Gaussian 09 GINC-KIMIK2035 CBGUSER 000227709 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.02189999999985 0 1 AuxInfo=1/0/N:16,15,12,10,6,8,11,13,9,7,14,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClClOOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s1s7;s7;s9;s10;s2s11s12;s4s5;s14;s15;s6;s6;s8;s8;s10;s11;s12;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19812.inp" -scrdir="/scratch/" chk=000227709.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 000227709 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 14 15 15 16 16 9 13 6 7 8 14 14 8 17 18 9 10 19 20 11 12 21 13 22 13 23 15 16 24 25 26 1.7106 1.7226 1.4504 1.3748 1.4554 1.3871 1.2083 1.5255 1.1104 1.104 1.4155 1.4001 1.1061 1.1085 1.3916 1.3976 1.0923 1.4004 1.0923 1.3964 1.0911 1.4774 1.3323 1.0938 1.0847 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 3 3 3 8 8 17 3 3 9 4 4 4 6 6 19 1 1 7 7 7 12 9 9 13 10 10 13 2 2 11 4 4 5 14 14 16 15 15 25 3 4 6 6 6 6 6 6 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 15 15 15 16 16 16 7 14 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 7 11 11 12 21 21 13 22 22 13 23 23 11 12 12 5 15 15 16 24 24 25 26 26 119.1449 117.5675 110.8518 99.9465 110.633 112.4893 112.6471 109.5865 113.1525 126.2985 120.5467 109.4878 109.3557 102.3245 112.4975 112.2956 110.3747 119.476 120.2166 120.3074 119.2374 120.8732 119.88 118.2898 120.7446 120.9655 119.5236 120.105 120.3712 118.7406 119.1657 122.0936 121.0824 108.3541 130.5635 121.0212 115.3435 123.6345 122.9689 123.1875 113.8435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 14 14 14 8 8 3 3 3 17 17 17 18 18 18 3 3 10 10 3 3 9 9 1 1 7 7 7 7 21 21 9 9 22 22 10 10 23 23 4 4 5 5 14 14 24 24 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 6 7 7 8 8 8 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 17 18 9 10 6 19 20 5 15 4 19 20 4 19 20 4 19 20 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 2 12 2 12 2 11 2 11 16 24 16 24 25 26 25 26 78.1133 -163.047 -47.5982 172.5552 -8.0035 -87.9815 35.6964 152.7272 1.3476 -178.7186 -111.7673 126.4233 1.1759 137.2713 15.4619 -109.7855 12.809 -109.0004 125.7522 -0.195 179.7693 -179.6722 0.2921 -179.8278 -0.9479 -0.4243 178.4556 -179.9703 -0.0679 0.0656 179.968 0.1999 -179.9789 -178.6913 1.1299 179.8218 -0.2943 -0.0804 179.8035 -179.9543 0.1624 0.225 -179.6583 -178.3534 1.9623 1.572 -178.1123 -179.8362 0.1172 -0.1789 179.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6653 LenP2D= 21356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.22D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00331 0.00495 0.00987 0.01558 0.01770 0.01966 0.02038 0.02074 0.02078 0.02121 0.02129 0.02137 0.02150 0.02240 0.02486 0.02973 0.03046 0.04118 0.05283 0.05459 0.05954 0.06315 0.10952 0.11391 0.12848 0.13346 0.14464 0.15562 0.15962 0.15995 0.16006 0.16023 0.18252 0.20585 0.21775 0.22315 0.22773 0.24065 0.24575 0.24873 0.25342 0.25462 0.26052 0.26520 0.29378 0.29631 0.32451 0.32851 0.33122 0.33271 0.33678 0.34248 0.34396 0.34543 0.34689 0.35004 0.35198 0.35530 0.37502 0.40129 0.40985 0.41721 0.42545 0.44795 0.45688 0.46559 0.48306 0.51860 0.54434 0.59113 0.94561 RFO step: Lambda=-6.75041984D-08. 1 2 3 0.00174557 0.00000168 0.00000000 0.00000094 0.00000025 0.00000025 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 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 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 3.42555 3.44398 2.78293 2.63732 2.80787 2.65348 2.37643 2.89307 2.08717 2.08427 2.68653 2.67881 2.09056 2.07982 2.65619 2.66863 2.06520 2.66229 2.06490 2.65589 2.06604 2.80335 2.56735 2.06833 2.06872 2.07200 2.10566 2.02835 1.95205 1.81731 1.95996 1.88168 1.95406 1.89091 2.02586 2.19510 2.06208 1.98437 1.90527 1.81168 1.90159 1.92651 1.93334 2.08537 2.07214 2.12568 2.10959 2.10789 2.06570 2.06735 2.09912 2.11671 2.08100 2.09677 2.10541 2.07470 2.08783 2.12066 2.14425 1.91773 2.22121 2.11400 2.03027 2.13891 2.11947 2.10353 2.06018 1.69282 -2.56318 -0.52125 3.13384 0.01067 -1.37402 0.75306 2.81541 0.04342 -3.09986 -1.21875 2.93532 0.80874 3.07673 0.94761 -1.17897 0.99851 -1.13060 3.02600 0.01411 -3.12652 3.13875 -0.00189 3.12059 -0.02347 -0.00223 3.13689 -3.13683 0.00254 0.00381 -3.14001 0.00429 3.14099 -3.13489 0.00181 -3.14093 -0.00168 0.00291 -3.14102 3.13693 -0.00231 0.00025 -3.13898 3.11364 -0.02593 -0.02973 3.11389 -3.13848 -0.00039 0.00096 3.13905 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00011 -0.00012 0.00001 -0.00005 -0.00004 -0.00015 0.00000 -0.00014 0.00007 0.00006 -0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00009 -0.00009 -0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00008 0.00006 -0.00004 0.00001 -0.00008 -0.00026 0.00026 0.00008 -0.00005 0.00007 -0.00002 0.00032 -0.00006 -0.00002 -0.00012 -0.00013 0.00002 0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 0.00005 -0.00008 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00008 0.00062 0.00030 0.00036 -0.00111 -0.00143 0.00153 0.00155 0.00154 0.00011 0.00014 -0.00050 -0.00054 -0.00041 -0.00034 -0.00039 -0.00025 -0.00042 -0.00047 -0.00033 -0.00014 -0.00030 0.00015 -0.00001 0.00024 0.00053 -0.00008 0.00021 -0.00007 -0.00010 0.00009 0.00006 0.00009 0.00015 -0.00019 -0.00013 -0.00012 -0.00008 -0.00009 -0.00005 0.00004 -0.00001 -0.00002 -0.00007 -0.00013 -0.00013 -0.00009 -0.00009 0.00003 -0.00008 0.00003 -0.00008 0.00008 0.00005 -0.00003 0.00009 0.00007 0.00004 0.00006 0.00006 0.00001 -0.00007 0.00007 -0.00009 -0.00001 -0.00001 0.00001 0.00010 0.00004 0.00005 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00020 -0.00010 0.00007 0.00002 0.00021 0.00006 -0.00005 -0.00001 0.00020 -0.00015 0.00003 -0.00019 0.00007 0.00005 -0.00005 -0.00001 0.00006 -0.00001 0.00000 0.00002 -0.00009 0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00011 -0.00010 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00004 -0.00084 -0.00088 -0.00079 0.00001 0.00020 0.00049 0.00027 0.00027 -0.00025 -0.00058 -0.00001 0.00019 0.00021 0.00020 0.00040 0.00041 -0.00012 0.00008 0.00010 0.00006 0.00026 -0.00012 0.00009 -0.00033 -0.00054 -0.00014 -0.00035 0.00018 0.00013 -0.00003 -0.00008 0.00013 -0.00006 0.00033 0.00014 0.00011 0.00002 0.00016 0.00007 -0.00016 -0.00007 0.00004 0.00013 0.00074 0.00064 0.00040 0.00030 0.00002 -0.00013 0.00013 -0.00002 -0.00003 -0.00006 -0.00002 0.00004 0.00003 -0.00011 0.00007 -0.00008 0.00008 -0.00001 0.00005 -0.00007 0.00001 0.00003 -0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00006 0.00007 -0.00004 -0.00019 -0.00017 -0.00020 0.00028 0.00029 0.00001 0.00002 -0.00003 0.00052 -0.00022 0.00002 -0.00031 -0.00006 0.00007 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00022 -0.00058 -0.00043 -0.00110 -0.00123 0.00202 0.00182 0.00181 -0.00014 -0.00044 -0.00050 -0.00035 -0.00020 -0.00014 0.00001 0.00016 -0.00054 -0.00039 -0.00023 -0.00009 -0.00004 0.00003 0.00008 -0.00009 -0.00001 -0.00022 -0.00014 0.00011 0.00002 0.00006 -0.00002 0.00022 0.00009 0.00014 0.00001 -0.00002 -0.00006 0.00007 0.00002 -0.00012 -0.00008 0.00002 0.00006 0.00061 0.00051 0.00031 0.00020 0.00005 -0.00021 0.00016 -0.00010 3.42552 3.44392 2.78292 2.63736 2.80790 2.65337 2.37650 2.89299 2.08725 2.08426 2.68658 2.67874 2.09058 2.07985 2.65614 2.66863 2.06516 2.66229 2.06489 2.65585 2.06604 2.80334 2.56732 2.06834 2.06872 2.07200 2.10573 2.02841 1.95201 1.81713 1.95979 1.88148 1.95434 1.89120 2.02587 2.19513 2.06205 1.98489 1.90505 1.81170 1.90128 1.92645 1.93341 2.08537 2.07211 2.12570 2.10961 2.10790 2.06568 2.06733 2.09913 2.11672 2.08100 2.09674 2.10543 2.07469 2.08783 2.12066 2.14427 1.91777 2.22114 2.11401 2.03027 2.13891 2.11949 2.10354 2.06015 1.69260 -2.56376 -0.52168 3.13274 0.00945 -1.37199 0.75488 2.81722 0.04328 -3.10029 -1.21925 2.93497 0.80854 3.07659 0.94762 -1.17881 0.99797 -1.13099 3.02577 0.01402 -3.12656 3.13878 -0.00181 3.12050 -0.02348 -0.00245 3.13675 -3.13672 0.00256 0.00387 -3.14003 0.00451 3.14108 -3.13475 0.00181 -3.14095 -0.00174 0.00298 -3.14100 3.13681 -0.00238 0.00027 -3.13892 3.11425 -0.02542 -0.02943 3.11409 -3.13844 -0.00059 0.00111 3.13895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.006031 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.797035e-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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 14 15 15 16 16 9 13 6 7 8 14 14 8 17 18 9 10 19 20 11 12 21 13 22 13 23 15 16 24 25 26 1.8127 1.8225 1.4727 1.3956 1.4859 1.4042 1.2576 1.5309 1.1045 1.1029 1.4216 1.4176 1.1063 1.1006 1.4056 1.4122 1.0929 1.4088 1.0927 1.4054 1.0933 1.4835 1.3586 1.0945 1.0947 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 3 3 3 8 8 17 3 3 9 4 4 4 6 6 19 1 1 7 7 7 12 9 9 13 10 10 13 2 2 11 4 4 5 14 14 16 15 15 25 3 4 6 6 6 6 6 6 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 15 15 15 16 16 16 7 14 8 17 18 17 18 18 9 10 10 6 19 20 19 20 20 7 11 11 12 21 21 13 22 22 13 23 23 11 12 12 5 15 15 16 24 24 25 26 26 120.6455 116.2158 111.844 104.1243 112.2974 107.8124 111.9596 108.341 116.0732 125.7702 118.1485 113.6962 109.1639 103.8016 108.9529 110.381 110.7723 119.4829 118.7248 121.7923 120.8707 120.7731 118.356 118.4504 120.2707 121.2788 119.2325 120.1359 120.6311 118.8713 119.6236 121.505 122.8562 109.8779 127.2658 121.1233 116.326 122.5506 121.4366 120.5233 118.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 14 14 14 8 8 3 3 3 17 17 17 18 18 18 3 3 10 10 3 3 9 9 1 1 7 7 7 7 21 21 9 9 22 22 10 10 23 23 4 4 5 5 14 14 24 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 6 7 7 8 8 8 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 8 17 18 9 10 6 19 20 5 15 4 19 20 4 19 20 4 19 20 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 2 12 2 12 2 11 2 11 16 24 16 24 25 26 25 96.9917 -146.8593 -29.8655 179.5558 0.6115 -78.7253 43.1473 161.3112 2.488 -177.6086 -69.8291 168.1814 46.3373 176.2836 54.2941 -67.5499 57.2107 -64.7788 173.3772 0.8084 -179.1366 179.837 -0.108 178.7966 -1.3448 -0.128 179.7306 -179.7269 0.1454 0.2185 -179.9091 0.246 179.9656 -179.616 0.1036 -179.9622 -0.0964 0.1668 -179.9674 179.7327 -0.1322 0.0145 -179.8503 178.3984 -1.4855 -1.7036 178.4126 -179.8218 -0.0221 0.0547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.02189999999985 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74381 1.22404 0.97444 1.00959 1.09164 0.91582 1.80310 1.79235 1.79347 0.22675 0.22785 0.22788 0.93444 0.79479 0.80774 0.91562 0.72658 0.75577 0.74381 1.22406 0.97424 1.01010 1.08628 0.92504 1.79271 1.79583 1.80058 0.22763 0.22769 0.22746 0.80138 0.83773 0.89640 0.72508 0.80537 0.91077 1.13228 0.85937 0.94354 0.89007 1.01056 1.21381 1.23043 0.18095 0.37581 0.40735 1.13234 0.85932 0.94519 0.89425 1.13982 1.20839 1.09489 0.32239 0.40184 0.28479 1.13245 0.85922 0.97452 0.82868 1.15926 1.08013 1.17380 0.34452 0.25711 0.39516 1.17440 0.81411 0.75228 0.61017 0.70765 0.94503 0.94619 0.04546 0.15337 0.18379 1.17436 0.81397 0.77526 0.22785 0.85373 0.84650 0.86824 -0.17184 0.06022 0.07106 1.17439 0.81413 0.75179 0.61087 0.96464 0.84050 0.79754 0.18098 0.10171 0.09159 1.17429 0.81391 0.74294 0.67764 0.94188 0.84292 0.83675 0.09122 0.09580 0.12828 1.17428 0.81410 0.75012 0.50653 0.95833 0.85445 0.84365 0.14424 0.10073 0.14771 1.17433 0.81404 0.75024 0.49853 0.94188 0.85243 0.84296 0.15935 0.05288 0.10719 1.17434 0.81407 0.75006 0.52298 0.89685 0.88067 0.85489 -0.04813 0.19620 0.19673 1.17434 0.81402 0.75130 0.61095 0.87145 0.85594 0.88131 -0.02026 0.08177 0.13541 1.17456 0.81402 0.81149 0.19283 0.78341 0.87082 0.83207 0.10068 0.08951 0.09881 1.17440 0.81413 0.76446 0.46172 0.90745 0.86876 0.84798 0.10732 0.14086 0.10754 1.17447 0.81422 0.76669 0.58745 0.87430 0.88950 0.84437 0.14016 0.21749 0.17266 0.51008 0.24199 0.51131 0.25228 0.50762 0.23669 0.50771 0.22704 0.50909 0.20289 0.50890 0.21483 0.51329 0.23424 0.51019 0.23378 0.51629 0.24829 0.51115 0.23974 -2.7377 1.4017 1.4607 3.4049 -112.6877 -108.5296 -102.2162 -5.7649 -4.9465 2.2734 -4.8765 -0.7185 5.5950 -5.7649 -4.9465 2.2734 -190.5420 78.4419 51.2143 -77.2303 43.6624 30.2504 -98.0602 38.5761 23.9903 -20.8691 -6048.5752 -1248.5362 -1112.4999 -188.1151 224.3814 17.8351 -440.4453 417.8410 -434.3585 -1273.4803 -1077.8756 -381.0415 -102.8641 156.0479 -17.3069 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 0 251.02189999999985 AuxInfo=1/0/N:16,15,12,10,6,8,11,13,9,7,14,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClClOOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s1s7;s7;s9;s10;s2s11s12;s4s5;s14;s15;s6;s6;s8;s8;s10;s11;s12;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552645 0.000000 2.945191 6.039494 0.000000 5.474317 6.995375 3.098110 0.000000 7.105694 7.687613 4.328000 2.338615 0.000000 4.400129 6.982243 1.472665 2.525862 3.214918 0.000000 2.800664 4.648374 1.395611 3.425284 4.553667 2.492331 0.000000 5.146148 7.654451 2.488030 1.485861 2.757204 1.530945 3.385129 0.000000 1.812723 4.095278 2.390166 4.577640 5.930186 3.761739 1.421650 4.582711 0.000000 4.110056 4.112025 2.504012 3.379780 3.944491 2.977204 1.417565 3.734849 2.435576 0.000000 2.776826 2.790280 3.701024 5.458747 6.664707 4.958793 2.470287 5.730175 1.405594 2.831464 0.000000 4.625815 2.798008 3.774298 4.494508 4.965196 4.388273 2.461310 5.073772 2.813139 1.412177 2.455490 0.000000 4.085318 1.822478 4.217706 5.403314 6.235702 5.187961 2.825906 5.912518 2.418106 2.430636 1.408824 1.405435 0.000000 6.532420 7.111800 4.006697 1.404161 1.257552 3.204330 4.101937 2.454136 5.362886 3.564702 6.049472 4.518511 5.672762 0.000000 7.162915 6.870186 5.022961 2.364079 2.457912 4.508403 4.796630 3.744097 5.861403 4.058680 6.269675 4.613133 5.705453 1.483468 0.000000 8.344660 7.326387 6.168475 3.641286 2.951795 5.566907 5.841345 4.913203 6.914013 4.876978 7.168508 5.212259 6.390424 2.475860 1.358582 0.000000 4.683627 7.839045 2.045107 3.448662 3.949089 1.104484 3.280642 2.144336 4.387553 3.927446 5.669791 5.319103 6.034785 4.126551 5.506183 6.533326 0.000000 5.021617 6.723815 2.148901 2.800802 2.699345 1.102946 2.670396 2.196169 4.055429 2.645108 5.055717 4.002382 5.011302 2.981295 4.278130 5.134964 1.789702 0.000000 6.167815 8.578856 3.421678 2.123875 2.527337 2.160512 4.360762 1.106279 5.619885 4.562045 6.759390 5.904105 6.858383 2.618305 4.010833 5.010012 2.425025 2.555668 0.000000 4.840617 8.004573 2.654797 2.049229 3.787647 2.174558 3.679593 1.100594 4.630045 4.330306 5.854469 5.620969 6.254263 3.300139 4.391999 5.656718 2.532491 3.101750 1.816257 0.000000 4.988199 4.955427 2.799291 2.948803 2.957073 2.690059 2.188400 3.331965 3.437394 1.092859 3.924040 2.157445 3.411713 2.792297 3.449103 4.160222 3.670425 2.056938 3.958834 4.152170 0.000000 2.900449 2.931864 4.562142 6.414647 7.734962 5.908073 3.456952 6.660675 2.172124 3.924141 1.092698 3.448676 2.185707 7.077381 7.239557 8.145287 6.544703 6.081505 7.715334 6.670414 5.016736 0.000000 5.719103 2.934753 4.673566 4.917934 4.985369 5.052511 3.450075 5.645386 3.906437 2.177113 3.445386 1.093300 2.176312 4.631944 4.524811 4.839706 6.008158 4.487881 6.357706 6.310718 2.480177 4.352454 0.000000 6.818447 6.607704 5.044352 2.469919 3.373640 4.795372 4.742408 3.955099 5.607823 4.172278 5.955235 4.616740 5.496180 2.199717 1.094512 2.154955 5.822351 4.764335 4.420487 4.361562 3.830737 6.835231 4.652462 0.000000 8.969914 7.457961 7.016905 4.507501 4.045509 6.542869 6.565236 5.867763 7.508017 5.565120 7.604790 5.676060 6.748533 3.482469 2.143722 1.094721 7.542393 6.140220 6.024145 6.526665 4.972425 8.515681 5.205907 2.518462 0.000000 8.829813 7.817532 6.435070 4.059492 2.675812 5.648554 6.188194 5.112474 7.372178 5.157549 7.677373 5.564114 6.854628 2.701905 2.135670 1.096456 6.527489 5.060247 5.025858 5.986889 4.277519 8.702365 5.113652 3.123752 1.878598 0.000000 0.4850130 0.2641238 0.1842298 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= 187 187 187 189 189 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6782 LenP2D= 21804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1569.62802204451 -1569.61938917470 0.008632869809 -1569.79955565566 -0.180166480965 -1569.78103544653 0.018520209137 -1569.90597683800 -0.124941391471 -1569.91072457430 -0.004747736302 -1569.91155857689 -0.000834002595 -1569.91173749234 -0.000178915443 -1569.91174710807 -0.000009615732 -1569.91189860596 -0.000151497896 -1569.91189801987 0.000000586094 -1569.91189891322 -0.000000893353 -1569.91189903350 -0.000000120273 -1569.91189906707 -0.000000033571 -1569.91189907020 -0.000000003128 -1569.91189907036 -0.000000000162 -1569.91189907039 -0.000000000037 -1569.91189907038 0.000000000013 -1569.91189907 18 1.565333048268e+03 -6.200623096024e+03 1.817391263034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07710558e+00 5.51489640e-01 5.74669896e-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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011529365 -0.033998267 -0.031940670 0.035032453 0.028512735 0.016161644 -0.001011737 -0.008467981 -0.003327603 0.009918169 0.021936829 0.002136224 -0.046691071 -0.052946584 -0.006137065 0.000099972 -0.019152651 -0.011994323 0.007052842 -0.002477884 -0.005488525 -0.004089819 0.005368297 -0.008205065 -0.006595357 0.026431981 0.023715685 -0.008513135 -0.000729464 0.003661807 0.004913934 0.000530146 -0.000767384 -0.001104066 0.005378744 0.005188600 -0.019374433 -0.014654158 -0.008051169 0.030809328 0.041354129 0.009948022 0.014991370 0.000421455 -0.012781261 -0.020856993 0.001838053 0.019367978 -0.006070398 0.005830653 0.005173235 -0.002740460 0.001003502 0.001467780 0.002142710 -0.000843372 0.000911800 -0.000431290 -0.008524623 -0.000738823 0.000094104 0.000370669 -0.000609179 0.000604851 -0.000184608 -0.000146163 0.000288491 0.001432524 0.001186291 -0.000577326 0.000953783 0.001355612 0.002291816 0.007493149 0.004201239 -0.001713320 -0.006877058 -0.004288686 0.052946584 0.014953028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1569.93166945249 -1569.93172870661 -0.000059254122 -1569.93172876466 -0.000000058048 -1569.93180537378 -0.000076609121 -1569.93180507039 0.000000303392 -1569.93180562747 -0.000000557080 -1569.93180576848 -0.000000141012 -1569.93180579179 -0.000000023308 -1569.93180579204 -0.000000000246 -1569.93180579225 -0.000000000211 -1569.93180579225 -0.000000000004 -1569.93180579 11 1.564299837825e+03 -6.212910235705e+03 1.824231039592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707348 -100.707215 -18.823920 -18.811030 -18.776939 -10.045898 -9.991798 -9.979120 -9.977509 -9.976575 -9.973567 -9.940245 -9.936143 -9.934882 -9.931685 -9.930740 -9.186211 -9.186187 -7.012337 -7.012072 -6.998220 -6.998110 -6.997906 -6.997490 -1.024237 -0.989428 -0.946019 -0.826886 -0.792638 -0.758108 -0.745755 -0.722509 -0.691927 -0.671892 -0.632128 -0.586348 -0.566554 -0.546510 -0.515204 -0.496993 -0.476935 -0.459767 -0.450076 -0.444669 -0.432793 -0.422057 -0.406132 -0.403618 -0.399841 -0.391871 -0.379228 -0.372838 -0.358498 -0.354048 -0.349055 -0.328770 -0.318680 -0.301153 -0.299912 -0.281917 -0.274752 -0.270372 -0.267279 -0.265799 -0.247053 -0.236312 -0.203690 -0.108952 -0.060316 -0.045739 -0.037002 -0.001472 0.005302 0.027165 0.054941 0.074628 0.079877 0.094832 0.099510 0.103080 0.112480 0.124386 0.129879 0.136066 0.145690 0.158431 0.173024 0.186876 0.190660 0.196531 0.203307 0.224386 0.232572 0.235724 0.242738 0.257878 0.262105 0.270656 0.280899 0.288250 0.294909 0.302843 0.323908 0.326975 0.335032 0.339823 0.347487 0.350310 0.358716 0.364430 0.382468 0.387668 0.391139 0.394197 0.404032 0.409961 0.412256 0.418357 0.435042 0.457844 0.461676 0.485473 0.498400 0.504612 0.513314 0.527062 0.539183 0.572807 0.584357 0.594874 0.619369 0.633284 0.652794 0.664325 0.682724 0.698621 0.713158 0.721922 0.736044 0.756612 0.768209 0.797620 0.803852 0.824928 0.831440 0.860292 0.867298 0.885857 0.900886 0.917967 0.946280 0.967757 0.979931 0.999089 1.021761 1.024648 1.056004 1.083530 1.099918 1.117317 1.149580 1.162217 1.184752 1.217342 1.245497 1.292048 1.312090 1.340914 1.423262 1.699582 1.742601 1.783948 5.867381 5.878313 5.897599 5.903933 5.910088 5.915131 8.767203 8.855985 22.229743 22.294113 22.454410 22.484321 22.499692 22.556718 22.569818 22.621405 22.649515 22.666430 22.760009 41.506138 41.541295 41.546182 217.661092 217.766689 137.016903 137.016903 29.115451 29.115942 29.116973 15.957363 15.956543 15.958274 15.958157 15.955491 15.956564 15.955101 15.956683 15.954191 15.954972 15.954589 21.398225 21.398243 20.478821 20.478997 20.497760 20.497722 20.497589 20.498336 2.470866 2.534289 2.816916 1.868239 2.559802 2.358726 1.693306 1.737820 1.967950 2.077593 1.799389 1.588669 1.634498 1.800603 1.585752 1.496218 1.278981 1.426041 1.401884 1.582305 1.941247 1.416174 1.629447 1.650216 1.623510 1.533622 1.429092 1.338502 1.820745 1.428437 1.588588 1.706490 2.093295 1.984946 2.103327 2.140475 2.389073 1.399457 2.430790 2.133989 2.421991 1.646006 1.974861 1.761848 1.485675 1.770666 2.683848 2.718790 1.923862 2.318132 2.266864 1.560540 1.635920 1.431782 1.277761 1.349937 1.293030 1.726121 1.554504 1.507675 1.467490 1.351451 1.401848 1.272573 1.562079 1.539078 1.751914 1.489929 1.623576 1.366539 1.567714 1.469538 1.444162 1.366106 1.352607 2.012234 1.691432 1.453787 1.833601 1.659617 1.751963 1.639915 1.689746 1.797636 1.547519 2.074406 1.821436 2.198851 1.757116 2.108417 2.394982 2.230381 1.681961 2.103561 1.669222 1.987778 2.237684 1.828364 2.347790 2.556630 1.897377 2.283866 3.118827 2.394456 2.047818 2.778511 2.431564 2.296665 3.097204 3.140886 3.013897 3.144345 2.648992 2.670295 2.643523 2.787208 2.812118 2.946782 2.740385 2.788088 2.877893 2.879385 2.807705 2.796291 2.856786 2.760484 2.901293 3.062588 2.966139 2.993352 3.102337 2.932551 2.752018 3.100121 2.732699 3.224667 2.841381 2.745066 3.129905 2.728117 3.008518 3.094231 2.999339 2.865539 3.044310 5.094405 5.318373 5.425487 16.519357 16.517160 16.537333 16.560058 16.566352 16.525846 34.833073 34.893943 57.407898 57.405205 57.406971 57.390875 57.406405 57.406170 57.381152 57.395197 57.395489 57.396855 57.383850 105.847581 105.840722 105.841032 561.871933 561.987902 1.564299837825D+03 PT8988.500S Sun Jan 7 13:39:43 2018 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 Cl Cl O O O C C C C C C C C C C C H H H H H 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0.13028 0.53680 0.30437 -0.14633 0.10428 1.12578 0.79297 -0.27895 0.38716 1.82870 0.29863 -0.11466 1.54823 -0.23891 0.01340 0.57617 -0.54617 0.25579 -0.03477 -0.15381 0.07284 0.05337 -0.03089 -0.12606 -0.23875 -0.07183 0.16632 -0.43243 -0.07167 0.23487 -0.76041 0.23577 0.44895 -0.35670 0.23928 0.48658 0.09288 -0.21674 -0.01474 0.39281 -0.48655 -0.01637 0.05132 -0.02317 -0.31553 0.75574 -2.57551 0.65925 0.58201 0.73374 -0.05861 -1.08814 -2.26693 0.08654 0.07341 0.34431 0.15038 0.00241 0.00083 -0.00448 -0.00176 0.00569 0.00052 0.02006 -0.00586 0.00509 -0.06575 0.01786 -0.03677 0.01734 -0.01369 0.01314 0.01265 0.07749 0.00172 0.00175 0.03820 -0.00929 0.00846 0.00385 -0.00121 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74384 1.22401 0.97473 1.01007 1.09177 0.92385 1.80180 1.80170 1.78384 0.22732 0.22767 0.22884 0.91222 0.90703 0.68226 0.92741 0.94899 0.60386 0.74383 1.22402 0.97458 1.01040 1.08818 0.92837 1.79461 1.79654 1.79638 0.22802 0.22819 0.22784 0.81892 0.84002 0.84190 0.81094 0.86052 0.84217 1.13231 0.85937 0.94381 0.90013 1.04574 1.20874 1.18129 0.23201 0.37490 0.37472 1.13242 0.85924 0.95209 0.90863 1.22551 1.12333 1.06007 0.44071 0.33511 0.22269 1.13253 0.85915 0.97549 0.85624 1.04821 1.12506 1.20282 0.37335 0.27941 0.40089 1.17439 0.81416 0.74814 0.62415 0.71954 0.90681 0.96940 0.03786 0.14670 0.19396 1.17441 0.81401 0.77498 0.24976 0.85394 0.81188 0.87753 -0.15339 0.11277 -0.03333 1.17442 0.81414 0.75143 0.60473 0.94485 0.74467 0.89874 0.12396 0.07532 0.16261 1.17443 0.81394 0.73896 0.71883 0.90660 0.87403 0.77316 0.07188 0.20623 0.01033 1.17431 0.81415 0.75031 0.50783 0.92108 0.83389 0.88275 0.16444 0.21612 0.03325 1.17436 0.81407 0.75263 0.51211 0.92036 0.81927 0.88541 0.17396 0.15996 -0.01150 1.17437 0.81409 0.75210 0.53189 0.87228 0.81342 0.93236 0.00129 0.17490 0.17290 1.17446 0.81403 0.74658 0.65043 0.85370 0.81982 0.87079 0.01531 0.16727 -0.00493 1.17465 0.81400 0.81129 0.23333 0.73718 0.92019 0.78573 0.15710 0.05116 0.06586 1.17443 0.81414 0.76444 0.47798 0.80393 0.88829 0.91372 0.20481 0.09270 0.06005 1.17451 0.81424 0.76712 0.59880 0.73031 0.95758 0.89462 0.20817 0.20944 0.11664 0.51102 0.24687 0.51177 0.24029 0.50693 0.25949 0.51081 0.23724 0.51401 0.23771 0.50696 0.21199 0.51094 0.23041 0.50920 0.23040 0.51117 0.25482 0.50684 0.24534 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 Cl Cl O O O C C C C C C C C C C C H H H H H H H H H H -0.021214 -0.055408 -0.253028 -0.259816 -0.253153 -0.335097 0.517434 -0.294874 -0.288382 -0.298146 -0.200622 -0.239608 -0.107477 0.249513 -0.194490 -0.471422 0.242114 0.247942 0.233581 0.251956 0.248278 0.281048 0.258654 0.260393 0.234005 0.247820 0.00000 -1.23722763e+00 6.71440791e-02 2.27870073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1447 0.1707 0.5792 3.2022 -112.1539 -102.2123 -106.0500 -2.5548 0.8448 4.8711 -5.3485 4.5931 0.7554 -2.5548 0.8448 4.8711 -163.9170 21.1932 30.6284 -79.2965 23.2932 -13.9335 -86.1948 15.6314 3.1392 -34.7050 -4681.9066 -947.4032 -1684.1487 -170.5287 69.4063 -143.0481 -407.0689 122.7900 -416.9599 -937.7882 -1041.7449 -441.2281 -102.5602 42.5353 -57.2751 0 -1569.9318058 9.025E-9 1.726E-5 -3.9764776,3.4148519,0.5616257,-1.8994668,0.6281128,3.6215129 C01 [X(C11H10Cl2O3)] -1.2372276 0.0671441 0.2278701 @ 0.000002496 -0.000002313 0.000003246 -0.000006989 -0.000009595 -0.000008605 -0.000046469 -0.000023612 -0.000005560 -0.000032740 -0.000001492 0.000013200 -0.000005879 -0.000022188 0.000016699 -0.000042019 -0.000002200 0.000004664 -0.000006274 0.000006829 0.000039119 0.000056075 0.000021437 -0.000005877 0.000027482 0.000017503 0.000032066 -0.000005462 0.000008206 -0.000022832 -0.000000402 -0.000007039 -0.000022104 0.000021424 0.000001645 0.000001506 -0.000021903 -0.000013748 0.000004250 0.000016377 0.000041669 -0.000020314 -0.000012012 -0.000008932 0.000017622 0.000028603 0.000000133 -0.000012208 -0.000001301 -0.000016334 -0.000028743 0.000016877 0.000003220 0.000008502 0.000004323 -0.000005633 0.000014827 0.000016266 -0.000001994 -0.000014900 0.000005539 0.000015943 -0.000002663 -0.000004531 -0.000007551 0.000004700 -0.000002809 -0.000004287 -0.000001214 0.000000353 0.000004390 -0.000004413 -0.000002745 -0.000002143 -0.000005770 -0.000004279 0.000008084 -0.000005199 251.02189999999985 AuxInfo=1/0/N:16,15,12,10,6,8,11,13,9,7,14,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClClOOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s1s7;s7;s9;s10;s2s11s12;s4s5;s14;s15;s6;s6;s8;s8;s10;s11;s12;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000227709 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02189999999985 0 1 AuxInfo=1/0/N:16,15,12,10,6,8,11,13,9,7,14,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClClOOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s1s7;s7;s9;s10;s2s11s12;s4s5;s14;s15;s6;s6;s8;s8;s10;s11;s12;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21807.inp" -scrdir="/scratch/" chk=000227709-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 000227709 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000112 0.000042 0.090169 0.033458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.003934e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.4475953017 196 448 196 67 67 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 26 26 26 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 0 251.02189999999985 AuxInfo=1/0/N:16,15,12,10,6,8,11,13,9,7,14,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClClOOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s1s7;s7;s9;s10;s2s11s12;s4s5;s14;s15;s6;s6;s8;s8;s10;s11;s12;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552644 0.000000 2.945191 6.039494 0.000000 5.474317 6.995374 3.098109 0.000000 7.105694 7.687613 4.328000 2.338615 0.000000 4.400128 6.982242 1.472664 2.525862 3.214918 0.000000 2.800664 4.648374 1.395611 3.425284 4.553667 2.492330 0.000000 5.146148 7.654451 2.488030 1.485861 2.757204 1.530945 3.385128 0.000000 1.812722 4.095278 2.390167 4.577640 5.930187 3.761739 1.421651 4.582711 0.000000 4.110055 4.112025 2.504011 3.379779 3.944490 2.977203 1.417565 3.734848 2.435577 0.000000 2.776827 2.790279 3.701025 5.458747 6.664707 4.958793 2.470288 5.730175 1.405594 2.831464 0.000000 4.625815 2.798008 3.774298 4.494507 4.965196 4.388271 2.461310 5.073771 2.813139 1.412177 2.455490 0.000000 4.085318 1.822477 4.217706 5.403314 6.235701 5.187960 2.825906 5.912517 2.418107 2.430636 1.408824 1.405435 0.000000 6.532420 7.111799 4.006696 1.404161 1.257552 3.204330 4.101937 2.454137 5.362887 3.564702 6.049472 4.518511 5.672762 0.000000 7.162916 6.870185 5.022961 2.364080 2.457912 4.508403 4.796631 3.744097 5.861404 4.058681 6.269676 4.613133 5.705453 1.483467 0.000000 8.344660 7.326387 6.168475 3.641286 2.951794 5.566906 5.841345 4.913204 6.914014 4.876978 7.168508 5.212259 6.390424 2.475859 1.358582 0.000000 4.683626 7.839044 2.045106 3.448662 3.949089 1.104484 3.280641 2.144335 4.387553 3.927445 5.669791 5.319102 6.034784 4.126551 5.506183 6.533326 0.000000 5.021617 6.723814 2.148900 2.800803 2.699346 1.102946 2.670396 2.196170 4.055429 2.645107 5.055716 4.002381 5.011302 2.981295 4.278130 5.134964 1.789702 0.000000 6.167816 8.578856 3.421678 2.123876 2.527338 2.160512 4.360762 1.106280 5.619886 4.562045 6.759391 5.904105 6.858383 2.618306 4.010834 5.010013 2.425025 2.555669 0.000000 4.840617 8.004572 2.654797 2.049229 3.787647 2.174558 3.679593 1.100593 4.630046 4.330305 5.854469 5.620969 6.254263 3.300139 4.392000 5.656718 2.532491 3.101750 1.816257 0.000000 4.988199 4.955427 2.799291 2.948804 2.957073 2.690059 2.188400 3.331965 3.437394 1.092859 3.924040 2.157445 3.411713 2.792296 3.449103 4.160222 3.670425 2.056938 3.958834 4.152170 0.000000 2.900449 2.931863 4.562142 6.414647 7.734961 5.908072 3.456952 6.660674 2.172123 3.924141 1.092697 3.448676 2.185706 7.077380 7.239556 8.145287 6.544702 6.081504 7.715334 6.670414 5.016736 0.000000 5.719102 2.934753 4.673566 4.917934 4.985369 5.052510 3.450075 5.645386 3.906437 2.177113 3.445386 1.093300 2.176311 4.631944 4.524811 4.839706 6.008158 4.487880 6.357706 6.310718 2.480176 4.352454 0.000000 6.818447 6.607704 5.044353 2.469920 3.373639 4.795372 4.742408 3.955099 5.607824 4.172278 5.955235 4.616740 5.496180 2.199718 1.094512 2.154955 5.822351 4.764335 4.420487 4.361562 3.830737 6.835231 4.652462 0.000000 8.969914 7.457961 7.016905 4.507501 4.045509 6.542869 6.565236 5.867764 7.508018 5.565121 7.604790 5.676060 6.748533 3.482468 2.143722 1.094722 7.542393 6.140220 6.024145 6.526665 4.972425 8.515681 5.205907 2.518462 0.000000 8.829813 7.817532 6.435070 4.059492 2.675811 5.648553 6.188194 5.112474 7.372178 5.157549 7.677373 5.564114 6.854628 2.701904 2.135669 1.096455 6.527488 5.060247 5.025858 5.986889 4.277519 8.702364 5.113652 3.123752 1.878598 0.000000 C11H10Cl2O3 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 0 251.02189999999985 AuxInfo=1/0/N:16,15,12,10,6,8,11,13,9,7,14,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26ClClOOO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s1s7;s7;s9;s10;s2s11s12;s4s5;s14;s15;s6;s6;s8;s8;s10;s11;s12;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4850131 0.2641239 0.1842298 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= 7750 NPrTT= 38590 LenC2= 6782 LenP2D= 21804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1569.66644881909 -1569.61505103861 0.051397780479 -1569.79511618776 -0.180065149149 -1569.76690491952 0.028211268241 -1569.91767468651 -0.150769766990 -1569.93002942704 -0.012354740535 -1569.93122733728 -0.001197910238 -1569.93148661360 -0.000259276321 -1569.93150272535 -0.000016111750 -1569.93180029595 -0.000297570597 -1569.93179864666 0.000001649289 -1569.93180090158 -0.000002254917 -1569.93180085915 0.000000042429 -1569.93180097588 -0.000000116732 -1569.93180098695 -0.000000011068 -1569.93180098747 -0.000000000521 -1569.93180098753 -0.000000000057 -1569.93180098753 -0.000000000001 -1569.93180099 18 1.564299890243e+03 -6.212910398069e+03 1.824231111537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.07D-14 1.23D-09 XBig12= 3.99D+02 8.67D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 9.22D+01 1.82D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 9.52D-01 1.61D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 1.30D-03 4.17D-03. 66 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 1.91D-07 3.57D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 2.08D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 2.98D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.402 3.626 193.218 -22.053 5.878 88.106 258.826 3.786 375.755 -65.943 28.571 163.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1412.100S Sun Jan 7 13:45:47 2018 -100.70734 -100.70722 -18.82392 -18.81103 -18.77694 -10.04590 -9.99179 -9.97913 -9.97752 -9.97657 -9.97357 -9.94024 -9.93614 -9.93488 -9.93169 -9.93074 -9.18621 -9.18618 -7.01233 -7.01207 -6.99821 -6.99811 -6.99791 -6.99749 -1.02424 -0.98943 -0.94602 -0.82688 -0.79264 -0.75811 -0.74575 -0.72251 -0.69193 -0.67189 -0.63213 -0.58635 -0.56655 -0.54651 -0.51520 -0.49699 -0.47693 -0.45977 -0.45008 -0.44467 -0.43279 -0.42206 -0.40613 -0.40362 -0.39984 -0.39187 -0.37923 -0.37284 -0.35850 -0.35405 -0.34906 -0.32877 -0.31868 -0.30116 -0.29992 -0.28192 -0.27475 -0.27037 -0.26727 -0.26580 -0.24706 -0.23631 -0.20369 -0.10895 -0.06032 -0.04574 -0.03700 -0.00147 0.00531 0.02716 0.05493 0.07463 0.07987 0.09482 0.09951 0.10308 0.11248 0.12438 0.12988 0.13606 0.14569 0.15842 0.17302 0.18687 0.19067 0.19653 0.20332 0.22437 0.23256 0.23571 0.24275 0.25788 0.26212 0.27067 0.28091 0.28825 0.29488 0.30281 0.32392 0.32696 0.33501 0.33980 0.34747 0.35031 0.35874 0.36442 0.38247 0.38767 0.39118 0.39419 0.40402 0.40995 0.41226 0.41837 0.43502 0.45783 0.46169 0.48548 0.49839 0.50461 0.51330 0.52706 0.53917 0.57280 0.58436 0.59485 0.61936 0.63329 0.65278 0.66431 0.68270 0.69861 0.71316 0.72190 0.73604 0.75659 0.76821 0.79761 0.80387 0.82491 0.83144 0.86028 0.86729 0.88585 0.90089 0.91795 0.94630 0.96776 0.97993 0.99905 1.02179 1.02466 1.05599 1.08355 1.09991 1.11734 1.14957 1.16221 1.18476 1.21735 1.24551 1.29207 1.31208 1.34090 1.42326 1.69960 1.74259 1.78391 5.86736 5.87828 5.89762 5.90393 5.91009 5.91513 8.76721 8.85599 22.22975 22.29412 22.45440 22.48432 22.49969 22.55672 22.56981 22.62141 22.64952 22.66643 22.76001 41.50614 41.54130 41.54618 217.66109 217.76669 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 Cl Cl O O O C C C C C C C C C C C H H H H H H H H H H -0.021168 -0.055404 -0.253039 -0.259765 -0.253135 -0.335038 0.517614 -0.295110 -0.288501 -0.298219 -0.200574 -0.239664 -0.107515 0.249477 -0.194487 -0.471458 0.242117 0.247943 0.233650 0.252014 0.248304 0.281036 0.258677 0.260396 0.233997 0.247853 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 Cl Cl O O O C C C C C C C C C C C -0.021168 -0.055404 -0.253039 -0.259765 -0.253135 0.155023 0.517614 0.190554 -0.288501 -0.049915 0.080462 0.019012 -0.107515 0.249477 0.065909 0.010393 0.00000 -1.24075085e+00 2.11753056e-01 -5.28202626e-02 1.57401958e+02 3.62606750e+00 1.93217525e+02 -2.20526194e+01 5.87821110e+00 8.81060816e+01 -4.4619 0.0010 0.0011 0.0022 3.9120 4.4122 13.8954 28.5177 37.1890 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 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 13.8483 28.4861 37.1433 62.4092 74.9145 107.7727 130.6375 164.6219 175.0094 195.0934 208.5053 268.5408 301.2050 322.2404 336.9007 368.9236 391.5629 429.3736 436.6250 485.5946 518.0404 531.9439 545.1252 614.8199 639.6950 675.8486 698.1049 777.7954 779.5152 785.1383 799.0401 862.8850 863.2947 896.7185 927.7842 997.9394 998.6613 1004.2691 1026.1709 1039.2628 1063.6131 1085.0962 1098.3393 1129.4269 1151.5074 1218.4620 1245.2995 1253.7458 1276.9609 1290.0579 1355.0093 1359.5278 1367.6769 1388.3185 1411.2730 1429.1247 1461.1448 1476.5152 1570.7013 1593.6229 1618.7951 1639.7057 3018.7572 3031.4117 3092.5522 3105.4014 3121.8845 3161.2089 3163.3038 3180.2197 3182.8053 3221.9988 6.8913 6.3058 6.4006 6.0343 5.3041 6.2524 3.9387 5.9027 11.6385 4.8304 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