4.086643 3.830135 4.860749 4.630073 6.242093 6.071959 6.745957 2.431993 2.806400 1.397817 2.397891 0.000000 2.696082 4.980904 4.349057 5.133027 5.078179 6.613089 6.571402 7.078863 2.818708 2.446733 2.426342 1.395950 1.398444 0.000000 5.554511 2.701037 2.186018 1.105247 3.521889 2.180439 3.966364 3.491941 2.798763 3.273506 3.742801 4.426181 4.793586 5.092473 0.000000 4.793035 3.398874 2.180478 1.108192 2.899225 2.170131 3.419005 2.822091 2.743829 2.663649 4.086867 3.973613 5.042374 5.011600 1.763553 0.000000 5.127036 3.323155 2.176126 2.916085 1.105765 3.459004 2.182549 2.866911 2.700643 2.931428 3.785557 4.114518 4.768449 4.919975 3.915722 2.811000 0.000000 6.057730 2.520338 2.169205 3.510981 1.108824 3.949198 2.173019 3.492424 2.768017 3.655841 3.257540 4.679829 4.394285 5.015404 4.331588 3.908974 1.776139 0.000000 7.613616 2.702676 2.833050 2.172750 3.370152 1.108477 2.787830 2.172277 4.253375 5.068805 5.092907 6.393389 6.423486 6.999375 2.494603 3.085085 4.112028 4.144111 0.000000 7.251204 3.991943 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0.10335 -0.15012 0.07652 0.00696 -0.22052 -0.48806 -0.17770 -0.35915 -0.30811 0.33548 -0.18640 0.35480 -0.24915 0.10946 -0.05368 -0.14371 0.35700 -0.14924 -0.05050 0.27169 0.22859 -0.72220 -0.00446 0.61684 0.13831 -0.81990 0.35846 -0.45893 -0.62710 0.21744 -0.94101 0.20203 1.33519 0.05350 -0.19007 0.72586 -0.70196 1.35652 -2.04687 0.04523 0.17785 0.44378 0.73269 -0.14517 0.08335 0.33325 -0.13389 0.15015 -0.10898 -0.12999 -0.08256 0.22646 0.39614 0.69237 -0.01386 0.03175 1.37259 -3.37684 1.20324 -0.10398 0.32728 -0.48294 0.63391 0.17854 0.18770 0.32429 0.21471 -0.84563 -0.18733 -0.17052 0.59571 -0.14556 0.86037 0.40515 -1.04758 0.22399 0.69839 0.04649 -0.03770 0.96772 0.92755 1.15399 0.21606 0.01663 0.21903 -1.71432 -1.05696 -0.48113 -0.51605 0.69018 -0.24371 0.51082 3.30311 -0.29568 -0.18083 0.17465 -1.64425 -1.65390 -0.19622 0.00110 -0.01937 0.10721 -0.28854 -0.11487 0.09691 0.03428 -0.09946 0.02344 -0.06300 -0.00471 0.01829 0.04271 0.07463 -0.09249 -0.05528 -0.00729 -0.05908 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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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 1.22405 0.97430 1.00994 1.08549 0.92696 1.79848 1.78860 1.80201 0.22730 0.22797 0.22768 0.87330 0.74880 0.91090 0.84981 0.64911 0.96182 1.13227 0.85948 0.93772 0.92551 1.32751 1.04279 1.09666 0.52348 0.30900 0.31096 1.17443 0.81379 0.73698 0.57216 0.88500 0.72727 0.91310 -0.04478 -0.03992 0.04078 1.17427 0.81415 0.72158 0.65306 0.88366 0.90778 0.88205 0.08397 0.25616 0.17338 1.17428 0.81411 0.72470 0.63670 0.87911 0.92230 0.86887 0.08982 0.24649 0.12980 1.17427 0.81423 0.72202 0.61975 0.85988 0.91536 0.89059 0.08192 0.18334 0.12869 1.17427 0.81425 0.72256 0.62537 0.86214 0.91238 0.89309 0.08643 0.16739 0.13727 1.17428 0.81427 0.72374 0.61664 0.91254 0.89237 0.85880 0.18126 0.16536 0.05396 1.17439 0.81375 0.75612 0.41883 0.91352 0.92016 0.76138 -0.16791 -0.21186 0.19129 1.17430 0.81394 0.74683 0.52037 0.91065 0.94216 0.79539 0.00533 0.21517 0.22725 1.17434 0.81401 0.74891 0.55255 0.92706 0.94078 0.76560 0.05975 0.21147 0.23875 1.17438 0.81389 0.75149 0.63701 0.92653 0.83303 0.83567 0.00564 -0.05252 0.24872 1.17439 0.81410 0.75590 0.51424 0.93187 0.93016 0.75728 -0.00675 0.08820 0.23941 1.17435 0.81406 0.75171 0.52370 0.94748 0.90152 0.78458 0.15651 -0.02138 0.22253 0.51513 0.26063 0.51485 0.27487 0.51510 0.26554 0.51130 0.25711 0.51281 0.28330 0.51545 0.28376 0.51577 0.28478 0.51017 0.26624 0.51508 0.29151 0.51581 0.27850 0.49528 0.17034 0.51569 0.23330 0.51112 0.20409 0.51840 0.24866 0.51469 0.22956 -1.2897 0.7254 1.0237 1.7993 -90.8849 -89.9128 -90.6211 7.5376 -3.1656 2.5398 -0.4120 0.5602 -0.1481 7.5376 -3.1656 2.5398 -35.8919 60.3835 -15.5791 -15.4385 36.6809 -8.0663 -25.8639 19.5699 -0.3451 -5.5589 -3533.9896 -933.4449 -424.9982 218.1051 -68.0736 163.9177 68.1755 -49.3177 64.5934 -777.5310 -692.1710 -227.8011 23.2741 -35.6866 38.3101 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 0 195.58079999999995 AuxInfo=1/0/N:8,6,7,13,11,14,4,5,10,9,12,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.534212 0.000000 5.373775 1.488686 0.000000 5.542295 2.475606 1.553730 0.000000 5.999169 2.404080 1.553199 2.555195 0.000000 7.017151 2.976283 2.568422 1.546515 2.981994 0.000000 7.373855 2.936457 2.574485 2.981483 1.545726 2.544096 0.000000 7.474174 3.548301 3.006967 2.549199 2.556488 1.546581 1.546536 0.000000 4.117865 2.471153 1.541540 2.586188 2.533162 3.954111 3.923378 4.427583 0.000000 2.790640 3.778146 2.588321 3.018239 3.391028 4.514031 4.766713 4.996124 1.419615 0.000000 4.620248 2.800565 2.558512 3.834146 3.345245 5.078577 4.731071 5.514599 1.419770 2.442099 0.000000 1.829706 4.880932 3.868848 4.396081 4.594730 5.909852 6.055434 6.384652 2.439968 1.406667 2.790570 0.000000 4.102524 4.194818 3.865616 4.998665 4.575967 6.358521 6.040132 6.804976 2.462491 2.824415 1.411726 2.414511 0.000000 2.793995 5.085513 4.403192 5.248219 5.114735 6.731692 6.630150 7.199041 2.862544 2.468391 2.456335 1.406823 1.414019 0.000000 5.500350 2.741765 2.188218 1.109188 3.513438 2.199950 3.991264 3.518046 2.825232 3.165717 3.934126 4.398562 4.987040 5.199362 0.000000 4.942288 3.434832 2.187862 1.107365 2.843070 2.168543 3.386385 2.808746 2.816507 2.735102 4.215217 4.091937 5.200456 5.171682 1.778547 0.000000 5.430906 3.368119 2.167964 2.842239 1.107842 3.417935 2.191058 2.857401 2.721558 3.116203 3.705909 4.265864 4.722691 4.976328 3.843171 2.682882 0.000000 6.277230 2.599512 2.171175 3.500634 1.105730 3.971437 2.194571 3.517601 2.737667 3.759298 3.074839 4.740641 4.239969 4.974198 4.333598 3.849015 1.781664 0.000000 7.701849 2.652014 2.839003 2.179980 3.372319 1.107035 2.806368 2.175950 4.276297 5.081907 5.173390 6.433942 6.517452 7.081100 2.520742 3.083343 4.075837 4.173454 0.000000 7.353101 3.981120 3.520990 2.180835 3.991223 1.107071 3.510510 2.195500 4.759200 5.089575 5.962284 6.458939 7.169967 7.403761 2.525309 2.481640 4.254377 5.025380 1.784004 0.000000 7.917747 3.930634 3.523902 3.982422 2.179168 3.509661 1.107240 2.194308 4.708519 5.460969 5.444929 6.676376 6.674912 7.236457 5.035466 4.206311 2.498292 2.538339 3.821959 4.361064 0.000000 8.044475 2.617653 2.854689 3.390712 2.170261 2.814767 1.105991 2.178090 4.256199 5.322043 4.831624 6.579616 6.206573 6.989996 4.224306 4.064979 3.091441 2.484417 2.623709 3.826395 1.783805 0.000000 7.090761 4.296920 3.408019 2.821119 2.840319 2.182779 2.185316 1.110607 4.605704 4.876888 5.822683 6.227206 6.995446 7.189368 3.834073 2.625973 2.693439 3.858709 3.091769 2.512511 2.509934 3.094442 0.000000 8.563724 4.307293 4.015227 3.510696 3.515699 2.189970 2.190346 1.106882 5.485812 6.096628 6.510085 7.488186 7.835452 8.284608 4.363370 3.814403 3.864567 4.358863 2.503653 2.535926 2.540048 2.502878 1.780728 0.000000 6.510598 0.992223 2.030199 2.633648 3.279998 3.262121 3.818938 4.176063 2.675883 3.877213 2.915136 4.887938 4.190381 5.051591 2.474945 3.642348 4.140429 3.524334 2.833152 4.103998 4.858850 3.487504 4.910307 4.905907 0.000000 2.891353 4.189602 2.826240 2.729696 3.513195 4.147667 4.689710 4.615475 2.196537 1.093435 3.445971 2.163243 3.917369 3.444580 2.958312 2.081255 3.044382 4.140228 4.902413 4.541183 5.359626 5.388897 4.311825 5.698245 4.314282 0.000000 5.714473 2.407164 2.729361 4.133143 3.388187 5.136285 4.575598 5.522320 2.168214 3.428714 1.094294 3.884825 2.181919 3.449061 4.263173 4.728298 4.019258 2.921785 5.020622 6.106896 5.284883 4.436863 6.010581 6.414061 2.587639 4.348491 0.000000 4.964828 4.812586 4.734874 5.952192 5.372847 7.244594 6.788113 7.671392 3.452712 3.919949 2.177117 3.409593 1.095540 2.171074 5.909505 6.238500 5.608581 4.871488 7.294454 8.098133 7.383619 6.836096 7.934508 8.662981 4.777308 5.012881 2.515696 0.000000 2.924863 6.145918 5.496717 6.308759 6.167359 7.806742 7.694520 8.272369 3.956053 3.455514 3.454035 2.179844 2.192894 1.093581 6.212708 6.180299 5.975255 5.974378 8.162565 8.447900 8.260677 8.060126 8.221839 9.362472 6.073845 4.337755 4.362826 2.519950 0.000000 1.1442847 0.3244442 0.2812658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 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= 7021 NPrTT= 34791 LenC2= 6476 LenP2D= 21799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.26D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 175 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1000.42325462821 -1000.49193255638 -0.068677928171 -1000.72374040814 -0.231807851766 -1000.72548345505 -0.001743046907 -1000.74287374483 -0.017390289775 -1000.74342060025 -0.000546855428 -1000.74346396176 -0.000043361506 -1000.74346726339 -0.000003301628 -1000.74368049290 -0.000213229510 -1000.74368041519 0.000000077712 -1000.74368068914 -0.000000273952 -1000.74368086509 -0.000000175957 -1000.74368086943 -0.000000004338 -1000.74368086972 -0.000000000288 -1000.74368086974 -0.000000000020 -1000.74368086972 0.000000000025 -1000.74368087 16 9.972365937890e+02 -4.326978178957e+03 1.341216088279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.07404415e-01 2.85388794e-01 4.02747690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023196831 -0.039291971 0.005804289 -0.015509140 0.016518343 -0.011014218 0.013091577 -0.003729623 0.000014433 -0.000911412 -0.006807961 0.000620096 0.000031500 -0.002555132 -0.006499308 -0.005085017 -0.001025993 0.005919925 -0.005634262 0.003276163 -0.005681870 -0.007209901 -0.000677156 -0.000253123 -0.009288873 -0.001999230 0.000383572 -0.001327416 -0.001617930 0.000067081 -0.003775392 0.011820150 -0.002262812 -0.012125660 0.018403785 -0.003022731 0.004566365 0.006909728 -0.001404936 0.007400981 0.003265357 -0.000636950 0.002496401 0.002681429 0.001126007 -0.001803775 0.000701623 -0.000458897 0.000379366 -0.001269830 0.001286558 0.001639082 -0.000497747 0.002855151 -0.000408791 -0.000118752 -0.001054244 0.000215522 -0.000684955 0.001271369 0.000187674 -0.000874728 -0.001510564 0.001036669 -0.002012608 0.000949714 0.002244261 -0.002037430 0.000166070 -0.001032920 0.000160034 0.000108929 0.002066253 0.003447687 0.013282775 0.000279170 -0.003058523 0.000279315 -0.000679784 -0.001076312 0.000220956 0.002325449 0.003084910 -0.000674198 0.003635240 -0.000933327 0.000117609 0.039291971 0.007108055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.71004682585 -1000.75144652259 -0.041399696733 -1000.75009284015 0.001353682439 -1000.75204342194 -0.001950581794 -1000.75208107473 -0.000037652785 -1000.75208911344 -0.000008038714 -1000.75220679010 -0.000117676656 -1000.75220696062 -0.000000170528 -1000.75220689699 0.000000063635 -1000.75220704100 -0.000000144008 -1000.75220704912 -0.000000008122 -1000.75220704924 -0.000000000120 -1000.75220704924 0.000000000000 -1000.75220704922 0.000000000018 -1000.75220705 14 9.966039527755e+02 -4.297033016300e+03 1.326605503188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701478 -18.762223 -9.968955 -9.967258 -9.925888 -9.921171 -9.920463 -9.919667 -9.910715 -9.900320 -9.893424 -9.890822 -9.888692 -9.885500 -9.180515 -7.006193 -6.992589 -6.992268 -0.931732 -0.810011 -0.764371 -0.746421 -0.702430 -0.674768 -0.668688 -0.653602 -0.574093 -0.556192 -0.545092 -0.523964 -0.497224 -0.473865 -0.438695 -0.433974 -0.417147 -0.403761 -0.400384 -0.391232 -0.384109 -0.363053 -0.357038 -0.347416 -0.335197 -0.332887 -0.327832 -0.318795 -0.304058 -0.291132 -0.287073 -0.274089 -0.270109 -0.266811 -0.260363 -0.236817 -0.227514 -0.217732 -0.052391 -0.047306 -0.015704 0.041059 0.079900 0.089420 0.096471 0.097122 0.114033 0.118675 0.120495 0.126066 0.130506 0.141432 0.148157 0.166084 0.171753 0.175951 0.177721 0.183202 0.197342 0.204750 0.206560 0.210398 0.217830 0.221289 0.223495 0.233540 0.250241 0.263109 0.268302 0.285013 0.291775 0.293207 0.314432 0.320866 0.323780 0.330300 0.344292 0.352326 0.357733 0.365437 0.369554 0.374619 0.384746 0.401082 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3.202304 2.657488 2.681571 2.714932 2.741441 2.825482 2.896042 2.785615 2.884028 2.819149 2.878878 2.857317 2.755537 2.785623 2.983320 3.040668 2.992848 5.141001 16.519404 16.518368 16.578792 34.864282 57.408337 57.417209 57.406921 57.413190 57.412075 57.401572 57.394001 57.376694 57.381263 57.398481 57.396742 57.383502 105.846030 561.932916 9.966039527755D+02 PT1952S 2018-03-25T23:33:41.000+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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.030349 -0.465374 0.221205 -0.550073 -0.486174 -0.390055 -0.395141 -0.393219 0.430322 -0.351379 -0.433227 -0.173842 -0.198794 -0.255050 0.224239 0.210275 0.219361 0.231591 0.203886 0.200792 0.199445 0.223586 0.193410 0.205693 0.334380 0.251006 0.284790 0.232943 0.255751 0.00000 -9.92117 -9.92046 -9.91967 -9.91071 -9.90032 -9.89342 -9.89082 -9.88869 -9.88550 -9.18052 -7.00619 -6.99259 -6.99227 -0.93173 -0.81001 -0.76437 -0.74642 -0.70243 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70148 -18.76222 -9.96895 -9.96726 -9.92589 -9.92117 -9.92046 -9.91967 -9.91071 -9.90032 -9.89342 -9.89082 -9.88869 -9.88550 -9.18052 -7.00619 -6.99259 -6.99227 -0.93173 -0.81001 -0.76437 -0.74642 -0.70243 -0.67477 -0.66869 -0.65360 -0.57409 -0.55619 -0.54509 -0.52396 -0.49722 -0.47386 -0.43870 -0.43397 -0.41715 -0.40376 -0.40038 -0.39123 -0.38411 -0.36305 -0.35704 -0.34742 -0.33520 -0.33289 -0.32783 -0.31879 -0.30406 -0.29113 -0.28707 -0.27409 -0.27011 -0.26681 -0.26036 -0.23682 -0.22751 -0.21773 -0.05239 -0.04731 -0.01570 0.04106 0.07990 0.08942 0.09647 0.09712 0.11403 0.11867 0.12050 0.12607 0.13051 0.14143 0.14816 0.16608 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0.96181 1.56301 -0.61398 0.50689 0.58520 0.05259 -0.34318 0.06560 0.50874 -0.26851 0.27473 -0.06280 -0.04620 0.01213 0.02641 0.12233 -0.81162 -0.10772 0.33639 0.97912 -1.88097 -2.96666 -0.69117 1.10368 -0.39920 0.34393 0.15206 -0.16506 0.25077 0.25999 -0.83958 -0.11416 0.21847 0.52464 -0.14458 0.89849 0.70679 -0.77257 0.31324 0.68275 0.26134 0.79471 -0.32357 0.58386 1.09913 0.32982 0.06532 0.47077 1.54443 -1.42631 0.93905 0.00361 0.57311 0.82563 2.08742 2.36021 -0.68054 -0.07674 0.83999 -1.60947 -1.38176 -0.17874 0.00154 0.08595 -0.07477 -0.28644 -0.11604 -0.10458 0.01719 -0.09711 0.02277 -0.04453 -0.02104 -0.00874 0.03597 0.07264 -0.08510 -0.06512 -0.00728 -0.05847 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97460 1.01033 1.08679 0.93069 1.79745 1.78871 1.80141 0.22776 0.22850 0.22798 0.85549 0.74337 0.90019 0.86341 0.70606 0.96357 1.13237 0.85940 0.94314 0.94137 1.28731 1.03984 1.10474 0.49990 0.33092 0.32779 1.17450 0.81378 0.73467 0.59560 0.86898 0.71996 0.90680 -0.04597 -0.02492 0.04581 1.17429 0.81415 0.72138 0.65818 0.87915 0.89887 0.88430 0.08790 0.21485 0.18599 1.17430 0.81411 0.72474 0.64249 0.87637 0.92211 0.86153 0.09225 0.23711 0.12407 1.17429 0.81423 0.72162 0.63184 0.85120 0.92264 0.88291 0.08270 0.18090 0.12001 1.17428 0.81426 0.72267 0.63202 0.85354 0.91199 0.89368 0.08322 0.16546 0.14122 1.17431 0.81428 0.72343 0.62264 0.90893 0.88926 0.85387 0.17857 0.16729 0.06083 1.17443 0.81380 0.75395 0.44754 0.90365 0.90013 0.77040 -0.15709 -0.16783 0.16399 1.17434 0.81396 0.74762 0.54778 0.90262 0.92947 0.79790 -0.01464 0.21704 0.22505 1.17437 0.81403 0.74961 0.55953 0.92235 0.92469 0.76988 0.07076 0.19881 0.23253 1.17451 0.81390 0.74827 0.67026 0.90169 0.80045 0.82599 -0.01798 -0.02672 0.22643 1.17442 0.81412 0.75570 0.52659 0.92254 0.91261 0.76802 -0.00964 0.10655 0.23444 1.17438 0.81409 0.75285 0.54068 0.94754 0.88424 0.78498 0.15526 -0.00570 0.20726 0.51365 0.26891 0.51504 0.29033 0.51321 0.27474 0.51329 0.25717 0.51197 0.27837 0.51465 0.29042 0.51459 0.28967 0.51142 0.26239 0.51357 0.29848 0.51519 0.27915 0.48889 0.17997 0.51281 0.23809 0.51112 0.20686 0.51508 0.25343 0.51153 0.23122 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.074157 -0.466795 0.210795 -0.519066 -0.469081 -0.382347 -0.392352 -0.393422 0.397031 -0.341128 -0.416559 -0.116798 -0.205352 -0.255574 0.217438 0.194627 0.212046 0.229537 0.209655 0.194932 0.195741 0.226194 0.187958 0.205657 0.331148 0.249105 0.282024 0.231489 0.257249 0.00000 -3.82633072e-01 3.52886071e-01 1.96031915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9726 0.8969 0.4983 1.4137 -92.7073 -90.5790 -90.5015 9.3320 -3.6229 1.5445 -1.4447 0.6836 0.7611 9.3320 -3.6229 1.5445 -42.6927 57.8479 -28.2617 -15.9438 37.0888 -19.8042 -27.5631 20.7892 -7.7849 -4.3310 -3711.3725 -924.6673 -469.9141 242.2142 -127.0814 175.5974 106.3334 -92.4384 113.6210 -814.6280 -730.2068 -227.6777 32.9478 -51.7902 43.9371 0 -1000.752207 5.89E-9 8.568E-5 -1.0740823,0.5082549,0.5658275,6.9381037,-2.6935069,1.1483085 C01 [X(C12H15Cl1O1)] -0.3826331 0.3528861 0.1960319 @ 0.000101979 -0.000160510 0.000082478 -0.000103031 0.000089008 -0.000144994 0.000142471 -0.000166598 -0.000031626 -0.000120558 0.000051560 -0.000000476 -0.000013274 0.000092083 0.000013539 0.000006010 0.000013197 0.000011946 -0.000032441 0.000056152 -0.000022522 -0.000037927 -0.000063813 -0.000004975 -0.000013702 -0.000088994 0.000332826 0.000003010 -0.000015170 -0.000075960 0.000108196 0.000102955 -0.000223252 -0.000096327 0.000356700 -0.000175234 -0.000136021 -0.000031035 0.000014927 0.000045085 -0.000121685 0.000059927 0.000035816 -0.000057205 0.000016872 -0.000126752 0.000044750 -0.000030415 0.000028845 -0.000016950 0.000033846 0.000025502 0.000009506 -0.000015383 0.000016375 -0.000013285 -0.000027862 0.000002776 -0.000010329 -0.000006516 0.000015658 -0.000015344 0.000009469 0.000029565 -0.000023389 0.000011712 -0.000000948 -0.000001206 -0.000000261 0.000015412 0.000016148 0.000001389 0.000017058 0.000003894 0.000126596 0.000096267 0.000030435 0.000009709 -0.000028094 -0.000068744 0.000035649 0.000027585 -0.000023469 -0.000003420 -0.000008535 0.000011338 0.000002007 195.58079999999995 AuxInfo=1/0/N:8,6,7,13,11,14,4,5,10,9,12,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000277926 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58079999999995 0 1 AuxInfo=1/0/N:8,6,7,13,11,14,4,5,10,9,12,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25506.inp" -scrdir="/scratch/" chk=000277926-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 000277926 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000347 0.000089 0.107294 0.031190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.727988e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.0713354446 178 408 178 56 56 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 0 195.58079999999995 AuxInfo=1/0/N:8,6,7,13,11,14,4,5,10,9,12,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.534213 0.000000 5.373775 1.488687 0.000000 5.542296 2.475607 1.553731 0.000000 5.999169 2.404080 1.553200 2.555195 0.000000 7.017150 2.976283 2.568422 1.546514 2.981994 0.000000 7.373855 2.936457 2.574486 2.981483 1.545727 2.544096 0.000000 7.474174 3.548302 3.006968 2.549199 2.556488 1.546581 1.546536 0.000000 4.117865 2.471153 1.541540 2.586189 2.533163 3.954111 3.923379 4.427584 0.000000 2.790640 3.778146 2.588321 3.018240 3.391028 4.514031 4.766713 4.996124 1.419614 0.000000 4.620249 2.800565 2.558511 3.834146 3.345245 5.078576 4.731071 5.514598 1.419769 2.442099 0.000000 1.829706 4.880932 3.868847 4.396081 4.594730 5.909852 6.055434 6.384652 2.439967 1.406667 2.790570 0.000000 4.102524 4.194818 3.865615 4.998665 4.575966 6.358520 6.040131 6.804975 2.462490 2.824415 1.411726 2.414511 0.000000 2.793995 5.085513 4.403192 5.248219 5.114734 6.731691 6.630150 7.199040 2.862544 2.468391 2.456335 1.406823 1.414019 0.000000 5.500350 2.741765 2.188218 1.109189 3.513438 2.199949 3.991265 3.518047 2.825232 3.165717 3.934125 4.398562 4.987039 5.199362 0.000000 4.942289 3.434832 2.187861 1.107364 2.843070 2.168543 3.386384 2.808746 2.816507 2.735102 4.215217 4.091937 5.200456 5.171682 1.778548 0.000000 5.430906 3.368120 2.167963 2.842238 1.107842 3.417934 2.191059 2.857400 2.721558 3.116203 3.705909 4.265863 4.722690 4.976328 3.843171 2.682881 0.000000 6.277230 2.599512 2.171174 3.500635 1.105730 3.971437 2.194572 3.517601 2.737667 3.759297 3.074838 4.740640 4.239967 4.974197 4.333598 3.849015 1.781664 0.000000 7.701850 2.652014 2.839004 2.179981 3.372320 1.107035 2.806368 2.175950 4.276297 5.081908 5.173391 6.433942 6.517452 7.081100 2.520743 3.083344 4.075837 4.173454 0.000000 7.353101 3.981120 3.520990 2.180835 3.991224 1.107071 3.510510 2.195500 4.759200 5.089575 5.962284 6.458938 7.169966 7.403761 2.525309 2.481640 4.254377 5.025380 1.784005 0.000000 7.917748 3.930634 3.523901 3.982422 2.179168 3.509661 1.107240 2.194308 4.708519 5.460969 5.444929 6.676376 6.674911 7.236456 5.035466 4.206310 2.498292 2.538339 3.821960 4.361064 0.000000 8.044475 2.617653 2.854689 3.390712 2.170261 2.814768 1.105990 2.178090 4.256200 5.322043 4.831624 6.579615 6.206573 6.989996 4.224306 4.064979 3.091441 2.484418 2.623710 3.826396 1.783805 0.000000 7.090762 4.296921 3.408020 2.821119 2.840320 2.182779 2.185316 1.110607 4.605705 4.876888 5.822684 6.227206 6.995446 7.189368 3.834073 2.625973 2.693440 3.858710 3.091769 2.512511 2.509935 3.094442 0.000000 8.563724 4.307292 4.015227 3.510696 3.515699 2.189970 2.190346 1.106882 5.485812 6.096628 6.510085 7.488186 7.835451 8.284608 4.363370 3.814402 3.864567 4.358863 2.503653 2.535926 2.540048 2.502878 1.780728 0.000000 6.510598 0.992223 2.030199 2.633648 3.279998 3.262121 3.818937 4.176063 2.675882 3.877212 2.915136 4.887937 4.190380 5.051591 2.474945 3.642348 4.140429 3.524334 2.833152 4.103998 4.858849 3.487504 4.910307 4.905906 0.000000 2.891353 4.189603 2.826240 2.729696 3.513196 4.147667 4.689711 4.615475 2.196538 1.093435 3.445971 2.163243 3.917369 3.444580 2.958312 2.081255 3.044382 4.140228 4.902414 4.541184 5.359626 5.388898 4.311826 5.698245 4.314282 0.000000 5.714474 2.407165 2.729361 4.133144 3.388188 5.136286 4.575599 5.522321 2.168214 3.428715 1.094294 3.884825 2.181918 3.449061 4.263174 4.728298 4.019259 2.921785 5.020623 6.106897 5.284883 4.436864 6.010582 6.414061 2.587639 4.348491 0.000000 4.964828 4.812586 4.734874 5.952192 5.372847 7.244594 6.788114 7.671392 3.452712 3.919949 2.177117 3.409593 1.095540 2.171074 5.909505 6.238500 5.608581 4.871487 7.294454 8.098132 7.383619 6.836096 7.934508 8.662980 4.777308 5.012881 2.515696 0.000000 2.924863 6.145918 5.496717 6.308759 6.167359 7.806741 7.694520 8.272369 3.956052 3.455514 3.454035 2.179845 2.192894 1.093581 6.212707 6.180299 5.975254 5.974378 8.162565 8.447900 8.260676 8.060125 8.221840 9.362471 6.073844 4.337755 4.362826 2.519950 0.000000 C12H15ClO 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 0 195.58079999999995 AuxInfo=1/0/N:8,6,7,13,11,14,4,5,10,9,12,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29ClOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s3;s9;s9;s1s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1442846 0.3244442 0.2812658 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= 7021 NPrTT= 34791 LenC2= 6476 LenP2D= 21799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.26D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1000.45218464979 -1000.50466345540 -0.052478805609 -1000.72812753597 -0.223464080571 -1000.73344639576 -0.005318859789 -1000.75133770693 -0.017891311166 -1000.75210700138 -0.000769294458 -1000.75218291094 -0.000075909561 -1000.75218870609 -0.000005795145 -1000.75228272759 -0.000094021506 -1000.75228225966 0.000000467935 -1000.75228302316 -0.000000763502 -1000.75228305720 -0.000000034038 -1000.75228306082 -0.000000003620 -1000.75228306114 -0.000000000318 -1000.75228306114 -0.000000000004 -1000.75228306116 -0.000000000018 -1000.75228306 16 9.966037588200e+02 -4.297032938070e+03 1.326605560744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 2.53D+02 7.71D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 5.51D+01 1.24D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 3.87D-01 9.05D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 1.48D-04 1.24D-03. 49 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 2.78D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 2.12D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 7.39D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.780 2.369 140.986 -2.145 0.081 91.341 285.117 21.407 277.410 -9.619 -4.913 144.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1534.300S 2018-03-25T23:40:11.000+02:00 -100.70147 -18.76221 -9.96895 -9.96726 -9.92589 -9.92117 -9.92046 -9.91967 -9.91072 -9.90033 -9.89343 -9.89083 -9.88870 -9.88551 -9.18050 -7.00618 -6.99258 -6.99226 -0.93172 -0.81001 -0.76437 -0.74643 -0.70243 -0.67477 -0.66869 -0.65360 -0.57409 -0.55619 -0.54509 -0.52396 -0.49722 -0.47386 -0.43870 -0.43399 -0.41715 -0.40376 -0.40038 -0.39123 -0.38411 -0.36306 -0.35703 -0.34742 -0.33520 -0.33289 -0.32783 -0.31879 -0.30406 -0.29113 -0.28707 -0.27409 -0.27011 -0.26681 -0.26036 -0.23682 -0.22751 -0.21773 -0.05239 -0.04731 -0.01570 0.04106 0.07990 0.08942 0.09647 0.09711 0.11403 0.11867 0.12050 0.12606 0.13051 0.14143 0.14815 0.16608 0.17175 0.17595 0.17772 0.18320 0.19735 0.20474 0.20656 0.21039 0.21782 0.22129 0.22349 0.23353 0.25025 0.26311 0.26830 0.28501 0.29177 0.29320 0.31443 0.32087 0.32377 0.33029 0.34430 0.35233 0.35771 0.36543 0.36951 0.37462 0.38475 0.40108 0.40323 0.41102 0.41456 0.42329 0.43034 0.43843 0.46037 0.47650 0.48611 0.49162 0.50207 0.51826 0.53282 0.54350 0.57598 0.59243 0.61115 0.61924 0.62943 0.65694 0.67553 0.68913 0.70017 0.72017 0.72814 0.77116 0.79559 0.81700 0.85311 0.87070 0.87535 0.91146 0.93256 0.95613 0.96284 0.97666 0.99734 1.01037 1.02695 1.05857 1.06435 1.10781 1.11333 1.12500 1.15473 1.16463 1.18280 1.18453 1.19598 1.22732 1.25809 1.28635 1.34787 1.35130 1.39683 1.44071 1.49224 1.75185 5.87730 5.90882 5.91310 8.81956 22.30391 22.49898 22.52831 22.57125 22.60480 22.63068 22.65899 22.67286 22.68608 22.68996 22.71036 22.77790 41.55443 217.72236 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.074161 -0.466819 0.210933 -0.519245 -0.469191 -0.382215 -0.392400 -0.393512 0.396697 -0.340973 -0.416458 -0.116748 -0.205402 -0.255568 0.217467 0.194685 0.212099 0.229568 0.209647 0.194941 0.195765 0.226234 0.187987 0.205663 0.331138 0.249107 0.282010 0.231511 0.257241 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 Cl O C C C C C C C C C C C C -0.074161 -0.135681 0.210933 -0.107093 -0.027524 0.022373 0.029599 0.000137 0.396697 -0.091866 -0.134448 -0.116748 0.026108 0.001673 0.00000 4.10099421e-01 2.22234019e-01 -3.02924895e-01 1.77779960e+02 2.36880070e+00 1.40985693e+02 -2.14477508e+00 8.06237147e-02 9.13406035e+01 -20.4571 -3.6090 -0.0025 -0.0018 -0.0009 9.8181 19.8276 86.7261 101.7812 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 -11.4595 86.5318 101.6084 167.7413 183.7145 207.2434 246.9943 276.3865 299.3500 312.8638 332.6179 362.2246 389.9219 394.1720 440.5872 459.6832 481.0340 498.2169 579.3064 630.1983 668.7779 703.0760 728.6751 772.4989 795.6146 822.8862 846.5813 877.9359 905.8860 910.7257 921.6108 929.9941 933.4053 983.2610 992.5719 1008.6934 1049.7515 1054.9940 1072.5641 1092.4742 1097.5390 1118.5148 1147.0636 1167.6206 1173.4774 1203.3209 1252.4171 1260.3767 1272.8438 1285.5278 1305.5102 1334.6791 1338.7315 1343.5677 1347.3965 1360.3918 1372.7223 1408.5700 1447.2471 1454.5507 1455.4654 1460.7920 1466.6252 1474.3362 1570.5516 1603.6608 2961.7806 2969.4821 2986.1069 2989.4927 2993.6386 3027.1617 3030.8343 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1.3630 1.6813 1.4602 1.5667 1.5256 1.6173 7.5919 3.4103 1.3507 1.4588 1.3776 2.4800 1.3729 1.4049 9.5832 10.5276 5.4975 5.5062 5.5732 5.5881 5.6150 5.9406 5.9289 6.0167 6.0475 6.0910 6.3081 6.4365 6.4445 6.5251 7.8703 0.9355 0.1842 0.5177 1.9522 0.6203 1.6994 0.7501 0.3620 1.8044 5.7261 111.3378 45.6112 5.3370 3.1872 8.5589 1.7815 8.4063 9.2302 0.4818 3.1669 13.9382 25.3604 42.0368 2.5865 50.1210 7.9397 5.2474 19.4327 9.7066 4.6714 8.1158 5.9632 29.1635 7.9727 1.8332 26.2084 11.4988 2.6602 11.2172 0.6841 10.4814 16.0628 2.7262 2.3177 1.4580 48.2223 10.4491 6.2154 6.0884 0.1198 15.0263 8.3008 0.9930 3.8233 6.3978 5.5864 1.9486 21.8917 6.4544 1.1942 9.8189 40.4616 12.3891 5.8356 45.2982 27.8378 37.6786 30.0949 35.1122 44.3544 29.9915 31.7769 68.9566 22.1171 19.4416 70.6704 8.8940 4.8859 1.6846 7.7026 5.9904 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.02 0.13 0.05 0.09 0.16 0.00 0.04 0.01 0.02 0.12 -0.12 -0.06 -0.12 0.03 0.02 0.09 -0.06 -0.07 -0.16 0.07 -0.06 -0.08 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