Gaussian 09 GINC-KIMIK2031 CBGUSER 000298945 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.0398999999998 0 1 AuxInfo=1/0/N:12,13,15,14,8,6,11,7,9,10,17,16,1,2,5,3,4/E:(1,2)(13,14)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCC3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s8;s3s7;s9;s6;s6;s10s11;s11;s4s5;s1s2s16;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s5;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24283.inp" -scrdir="/scratch/" chk=000298945.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 000298945 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 17 10 31 16 9 16 30 7 12 13 18 8 10 9 19 11 14 14 15 20 21 22 23 24 25 26 27 28 29 17 32 1.7521 1.7698 1.3754 1.0044 1.2114 1.4421 1.3938 1.0218 1.5142 1.5322 1.5316 1.1303 1.3962 1.409 1.4046 1.0967 1.4199 1.4022 1.3962 1.494 1.0959 1.0969 1.0952 1.0963 1.0948 1.0981 1.0891 1.1006 1.099 1.1004 1.544 1.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 16 7 7 7 12 12 13 6 6 8 7 7 9 5 5 8 3 3 7 9 9 14 6 6 6 20 20 21 6 6 6 23 23 24 10 10 11 11 11 11 27 27 28 4 4 5 1 1 1 2 2 16 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 31 16 30 30 12 13 18 13 18 18 8 10 10 9 19 19 8 11 11 7 14 14 14 15 15 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 27 28 29 28 29 29 5 17 17 2 16 32 16 32 32 110.8891 123.8986 115.2783 120.2012 110.8543 110.6851 108.0559 111.5881 107.7129 107.7822 121.74 120.5919 117.6673 120.9308 119.1876 119.8759 120.3213 118.9643 120.7023 122.7819 114.9206 122.2974 118.6696 121.8236 119.5068 111.453 111.6395 111.3423 107.1275 107.8989 107.1489 111.4477 111.5152 111.704 107.9447 106.7218 107.2586 119.7217 118.898 121.3787 112.0867 111.794 111.7503 106.3143 106.13 108.4352 124.8651 121.1992 113.7885 107.8895 109.0716 109.1937 110.6882 108.8543 111.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 16 16 30 30 9 9 30 30 12 12 13 13 18 18 7 7 7 13 13 13 18 18 18 7 7 7 12 12 12 18 18 18 6 6 10 10 6 6 8 8 7 7 19 19 5 5 8 8 3 3 7 7 9 9 15 15 9 9 9 14 14 14 4 4 4 5 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 10 10 9 9 9 9 16 16 16 16 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 7 14 8 11 8 11 4 17 4 17 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 19 9 19 3 14 3 14 5 11 5 11 14 15 14 15 11 26 11 26 10 26 10 26 27 28 29 27 28 29 1 2 32 1 2 32 -0.6663 179.2423 29.0479 -152.2083 -160.0059 18.7379 -6.8162 177.5676 -177.3398 7.044 62.1874 -118.133 -62.1934 117.4862 -179.9969 -0.3173 54.1786 -65.5777 174.7142 178.0442 58.2879 -61.4202 -63.846 176.3977 56.6896 -55.5449 -176.2544 63.7357 -179.5059 59.7846 -60.2253 62.4258 -58.2837 -178.2936 179.4195 0.2854 -0.269 -179.4032 0.757 -179.145 -179.5507 0.5474 178.1157 -0.6062 -2.7561 178.5221 -177.5292 2.4973 1.2097 -178.7638 -179.8459 -0.3015 0.0632 179.6075 -0.9328 179.5345 179.0414 -0.4914 172.892 -67.85 53.8995 -7.0813 112.1767 -126.0738 15.0573 133.611 -105.3424 -169.1474 -50.5937 70.4528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8621 LenP2D= 27407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00340 0.00347 0.00419 0.00579 0.00812 0.01421 0.01455 0.01535 0.01725 0.01872 0.01919 0.02011 0.02017 0.02059 0.02077 0.02102 0.02138 0.03545 0.03875 0.05083 0.05486 0.05489 0.05573 0.05588 0.05601 0.07021 0.07259 0.07425 0.09631 0.14234 0.15792 0.15977 0.15990 0.15997 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16054 0.16120 0.16122 0.16945 0.18343 0.18923 0.22428 0.23145 0.23723 0.23841 0.24202 0.24816 0.24998 0.25061 0.25154 0.25952 0.26974 0.27939 0.29245 0.29396 0.30576 0.31257 0.31718 0.33068 0.33591 0.33659 0.33683 0.33808 0.33927 0.34054 0.34117 0.34178 0.34244 0.34333 0.34898 0.35510 0.38616 0.40749 0.41190 0.43354 0.44089 0.44595 0.45344 0.45979 0.46963 0.47127 0.49606 0.50206 0.90554 RFO step: Lambda=-1.50208743D-07. 1 2 3 0.00096203 0.00000140 0.00000000 0.00000134 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.54791 3.56908 2.66133 1.87121 2.40020 2.69780 2.59572 1.93693 2.89713 2.93322 2.93435 2.10497 2.67150 2.68725 2.67216 2.06371 2.70402 2.67311 2.65712 2.87197 2.08746 2.08776 2.08928 2.08771 2.08939 2.08794 2.06798 2.08189 2.09455 2.09478 2.90030 2.07001 1.93042 2.24233 2.02389 2.01647 1.94885 1.94313 1.91343 1.93986 1.85492 1.85920 2.08833 2.14230 2.05255 2.12317 2.09392 2.06609 2.13047 2.05008 2.10263 2.16242 2.01091 2.10985 2.05563 2.12413 2.10342 1.94251 1.93421 1.92846 1.88128 1.89354 1.88190 1.94340 1.93077 1.93010 1.89349 1.88061 1.88354 2.12252 2.05900 2.10167 1.92920 1.95833 1.95754 1.86668 1.86662 1.88068 2.21713 2.04795 2.01758 1.91148 1.92197 1.85941 1.97646 1.86437 1.92576 0.00324 -3.13795 -0.02964 3.11464 -3.13556 0.00872 -0.01661 3.08891 3.08943 -0.08823 1.05291 -2.09332 -1.12661 2.01035 3.10384 -0.04239 0.99129 -1.10204 3.09624 -3.11056 1.07930 -1.00561 -1.09455 3.09531 1.01040 -1.00543 -3.11248 1.08492 3.09321 0.98616 -1.09963 1.07985 -1.02720 -3.11299 3.14095 -0.00562 0.00376 3.14038 0.00103 -3.14098 3.13808 -0.00393 -3.13929 -0.00047 0.00720 -3.13716 3.13624 -0.00464 -0.00271 3.13960 -3.14117 0.00120 0.00081 -3.14001 0.00254 -3.13985 -3.13976 0.00104 -3.13189 -1.04991 1.06993 0.01044 2.09241 -2.07093 1.68165 -2.45480 -0.36610 -1.42753 0.71921 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-0.00145 -0.00040 0.00088 -0.00020 -0.00005 0.00034 0.00016 -0.00021 0.00002 0.00014 -0.00012 -0.00013 -0.00003 -0.00004 0.00006 -0.00008 0.00000 -0.00002 0.00001 -0.00005 -0.00008 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00007 0.00000 0.00009 0.00005 0.00008 -0.00014 -0.00010 -0.00007 0.00007 0.00001 0.00006 0.00004 -0.00007 0.00002 0.00005 -0.00005 -0.00009 0.00013 -0.00007 0.00000 0.00007 0.00013 -0.00007 -0.00006 -0.00003 0.00000 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00004 0.00002 0.00005 0.00003 -0.00002 -0.00003 -0.00005 0.00003 -0.00004 0.00002 0.00004 -0.00005 0.00003 0.00003 0.00009 -0.00012 0.00022 -0.00040 0.00017 -0.00015 0.00007 0.00033 -0.00018 -0.00018 0.00013 0.00025 -0.00010 0.00005 0.00026 0.00018 0.00038 -0.00015 -0.00029 -0.00027 -0.00041 0.00007 0.00006 0.00018 0.00017 0.00013 0.00012 -0.00007 -0.00007 -0.00005 -0.00022 -0.00022 -0.00020 -0.00013 -0.00013 -0.00011 -0.00021 -0.00023 -0.00021 -0.00004 -0.00006 -0.00005 -0.00014 -0.00016 -0.00014 -0.00020 0.00008 -0.00019 0.00009 0.00004 0.00041 0.00003 0.00040 -0.00002 -0.00023 -0.00030 -0.00051 0.00025 0.00015 0.00045 0.00035 0.00016 -0.00006 -0.00018 -0.00040 -0.00024 -0.00002 -0.00015 0.00007 -0.00319 -0.00316 -0.00334 -0.00329 -0.00326 -0.00344 -0.00043 -0.00069 -0.00096 -0.00031 -0.00058 -0.00084 3.54751 3.56996 2.66113 1.87116 2.40054 2.69796 2.59551 1.93695 2.89727 2.93310 2.93422 2.10494 2.67146 2.68731 2.67208 2.06371 2.70400 2.67312 2.65708 2.87190 2.08747 2.08778 2.08929 2.08771 2.08941 2.08795 2.06800 2.08188 2.09459 2.09475 2.90036 2.07001 1.93051 2.24238 2.02397 2.01633 1.94875 1.94307 1.91349 1.93988 1.85498 1.85924 2.08826 2.14233 2.05259 2.12312 2.09383 2.06622 2.13041 2.05007 2.10270 2.16255 2.01085 2.10979 2.05561 2.12412 2.10345 1.94254 1.93423 1.92850 1.88125 1.89352 1.88186 1.94342 1.93081 1.93013 1.89347 1.88059 1.88349 2.12255 2.05896 2.10168 1.92923 1.95828 1.95756 1.86671 1.86670 1.88055 2.21735 2.04756 2.01775 1.91133 1.92204 1.85974 1.97628 1.86419 1.92589 0.00349 -3.13805 -0.02959 3.11490 -3.13539 0.00910 -0.01676 3.08861 3.08916 -0.08864 1.05298 -2.09325 -1.12643 2.01052 3.10396 -0.04227 0.99122 -1.10211 3.09619 -3.11078 1.07908 -1.00581 -1.09468 3.09518 1.01029 -1.00564 -3.11271 1.08470 3.09317 0.98610 -1.09967 1.07971 -1.02735 -3.11313 3.14076 -0.00553 0.00357 3.14047 0.00107 -3.14057 3.13811 -0.00354 -3.13931 -0.00070 0.00690 -3.13767 3.13648 -0.00449 -0.00226 3.13994 -3.14101 0.00114 0.00063 -3.14040 0.00229 -3.13987 -3.13990 0.00111 -3.13507 -1.05307 1.06659 0.00715 2.08916 -2.07437 1.68122 -2.45550 -0.36705 -1.42784 0.71863 2.80707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000022 0.006790 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.221219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 17 10 31 16 9 16 30 7 12 13 18 8 10 9 19 11 14 14 15 20 21 22 23 24 25 26 27 28 29 17 32 1.8775 1.8887 1.4083 0.9902 1.2701 1.4276 1.3736 1.025 1.5331 1.5522 1.5528 1.1139 1.4137 1.422 1.414 1.0921 1.4309 1.4146 1.4061 1.5198 1.1046 1.1048 1.1056 1.1048 1.1057 1.1049 1.0943 1.1017 1.1084 1.1085 1.5348 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 9 9 16 7 7 7 12 12 13 6 6 8 7 7 9 5 5 8 3 3 7 9 9 14 6 6 6 20 20 21 6 6 6 23 23 24 10 10 11 11 11 11 27 27 28 4 4 5 1 1 1 2 2 16 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 31 16 30 30 12 13 18 13 18 18 8 10 10 9 19 19 8 11 11 7 14 14 14 15 15 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 27 28 29 28 29 29 5 17 17 2 16 32 16 32 32 110.6052 128.4758 115.9605 115.5353 111.6609 111.3332 109.6312 111.146 106.2792 106.5245 119.6524 122.7449 117.6022 121.6487 119.9727 118.378 122.067 117.4607 120.4721 123.8973 115.2169 120.8858 117.7791 121.7035 120.5174 111.2975 110.822 110.4927 107.7892 108.492 107.8249 111.3487 110.6248 110.5866 108.4892 107.7512 107.9188 121.6115 117.9718 120.4166 110.5347 112.2041 112.1587 106.9531 106.9494 107.755 127.032 117.3392 115.5986 109.5195 110.1209 106.5362 113.2428 106.8206 110.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 31 31 16 16 30 30 9 9 30 30 12 12 13 13 18 18 7 7 7 13 13 13 18 18 18 7 7 7 12 12 12 18 18 18 6 6 10 10 6 6 8 8 7 7 19 19 5 5 8 8 3 3 7 7 9 9 15 15 9 9 9 14 14 14 4 4 4 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 10 10 9 9 9 9 16 16 16 16 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 7 14 8 11 8 11 4 17 4 17 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 19 9 19 3 14 3 14 5 11 5 11 14 15 14 15 11 26 11 26 10 26 10 26 27 28 29 27 28 29 1 2 32 1 2 0.1856 -179.7915 -1.6985 178.4556 -179.6546 0.4996 -0.9519 176.9814 177.0115 -5.0553 60.3273 -119.9382 -64.5499 115.1846 177.8369 -2.4287 56.7968 -63.1422 177.4017 -178.2219 61.8392 -57.617 -62.713 177.3481 57.8919 -57.6068 -178.3317 62.1611 177.228 56.5031 -63.0041 61.871 -58.854 -178.3611 179.9634 -0.3217 0.2154 179.9303 0.0591 -179.965 179.7988 -0.2253 -179.868 -0.0267 0.4128 -179.7459 179.6933 -0.2659 -0.1552 179.8856 -179.9757 0.0688 0.0465 -179.9091 0.1453 -179.9002 -179.895 0.0596 -179.4438 -60.1553 61.3023 0.5981 119.8865 -118.6558 96.3513 -140.6498 -20.9758 -81.7915 41.2075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0398999999998 AuxInfo=1/0/N:12,13,15,14,8,6,11,7,9,10,17,16,1,2,5,3,4/E:(1,2)(13,14)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCC3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s8;s3s7;s9;s6;s6;s10s11;s11;s4s5;s1s2s16;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s5;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847294 0.000000 9.097835 8.389987 0.000000 2.834044 3.742147 6.415846 0.000000 3.961411 3.024495 5.586678 2.310998 0.000000 7.639805 7.869578 2.928064 4.810001 5.011687 0.000000 6.886872 6.669051 2.444495 4.112370 3.753385 1.514215 0.000000 5.534536 5.374814 3.684713 2.818363 2.469318 2.542948 1.396200 0.000000 5.178118 4.354438 4.145622 2.900611 1.442076 3.835156 2.436835 1.404568 0.000000 7.756878 7.047659 1.375379 5.121210 4.214373 2.539643 1.409016 2.400344 2.772751 0.000000 6.321532 4.954762 3.633233 4.247235 2.465511 4.361180 2.847296 2.454657 1.419871 2.420017 0.000000 7.785533 8.260087 3.992768 5.078251 5.383507 1.532190 2.508447 3.111400 4.417245 3.587372 5.128797 0.000000 7.343093 7.939145 3.992015 4.598303 5.393145 1.531630 2.505429 3.107778 4.406274 3.579704 5.106155 2.533846 0.000000 7.530585 6.327421 2.341557 5.191249 3.735507 3.843327 2.462235 2.807007 2.422283 1.402154 1.396171 4.777083 4.760500 0.000000 6.533345 4.548547 4.836738 5.020665 2.906559 5.854810 4.341161 3.832756 2.546628 3.785836 1.494024 6.584982 6.550585 2.497226 0.000000 2.687355 2.728868 6.498456 1.211446 1.393793 5.358869 4.371018 2.988679 2.502848 5.135713 3.724942 5.635063 5.409791 4.895194 4.209613 0.000000 1.752137 1.769757 7.951605 2.406129 2.462260 6.879469 5.886103 4.497899 3.842563 6.578441 4.878676 7.044800 6.907519 6.174421 4.974634 1.544012 0.000000 8.710732 8.774514 2.394427 5.876995 5.885345 1.130288 2.152055 3.445534 4.588568 2.585327 4.818385 2.163090 2.163527 3.987177 6.278063 6.364582 7.894235 0.000000 4.960701 5.356369 4.589408 2.177283 2.695454 2.747526 2.155335 1.096668 2.170266 3.398084 3.446120 2.985504 2.978348 3.903580 4.714516 2.697978 4.175775 3.826315 0.000000 8.209730 8.426329 3.846080 5.568063 5.468449 2.185567 2.732065 3.365928 4.471986 3.513981 5.012356 1.095858 3.493518 4.596744 6.400779 5.924323 7.279019 2.532904 3.448205 0.000000 6.919374 7.637162 4.774107 4.334313 4.908925 2.188684 2.824552 2.909354 4.199602 4.097139 5.167689 1.096902 2.791489 5.111508 6.567024 4.955511 6.280377 3.096960 2.432505 1.764116 0.000000 8.582908 9.255124 4.637467 5.919197 6.432314 2.183713 3.466663 4.146622 5.485315 4.468886 6.183503 1.095235 2.810797 5.742467 7.651603 6.585476 7.976471 2.483486 3.926085 1.771495 1.763858 0.000000 7.503813 7.905429 3.842618 4.825281 5.508098 2.185307 2.738637 3.379625 4.474235 3.507617 4.989905 3.494178 1.096256 4.578500 6.358122 5.577799 7.075261 2.524000 3.458189 4.343528 3.802072 3.818607 0.000000 8.148759 8.947206 4.652333 5.479326 6.432345 2.185011 3.466185 4.137862 5.472164 4.471459 6.166038 2.800174 1.094755 5.735723 7.623007 6.372503 7.835839 2.496773 3.907331 3.816869 3.141875 2.633196 1.771944 0.000000 6.387361 7.255515 4.761024 3.725988 4.897976 2.189888 2.807525 2.886907 4.165161 4.073332 5.120580 2.807903 1.098081 5.073954 6.505922 4.670618 6.103231 3.099367 2.410314 3.807745 2.618272 3.184994 1.760759 1.765666 0.000000 8.452211 7.004649 2.525172 6.222089 4.632668 4.690868 3.433455 3.895487 3.424413 2.151338 2.172346 5.649659 5.630376 1.089143 2.724439 5.853824 7.047518 4.625717 4.992073 5.380367 6.086535 6.558201 5.354097 6.551698 6.046528 0.000000 7.579843 5.491172 4.800245 6.039629 3.992017 6.336124 4.855364 4.615174 3.463365 4.004332 2.163355 7.167143 7.084858 2.606485 1.100635 5.281391 6.046907 6.583538 5.585705 6.926948 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212 213 214 215 216 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97428 1.01115 1.09266 0.90489 1.79711 1.79207 1.79912 0.22747 0.22798 0.22731 0.85573 0.79003 0.88124 0.80799 0.67382 0.84301 0.74384 1.22402 0.97415 1.01160 1.08724 0.91370 1.80162 1.78765 1.79916 0.22737 0.22840 0.22737 0.90929 0.73292 0.88092 0.93695 0.59079 0.85229 1.13227 0.85946 0.94694 0.89152 1.02475 1.13454 1.30797 0.25050 0.33153 0.52048 1.13245 0.85922 0.97412 0.83841 1.29898 1.08728 1.02563 0.39428 0.22894 0.34667 1.15914 0.83113 0.81999 0.75926 0.96800 1.00899 1.14052 0.16035 0.17391 0.45587 1.17430 0.81406 0.72122 0.60357 0.87801 0.87224 0.87571 0.14242 0.05562 0.04897 1.17428 0.81390 0.74458 0.39155 0.91973 0.89538 0.81313 -0.22616 -0.21996 0.23857 1.17429 0.81388 0.74707 0.57022 0.92964 0.94354 0.77451 0.11701 0.21928 0.23679 1.17430 0.81394 0.75225 0.36671 0.78908 0.95338 0.85392 -0.06753 -0.12712 0.19421 1.17439 0.81382 0.77121 0.34849 0.76685 0.97212 0.81951 0.03490 0.06561 0.19747 1.17432 0.81393 0.75227 0.38080 0.92485 0.89647 0.78729 -0.10583 -0.18219 0.20714 1.17423 0.81430 0.72787 0.68193 0.92964 0.91416 0.87640 0.22355 0.21064 0.14483 1.17423 0.81431 0.72743 0.68403 0.92801 0.90135 0.89180 0.21325 0.18764 0.17140 1.17429 0.81400 0.74665 0.55066 0.92229 0.92474 0.80546 0.13028 0.24392 0.25782 1.17415 0.81429 0.72165 0.73323 0.93223 0.89560 0.92537 0.26577 0.18245 0.21485 1.17443 0.81417 0.78675 0.17890 0.88990 0.85716 0.77561 -0.04223 0.09023 0.12948 1.17439 0.81385 0.71305 0.98239 0.89448 0.76256 0.94456 0.16110 0.09306 0.29602 0.51953 0.34933 0.50724 0.20637 0.51406 0.25527 0.51350 0.26076 0.51498 0.26510 0.51365 0.25447 0.51519 0.26796 0.51211 0.25275 0.51426 0.22361 0.51137 0.23824 0.51213 0.26133 0.50931 0.24878 0.49225 0.18073 0.47748 0.18970 0.49682 0.17120 1.4802 -1.1671 2.2523 2.9370 -117.6235 -110.1266 -115.9995 14.0615 -7.1087 0.9466 -3.0403 4.4566 -1.4163 14.0615 -7.1087 0.9466 226.4447 -5.7464 58.9013 69.4630 35.2895 45.2566 49.6545 7.3606 19.3477 -1.4166 -6371.4601 -1989.1033 -379.8811 -56.3413 -278.0821 -189.9580 -25.3386 -198.1792 -43.9513 -1412.3642 -1090.7477 -414.9722 -24.1805 -67.9250 -61.1112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0398999999998 AuxInfo=1/0/N:12,13,15,14,8,6,11,7,9,10,17,16,1,2,5,3,4/E:(1,2)(13,14)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCC3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s8;s3s7;s9;s6;s6;s10s11;s11;s4s5;s1s2s16;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s5;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075970 0.000000 8.711604 8.546075 0.000000 3.529898 3.938509 6.681718 0.000000 3.422629 3.093370 5.645482 2.366743 0.000000 7.719392 7.966759 3.039097 4.902435 5.033402 0.000000 6.738392 6.786297 2.497862 4.277827 3.783357 1.533096 0.000000 5.405164 5.470680 3.749475 2.932774 2.486185 2.548223 1.413696 0.000000 4.678701 4.437264 4.219627 3.028614 1.427614 3.863146 2.468985 1.414046 0.000000 7.343219 7.175085 1.408315 5.339470 4.242352 2.594415 1.422029 2.425610 2.815099 0.000000 5.543708 5.040581 3.698613 4.434237 2.443275 4.414417 2.881621 2.469655 1.430907 2.462339 0.000000 8.085520 8.017910 4.150242 4.833612 5.400078 1.552194 2.552728 3.115472 4.437063 3.674314 5.182534 0.000000 7.536128 8.367304 4.084673 4.949128 5.435047 1.552794 2.548259 3.146367 4.456842 3.635321 5.176059 2.561140 0.000000 6.826216 6.421515 2.383650 5.392258 3.719771 3.890000 2.467442 2.803439 2.428991 1.414550 1.406088 4.843295 4.812019 0.000000 5.465076 4.620985 4.920169 5.216186 2.888045 5.934194 4.401340 3.871912 2.577385 3.852527 1.519783 6.655392 6.649462 2.541083 0.000000 2.804085 2.865384 6.627172 1.270132 1.373597 5.410061 4.448205 3.035654 2.522898 5.224987 3.762192 5.533483 5.603078 4.943854 4.242518 0.000000 1.877471 1.888677 8.049273 2.399848 2.462519 6.941335 5.958637 4.551436 3.848358 6.641053 4.869416 7.023993 7.061461 6.180258 4.933991 1.534770 0.000000 8.713610 8.891530 2.562057 5.992199 5.925385 1.113903 2.176841 3.461394 4.644650 2.680953 4.917280 2.149284 2.153107 4.091830 6.409916 6.430087 7.962548 0.000000 5.140411 5.426881 4.660109 2.183516 2.702530 2.745084 2.175713 1.092068 2.158714 3.423744 3.447158 2.959134 3.026628 3.895206 4.734496 2.715590 4.231896 3.819045 0.000000 8.486891 8.019747 4.013228 5.244809 5.538216 2.207952 2.798246 3.409733 4.537903 3.625571 5.106546 1.104636 3.529063 4.699213 6.510452 5.799156 7.263555 2.515297 3.456826 0.000000 7.323948 7.295116 4.895513 3.932775 4.870630 2.202051 2.840980 2.870011 4.159029 4.142740 5.157519 1.104797 2.833290 5.119105 6.566207 4.769125 6.202052 3.083881 2.365697 1.785077 0.000000 8.958972 9.023052 4.821074 5.660259 6.440294 2.198460 3.510922 4.145880 5.504195 4.570109 6.248121 1.105597 2.794715 5.828407 7.735194 6.477602 7.943211 2.471419 3.887986 1.793678 1.786259 0.000000 7.589309 8.625858 3.896165 5.441487 5.612633 2.209229 2.799529 3.471335 4.585610 3.563587 5.108029 3.529175 1.104766 4.652882 6.513425 5.928876 7.342409 2.514784 3.569112 4.386488 3.856991 3.803755 0.000000 8.454856 9.327169 4.775651 5.746878 6.463507 2.200718 3.509168 4.165007 5.517060 4.545036 6.243740 2.788202 1.105656 5.807351 7.730996 6.527372 7.965755 2.484257 3.930624 3.803989 3.154446 2.565272 1.793800 0.000000 6.674415 7.678620 4.826458 4.071096 4.895133 2.199655 2.823959 2.890014 4.164078 4.092566 5.132756 2.839442 1.104889 5.071429 6.541291 4.840496 6.234265 3.085057 2.441987 3.856317 2.664636 3.178862 1.784825 1.787448 0.000000 7.617516 7.095355 2.546487 6.440429 4.613852 4.749653 3.441838 3.897227 3.432790 2.156531 2.175475 5.733357 5.689495 1.094327 2.756221 5.904765 7.044065 4.752608 4.989167 5.497099 6.109796 6.669957 5.425779 6.639330 6.050156 0.000000 6.484211 5.599417 4.845536 6.273424 3.973144 6.402396 4.890890 4.637128 3.481992 4.039830 2.167508 7.209255 7.193175 2.626414 1.101691 5.335661 6.024031 6.708926 5.594877 6.985902 7.263063 8.263771 6.969177 8.252969 7.227663 2.377665 0.000000 5.437985 3.975727 5.617234 5.181319 2.893875 6.435336 4.930559 4.253350 2.920817 4.515428 2.193500 6.927791 7.250354 3.285686 1.108389 4.132439 4.643513 6.971509 4.998956 6.677663 6.742502 8.030395 7.253960 8.310498 7.068531 3.531281 1.776054 0.000000 4.806538 4.406723 5.608571 5.220870 2.904803 6.436619 4.931779 4.258679 2.927638 4.510496 2.193030 7.247201 6.922886 3.278187 1.108512 4.157475 4.635968 6.980772 5.008262 7.241468 7.075103 8.308486 6.690665 8.026375 6.709804 3.518757 1.776111 1.790720 0.000000 3.327357 2.578554 6.126862 3.227196 1.024980 5.910442 4.558214 3.375656 2.090399 4.765789 2.559948 6.326319 6.355932 3.958266 2.412537 2.037439 2.522715 6.731949 3.712815 6.378694 5.843877 7.388457 6.445110 7.408772 5.860522 4.676147 3.506613 2.253870 2.270876 0.000000 9.130860 9.090540 0.990201 6.838241 6.128071 2.555437 2.562438 3.956266 4.710571 1.986299 4.438270 3.647914 3.579496 3.230497 5.764603 6.963224 8.444682 1.793702 4.704059 3.601138 4.529711 4.140753 3.477491 4.092933 4.464709 3.522216 5.778485 6.429058 6.422953 6.726771 0.000000 2.428066 2.442206 8.787382 2.531364 3.359876 7.377700 6.561807 5.152469 4.663868 7.386927 5.794943 7.269221 7.443814 7.055127 5.955429 2.173484 1.095404 8.442657 4.636064 7.534921 6.340299 8.108958 7.837746 8.253627 6.538409 7.965634 7.048362 5.605126 5.716375 3.548624 9.099804 0.000000 0.6085041 0.1893728 0.1625163 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8619 LenP2D= 27283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.18203604759 -1589.90605070989 0.275985337695 -1590.29451049455 -0.388459784655 -1590.45434853056 -0.159838036012 -1590.53869797644 -0.084349445875 -1590.54968363634 -0.010985659907 -1590.55102170284 -0.001338066500 -1590.55145707947 -0.000435376627 -1590.55147775092 -0.000020671447 -1590.55167856658 -0.000200815667 -1590.55167772713 0.000000839450 -1590.55167913932 -0.000001412192 -1590.55167919333 -0.000000054006 -1590.55167928725 -0.000000093918 -1590.55167929310 -0.000000005849 -1590.55167929356 -0.000000000461 -1590.55167929356 -0.000000000005 -1590.55167929359 -0.000000000024 -1590.55167929 18 1.585635601473e+03 -6.631286037304e+03 2.014390563514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.82338451e-01 -4.59185500e-01 8.86108983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026415072 0.038254507 -0.011695693 -0.011057020 -0.049813889 -0.012963571 0.030316703 0.006342462 -0.002228521 0.022013968 0.063459403 -0.022894238 0.007279782 0.000111608 -0.004490328 0.005200802 -0.003006171 -0.000490336 0.004390239 -0.002779944 -0.001434926 -0.005482391 0.009525467 0.002914722 -0.010694497 0.002546035 0.003254385 -0.003540664 -0.003062143 0.000452491 -0.000488638 -0.000584474 0.000529246 0.002752556 0.002436842 0.005607114 0.000265050 0.003345969 -0.006080801 -0.001389914 0.002661592 0.000324243 -0.005100140 -0.010125220 -0.003287329 -0.010052142 -0.060520996 0.028266780 0.018232569 0.006843947 0.032870560 -0.007940729 0.008083807 0.001549146 0.001345976 -0.004756204 -0.000307950 0.001789428 -0.003876334 0.004303113 -0.005568227 0.000765432 -0.001048575 0.004214738 0.005824632 -0.000224993 0.001149221 -0.002884287 -0.004886148 0.004517497 0.006003856 0.000614653 -0.004506379 0.000131318 0.002154079 0.001294389 -0.002244882 -0.000621717 0.002483838 0.000486457 0.000560886 -0.004697066 -0.002589085 0.004950709 -0.004870553 0.000198844 -0.001592653 -0.004308843 0.001015871 -0.002276764 -0.003713100 -0.011456217 -0.000679534 0.002578620 -0.000338202 -0.011148047 0.063459403 0.013898023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1590.58035584136 -1590.58040951491 -0.000053673544 -1590.58040855631 0.000000958591 -1590.58046179198 -0.000053235665 -1590.58045970309 0.000002088887 -1590.58046237261 -0.000002669516 -1590.58046237346 -0.000000000854 -1590.58046239617 -0.000000022706 -1590.58046239630 -0.000000000136 -1590.58046239642 -0.000000000115 -1590.58046239638 0.000000000033 -1590.58046240 11 1.584704120292e+03 -6.588787017894e+03 1.993556437998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725300 -100.719722 -18.795358 -18.765992 -14.063879 -10.034426 -10.034013 -9.970293 -9.957951 -9.930460 -9.927508 -9.920274 -9.911343 -9.908794 -9.907538 -9.891197 -9.890984 -9.203919 -9.198232 -7.029736 -7.024573 -7.016049 -7.015880 -7.010333 -7.009712 -0.977905 -0.973147 -0.887489 -0.826900 -0.787296 -0.760745 -0.744350 -0.698844 -0.692501 -0.648470 -0.632175 -0.621554 -0.593008 -0.572177 -0.538990 -0.529156 -0.502776 -0.478562 -0.458627 -0.438851 -0.434656 -0.422266 -0.398887 -0.398302 -0.396140 -0.395356 -0.377811 -0.375700 -0.373881 -0.371598 -0.348153 -0.346472 -0.342191 -0.341193 -0.317826 -0.311653 -0.307785 -0.303209 -0.298783 -0.294594 -0.293105 -0.282976 -0.276370 -0.258097 -0.230907 -0.224551 -0.188725 -0.093254 -0.076349 -0.043570 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3.496220 3.425972 4.975408 5.042866 16.521630 16.521768 16.553677 16.522650 16.520590 16.576666 34.768627 34.761500 57.409245 57.408810 57.388062 57.406938 57.409503 57.397236 57.400336 57.399420 57.385781 57.392877 57.401205 57.386622 80.072133 105.845588 105.844868 561.711795 561.766004 1.584704120292D+03 PT3540.700S 2018-04-20T16:11:41.000+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 30 31 32 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.126303 0.070733 -0.399964 -0.185988 -0.477156 -0.186102 0.455012 -0.526225 0.296863 0.035619 0.350954 -0.697559 -0.693445 -0.570107 -0.859593 0.345603 -0.835444 0.131142 0.286386 0.230664 0.225731 0.219912 0.231871 0.216851 0.235142 0.262124 0.250392 0.226542 0.241914 0.327022 0.332823 0.331980 0.00000 -10.03443 -10.03401 -9.97029 -9.95795 -9.93046 -9.92751 -9.92027 -9.91134 -9.90879 -9.90754 -9.89120 -9.89098 -9.20392 -9.19823 -7.02974 -7.02457 -7.01605 -7.01588 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74386 1.22398 0.97461 1.01158 1.09140 0.92069 1.80091 1.80267 1.78309 0.22778 0.22739 0.22925 0.89632 0.92170 0.66887 0.93517 0.94912 0.56096 0.74386 1.22399 0.97456 1.01161 1.08866 0.92291 1.80175 1.78709 1.79798 0.22767 0.22887 0.22793 0.90694 0.72032 0.85988 0.96387 0.65464 0.86250 1.13231 0.85943 0.94886 0.89787 1.00506 1.13885 1.31007 0.25701 0.33332 0.52516 1.13255 0.85915 0.97640 0.86754 1.28936 1.04387 1.03394 0.42365 0.23283 0.38221 1.15912 0.83112 0.82417 0.74354 0.98226 1.00556 1.13902 0.13158 0.14175 0.45789 1.17433 0.81407 0.72028 0.61816 0.88763 0.85851 0.86590 0.16006 0.06734 0.05226 1.17433 0.81393 0.74436 0.41869 0.91020 0.88941 0.80197 -0.26343 -0.23426 0.23074 1.17430 0.81389 0.74554 0.58811 0.92305 0.94045 0.77589 0.11875 0.22645 0.23945 1.17431 0.81394 0.75403 0.36748 0.79123 0.95212 0.84809 -0.07372 -0.14558 0.20183 1.17444 0.81386 0.76742 0.38853 0.75501 0.95948 0.81702 0.03276 0.09567 0.20206 1.17436 0.81394 0.74995 0.41300 0.91675 0.88505 0.78746 -0.07434 -0.17613 0.21076 1.17427 0.81433 0.72638 0.69348 0.92583 0.90705 0.86764 0.22295 0.20700 0.14440 1.17427 0.81433 0.72654 0.69195 0.92410 0.89136 0.88433 0.22120 0.18278 0.16953 1.17432 0.81402 0.74714 0.55763 0.91708 0.92212 0.79831 0.11850 0.23692 0.25784 1.17418 0.81430 0.72001 0.74684 0.92501 0.88825 0.92280 0.25775 0.18683 0.21131 1.17447 0.81423 0.78636 0.20147 0.87757 0.85076 0.77661 -0.04411 0.05574 0.16310 1.17474 0.81365 0.72891 1.00806 0.91120 0.80878 0.74867 0.18094 0.21636 0.14065 0.52173 0.32357 0.50678 0.18970 0.51052 0.26315 0.51035 0.25958 0.51089 0.27532 0.51062 0.26373 0.51086 0.27517 0.51025 0.25892 0.51205 0.23232 0.51019 0.23918 0.50701 0.25846 0.50691 0.25847 0.48892 0.16186 0.48365 0.17455 0.50208 0.13917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.030631 -0.005028 -0.407952 -0.241492 -0.416008 -0.218552 0.514062 -0.545878 0.316255 -0.006248 0.299193 -0.683320 -0.680393 -0.543890 -0.847281 0.343812 -0.731969 0.154703 0.303522 0.226333 0.230069 0.213787 0.225652 0.213971 0.230830 0.255634 0.250629 0.234534 0.234625 0.349221 0.341792 0.358754 0.00000 7.53742194e-01 -2.40627331e-01 1.01912659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9158 -0.6116 0.2590 2.0277 -115.7927 -110.4042 -118.4401 10.2196 -1.1915 0.8127 -0.9137 4.4748 -3.5611 10.2196 -1.1915 0.8127 212.7327 35.7017 19.9696 64.9449 73.1879 22.0776 53.1306 23.5276 2.4181 -4.0101 -6112.5513 -1924.7465 -593.0262 -399.5122 -62.3520 -421.9725 -17.5367 2.8551 -31.4829 -1382.4601 -1132.8908 -445.1278 0.5858 -5.0892 -146.4844 0 -1590.5804624 5.909E-9 4.43E-5 -0.6792928,3.3269005,-2.6476077,7.5980042,-0.8858366,0.6041955 C01 [X(C12H15Cl2N1O2)] 0.7537422 -0.2406273 0.1019127 @ 0.000041235 0.000000615 0.000097744 -0.000003632 -0.000064933 0.000044713 -0.000085092 -0.000001017 0.000001843 0.000009205 0.000162373 0.000024482 -0.000084969 0.000037776 -0.000008660 0.000010187 0.000056016 -0.000005124 -0.000057961 -0.000002468 -0.000003356 -0.000023691 -0.000000717 0.000007132 0.000090910 -0.000018682 -0.000016520 0.000110696 -0.000028589 0.000005961 -0.000013812 -0.000005394 -0.000007708 0.000003545 -0.000025589 -0.000030370 0.000006698 -0.000032494 0.000027338 -0.000003505 0.000007198 0.000026241 0.000023944 -0.000001246 -0.000011717 0.000034059 -0.000210173 0.000004610 -0.000054677 0.000096151 -0.000182674 0.000001134 0.000005739 -0.000001421 0.000016789 0.000006069 -0.000005027 -0.000000864 0.000001628 -0.000001704 0.000001359 0.000001691 0.000000894 -0.000000095 0.000000688 0.000001851 -0.000000368 0.000001424 0.000003054 -0.000001297 0.000002758 -0.000003513 0.000002491 0.000001531 -0.000001624 0.000000361 -0.000000692 -0.000003343 -0.000010085 0.000011639 -0.000018522 0.000004810 0.000001097 0.000007837 -0.000015969 0.000004908 0.000020757 -0.000007468 0.000006468 0.000008618 0.000000310 -0.000010118 -0.000001196 0.000005752 -0.000003656 0.000019407 261.0398999999998 AuxInfo=1/0/N:12,13,15,14,8,6,11,7,9,10,17,16,1,2,5,3,4/E:(1,2)(13,14)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCC3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s8;s3s7;s9;s6;s6;s10s11;s11;s4s5;s1s2s16;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s5;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000298945 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:12,13,15,14,8,6,11,7,9,10,17,16,1,2,5,3,4/E:(1,2)(13,14)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCC3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s8;s3s7;s9;s6;s6;s10s11;s11;s4s5;s1s2s16;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s5;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25063.inp" -scrdir="/scratch/" chk=000298945-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 000298945 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000067 0.112000 0.029511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.085730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.9459980190 216 492 216 72 72 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0398999999998 AuxInfo=1/0/N:12,13,15,14,8,6,11,7,9,10,17,16,1,2,5,3,4/E:(1,2)(13,14)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCC3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s8;s3s7;s9;s6;s6;s10s11;s11;s4s5;s1s2s16;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s5;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075970 0.000000 8.711605 8.546075 0.000000 3.529899 3.938509 6.681717 0.000000 3.422629 3.093369 5.645482 2.366743 0.000000 7.719393 7.966759 3.039097 4.902435 5.033403 0.000000 6.738392 6.786297 2.497862 4.277827 3.783358 1.533097 0.000000 5.405164 5.470679 3.749476 2.932773 2.486186 2.548224 1.413697 0.000000 4.678702 4.437264 4.219627 3.028615 1.427615 3.863146 2.468985 1.414046 0.000000 7.343220 7.175085 1.408315 5.339470 4.242353 2.594416 1.422030 2.425611 2.815099 0.000000 5.543708 5.040581 3.698613 4.434238 2.443276 4.414417 2.881621 2.469655 1.430907 2.462339 0.000000 8.085520 8.017909 4.150242 4.833612 5.400079 1.552194 2.552728 3.115473 4.437063 3.674315 5.182534 0.000000 7.536128 8.367304 4.084673 4.949128 5.435047 1.552793 2.548259 3.146367 4.456842 3.635321 5.176060 2.561140 0.000000 6.826216 6.421515 2.383650 5.392258 3.719771 3.890000 2.467443 2.803439 2.428991 1.414550 1.406087 4.843295 4.812019 0.000000 5.465076 4.620984 4.920170 5.216186 2.888045 5.934194 4.401340 3.871912 2.577384 3.852527 1.519783 6.655393 6.649463 2.541083 0.000000 2.804086 2.865383 6.627171 1.270133 1.373596 5.410061 4.448205 3.035653 2.522898 5.224987 3.762192 5.533483 5.603077 4.943854 4.242517 0.000000 1.877471 1.888677 8.049272 2.399848 2.462519 6.941335 5.958637 4.551436 3.848359 6.641053 4.869416 7.023993 7.061461 6.180257 4.933990 1.534770 0.000000 8.713610 8.891529 2.562057 5.992198 5.925385 1.113903 2.176840 3.461394 4.644650 2.680953 4.917280 2.149285 2.153107 4.091830 6.409916 6.430086 7.962548 0.000000 5.140411 5.426880 4.660109 2.183515 2.702530 2.745085 2.175713 1.092068 2.158714 3.423744 3.447158 2.959135 3.026629 3.895206 4.734496 2.715590 4.231895 3.819045 0.000000 8.486891 8.019746 4.013228 5.244808 5.538216 2.207953 2.798246 3.409733 4.537902 3.625571 5.106546 1.104637 3.529063 4.699213 6.510452 5.799156 7.263555 2.515297 3.456826 0.000000 7.323948 7.295115 4.895513 3.932774 4.870630 2.202051 2.840980 2.870011 4.159029 4.142741 5.157519 1.104797 2.833289 5.119105 6.566207 4.769125 6.202052 3.083881 2.365697 1.785077 0.000000 8.958972 9.023051 4.821073 5.660258 6.440294 2.198459 3.510922 4.145879 5.504195 4.570109 6.248121 1.105596 2.794714 5.828406 7.735193 6.477602 7.943211 2.471419 3.887986 1.793678 1.786259 0.000000 7.589310 8.625858 3.896164 5.441487 5.612633 2.209229 2.799529 3.471335 4.585610 3.563587 5.108030 3.529176 1.104767 4.652883 6.513425 5.928876 7.342409 2.514784 3.569113 4.386488 3.856991 3.803755 0.000000 8.454855 9.327168 4.775651 5.746877 6.463507 2.200717 3.509167 4.165007 5.517060 4.545036 6.243740 2.788202 1.105655 5.807351 7.730996 6.527371 7.965754 2.484257 3.930624 3.803989 3.154446 2.565272 1.793800 0.000000 6.674415 7.678620 4.826458 4.071096 4.895134 2.199655 2.823959 2.890014 4.164078 4.092567 5.132756 2.839443 1.104889 5.071429 6.541291 4.840496 6.234265 3.085057 2.441988 3.856318 2.664636 3.178862 1.784825 1.787447 0.000000 7.617517 7.095355 2.546487 6.440429 4.613853 4.749653 3.441838 3.897228 3.432790 2.156531 2.175475 5.733358 5.689496 1.094327 2.756221 5.904764 7.044064 4.752608 4.989167 5.497099 6.109797 6.669957 5.425779 6.639330 6.050156 0.000000 6.484211 5.599416 4.845536 6.273424 3.973145 6.402396 4.890890 4.637128 3.481991 4.039829 2.167507 7.209255 7.193175 2.626414 1.101691 5.335661 6.024031 6.708926 5.594876 6.985901 7.263063 8.263770 6.969177 8.252968 7.227663 2.377665 0.000000 5.437985 3.975726 5.617234 5.181319 2.893875 6.435337 4.930560 4.253350 2.920817 4.515428 2.193500 6.927791 7.250354 3.285686 1.108389 4.132438 4.643512 6.971509 4.998956 6.677662 6.742502 8.030395 7.253960 8.310498 7.068531 3.531282 1.776055 0.000000 4.806539 4.406722 5.608571 5.220870 2.904803 6.436619 4.931779 4.258679 2.927638 4.510497 2.193030 7.247201 6.922886 3.278187 1.108512 4.157475 4.635968 6.980772 5.008262 7.241467 7.075103 8.308486 6.690666 8.026375 6.709805 3.518757 1.776111 1.790721 0.000000 3.327357 2.578553 6.126862 3.227196 1.024980 5.910443 4.558214 3.375656 2.090399 4.765789 2.559948 6.326320 6.355932 3.958267 2.412537 2.037438 2.522714 6.731949 3.712815 6.378693 5.843877 7.388457 6.445110 7.408771 5.860522 4.676147 3.506613 2.253870 2.270876 0.000000 9.130860 9.090539 0.990200 6.838241 6.128071 2.555437 2.562437 3.956266 4.710570 1.986298 4.438270 3.647914 3.579496 3.230497 5.764603 6.963224 8.444681 1.793702 4.704059 3.601138 4.529711 4.140753 3.477491 4.092933 4.464709 3.522216 5.778485 6.429058 6.422953 6.726771 0.000000 2.428066 2.442205 8.787382 2.531365 3.359875 7.377700 6.561808 5.152468 4.663868 7.386927 5.794943 7.269221 7.443814 7.055127 5.955429 2.173484 1.095404 8.442657 4.636063 7.534921 6.340299 8.108958 7.837746 8.253626 6.538409 7.965634 7.048362 5.605126 5.716375 3.548624 9.099804 0.000000 C12H15Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0398999999998 AuxInfo=1/0/N:12,13,15,14,8,6,11,7,9,10,17,16,1,2,5,3,4/E:(1,2)(13,14)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.3,17.1/rA:32ClClOO1NCC3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s5s8;s3s7;s9;s6;s6;s10s11;s11;s4s5;s1s2s16;s6;s8;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s5;s3;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6085041 0.1893728 0.1625163 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= 9870 NPrTT= 48605 LenC2= 8619 LenP2D= 27283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.21623599264 -1589.41351263564 0.802723357006 -1590.24478504885 -0.831272413216 -1590.56481701045 -0.320031961592 -1590.57356653098 -0.008749520539 -1590.57956487274 -0.005998341760 -1590.57995436233 -0.000389489587 -1590.58034576639 -0.000391404061 -1590.58037045471 -0.000024688318 -1590.58039075034 -0.000020295633 -1590.58039317082 -0.000002420473 -1590.58046764962 -0.000074478800 -1590.58046781498 -0.000000165360 -1590.58046766237 0.000000152610 -1590.58046798760 -0.000000325230 -1590.58046799198 -0.000000004383 -1590.58046799225 -0.000000000267 -1590.58046799235 -0.000000000102 -1590.58046799233 0.000000000021 -1590.58046799 19 1.584704113792e+03 -6.588786906604e+03 1.993556326800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753364. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 5.44D+02 1.59D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 2.15D+02 3.23D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 9.72D-01 8.09D-02. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 5.81D-04 2.05D-03. 66 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.03D-07 2.99D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 8.58D-12 3.83D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 2.27D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.142 1.451 178.653 1.319 0.229 113.798 412.203 26.098 373.303 7.696 6.263 193.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2114.400S 2018-04-20T16:20:39.000+02:00 -100.72531 -100.71974 -18.79536 -18.76599 -14.06387 -10.03443 -10.03401 -9.97030 -9.95795 -9.93046 -9.92751 -9.92027 -9.91134 -9.90879 -9.90753 -9.89119 -9.89098 -9.20392 -9.19824 -7.02974 -7.02458 -7.01606 -7.01589 -7.01035 -7.00973 -0.97790 -0.97315 -0.88749 -0.82690 -0.78730 -0.76075 -0.74435 -0.69884 -0.69250 -0.64847 -0.63217 -0.62155 -0.59301 -0.57218 -0.53899 -0.52916 -0.50277 -0.47856 -0.45863 -0.43885 -0.43466 -0.42227 -0.39889 -0.39830 -0.39614 -0.39535 -0.37781 -0.37570 -0.37388 -0.37160 -0.34815 -0.34647 -0.34219 -0.34119 -0.31782 -0.31165 -0.30778 -0.30321 -0.29878 -0.29459 -0.29311 -0.28298 -0.27638 -0.25809 -0.23091 -0.22455 -0.18873 -0.09326 -0.07635 -0.04357 -0.02627 0.01878 0.01893 0.04715 0.08374 0.09259 0.09400 0.10206 0.10801 0.10875 0.11830 0.13060 0.13322 0.14062 0.14561 0.15621 0.16332 0.16403 0.16758 0.17855 0.18182 0.18705 0.19387 0.20050 0.21283 0.22221 0.22864 0.23194 0.24882 0.26026 0.26421 0.27518 0.27792 0.28196 0.28846 0.29800 0.30682 0.31125 0.32692 0.33227 0.34054 0.34110 0.34224 0.35888 0.36010 0.37333 0.38393 0.38580 0.38985 0.40417 0.41319 0.42106 0.42435 0.44471 0.45407 0.46625 0.47460 0.49388 0.49612 0.50316 0.51069 0.53597 0.54456 0.56507 0.56985 0.57739 0.59490 0.60758 0.62549 0.62819 0.65858 0.67233 0.69628 0.70275 0.71477 0.72460 0.74031 0.74473 0.76171 0.76968 0.77843 0.81788 0.84558 0.86424 0.88547 0.90635 0.91406 0.92471 0.94714 0.96458 0.97415 1.00969 1.01128 1.03295 1.04197 1.05944 1.07166 1.08030 1.08243 1.09118 1.11161 1.12636 1.13479 1.14739 1.15810 1.18625 1.20544 1.22198 1.22765 1.31753 1.35080 1.36320 1.41225 1.45530 1.68621 1.73799 5.85330 5.87535 5.87894 5.88682 5.88979 5.90694 8.62314 8.67732 22.30594 22.38131 22.52903 22.55027 22.55737 22.61654 22.61898 22.62811 22.66647 22.69321 22.72363 22.80368 31.48301 41.51897 41.52674 217.49990 217.54986 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.030668 -0.005048 -0.407919 -0.241491 -0.415945 -0.218422 0.514013 -0.545918 0.316312 -0.006344 0.299288 -0.683444 -0.680369 -0.543899 -0.847302 0.343778 -0.731972 0.154678 0.303478 0.226354 0.230089 0.213815 0.225637 0.213955 0.230836 0.255633 0.250624 0.234544 0.234622 0.349189 0.341794 0.358769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C C C C C C 0.030668 -0.005048 -0.066125 -0.241491 -0.066756 -0.063744 0.514013 -0.242440 0.316312 -0.006344 0.299288 -0.013187 -0.009942 -0.288266 -0.127512 0.343778 -0.373204 0.00000 6.93029776e-01 3.79197006e-01 -1.10716002e-01 2.37141750e+02 1.45091106e+00 1.78652524e+02 1.31859824e+00 2.29139553e-01 1.13797728e+02 -6.7413 -0.0018 -0.0015 0.0020 5.0307 7.2062 16.2581 19.3598 39.3325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0533 19.2888 39.3128 63.7898 77.0628 85.6328 121.2039 136.4591 177.4262 201.9673 210.0579 220.2734 226.9387 242.9072 253.9877 257.4649 273.4631 337.9285 341.1350 373.6073 381.0346 416.5399 428.1493 447.3400 490.1289 498.7027 562.0100 577.7139 612.6574 647.9393 683.7061 690.0151 702.4108 731.1795 737.9915 747.6213 864.1558 875.2888 888.4397 915.8668 935.6707 941.7810 956.0790 996.1523 1039.6288 1043.5170 1098.8000 1115.5707 1126.3762 1159.4416 1179.1041 1182.8572 1198.2645 1212.6910 1234.5287 1275.8516 1278.6758 1321.9000 1336.0912 1380.9924 1394.8407 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