Gaussian 09 GINC-KIMIK2026 CBGUSER 000295467 EM64L-G09RevD.01 22-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 285.0612999999998 0 1 AuxInfo=1/0/N:10,11,12,9,17,18,15,16,6,19,13,8,7,14,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s7;s6;s9;s8s11;s3;s3s4s5;s13;s13;s15;s16;s2s17s18;s9;s10;s10;s10;s5;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30226.inp" -scrdir="/scratch/" chk=000295467.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 000295467 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 8 19 13 14 14 7 14 24 7 8 10 9 12 11 20 21 22 23 12 25 26 15 16 17 27 18 28 19 29 19 30 1.7273 1.7232 1.3999 1.4049 1.2057 1.4328 1.3932 1.0313 1.4197 1.4019 1.4915 1.405 1.3955 1.3956 1.0965 1.1033 1.1033 1.0976 1.3966 1.0911 1.0895 1.3962 1.4068 1.3983 1.0948 1.3929 1.0885 1.3968 1.0916 1.401 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 14 7 7 8 5 5 6 1 1 6 7 7 11 6 6 6 21 21 22 9 9 12 8 8 11 3 3 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 2 2 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 14 24 24 8 10 10 6 9 9 6 12 12 11 20 20 21 22 23 22 23 23 12 25 25 11 26 26 15 16 16 4 5 5 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 122.4183 124.8573 117.0422 118.1004 116.8949 123.7018 119.4033 117.9167 121.2891 120.7942 118.6307 118.2178 123.1514 120.0353 120.4481 119.5166 110.8886 110.8963 114.3368 106.6022 106.8498 106.8626 120.5628 119.5574 119.8798 118.5614 120.5855 120.8531 125.66 111.3637 122.9633 124.9833 104.6582 130.3585 118.132 121.4262 120.4408 118.3237 120.1027 121.5735 119.3504 120.0872 120.5625 119.0786 120.4727 120.4487 119.0483 118.7999 122.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 14 14 24 24 7 7 24 24 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 1 1 6 6 7 7 20 20 9 9 25 25 3 3 16 16 3 3 15 15 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 30 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 14 14 7 7 7 7 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 16 4 5 6 9 6 9 3 4 3 4 5 9 5 9 1 12 1 12 21 22 23 21 22 23 11 20 11 20 11 26 11 26 12 25 12 25 8 26 8 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 2 18 2 18 2 17 2 17 9.5753 -171.708 -0.0657 179.9144 -179.6743 0.3462 0.3456 -179.6339 -179.8439 0.1347 0.136 -179.8854 -179.9841 -0.0045 0.0214 -179.9989 -179.997 -0.0008 -0.0023 179.9939 120.8596 -120.9072 -0.0125 -59.1347 59.0984 179.9932 179.9862 -0.0034 0.0072 -179.9823 179.9995 -0.0031 0.0032 -179.9993 -0.0047 -179.998 179.985 -0.0084 -0.0004 -179.9979 179.9929 -0.0046 178.5117 -1.8515 -0.0639 179.5729 -178.5817 1.3312 0.1756 -179.9115 -0.0724 179.936 -179.7129 0.2955 -0.1473 179.9274 179.9411 0.0159 -179.9323 0.0973 0.0593 -179.9111 -179.9544 0.016 -0.0292 179.9413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 8427 LenP2D= 26761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.95D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00887 0.01262 0.01497 0.01512 0.01616 0.01740 0.01783 0.01925 0.02002 0.02055 0.02081 0.02091 0.02098 0.02101 0.02103 0.02115 0.02122 0.02129 0.02135 0.02140 0.02142 0.02145 0.02155 0.06860 0.06893 0.07389 0.14069 0.15964 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16028 0.16200 0.16325 0.18005 0.22020 0.22102 0.23208 0.23273 0.24075 0.24553 0.24977 0.25000 0.25070 0.25226 0.25671 0.27470 0.29121 0.32845 0.33106 0.33315 0.33420 0.33869 0.34079 0.34386 0.34655 0.34687 0.34733 0.34876 0.35044 0.37264 0.40478 0.41517 0.41635 0.42166 0.42743 0.43180 0.43783 0.44886 0.45349 0.45788 0.45842 0.46140 0.46195 0.46509 0.49776 0.53929 0.59529 0.69454 1.24249 RFO step: Lambda=-2.81126184D-06. 1 2 3 0.00290411 0.00000530 0.00000000 0.00000241 0.00000069 0.00000069 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.46612 3.44573 2.69044 2.69047 2.36326 2.69033 2.61317 1.92798 2.71116 2.67444 2.87035 2.68420 2.65635 2.65986 2.06172 2.08773 2.08797 2.08393 2.66757 2.06861 2.06508 2.67381 2.67199 2.67211 2.05984 2.66361 2.06669 2.65852 2.06674 2.66383 2.06626 2.17131 2.23529 2.05492 1.99297 2.02548 2.16584 2.09187 2.05857 2.11236 2.11225 2.06755 2.04610 2.16953 2.09422 2.08201 2.10696 1.93044 1.93020 1.99787 1.86038 1.86901 1.86946 2.10840 2.08665 2.08813 2.05650 2.10451 2.12218 2.19356 1.97435 2.11527 2.19923 1.84008 2.24388 2.07151 2.10706 2.10462 2.09227 2.08218 2.10874 2.09139 2.09098 2.10082 2.07351 2.10361 2.10606 2.08214 2.07862 2.12242 -0.01830 3.12553 -0.00627 3.13612 3.13786 -0.00414 -0.00534 3.13584 3.13775 -0.00303 -0.00228 3.14013 3.14075 -0.00043 -0.00184 3.14016 3.14112 0.00017 0.00048 -3.14047 2.12335 -2.10296 0.01039 -1.01927 1.03760 -3.13223 -3.14072 0.00092 0.00045 -3.14109 -3.14087 0.00070 0.00009 -3.14152 -0.00018 3.14133 3.14137 -0.00032 -0.00009 3.14152 -3.14159 0.00002 -3.13919 0.00238 0.00000 3.14157 3.13974 -0.00160 0.00027 -3.14107 0.00005 -3.14126 -3.14152 0.00035 -0.00057 3.14088 3.14076 -0.00097 3.14052 -0.00038 -0.00135 3.14094 -3.14026 0.00064 0.00147 -3.14081 -0.00019 0.00005 -0.00035 0.00064 0.00089 0.00003 -0.00017 0.00015 -0.00007 -0.00022 0.00016 0.00007 -0.00016 -0.00016 0.00001 -0.00007 -0.00006 -0.00011 -0.00026 -0.00002 -0.00002 -0.00008 -0.00020 -0.00013 0.00001 -0.00011 -0.00002 -0.00019 -0.00001 -0.00022 -0.00003 -0.00054 0.00019 0.00002 -0.00021 0.00006 0.00020 -0.00026 0.00017 -0.00007 -0.00010 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00007 -0.00010 -0.00010 0.00004 0.00009 0.00004 0.00004 0.00004 0.00001 -0.00005 0.00004 -0.00005 0.00001 -0.00015 0.00021 -0.00006 -0.00043 0.00013 0.00029 0.00002 0.00007 -0.00009 0.00003 0.00006 -0.00009 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00049 0.00056 -0.00010 0.00041 0.00036 -0.00004 -0.00018 0.00021 -0.00012 -0.00027 0.00006 0.00005 -0.00027 -0.00019 0.00004 -0.00010 -0.00011 -0.00012 -0.00015 -0.00003 -0.00007 0.00001 -0.00021 -0.00009 -0.00005 -0.00001 -0.00005 -0.00026 -0.00007 -0.00037 -0.00007 -0.00011 0.00026 0.00005 -0.00031 -0.00014 0.00012 0.00002 0.00013 -0.00008 -0.00005 -0.00006 -0.00025 0.00031 0.00001 -0.00020 0.00019 -0.00023 -0.00024 -0.00011 0.00023 0.00018 0.00020 0.00005 0.00003 -0.00009 -0.00018 0.00005 0.00013 0.00015 -0.00013 -0.00004 -0.00039 0.00021 0.00018 0.00000 0.00001 -0.00001 0.00009 0.00014 -0.00023 -0.00018 0.00001 0.00017 -0.00023 0.00008 0.00015 -0.00013 -0.00022 0.00035 0.00349 0.00304 0.00021 -0.00053 0.00037 0.00039 0.00032 0.00034 0.00006 -0.00071 0.00011 -0.00066 0.00006 0.00004 0.00006 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00023 -0.00024 -0.00023 -0.00023 -0.00024 -0.00023 -0.00005 -0.00007 -0.00003 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00030 -0.00024 0.00019 0.00024 0.00021 0.00031 -0.00022 -0.00012 -0.00006 0.00005 -0.00011 -0.00001 0.00012 0.00015 0.00002 0.00005 0.00012 -0.00004 0.00001 -0.00015 -0.00015 0.00001 -0.00018 -0.00002 -0.00033 -0.00006 -0.00021 0.00039 0.00024 0.00002 -0.00024 -0.00003 0.00001 -0.00003 0.00024 0.00010 0.00010 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00004 0.00004 0.00010 0.00002 -0.00077 0.00010 0.00014 -0.00024 0.00015 0.00025 -0.00040 0.00019 -0.00017 -0.00002 0.00004 0.00018 -0.00023 -0.00006 -0.00005 0.00012 -0.00013 -0.00009 0.00011 0.00008 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00016 -0.00013 -0.00003 -0.00035 0.00049 -0.00013 -0.00027 -0.00013 0.00040 0.00012 0.00025 -0.00038 0.00005 0.00007 -0.00012 0.00003 -0.00011 0.00007 0.00009 -0.00010 0.00000 0.00014 0.00002 -0.00016 -0.00895 -0.00730 0.00102 0.00131 -0.00076 -0.00074 -0.00064 -0.00062 0.00045 0.00076 0.00034 0.00064 0.00007 0.00005 0.00004 0.00003 -0.00003 0.00001 -0.00001 0.00004 0.00112 0.00109 0.00112 0.00110 0.00107 0.00109 -0.00012 0.00009 -0.00011 0.00010 0.00002 -0.00001 -0.00002 -0.00006 0.00010 0.00009 -0.00011 -0.00012 -0.00004 0.00000 -0.00003 0.00000 0.00179 0.00295 0.00002 0.00118 -0.00172 -0.00178 -0.00015 -0.00021 0.00016 -0.00003 -0.00100 -0.00119 0.00010 0.00008 0.00016 0.00015 -0.00025 -0.00022 -0.00006 -0.00003 0.00011 0.00008 0.00013 0.00010 0.00016 0.00050 -0.00031 0.00080 0.00060 -0.00003 -0.00042 0.00018 -0.00011 -0.00030 0.00030 0.00014 -0.00017 -0.00018 0.00003 -0.00012 -0.00010 -0.00015 -0.00018 -0.00001 -0.00004 -0.00001 -0.00020 -0.00011 -0.00002 -0.00002 -0.00001 -0.00022 -0.00002 -0.00027 -0.00006 -0.00088 0.00036 0.00018 -0.00054 0.00002 0.00037 -0.00039 0.00032 -0.00025 -0.00007 -0.00002 -0.00007 0.00008 -0.00005 -0.00025 0.00031 -0.00036 -0.00033 0.00000 0.00032 0.00020 0.00021 0.00005 0.00006 -0.00011 -0.00002 -0.00008 0.00011 -0.00020 0.00036 -0.00017 -0.00066 0.00007 0.00059 0.00012 0.00026 -0.00039 0.00013 0.00021 -0.00035 -0.00014 -0.00010 0.00024 -0.00013 -0.00002 0.00015 0.00001 -0.00020 0.00019 -0.00546 -0.00426 0.00123 0.00078 -0.00039 -0.00036 -0.00032 -0.00029 0.00051 0.00005 0.00044 -0.00002 0.00013 0.00009 0.00010 0.00007 -0.00003 0.00000 -0.00001 0.00002 0.00089 0.00085 0.00089 0.00086 0.00083 0.00086 -0.00017 0.00001 -0.00014 0.00005 -0.00001 -0.00004 -0.00004 -0.00007 0.00009 0.00013 -0.00010 -0.00006 0.00000 0.00003 -0.00004 -0.00001 0.00149 0.00271 0.00021 0.00142 -0.00151 -0.00147 -0.00037 -0.00033 0.00011 0.00002 -0.00111 -0.00119 0.00022 0.00024 0.00018 0.00020 -0.00013 -0.00026 -0.00005 -0.00018 -0.00003 0.00009 -0.00005 0.00008 3.46628 3.44623 2.69013 2.69127 2.36386 2.69030 2.61275 1.92817 2.71105 2.67414 2.87065 2.68435 2.65618 2.65969 2.06175 2.08762 2.08788 2.08378 2.66739 2.06860 2.06503 2.67380 2.67178 2.67200 2.05982 2.66359 2.06668 2.65830 2.06671 2.66356 2.06620 2.17043 2.23565 2.05510 1.99243 2.02549 2.16621 2.09148 2.05889 2.11211 2.11218 2.06754 2.04603 2.16962 2.09416 2.08175 2.10727 1.93009 1.92987 1.99788 1.86069 1.86922 1.86967 2.10844 2.08671 2.08803 2.05648 2.10443 2.12228 2.19336 1.97471 2.11510 2.19857 1.84015 2.24447 2.07163 2.10732 2.10423 2.09240 2.08239 2.10839 2.09125 2.09088 2.10106 2.07337 2.10359 2.10622 2.08215 2.07843 2.12261 -0.02376 3.12126 -0.00504 3.13690 3.13747 -0.00449 -0.00566 3.13555 3.13826 -0.00298 -0.00184 3.14011 3.14088 -0.00034 -0.00174 3.14023 3.14109 0.00016 0.00047 -3.14046 2.12424 -2.10211 0.01128 -1.01841 1.03843 -3.13137 -3.14090 0.00093 0.00031 -3.14105 -3.14088 0.00066 0.00005 3.14159 -0.00008 3.14146 3.14127 -0.00038 -0.00009 3.14155 3.14155 0.00001 -3.13770 0.00509 0.00020 -3.14019 3.13823 -0.00307 -0.00010 -3.14141 0.00016 -3.14124 3.14056 -0.00084 -0.00036 3.14111 3.14094 -0.00077 3.14039 -0.00064 -0.00140 3.14076 -3.14029 0.00073 0.00142 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000892 0.000138 0.009981 0.002903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456622e-06 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 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 8 19 13 14 14 7 14 24 7 8 10 9 12 11 20 21 22 23 12 25 26 15 16 17 27 18 28 19 29 19 30 1.8342 1.8234 1.4237 1.4237 1.2506 1.4237 1.3828 1.0202 1.4347 1.4153 1.5189 1.4204 1.4057 1.4075 1.091 1.1048 1.1049 1.1028 1.4116 1.0947 1.0928 1.4149 1.414 1.414 1.09 1.4095 1.0936 1.4068 1.0937 1.4096 1.0934 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 13 7 7 14 7 7 8 5 5 6 1 1 6 7 7 11 6 6 6 21 21 22 9 9 12 8 8 11 3 3 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 2 2 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 14 24 24 8 10 10 6 9 9 6 12 12 11 20 20 21 22 23 22 23 23 12 25 25 11 26 26 15 16 16 4 5 5 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 124.407 128.0726 117.7383 114.189 116.0512 124.0935 119.8553 117.9475 121.0295 121.0229 118.4621 117.2329 124.305 119.9897 119.2903 120.72 110.6061 110.5921 114.4698 106.5917 107.0866 107.1122 120.8022 119.5565 119.6413 117.8289 120.5793 121.5917 125.6816 113.1219 121.1963 126.0064 105.4286 128.5649 118.6888 120.7254 120.5858 119.878 119.3001 120.8219 119.8278 119.8042 120.3681 118.8033 120.5281 120.6686 119.2977 119.0964 121.6058 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 14 13 13 14 14 24 24 7 7 24 24 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 1 1 6 6 7 7 20 20 9 9 25 25 3 3 16 16 3 3 15 15 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 14 14 7 7 7 7 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 16 4 5 6 9 6 9 3 4 3 4 5 9 5 9 1 12 1 12 21 22 23 21 22 23 11 20 11 20 11 26 11 26 12 25 12 25 8 26 8 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 2 18 2 18 2 17 2 -1.0486 179.0795 -0.359 179.6863 179.7864 -0.2371 -0.3059 179.6706 179.7797 -0.1735 -0.1308 179.9161 179.9517 -0.0248 -0.1053 179.9182 179.9729 0.0096 0.0274 -179.936 121.6591 -120.4909 0.5955 -58.4 59.45 -179.4636 -179.9501 0.0528 0.0257 -179.9714 -179.9587 0.0403 0.0051 180.004 -0.0101 179.9848 179.987 -0.0182 -0.005 179.996 180.0001 0.0012 -179.8625 0.1364 -0.0001 -180.0012 179.8937 -0.0917 0.0153 -179.9702 0.0031 -179.9812 180.0042 0.0199 -0.0328 179.9591 179.9524 -0.0557 179.9384 -0.0216 -0.0774 179.9626 -179.9237 0.0364 0.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:10,11,12,9,17,18,15,16,6,19,13,8,7,14,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s7;s6;s9;s8s11;s3;s3s4s5;s13;s13;s15;s16;s2s17s18;s9;s10;s10;s10;s5;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.149515 0.000000 7.302443 5.855548 0.000000 6.988989 6.757330 2.317273 0.000000 5.139214 8.019023 2.214818 2.360127 0.000000 2.696251 10.460349 4.626148 4.402967 2.444005 0.000000 3.998538 9.310251 3.608102 3.003873 1.432797 1.419696 0.000000 1.727345 11.700276 5.922800 5.331335 3.708890 1.401917 2.404486 0.000000 4.500719 9.597344 4.311518 2.873477 2.473432 2.455984 1.404982 2.773489 0.000000 2.969790 10.570127 4.761597 5.224560 2.918230 1.491531 2.567119 2.498642 3.846059 0.000000 3.981122 10.956105 5.695527 4.203549 3.745182 2.830349 2.425771 2.400301 1.395553 4.320813 0.000000 2.685268 11.950464 6.395198 5.284561 4.241624 2.460187 2.808964 1.395505 2.424885 3.805828 1.396580 0.000000 8.685375 4.464454 1.399859 2.853226 3.562074 5.998562 4.897838 7.262013 5.398336 6.156918 6.793206 7.628769 0.000000 6.444333 6.811325 1.404913 1.205677 1.393207 3.758030 2.505137 4.907196 2.959315 4.305460 4.354057 5.176483 2.458057 0.000000 9.413726 3.993290 2.487571 2.774371 4.312899 6.725255 5.459876 7.862879 5.621277 7.129223 6.971369 7.998294 1.396246 2.973761 0.000000 9.456667 3.986898 2.318088 4.220618 4.495178 6.834316 5.909996 8.175845 6.599025 6.712384 7.989998 8.704848 1.406812 3.647333 2.462951 0.000000 10.802879 2.694025 3.723473 4.126838 5.685523 8.110888 6.856608 9.260176 6.993363 8.454755 8.326958 9.384069 2.397017 4.364357 1.398262 2.821474 0.000000 10.835999 2.694088 3.611514 5.203189 5.821288 8.197357 7.214896 9.522037 7.793642 8.104600 9.188701 9.986127 2.403883 4.843714 2.827899 1.392885 2.448790 0.000000 11.426432 1.723179 4.133505 5.143582 6.297490 8.737883 7.599984 9.984458 7.942439 8.860623 9.316346 10.267964 2.741275 5.108401 2.412636 2.408249 1.396804 1.400978 0.000000 5.597099 8.876463 4.049415 2.136707 2.719131 3.450909 2.176604 3.869934 1.096482 4.739992 2.158152 3.413540 4.914667 2.645440 4.896389 6.221404 6.219505 7.300222 7.278739 0.000000 2.861990 11.188393 5.449277 5.946186 3.684269 2.148390 3.293908 2.807827 4.481129 1.103348 4.810892 4.138109 6.823556 5.039091 7.795112 7.339236 9.106182 8.717272 9.492712 5.403634 0.000000 2.861512 11.191057 5.449561 5.951202 3.684555 2.148472 3.294243 2.807694 4.481414 1.103328 4.811059 4.138104 6.824365 5.041748 7.840507 7.292406 9.145484 8.679256 9.494766 5.403908 1.769285 0.000000 4.067259 9.663627 3.963227 4.861640 2.506584 2.185994 2.737579 3.444195 4.136216 1.097565 4.903603 4.641740 5.326801 3.792535 6.414727 5.746339 7.683760 7.134910 7.972996 4.847394 1.767504 1.767635 0.000000 5.151847 8.098950 2.279237 3.227599 1.031292 2.588258 2.111888 3.980219 3.378598 2.483237 4.536045 4.790054 3.673709 2.087609 4.688240 4.309750 5.986644 5.693717 6.384421 3.738716 3.224582 3.221647 1.746112 0.000000 4.843638 11.327373 6.397613 4.609629 4.624558 3.921446 3.412185 3.393332 2.154148 5.411857 1.091104 2.158522 7.368070 5.006533 7.356310 8.640634 8.655060 9.761119 9.747653 2.474004 5.879819 5.879970 5.978523 5.493765 0.000000 2.827595 12.996527 7.481438 6.289258 5.331012 3.440704 3.898420 2.163715 3.415927 4.662351 2.167503 1.089495 8.703116 6.247067 9.029434 9.791762 10.406908 11.067408 11.323748 4.316061 4.871951 4.871858 5.584643 5.860060 2.498907 0.000000 9.034428 4.862981 2.790768 2.110977 4.112153 6.396579 5.041041 7.405222 4.953653 7.018198 6.239932 7.370194 2.177655 2.726223 1.094817 3.455147 2.169091 3.922684 3.410064 4.106470 7.684479 7.763389 6.446983 4.707188 6.511110 8.357729 0.000000 9.086626 4.864540 2.489305 4.701435 4.414368 6.569670 5.841548 7.954141 6.729591 6.222732 8.089020 8.643008 2.167974 3.885342 3.438464 1.088527 3.909617 2.170887 3.408723 6.523659 6.818618 6.728568 5.188265 3.987508 8.845307 9.730278 4.339887 0.000000 11.481307 2.845486 4.636571 4.596716 6.436863 8.812379 7.493725 9.879396 7.447933 9.283021 8.717960 9.867885 3.393216 5.065807 2.162627 3.912942 1.091562 3.434525 2.166361 6.568566 9.932116 9.994837 8.575415 6.850132 8.919757 10.849338 2.500172 5.001159 0.000000 11.538996 2.841688 4.478985 6.236825 6.650043 8.955146 8.068667 10.312481 8.742090 8.716113 10.135354 10.864595 3.402695 5.786586 3.918863 2.161491 3.432649 1.091093 2.168527 8.306700 9.297439 9.233488 7.694206 6.395779 10.752152 11.951390 5.013666 2.516186 4.328067 0.000000 1.2915066 0.0915354 0.0855739 -10.07328 -9.98203 -9.96953 -9.96366 -9.96280 -9.93557 -9.92421 -9.92241 -9.92221 -9.91710 -9.91476 -9.91472 -9.91392 -9.90730 -9.19442 -9.18869 -7.01953 -7.01396 -7.00648 -7.00571 -7.00057 -7.00003 -1.05558 -0.98159 -0.89014 -0.83818 -0.83411 -0.78373 -0.77153 -0.72746 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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97435 1.00979 1.08688 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1.5494 -14352.4483 -749.7910 -550.8113 283.4724 215.8800 96.4087 -220.6002 48.9797 -230.8379 -2278.4524 -2275.4973 -189.7788 75.6169 49.3538 47.9777 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 0 285.0612999999998 AuxInfo=1/0/N:10,11,12,9,17,18,15,16,6,19,13,8,7,14,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s7;s6;s9;s8s11;s3;s3s4s5;s13;s13;s15;s16;s2s17s18;s9;s10;s10;s10;s5;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.434940 0.000000 7.402463 6.033138 0.000000 7.149104 7.013131 2.384198 0.000000 5.248788 8.218002 2.233109 2.373252 0.000000 2.800258 10.653496 4.630271 4.454033 2.449410 0.000000 4.116006 9.534416 3.630827 3.043717 1.423660 1.434683 0.000000 1.834193 11.924780 5.944084 5.388049 3.716645 1.415252 2.417578 0.000000 4.622719 9.888548 4.375216 2.929212 2.475722 2.485246 1.420419 2.788810 0.000000 3.059794 10.704347 4.746182 5.286186 2.953325 1.518924 2.609309 2.539748 3.903261 0.000000 4.089410 11.271202 5.766756 4.274531 3.757139 2.863398 2.448966 2.412726 1.407539 4.381083 0.000000 2.774866 12.242031 6.456202 5.364459 4.264032 2.494253 2.840439 1.405677 2.451270 3.863423 1.411617 0.000000 8.819412 4.616477 1.423718 2.967905 3.609427 6.037519 4.962446 7.324732 5.518166 6.157474 6.925705 7.743675 0.000000 6.567590 7.023476 1.423734 1.250583 1.382829 3.774370 2.523299 4.936608 3.011342 4.321442 4.417105 5.238295 2.518883 0.000000 9.616382 4.116954 2.525656 2.896429 4.381762 6.818214 5.566887 7.984177 5.785696 7.186476 7.159053 8.173647 1.414917 3.053698 0.000000 9.569850 4.105271 2.367966 4.351405 4.565000 6.868853 5.981410 8.232472 6.726036 6.697521 8.125035 8.816241 1.413954 3.724649 2.464507 0.000000 11.014681 2.795446 3.780960 4.265879 5.770181 8.214718 6.978931 9.395713 7.179481 8.514026 8.540072 9.580594 2.433585 4.461448 1.414019 2.826277 0.000000 10.972985 2.794941 3.683113 5.362066 5.911906 8.256607 7.313683 9.606446 7.955503 8.106482 9.362605 10.132399 2.443700 4.947005 2.849027 1.409524 2.458628 0.000000 11.611791 1.823401 4.210602 5.305862 6.396462 8.830260 7.722516 10.106236 8.130488 8.899572 9.525034 10.453402 2.793078 5.221313 2.440805 2.426615 1.406828 1.409641 0.000000 5.713731 9.190570 4.116470 2.183890 2.701416 3.465859 2.173530 3.879778 1.091014 4.779662 2.177252 3.442117 5.049182 2.692876 5.076113 6.364872 6.425788 7.484394 7.489512 0.000000 2.922287 11.324865 5.441295 6.018005 3.725701 2.169987 3.335460 2.840727 4.536044 1.104781 4.865126 4.185613 6.829556 5.064426 7.884797 7.299332 9.193250 8.697173 9.535030 5.444325 0.000000 2.938053 11.305834 5.428858 6.002852 3.714948 2.169905 3.328957 2.847570 4.530821 1.104908 4.864420 4.190062 6.814285 5.050744 7.861373 7.291547 9.169625 8.686944 9.517232 5.436771 1.771580 0.000000 4.162528 9.769855 3.937437 4.920693 2.557661 2.216045 2.786040 3.487341 4.199704 1.102768 4.969646 4.704945 5.306397 3.804101 6.446012 5.711659 7.714435 7.114326 7.985682 4.891915 1.775546 1.775940 0.000000 5.267114 8.218392 2.223958 3.209562 1.020245 2.596596 2.102326 3.998007 3.378713 2.523007 4.548955 4.817809 3.640188 2.027137 4.680868 4.303869 5.992984 5.705879 6.403331 3.712538 3.273444 3.264747 1.805766 0.000000 4.947276 11.681550 6.485817 4.687205 4.640103 3.958053 3.438816 3.409387 2.167839 5.475665 1.094661 2.172418 7.526481 5.081736 7.572810 8.802976 8.903866 9.968531 9.992921 2.504894 5.937681 5.936893 6.048678 5.508020 0.000000 2.884710 13.303663 7.547467 6.378134 5.356572 3.473476 3.933072 2.175559 3.448933 4.715061 2.191592 1.092791 8.826670 6.315802 9.219566 9.908540 10.620744 11.221626 11.522666 4.356698 4.912829 4.919868 5.643701 5.890372 2.525557 0.000000 9.273771 4.976299 2.810842 2.208001 4.174983 6.513776 5.160601 7.553791 5.130513 7.105865 6.447584 7.571362 2.183145 2.792596 1.090020 3.452579 2.180852 3.939041 3.432327 4.296345 7.825654 7.797416 6.505421 4.699968 6.746970 8.577473 0.000000 9.161775 4.977082 2.533332 4.827949 4.482081 6.580150 5.897075 7.983913 6.838209 6.178671 8.199591 8.726318 2.169993 3.955540 3.446236 1.093647 3.919731 2.182311 3.427181 6.647893 6.722645 6.723262 5.126644 3.986069 8.981347 9.814916 4.344273 0.000000 11.716735 2.924383 4.689212 4.719675 6.518094 8.930021 7.622685 10.032394 7.641793 9.358127 8.946930 10.083601 3.427838 5.156988 2.175515 3.919918 1.093669 3.446636 2.175079 6.781991 10.049893 10.022166 8.619207 6.856158 9.188025 11.087297 2.512269 5.013398 0.000000 11.643770 2.927753 4.546815 6.395895 6.735843 8.994675 8.155573 10.375849 8.894470 8.691204 10.296690 10.992739 3.438728 5.885636 3.942423 2.179003 3.448023 1.093416 2.180600 8.484513 9.232694 9.227100 7.648762 6.405217 10.949136 12.085298 5.032442 2.525291 4.347242 0.000000 1.2289155 0.0882834 0.0824104 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 52433 LenC2= 8366 LenP2D= 26476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1663.89755571627 -1663.86352677049 0.034028945783 -1664.13809177449 -0.274565004000 -1664.12520687968 0.012884894808 -1664.26615939151 -0.140952511836 -1664.28233888509 -0.016179493574 -1664.28337579616 -0.001036911074 -1664.28358888921 -0.000213093049 -1664.28360225322 -0.000013364010 -1664.28359771248 0.000004540740 -1664.28359656383 0.000001148646 -1664.28359828165 -0.000001717817 -1664.28359827298 0.000000008667 -1664.28359832424 -0.000000051257 -1664.28359832869 -0.000000004444 -1664.28359832882 -0.000000000136 -1664.28359832886 -0.000000000042 -1664.28359833 17 1.659112691903e+03 -6.895623965728e+03 2.084951007013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.80714283e-01 5.60630687e-01 4.14264910e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.038507792 0.021421264 0.015977984 0.047595517 -0.004095089 -0.003124363 -0.006023742 0.006603203 0.004656773 0.002742920 -0.053212522 -0.040018222 -0.008788940 -0.005645074 -0.004261386 0.004389261 -0.003161402 -0.002291290 0.012374138 0.007417484 0.005409992 0.022118436 -0.015281566 -0.011407948 0.011465861 -0.010787894 -0.007975506 0.000522504 0.010703710 0.008013751 -0.001149426 -0.006039952 -0.004571881 -0.008103380 -0.005042146 -0.003797091 -0.003818887 0.009053691 0.009129591 -0.018137184 0.055451308 0.041999580 -0.004688207 -0.009989745 -0.011440761 0.000804068 -0.001160591 -0.001344179 0.002294859 -0.003002447 -0.002960456 0.004225996 0.005124025 0.005588224 -0.023750012 0.001748127 0.001320368 -0.002651514 0.003131644 0.002339785 -0.000524834 0.001454901 0.000179707 -0.000560789 0.000563217 0.001333843 0.002275091 0.001870298 0.001366220 0.005363946 -0.009315225 -0.006940285 -0.000364006 -0.001849253 -0.001373739 -0.002948636 -0.000149052 -0.000122305 0.002992303 0.002760040 0.002961194 -0.002061308 0.001464235 0.001347641 0.001071026 -0.000741426 -0.000778614 0.001842733 0.000706235 0.000783371 0.055451308 0.013930437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1664.29510872035 -1664.30041798640 -0.005309266046 -1664.30043335448 -0.000015368087 -1664.30043276691 0.000000587570 -1664.30044140570 -0.000008638791 -1664.30054192516 -0.000100519454 -1664.30054227762 -0.000000352460 -1664.30054211925 0.000000158368 -1664.30054230835 -0.000000189098 -1664.30054231036 -0.000000002011 -1664.30054231072 -0.000000000360 -1664.30054231076 -0.000000000042 -1664.30054231074 0.000000000017 -1664.30054231 13 1.658100743175e+03 -6.842543586585e+03 2.058957829962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -100.709907 -100.706916 -18.834672 -18.777131 -14.067139 -10.078221 -9.991894 -9.978710 -9.974922 -9.974008 -9.946597 -9.933156 -9.930957 -9.930731 -9.925650 -9.923407 -9.923092 -9.919832 -9.915559 -9.188958 -9.185927 -7.014553 -7.011720 -7.001147 -7.000678 -6.997925 -6.997617 -1.039200 -0.965440 -0.896958 -0.820099 -0.816318 -0.773464 -0.763819 -0.726205 -0.704349 -0.698401 -0.673945 -0.645352 -0.618863 -0.586387 -0.568626 -0.558745 -0.530647 -0.522029 -0.489786 -0.459005 -0.451803 -0.440077 -0.439723 -0.435387 -0.419001 -0.407807 -0.401607 -0.401055 -0.400255 -0.387628 -0.374370 -0.371902 -0.363203 -0.349031 -0.344171 -0.338831 -0.332580 -0.331933 -0.327128 -0.311759 -0.280784 -0.279821 -0.275630 -0.273094 -0.252090 -0.249787 -0.229288 -0.223683 -0.209048 -0.070502 -0.060319 -0.053642 -0.045288 -0.025490 -0.018611 -0.011677 0.033133 0.042981 0.081807 0.083256 0.098582 0.100699 0.112704 0.121785 0.125649 0.135671 0.136469 0.143198 0.149747 0.155472 0.164708 0.171708 0.176111 0.197640 0.199333 0.214388 0.219371 0.221237 0.232907 0.239447 0.243141 0.263177 0.267455 0.270420 0.277080 0.279479 0.289745 0.291569 0.308149 0.317314 0.328346 0.331872 0.335401 0.339099 0.344367 0.350078 0.352390 0.357306 0.362217 0.364177 0.377480 0.380290 0.383713 0.389811 0.396988 0.403809 0.405157 0.408452 0.413268 0.414474 0.427007 0.434148 0.443087 0.473761 0.474400 0.496290 0.504509 0.516912 0.517747 0.528791 0.554156 0.572533 0.574428 0.595325 0.596833 0.599291 0.615166 0.623486 0.657699 0.669395 0.678246 0.679938 0.683857 0.698574 0.709403 0.721052 0.726464 0.766043 0.788489 0.793261 0.794265 0.813289 0.855397 0.870406 0.885397 0.900434 0.909002 0.913914 0.936301 0.940415 0.964504 0.988087 1.002194 1.018070 1.029792 1.039418 1.052131 1.065498 1.089131 1.108486 1.166601 1.173459 1.178826 1.193802 1.230863 1.246076 1.296278 1.300742 1.379948 1.394303 1.438876 1.505493 1.695822 1.713108 5.870998 5.871616 5.902110 5.905727 5.906983 5.929565 8.799488 8.819936 22.241578 22.282352 22.369685 22.488811 22.536763 22.551063 22.567163 22.598871 22.604035 22.637188 22.668863 22.684819 22.750187 22.771685 31.476626 41.499308 41.518744 217.700786 217.723365 137.016870 137.016898 29.115337 29.116892 22.044190 15.959091 15.957626 15.956669 15.955611 15.956639 15.955213 15.955122 15.954788 15.954622 15.954487 15.954916 15.955273 15.955866 15.954104 21.398066 21.398091 20.479290 20.479046 20.497292 20.497370 20.497584 20.497578 2.442129 2.764141 2.032581 1.843978 1.938850 2.323425 2.312555 1.593782 1.676638 1.996553 2.057144 1.621619 1.849208 1.531099 1.597661 1.688345 1.674470 1.485734 1.589928 1.626160 1.383931 1.524416 1.562504 1.556306 1.615519 1.852658 0.995839 1.231115 1.648286 1.538436 1.222247 1.202863 2.080552 1.181434 1.873430 1.460615 1.694270 1.607824 1.704830 1.817903 1.923480 1.944661 2.391351 2.390621 2.468254 1.155212 1.520111 1.727038 1.694133 1.820973 1.393978 1.502717 1.708928 2.694698 2.671096 2.193024 1.715344 2.400219 1.778491 1.788885 1.593271 1.612937 1.388934 1.119893 1.810648 1.287437 1.126200 1.368112 1.565309 1.433461 1.038399 1.452732 1.890362 1.108625 1.310281 1.608036 1.806592 1.337690 1.420544 1.247224 1.791577 1.804873 1.282113 1.778292 1.292473 1.308255 1.384825 1.394333 1.703288 1.315959 1.419904 2.262872 1.912135 1.848071 1.703378 1.414257 1.622651 2.132354 1.422202 1.837834 1.808761 1.518012 1.995447 1.989475 1.507595 2.367670 2.140574 2.228477 1.518749 2.208539 2.184590 1.517486 1.837996 1.595701 2.157336 2.728022 2.898647 1.603529 2.610123 2.355209 2.401030 2.176434 2.182144 2.804010 2.951600 2.632665 2.644703 2.527176 2.741901 2.616782 2.651237 3.202655 3.202467 2.670794 2.505090 2.682959 2.655526 2.784698 2.798388 2.690888 2.700266 2.813319 2.889838 2.761200 2.763179 2.722711 2.986023 2.986046 2.826874 3.065516 2.861695 2.952290 2.816458 3.044739 3.123497 2.910935 2.539779 2.870468 3.224523 3.326061 2.605035 3.034827 2.877447 2.782470 3.129515 2.889059 2.976655 2.792469 3.350860 3.168938 3.313781 3.221778 5.155326 5.178483 16.519210 16.519018 16.515603 16.579622 16.579883 16.512283 34.858467 34.868580 57.408339 57.408434 57.394479 57.405966 57.406719 57.407855 57.409745 57.393485 57.395378 57.394727 57.395880 57.395954 57.382679 57.383794 80.072474 105.846825 105.843156 561.915424 561.943063 1.658100743175D+03 PT2326.400S 2018-04-22T18:16:50.000+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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.008198 -0.011249 -0.325193 -0.225674 -0.481481 0.285492 0.340722 -0.267662 -0.348958 -0.784779 -0.225312 -0.258289 0.385516 0.231271 -0.286453 -0.399554 -0.198584 -0.176061 -0.169652 0.298906 0.263280 0.263139 0.198315 0.321282 0.236988 0.256886 0.306499 0.263991 0.257142 0.257670 0.00000 -10.07822 -9.99189 -9.97871 -9.97492 -9.97401 -9.94660 -9.93316 -9.93096 -9.93073 -9.92565 -9.92341 -9.92309 -9.91983 -9.91556 -9.18896 -9.18593 -7.01455 -7.01172 -7.00115 -7.00068 -6.99793 -6.99762 -1.03920 -0.96544 -0.89696 -0.82010 -0.81632 -0.77346 -0.76382 -0.72621 -0.70435 -0.69840 -0.67394 -0.64535 -0.61886 -0.58639 -0.56863 -0.55874 -0.53065 -0.52203 -0.48979 -0.45901 -0.45180 -0.44008 -0.43972 -0.43539 -0.41900 -0.40781 -0.40161 -0.40105 -0.40025 -0.38763 -0.37437 -0.37190 -0.36320 -0.34903 -0.34417 -0.33883 -0.33258 -0.33193 -0.32713 -0.31176 -0.28078 -0.27982 -0.27563 -0.27309 -0.25209 -0.24979 -0.22929 -0.22368 -0.20905 -0.07050 -0.06032 -0.05364 -0.04529 -0.02549 -0.01861 -0.01168 0.03313 0.04298 0.08181 0.08326 0.09858 0.10070 0.11270 0.12179 0.12565 0.13567 0.13647 0.14320 0.14975 0.15547 0.16471 0.17171 0.17611 0.19764 0.19933 0.21439 0.21937 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-0.01366 -0.00208 -0.23620 0.27492 0.02232 0.37304 -0.33430 -0.53500 -0.32944 -0.98707 -0.04787 0.18161 0.12619 -0.12362 -0.22350 -0.06453 -0.09980 -0.45486 0.89555 -1.24203 -1.04373 -0.16666 1.68639 -0.15196 0.59676 0.01569 0.69100 -0.26310 0.34314 2.75636 -0.27812 0.93773 -0.75416 -1.11281 0.88124 0.01233 -0.53383 1.96594 0.10598 -2.31265 0.42741 -0.08549 0.29643 0.00042 -0.00010 0.08996 0.05363 0.00191 -0.00318 -0.26182 0.04587 -0.07932 0.01392 -0.04041 0.09736 0.01102 -0.12686 0.00965 -0.02209 -0.00726 0.00456 -0.00052 -0.01061 0.07212 -0.00978 -0.00355 -0.03559 0.00840 -0.05335 0.00933 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97464 1.01021 1.08773 0.92969 1.78968 1.79836 1.79950 0.22831 0.22784 0.22787 0.75721 0.86515 0.87846 0.71379 0.88869 0.91621 0.74383 1.22402 0.97458 1.01042 1.08788 0.92841 1.78181 1.80294 1.80279 0.22891 0.22750 0.22765 0.65712 0.92351 0.92022 0.56456 0.97286 0.97647 1.13228 0.85942 0.94126 0.89291 0.99094 1.22066 1.23711 0.20615 0.42177 0.44221 1.13251 0.85918 0.97390 0.85637 1.29037 1.04558 1.05205 0.42120 0.29391 0.32814 1.15907 0.83118 0.82041 0.73835 0.96032 1.07334 1.10598 0.11507 0.30071 0.35397 1.17433 0.81396 0.74841 0.38865 0.89273 0.85957 0.84412 -0.14614 0.05325 0.10151 1.17438 0.81400 0.76161 0.34265 0.81018 0.88987 0.86939 -0.05793 0.00210 0.06356 1.17450 0.81385 0.74583 0.69432 0.81633 0.86080 0.85433 -0.04611 0.12513 0.16412 1.17433 0.81409 0.75072 0.54850 0.95500 0.85118 0.82775 0.08131 0.16341 0.18611 1.17418 0.81431 0.72109 0.72857 0.92667 0.89738 0.91066 0.22477 0.18041 0.19958 1.17440 0.81412 0.75489 0.54264 0.91159 0.86447 0.83141 -0.05191 0.17946 0.19836 1.17436 0.81411 0.75242 0.51981 0.94969 0.84676 0.82732 0.16236 0.08460 0.12903 1.17446 0.81406 0.77530 0.30026 0.72727 0.91527 0.88592 -0.07257 0.00745 0.08208 1.17449 0.81428 0.79784 0.15362 0.82824 0.82525 0.81644 0.12902 0.10374 0.11928 1.17435 0.81412 0.75325 0.53779 0.92517 0.87039 0.83292 0.00683 0.17673 0.20087 1.17436 0.81410 0.75153 0.55128 0.91456 0.87228 0.83769 0.06419 0.19772 0.21522 1.17438 0.81408 0.75314 0.53640 0.91226 0.87049 0.83178 -0.01012 0.13718 0.17177 1.17439 0.81412 0.75481 0.51298 0.91968 0.86584 0.83008 0.03163 0.11659 0.15935 1.17449 0.81401 0.74984 0.64644 0.75081 0.90616 0.87939 -0.04331 0.09065 0.15125 0.50628 0.19191 0.50445 0.23113 0.50444 0.23108 0.51823 0.28319 0.48958 0.18663 0.51438 0.24899 0.51126 0.22886 0.50475 0.18708 0.51116 0.22995 0.51077 0.23159 0.51109 0.22944 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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.061201 -0.055469 -0.344714 -0.253197 -0.458404 0.269611 0.330184 -0.203085 -0.352399 -0.777596 -0.219443 -0.260459 0.390489 0.237804 -0.292413 -0.392913 -0.191367 -0.179471 -0.119733 0.301812 0.264416 0.264488 0.198584 0.323788 0.236632 0.259876 0.308171 0.258895 0.257639 0.259474 0.00000 -4.96775042e-01 5.22968524e-01 4.33392447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2627 1.3293 1.1016 2.1389 -142.9749 -118.1836 -121.9020 4.4017 3.6872 8.5764 -15.2880 9.5033 5.7848 4.4017 3.6872 8.5764 -82.3319 -23.6388 -5.6668 -3.2956 -34.6808 -24.0139 -6.5225 -9.2703 -2.8469 1.0326 -15173.4079 -766.1407 -581.2326 302.9223 247.0726 81.9281 -230.3116 48.1422 -247.9747 -2350.3743 -2386.6011 -197.0348 84.7041 51.1950 47.0497 0 -1664.3005423 4.828E-9 2.23E-4 -11.3662838,7.0654351,4.3008487,3.2725531,2.741359,6.3763137 C01 [X(C14H11Cl2N1O2)] -0.496775 0.5229685 0.4333924 @ 0.000148939 -0.000089073 -0.000078925 0.000055242 0.000019290 0.000007409 0.000822008 0.000270562 0.000365996 0.000429623 -0.000660136 -0.000518283 0.000054667 -0.000338550 -0.000271586 -0.000036631 -0.000352122 -0.000304050 -0.000083634 0.000215565 0.000190340 -0.000066045 0.000140334 0.000112168 -0.000192683 -0.000158385 -0.000138818 -0.000024990 0.000313981 0.000259790 -0.000040062 0.000203946 0.000171795 0.000251092 -0.000044827 -0.000040000 -0.000238209 0.000177375 0.000033791 -0.000997507 0.000464436 0.000315647 -0.000002558 0.000032852 0.000160724 -0.000007071 -0.000201016 -0.000197958 0.000044756 0.000089000 0.000076892 0.000056384 -0.000097320 -0.000068292 -0.000323006 0.000013327 0.000013543 0.000038765 0.000030666 0.000023221 0.000019480 -0.000089946 -0.000045626 0.000024643 -0.000060423 -0.000076730 -0.000104008 -0.000019665 -0.000028395 0.000131408 0.000105227 0.000089900 -0.000025695 0.000015388 0.000019639 0.000006058 0.000025735 0.000025304 0.000057354 0.000007608 -0.000089132 0.000074774 0.000021293 -0.000010211 -0.000049818 -0.000014154 0.000002108 -0.000023278 -0.000020970 -0.000000262 285.0612999999998 AuxInfo=1/0/N:10,11,12,9,17,18,15,16,6,19,13,8,7,14,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s7;s6;s9;s8s11;s3;s3s4s5;s13;s13;s15;s16;s2s17s18;s9;s10;s10;s10;s5;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000295467 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:10,11,12,9,17,18,15,16,6,19,13,8,7,14,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s7;s6;s9;s8s11;s3;s3s4s5;s13;s13;s15;s16;s2s17s18;s9;s10;s10;s10;s5;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30862.inp" -scrdir="/scratch/" chk=000295467-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 000295467 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000966 0.000219 0.021705 0.008093 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.045281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.1844818640 228 524 228 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 285.0612999999998 AuxInfo=1/0/N:10,11,12,9,17,18,15,16,6,19,13,8,7,14,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s7;s6;s9;s8s11;s3;s3s4s5;s13;s13;s15;s16;s2s17s18;s9;s10;s10;s10;s5;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.434940 0.000000 7.402463 6.033137 0.000000 7.149104 7.013131 2.384198 0.000000 5.248788 8.218002 2.233109 2.373252 0.000000 2.800258 10.653496 4.630271 4.454033 2.449411 0.000000 4.116006 9.534416 3.630828 3.043717 1.423660 1.434683 0.000000 1.834193 11.924780 5.944085 5.388049 3.716645 1.415252 2.417578 0.000000 4.622719 9.888549 4.375216 2.929212 2.475722 2.485246 1.420419 2.788809 0.000000 3.059794 10.704346 4.746182 5.286185 2.953325 1.518924 2.609309 2.539748 3.903261 0.000000 4.089409 11.271202 5.766756 4.274531 3.757139 2.863398 2.448965 2.412725 1.407539 4.381082 0.000000 2.774866 12.242030 6.456201 5.364458 4.264031 2.494252 2.840438 1.405677 2.451269 3.863423 1.411616 0.000000 8.819412 4.616477 1.423718 2.967905 3.609427 6.037520 4.962446 7.324732 5.518166 6.157474 6.925705 7.743675 0.000000 6.567591 7.023476 1.423734 1.250583 1.382830 3.774371 2.523299 4.936609 3.011343 4.321442 4.417105 5.238294 2.518883 0.000000 9.616382 4.116954 2.525655 2.896430 4.381762 6.818214 5.566887 7.984177 5.785697 7.186475 7.159053 8.173646 1.414917 3.053698 0.000000 9.569850 4.105271 2.367966 4.351406 4.565001 6.868853 5.981410 8.232473 6.726037 6.697521 8.125036 8.816241 1.413955 3.724650 2.464507 0.000000 11.014681 2.795447 3.780959 4.265879 5.770181 8.214718 6.978931 9.395713 7.179481 8.514026 8.540072 9.580593 2.433585 4.461448 1.414019 2.826278 0.000000 10.972985 2.794940 3.683113 5.362067 5.911906 8.256607 7.313683 9.606447 7.955503 8.106482 9.362605 10.132399 2.443701 4.947005 2.849027 1.409524 2.458629 0.000000 11.611792 1.823401 4.210603 5.305863 6.396463 8.830261 7.722517 10.106237 8.130489 8.899572 9.525035 10.453402 2.793079 5.221314 2.440806 2.426615 1.406829 1.409641 0.000000 5.713732 9.190571 4.116470 2.183889 2.701416 3.465859 2.173530 3.879778 1.091015 4.779662 2.177252 3.442116 5.049182 2.692876 5.076113 6.364873 6.425787 7.484394 7.489512 0.000000 2.922287 11.324865 5.441295 6.018005 3.725700 2.169986 3.335459 2.840727 4.536044 1.104780 4.865126 4.185613 6.829555 5.064426 7.884797 7.299331 9.193249 8.697172 9.535030 5.444325 0.000000 2.938053 11.305834 5.428858 6.002852 3.714949 2.169906 3.328957 2.847571 4.530821 1.104909 4.864420 4.190062 6.814285 5.050745 7.861373 7.291548 9.169625 8.686944 9.517233 5.436771 1.771579 0.000000 4.162528 9.769855 3.937438 4.920693 2.557662 2.216046 2.786040 3.487341 4.199704 1.102767 4.969646 4.704945 5.306398 3.804102 6.446012 5.711660 7.714435 7.114327 7.985683 4.891915 1.775545 1.775940 0.000000 5.267114 8.218392 2.223959 3.209562 1.020245 2.596596 2.102325 3.998007 3.378712 2.523006 4.548954 4.817808 3.640187 2.027137 4.680868 4.303869 5.992984 5.705879 6.403332 3.712538 3.273444 3.264747 1.805767 0.000000 4.947276 11.681550 6.485817 4.687204 4.640102 3.958053 3.438816 3.409387 2.167838 5.475665 1.094661 2.172418 7.526480 5.081735 7.572809 8.802976 8.903865 9.968531 9.992921 2.504893 5.937681 5.936893 6.048679 5.508019 0.000000 2.884710 13.303663 7.547466 6.378133 5.356571 3.473475 3.933071 2.175558 3.448932 4.715061 2.191592 1.092791 8.826670 6.315802 9.219566 9.908540 10.620743 11.221626 11.522666 4.356698 4.912829 4.919868 5.643701 5.890371 2.525557 0.000000 9.273771 4.976298 2.810842 2.208001 4.174982 6.513776 5.160602 7.553791 5.130514 7.105865 6.447584 7.571362 2.183144 2.792596 1.090020 3.452578 2.180852 3.939041 3.432327 4.296345 7.825653 7.797417 6.505421 4.699967 6.746970 8.577473 0.000000 9.161776 4.977081 2.533332 4.827949 4.482081 6.580151 5.897075 7.983914 6.838209 6.178671 8.199591 8.726318 2.169992 3.955540 3.446235 1.093647 3.919731 2.182311 3.427181 6.647893 6.722645 6.723262 5.126644 3.986069 8.981346 9.814916 4.344272 0.000000 11.716734 2.924384 4.689212 4.719675 6.518094 8.930021 7.622685 10.032394 7.641793 9.358126 8.946930 10.083600 3.427837 5.156987 2.175515 3.919918 1.093669 3.446636 2.175079 6.781990 10.049892 10.022166 8.619207 6.856158 9.188024 11.087296 2.512268 5.013397 0.000000 11.643770 2.927753 4.546814 6.395895 6.735843 8.994675 8.155573 10.375849 8.894470 8.691203 10.296690 10.992738 3.438728 5.885636 3.942423 2.179002 3.448024 1.093416 2.180600 8.484514 9.232694 9.227100 7.648762 6.405217 10.949135 12.085297 5.032441 2.525290 4.347242 0.000000 C14H11Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:10,11,12,9,17,18,15,16,6,19,13,8,7,14,2,1,5,4,3/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s7;s6;s9;s8s11;s3;s3s4s5;s13;s13;s15;s16;s2s17s18;s9;s10;s10;s10;s5;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2289155 0.0882834 0.0824104 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= 10440 NPrTT= 52433 LenC2= 8366 LenP2D= 26476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1663.93232276120 -1663.82095705395 0.111365707247 -1664.13350300625 -0.312545952300 -1664.11231960769 0.021183398559 -1664.25349602764 -0.141176419953 -1664.29927461280 -0.045778585160 -1664.29998110669 -0.000706493889 -1664.30049819530 -0.000517088607 -1664.30051922182 -0.000021026523 -1664.30057110325 -0.000051881424 -1664.30056915738 0.000001945863 -1664.30057187249 -0.000002715111 -1664.30057182178 0.000000050713 -1664.30057191247 -0.000000090690 -1664.30057192222 -0.000000009746 -1664.30057192257 -0.000000000352 -1664.30057192262 -0.000000000056 -1664.30057192262 0.000000000003 -1664.30057192 18 1.658100782843e+03 -6.842543905616e+03 2.058958068987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788246. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 6.30D+02 1.71D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 1.32D+02 3.27D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 8.19D-01 1.25D-01. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 1.04D-03 5.40D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 2.96D-07 6.39D-05. 19 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 2.68D-11 4.50D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 3.34D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.283 -1.849 184.373 0.005 0.405 73.114 531.368 -17.187 396.358 0.029 1.276 107.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.500S 2018-04-22T18:24:46.000+02:00 -100.70990 -100.70691 -18.83467 -18.77711 -14.06714 -10.07821 -9.99190 -9.97871 -9.97492 -9.97401 -9.94661 -9.93316 -9.93096 -9.93073 -9.92565 -9.92340 -9.92309 -9.91983 -9.91555 -9.18895 -9.18592 -7.01455 -7.01172 -7.00114 -7.00067 -6.99792 -6.99761 -1.03920 -0.96543 -0.89696 -0.82010 -0.81632 -0.77346 -0.76382 -0.72621 -0.70435 -0.69840 -0.67394 -0.64535 -0.61886 -0.58639 -0.56863 -0.55874 -0.53065 -0.52203 -0.48979 -0.45900 -0.45180 -0.44007 -0.43972 -0.43539 -0.41900 -0.40780 -0.40161 -0.40105 -0.40026 -0.38763 -0.37437 -0.37190 -0.36320 -0.34903 -0.34417 -0.33883 -0.33258 -0.33193 -0.32713 -0.31176 -0.28078 -0.27982 -0.27564 -0.27310 -0.25208 -0.24979 -0.22929 -0.22368 -0.20905 -0.07050 -0.06032 -0.05365 -0.04529 -0.02549 -0.01861 -0.01167 0.03314 0.04299 0.08181 0.08325 0.09858 0.10069 0.11270 0.12176 0.12564 0.13567 0.13646 0.14319 0.14976 0.15547 0.16466 0.17172 0.17613 0.19762 0.19932 0.21438 0.21938 0.22122 0.23293 0.23946 0.24313 0.26316 0.26745 0.27042 0.27710 0.27949 0.28973 0.29157 0.30822 0.31730 0.32836 0.33187 0.33539 0.33909 0.34435 0.35008 0.35239 0.35731 0.36222 0.36420 0.37749 0.38029 0.38371 0.38984 0.39699 0.40381 0.40516 0.40846 0.41319 0.41448 0.42699 0.43413 0.44310 0.47377 0.47440 0.49629 0.50453 0.51696 0.51775 0.52876 0.55416 0.57254 0.57443 0.59534 0.59684 0.59929 0.61515 0.62348 0.65770 0.66938 0.67824 0.67993 0.68380 0.69858 0.70942 0.72104 0.72649 0.76604 0.78844 0.79325 0.79424 0.81329 0.85540 0.87043 0.88540 0.90042 0.90900 0.91391 0.93629 0.94041 0.96453 0.98810 1.00220 1.01802 1.02978 1.03937 1.05212 1.06549 1.08911 1.10848 1.16658 1.17343 1.17881 1.19376 1.23087 1.24607 1.29625 1.30074 1.37994 1.39428 1.43888 1.50550 1.69588 1.71309 5.87098 5.87157 5.90211 5.90573 5.90696 5.92952 8.79949 8.81994 22.24157 22.28235 22.36969 22.48881 22.53676 22.55106 22.56716 22.59887 22.60403 22.63719 22.66886 22.68481 22.75018 22.77168 31.47662 41.49932 41.51876 217.70079 217.72337 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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.061186 -0.055443 -0.344793 -0.253352 -0.458292 0.269575 0.330211 -0.203106 -0.352414 -0.777553 -0.219501 -0.260433 0.390572 0.238019 -0.292557 -0.392929 -0.191339 -0.179491 -0.119752 0.301780 0.264427 0.264497 0.198589 0.323789 0.236648 0.259878 0.308140 0.258916 0.257631 0.259469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O N C C C C C C C C C C C C C C -0.061186 -0.055443 -0.344793 -0.253352 -0.134503 0.269575 0.330211 -0.203106 -0.050635 -0.050040 0.017147 -0.000555 0.390572 0.238019 0.015583 -0.134012 0.066293 0.079977 -0.119752 0.00000 5.11332576e-01 -6.68065475e-01 1.28679183e-03 3.37283316e+02 -1.84850279e+00 1.84372619e+02 4.81200765e-03 4.04765421e-01 7.31136423e+01 -123.9364 -8.1348 -1.5950 0.0015 0.0016 0.0017 5.8894 9.4447 21.7036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -123.9302 8.1965 21.6715 48.6132 51.8026 62.9354 121.2668 140.3929 147.6630 184.7014 210.7235 235.8209 275.7649 292.8280 318.9951 325.5150 359.3304 376.2061 397.3955 412.7838 481.5860 496.0429 502.4656 524.4436 557.8004 599.0386 615.7453 640.4709 679.8447 688.1163 698.3520 716.1222 717.7045 775.2123 790.0939 809.5284 817.6442 834.9517 863.6414 908.8755 946.6564 958.9338 967.9622 984.6442 994.9157 1004.7689 1033.3405 1070.0326 1076.0484 1106.7908 1132.0883 1151.1673 1164.1638 1192.5279 1206.1366 1214.9311 1287.1668 1295.2790 1362.5294 1369.7877 1398.8339 1410.0551 1427.8743 1448.6082 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