Gaussian 09 GINC-KIMIK2024 CBGUSER 000255006 EM64L-G09RevD.01 13-Feb-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 313.0713999999998 0 1 AuxInfo=1/0/N:18,19,14,17,15,13,11,12,8,10,7,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s6s11;s9;s8;s12s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s13;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12335.inp" -scrdir="/scratch/" chk=000255006.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 000255006 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 17 17 18 18 19 20 21 21 21 9 16 16 20 12 20 29 8 9 11 10 14 13 16 17 12 22 15 15 23 18 24 25 19 26 19 27 28 21 30 1.759 1.759 1.3771 1.4208 1.2022 1.2071 1.437 1.4031 1.0213 1.4634 1.4065 1.4082 1.4111 1.4087 1.4099 1.4691 1.4086 1.4004 1.0902 1.4175 1.3833 1.0923 1.3921 1.0894 1.0991 1.3906 1.0948 1.4042 1.0915 1.0895 1.5406 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 12 20 8 8 9 7 7 10 3 3 7 8 8 16 7 7 12 6 6 11 9 9 15 8 8 18 12 12 13 3 3 4 10 10 19 14 14 19 17 17 18 5 5 6 1 1 1 2 2 20 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 16 20 29 29 9 11 11 10 14 14 7 13 13 16 17 17 12 22 22 11 15 15 15 23 23 18 24 24 13 25 25 4 10 10 19 26 26 19 27 27 18 28 28 6 21 21 2 20 30 20 30 30 120.9297 125.2714 115.2972 119.4314 118.7172 123.5206 117.7622 118.3609 122.7676 118.8715 123.0082 114.5765 122.4153 121.4926 120.3766 118.1308 120.3324 118.8059 120.8617 117.3323 121.9539 120.7138 119.0449 119.2596 121.6955 120.3226 119.7771 119.9003 119.7314 120.3147 119.9538 112.8188 117.4913 129.6899 120.0454 119.1319 120.8227 120.6103 119.8659 119.5238 119.7736 120.2609 119.9656 124.7951 121.7575 113.4475 108.8115 107.3005 108.9105 107.3007 108.9107 115.4379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 16 16 9 9 20 20 29 29 12 12 29 29 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 3 3 7 7 8 8 17 17 8 8 16 16 7 7 22 22 6 6 11 11 9 9 23 23 8 8 24 24 10 10 26 26 14 14 27 27 5 5 5 6 6 6 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 9 9 16 16 12 12 12 12 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 7 13 4 10 11 15 11 15 5 21 5 21 10 14 10 14 3 13 3 13 12 22 12 22 16 17 16 17 18 24 18 24 15 23 15 23 3 4 3 4 19 26 19 26 6 15 6 15 13 25 13 25 12 25 12 25 19 27 19 27 18 28 18 28 17 28 17 28 1 2 30 1 2 30 0.0017 -179.998 -179.9929 -0.0045 -179.9997 0.0007 -0.0035 179.9969 0.0122 179.9853 -179.9838 -0.0107 -0.0011 179.9982 179.9999 -0.0007 0.0013 -179.9991 -179.9997 -0.0001 179.9992 -0.0004 0.0002 -179.9994 -0.0019 179.999 179.9987 -0.0004 -179.9991 0.0006 0.0002 179.9999 179.9995 -0.0004 -0.0002 179.9999 0.0047 179.9907 -179.9962 -0.0101 0.0005 179.9999 -179.9987 0.0007 -179.9998 -0.0001 -0.0002 179.9994 179.9995 0.0003 -0.0001 -179.9993 0.0003 179.9994 -179.9998 -0.0007 0.0 180.0 -179.9998 0.0002 -0.0003 179.9996 -179.9997 0.0002 0.0001 -179.9998 -179.9999 0.0002 -58.4014 58.3909 179.9949 121.6246 -121.5831 0.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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= 11628 NPrTT= 59119 LenC2= 9425 LenP2D= 30106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.01202 0.01229 0.01403 0.01425 0.01601 0.01647 0.01724 0.01736 0.01749 0.01822 0.01915 0.01951 0.01997 0.02033 0.02051 0.02058 0.02068 0.02091 0.02107 0.02113 0.02123 0.02155 0.02166 0.03679 0.07150 0.09865 0.13162 0.15809 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16021 0.18660 0.21641 0.22007 0.22560 0.22954 0.23224 0.23396 0.23827 0.24237 0.24661 0.24772 0.25000 0.25001 0.25151 0.25627 0.26447 0.28868 0.29712 0.32104 0.33510 0.34203 0.34317 0.34573 0.34645 0.34762 0.34856 0.34877 0.35281 0.36151 0.38013 0.39219 0.39998 0.41209 0.41262 0.42997 0.43681 0.43853 0.44122 0.44363 0.45120 0.45388 0.46030 0.47255 0.47623 0.47932 0.55467 0.91985 1.03361 RFO step: Lambda=-7.86445523D-07. 1 2 3 0.00114500 0.00000123 0.00000000 0.00000085 0.00000035 0.00000035 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.51606 3.51612 2.65688 2.70892 2.35225 2.37662 2.69773 2.63126 1.93329 2.78168 2.68840 2.67889 2.70470 2.68779 2.66290 2.79973 2.68291 2.66948 2.07198 2.69343 2.65165 2.06615 2.65676 2.06780 2.06109 2.65381 2.06835 2.68189 2.06989 2.06829 2.91124 2.07698 2.12838 2.23147 2.00886 2.04286 2.06827 2.16856 2.04635 2.07203 2.15158 2.05958 2.13566 2.02210 2.12542 2.13103 2.10681 2.04535 2.12033 2.08306 2.07979 2.04756 2.13963 2.09599 2.10084 2.07050 2.11185 2.11144 2.09796 2.07379 2.07742 2.09144 2.11432 2.04641 2.03100 2.20578 2.09964 2.06151 2.12204 2.10398 2.08784 2.09137 2.08491 2.10026 2.09801 2.18997 2.14060 1.95262 1.93562 1.91310 1.84795 1.91300 1.84792 2.00484 0.00000 -3.14158 3.14153 0.00003 -3.14145 0.00009 0.00014 -3.14150 -0.00133 -3.14055 3.14027 0.00105 0.00001 -3.14156 3.14157 0.00000 -0.00003 3.14156 -3.14159 -0.00001 -3.14154 0.00002 0.00002 3.14158 0.00003 -3.14156 -3.14158 0.00001 3.14157 -0.00002 -0.00001 -3.14159 3.14157 0.00000 -0.00001 -3.14158 -0.00005 -3.14153 3.14154 0.00006 -0.00001 3.14159 3.14159 0.00000 3.14152 -0.00002 -0.00003 -3.14158 -3.14154 0.00003 0.00000 3.14156 0.00001 -3.14155 3.14158 0.00002 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -1.06144 1.06679 -3.13897 2.07787 -2.07709 0.00033 -0.00001 0.00003 0.00009 -0.00007 0.00025 0.00008 0.00005 0.00010 -0.00003 0.00004 0.00003 0.00004 0.00005 0.00003 -0.00002 0.00015 0.00002 0.00005 0.00002 0.00007 0.00005 0.00001 0.00006 0.00002 -0.00004 0.00005 0.00001 0.00007 0.00001 0.00002 0.00032 -0.00005 0.00004 0.00023 -0.00011 -0.00011 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00008 0.00012 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00010 -0.00004 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00011 0.00005 -0.00016 0.00005 0.00001 0.00003 0.00001 0.00003 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 -0.00005 0.00000 0.00008 0.00004 0.00012 0.00014 -0.00016 0.00068 0.00011 0.00014 -0.00003 -0.00006 -0.00001 -0.00004 0.00019 0.00003 0.00010 0.00009 0.00001 0.00006 0.00011 0.00003 0.00007 0.00011 0.00006 0.00004 0.00005 0.00005 -0.00007 0.00006 0.00000 0.00013 0.00003 0.00004 0.00075 -0.00010 -0.00003 0.00042 -0.00014 -0.00028 -0.00004 -0.00003 0.00006 0.00004 0.00005 -0.00009 0.00010 0.00007 -0.00017 0.00010 0.00001 -0.00011 0.00005 0.00002 -0.00007 -0.00007 0.00013 -0.00007 0.00013 -0.00009 -0.00004 0.00010 -0.00001 -0.00009 -0.00001 0.00005 -0.00005 -0.00008 -0.00018 0.00026 0.00006 -0.00006 0.00000 -0.00001 -0.00002 0.00003 -0.00006 0.00001 0.00005 0.00034 0.00010 -0.00044 0.00023 -0.00004 0.00011 -0.00002 0.00012 -0.00037 0.00004 0.00005 0.00022 -0.00012 0.00003 0.00007 -0.00009 -0.00005 0.00114 -0.00115 0.00126 -0.00103 -0.00003 -0.00005 0.00001 -0.00002 0.00004 0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00005 -0.00003 -0.00002 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00013 -0.00024 0.00012 -0.00026 0.00002 0.00000 0.00003 0.00002 0.00005 0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00171 -0.00147 -0.00158 0.00050 0.00074 0.00063 -0.00028 -0.00023 0.00024 -0.00069 0.00006 -0.00013 0.00005 0.00022 -0.00004 0.00014 -0.00013 0.00006 -0.00001 -0.00003 -0.00002 0.00028 -0.00008 0.00006 -0.00001 -0.00004 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00043 -0.00004 0.00016 0.00011 -0.00014 0.00003 0.00002 0.00006 -0.00007 -0.00006 -0.00003 0.00009 -0.00009 -0.00006 0.00014 -0.00004 -0.00001 0.00004 -0.00002 -0.00006 0.00007 -0.00004 0.00002 0.00002 -0.00007 0.00002 0.00006 -0.00009 0.00001 0.00008 0.00000 0.00003 -0.00003 0.00039 0.00001 -0.00040 -0.00003 0.00008 -0.00005 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00012 0.00016 -0.00005 0.00017 0.00013 0.00001 0.00009 0.00000 -0.00040 -0.00013 -0.00014 -0.00062 0.00036 0.00014 0.00010 0.00003 0.00000 0.00006 -0.00028 0.00017 -0.00017 0.00008 0.00015 -0.00002 0.00005 -0.00010 -0.00009 -0.00001 0.00000 0.00009 0.00006 -0.00001 -0.00004 0.00017 0.00013 0.00010 0.00006 -0.00011 -0.00007 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00038 0.00071 -0.00034 0.00074 -0.00005 -0.00001 -0.00009 -0.00004 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00032 0.00067 0.00047 0.00064 0.00099 0.00080 -0.00016 -0.00010 0.00007 -0.00001 0.00017 0.00000 0.00003 0.00016 -0.00005 0.00010 0.00007 0.00009 0.00010 0.00006 -0.00001 0.00035 0.00003 0.00009 0.00006 0.00008 0.00007 0.00003 0.00010 0.00005 -0.00006 0.00008 0.00002 0.00014 0.00003 0.00005 0.00118 -0.00014 0.00013 0.00054 -0.00029 -0.00025 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00007 0.00000 -0.00007 0.00003 -0.00004 0.00001 -0.00011 0.00015 -0.00005 0.00006 -0.00008 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00007 0.00031 -0.00017 -0.00014 0.00003 0.00002 -0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00023 0.00026 -0.00049 0.00039 0.00009 0.00013 0.00007 0.00012 -0.00077 -0.00009 -0.00009 -0.00041 0.00024 0.00017 0.00018 -0.00006 -0.00006 0.00119 -0.00144 0.00143 -0.00120 0.00005 0.00010 -0.00002 0.00003 -0.00007 -0.00006 0.00000 0.00000 0.00005 0.00004 -0.00002 -0.00003 0.00011 0.00008 0.00006 0.00004 -0.00007 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00025 0.00046 -0.00022 0.00049 -0.00003 0.00000 -0.00006 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00140 -0.00081 -0.00112 0.00115 0.00174 0.00143 3.51590 3.51603 2.65695 2.70891 2.35242 2.37663 2.69775 2.63142 1.93324 2.78178 2.68846 2.67898 2.70480 2.68785 2.66289 2.80008 2.68294 2.66957 2.07204 2.69351 2.65172 2.06618 2.65686 2.06785 2.06102 2.65389 2.06837 2.68203 2.06992 2.06834 2.91242 2.07684 2.12851 2.23201 2.00857 2.04261 2.06825 2.16859 2.04634 2.07201 2.15160 2.05958 2.13568 2.02211 2.12540 2.13110 2.10681 2.04528 2.12037 2.08302 2.07980 2.04746 2.13978 2.09595 2.10090 2.07042 2.11186 2.11146 2.09795 2.07378 2.07742 2.09152 2.11425 2.04672 2.03083 2.20564 2.09967 2.06153 2.12199 2.10396 2.08786 2.09136 2.08489 2.10023 2.09806 2.19019 2.14086 1.95213 1.93602 1.91319 1.84808 1.91307 1.84804 2.00406 -0.00008 3.14151 3.14112 0.00027 -3.14128 0.00027 0.00008 -3.14156 -0.00013 3.14120 -3.14148 -0.00015 0.00006 -3.14146 3.14156 0.00003 -0.00010 3.14150 3.14159 0.00000 -3.14149 0.00006 0.00001 3.14155 0.00014 -3.14148 -3.14152 0.00005 3.14150 -0.00006 -0.00003 -3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00030 -3.14107 3.14132 0.00055 -0.00004 3.14159 3.14153 -0.00003 3.14154 -0.00001 0.00000 -3.14155 -3.14155 0.00003 0.00000 3.14157 0.00000 -3.14157 3.14159 0.00002 0.00000 -3.14157 3.14156 -0.00002 0.00001 -3.14158 3.14157 -0.00002 0.00001 -3.14159 3.14158 -0.00001 -1.06283 1.06599 -3.14009 2.07901 -2.07535 0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000054 0.004679 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.339382e-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 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 17 17 18 18 19 20 21 21 21 9 16 16 20 12 20 29 8 9 11 10 14 13 16 17 12 22 15 15 23 18 24 25 19 26 19 27 28 21 30 1.8606 1.8607 1.406 1.4335 1.2448 1.2577 1.4276 1.3924 1.0231 1.472 1.4226 1.4176 1.4313 1.4223 1.4091 1.4816 1.4197 1.4126 1.0964 1.4253 1.4032 1.0934 1.4059 1.0942 1.0907 1.4043 1.0945 1.4192 1.0953 1.0945 1.5406 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001 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 9 12 12 20 8 8 9 7 7 10 3 3 7 8 8 16 7 7 12 6 6 11 9 9 15 8 8 18 12 12 13 3 3 4 10 10 19 14 14 19 17 17 18 5 5 6 1 1 1 2 2 20 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 16 20 29 29 9 11 11 10 14 14 7 13 13 16 17 17 12 22 22 11 15 15 15 23 23 18 24 24 13 25 25 4 10 10 19 26 26 19 27 27 18 28 28 6 21 21 2 20 30 20 30 30 121.9474 127.8539 115.099 117.0471 118.5034 124.2493 117.2473 118.7183 123.2765 118.0052 122.3644 115.8578 121.7778 122.099 120.7113 117.1897 121.4862 119.3504 119.1634 117.3168 122.5916 120.0916 120.3695 118.6307 120.9998 120.9767 120.204 118.8193 119.0276 119.8306 121.1418 117.2505 116.3675 126.382 120.3006 118.1157 121.5837 120.5493 119.6242 119.8265 119.4568 120.3361 120.2071 125.4758 122.6474 111.8766 110.9031 109.6125 105.88 109.6071 105.8778 114.8688 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 9 9 20 20 29 29 12 12 29 29 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 3 3 7 7 8 8 17 17 8 8 16 16 7 7 22 22 6 6 11 11 9 9 23 23 8 8 24 24 10 10 26 26 14 14 27 27 5 5 5 6 6 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 9 9 16 16 12 12 12 12 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 7 13 4 10 11 15 11 15 5 21 5 21 10 14 10 14 3 13 3 13 12 22 12 22 16 17 16 17 18 24 18 24 15 23 15 23 3 4 3 4 19 26 19 26 6 15 6 15 13 25 13 25 12 25 12 25 19 27 19 27 18 28 18 28 17 28 17 28 1 2 30 1 2 0.0003 180.0006 179.9961 0.002 -179.9918 0.0052 0.008 -179.9949 -0.0759 180.0598 -180.0758 0.0599 0.0007 -179.9981 179.9989 0.0 -0.0017 179.9979 180.0 -0.0004 -179.9968 0.0009 0.0014 179.999 0.0016 -179.9983 -179.9995 0.0006 179.9984 -0.001 -0.0004 -179.9998 179.9989 0.0001 -0.0007 -179.9995 -0.0029 -179.9964 179.997 0.0035 -0.0004 179.9997 179.9997 -0.0002 179.9957 -0.0014 -0.0019 -179.999 -179.9967 0.0014 0.0002 179.9984 0.0008 -179.9973 179.9995 0.0014 0.0001 -179.9996 179.9995 -0.0002 0.0 -180.0001 179.9999 -0.0002 0.0001 -179.9998 179.9998 -0.0001 -60.8158 61.1227 -179.8499 119.053 -119.0085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 0 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,13,11,12,8,10,7,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s6s11;s9;s8;s12s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s13;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860752 0.000000 8.863758 8.863105 0.000000 10.965020 10.964321 2.188394 0.000000 3.058191 3.058112 6.420350 8.602358 0.000000 3.690515 3.690162 5.582032 7.611676 2.314986 0.000000 7.258157 7.257484 2.446384 4.065867 5.295300 3.727071 0.000000 8.473269 8.472538 2.862671 3.657124 6.710273 4.953450 1.463359 0.000000 7.549299 7.548675 1.377095 3.460472 5.187555 4.207139 1.406474 2.469299 0.000000 9.683163 9.682410 2.470654 2.420628 7.717144 6.179107 2.468663 1.411070 2.809455 0.000000 5.996819 5.996198 3.698037 5.466127 4.308803 2.423669 1.408246 2.529950 2.409673 3.783079 0.000000 4.933409 4.932911 4.145091 6.190859 2.927475 1.437036 2.436419 3.800768 2.770839 4.902846 1.400393 0.000000 6.747989 6.747482 2.345083 4.529990 4.126331 3.749909 2.468229 3.785412 1.409946 4.217264 2.818798 2.422363 0.000000 8.665325 8.664590 4.271085 4.843054 7.306109 5.258691 2.521390 1.408727 3.777063 2.428014 3.003512 4.402607 4.985891 0.000000 5.404650 5.404222 3.620109 5.800855 2.801503 2.496101 2.835572 4.297376 2.407357 5.080938 2.449116 1.417507 1.383324 5.232744 0.000000 9.891743 9.891010 1.420846 1.202224 7.621975 6.479878 2.873850 2.512998 2.434454 1.469090 4.279232 5.077099 3.675815 3.788675 4.836779 0.000000 10.891052 10.890270 3.747278 2.918274 9.060947 7.396467 3.769428 2.446514 4.217552 1.408586 4.973110 6.195718 5.624265 2.803626 6.471844 2.468536 0.000000 9.984986 9.984226 5.099602 5.096673 8.698253 6.633484 3.787673 2.429578 4.897821 2.793118 4.394648 5.792674 6.203605 1.392150 6.574704 4.261666 2.417594 0.000000 11.026202 11.025416 4.894975 4.306154 9.493495 7.590413 4.280992 2.818405 5.080450 2.424703 5.218340 6.567642 6.476655 2.429146 7.110673 3.751290 1.390560 1.404219 0.000000 2.660717 2.660726 6.503817 8.630416 1.207148 1.403150 4.952642 6.266321 5.170527 7.421230 3.750196 2.522422 4.379767 6.651385 2.998027 7.557382 8.691918 8.030805 8.958041 0.000000 1.759032 1.759039 7.949344 10.033620 2.405885 2.462228 6.189070 7.381603 6.591118 8.636088 4.862638 3.845801 5.896318 7.533792 4.520789 8.921907 9.828112 8.863297 9.928666 1.540595 0.000000 6.044935 6.044304 4.592530 6.143597 4.841159 2.641534 2.156702 2.754438 3.397207 4.149334 1.090242 2.171656 3.909038 2.673537 3.441512 4.941402 5.129056 4.018183 5.077722 4.044645 4.860304 0.000000 7.345782 7.345327 2.534303 4.562760 4.583224 4.657150 3.443608 4.634107 2.164812 4.807877 3.910570 3.426858 1.092261 5.920963 2.166643 3.955123 6.179965 7.062392 7.178082 5.071546 6.611743 5.000756 0.000000 7.907653 7.906954 4.918274 5.792559 6.825455 4.632840 2.756543 2.166951 4.148892 3.417677 2.685341 4.039666 5.154474 1.089415 5.107827 4.674865 3.893007 2.153360 3.414520 6.034973 6.754291 1.994904 6.180532 0.000000 4.935418 4.935159 4.498129 6.684038 2.077123 2.746174 3.934672 5.396447 3.408929 6.148904 3.443459 2.188658 2.154063 6.311623 1.099126 5.799284 7.547411 7.663502 8.208963 2.690968 4.214553 4.349514 2.506105 6.127435 0.000000 11.818991 11.818200 4.067849 2.619881 9.867835 8.331038 4.632290 3.431398 4.827809 2.164302 5.919934 7.067134 6.195105 3.898343 7.186522 2.655971 1.094808 3.417257 2.166186 9.584881 10.781895 6.164206 6.594611 4.987747 8.228982 0.000000 10.312490 10.311743 6.167180 6.169940 9.287768 7.111588 4.672676 3.418007 5.877107 3.884615 5.053881 6.446632 7.130639 2.154724 7.369829 5.353062 3.403279 1.091504 2.161899 8.513673 9.188617 4.472401 8.037821 2.478753 8.437806 4.316344 0.000000 12.041804 12.041005 5.861678 4.986590 10.573208 8.638124 5.370449 3.907843 6.141103 3.415000 6.286490 7.646084 7.543692 3.413087 8.199452 4.623318 2.155806 2.164955 1.089468 10.015120 10.945774 6.085678 8.212431 4.308994 9.297508 2.500546 2.486270 0.000000 3.867948 3.867516 6.080448 7.978984 3.203940 1.021259 3.942521 4.950738 4.712974 6.283582 2.536781 2.088607 4.510231 4.974988 3.376906 6.803240 7.380927 6.293173 7.385554 2.102398 2.571921 2.307879 5.493193 4.183637 3.750282 8.381554 6.629282 8.387936 0.000000 2.368522 2.368531 8.164868 10.152143 3.344376 2.593167 6.159557 7.195887 6.787956 8.528211 4.764682 4.025750 6.308244 7.140732 4.985522 8.994628 9.620987 8.405683 9.567532 2.256896 1.115352 4.513209 7.143363 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97423 1.01156 1.09062 0.90876 1.79611 1.80308 1.78904 0.22769 0.22696 0.22823 0.84103 0.93179 0.75157 0.80215 0.92666 0.60124 0.74384 1.22401 0.97423 1.01156 1.09062 0.90876 1.79612 1.80308 1.78902 0.22769 0.22696 0.22823 0.84117 0.93183 0.75139 0.80240 0.92672 0.60093 1.13235 0.85923 0.95258 0.89718 0.99917 1.21000 1.23643 0.11623 0.37250 0.45406 1.13245 0.85919 0.97557 0.83640 1.18354 1.21045 1.01506 0.28616 0.31553 0.34870 1.13244 0.85922 0.97454 0.83428 1.31078 1.08064 1.02552 0.40564 0.18308 0.35514 1.15916 0.83110 0.82395 0.75817 0.96596 0.98193 1.16190 0.12223 0.18399 0.48869 1.17422 0.81377 0.74799 0.41852 0.92567 0.91173 0.81756 -0.16552 -0.20432 0.22838 1.17431 0.81371 0.75500 0.43329 0.91801 0.93731 0.76695 -0.16965 -0.14864 0.20755 1.17434 0.81376 0.76967 0.34402 0.82455 0.91987 0.82604 -0.00499 0.00798 0.19389 1.17424 0.81382 0.74855 0.46547 0.94221 0.89096 0.81643 -0.16722 0.00302 0.23841 1.17424 0.81395 0.73907 0.60099 0.91785 0.93396 0.80550 0.19306 0.19752 0.25853 1.17435 0.81398 0.76082 0.31669 0.83511 0.92489 0.82420 -0.10242 -0.26179 0.19898 1.17432 0.81400 0.74948 0.56604 0.91566 0.95583 0.76871 0.03716 0.15857 0.23529 1.17431 0.81399 0.75049 0.53731 0.94609 0.92330 0.77091 0.12781 0.07860 0.23820 1.17433 0.81401 0.75061 0.58631 0.97488 0.90655 0.75415 0.09530 0.05647 0.22403 1.17449 0.81376 0.80058 0.21253 0.80224 0.92842 0.76811 0.11905 0.17565 0.15938 1.17437 0.81395 0.75540 0.57255 0.94556 0.94176 0.73159 0.14454 0.07020 0.20977 1.17440 0.81405 0.75747 0.53145 0.92425 0.95328 0.73593 -0.03163 0.15354 0.23020 1.17437 0.81412 0.75558 0.52627 0.94208 0.92848 0.75536 0.10605 -0.00641 0.23501 1.17444 0.81415 0.78779 0.17470 0.86723 0.88371 0.76941 0.01306 -0.00273 0.16140 1.17438 0.81388 0.71555 0.96910 0.85441 0.97565 0.77285 0.17892 0.31249 0.09277 0.51953 0.26043 0.50970 0.21693 0.52095 0.25300 0.50005 0.18328 0.51018 0.21300 0.51698 0.24440 0.51682 0.23791 0.49654 0.19804 0.50314 0.17676 -1.1163 7.6391 0.0016 7.7203 -155.8502 -127.2868 -137.8005 -7.3457 0.0018 0.0031 -15.5377 13.0257 2.5120 -7.3457 0.0018 0.0031 -428.3133 11.1690 -0.0361 -60.7972 117.5774 0.0151 -85.8451 -23.0025 0.0048 0.0057 -13026.5257 -1618.7277 -435.1816 -460.2123 0.0074 -349.9627 -0.0371 -0.0147 -0.0856 -2392.8288 -2163.7578 -386.2539 -0.0047 -0.0227 -48.2968 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 0 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,13,11,12,8,10,7,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s6s11;s9;s8;s12s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s13;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065012 0.000000 9.054398 9.055364 0.000000 11.219224 11.219987 2.288756 0.000000 3.235582 3.238169 6.592903 8.870361 0.000000 3.760904 3.760444 5.638326 7.748106 2.356500 0.000000 7.340156 7.340224 2.478310 4.167517 5.411123 3.744678 0.000000 8.526440 8.526134 2.879659 3.713162 6.830426 4.979821 1.472002 0.000000 7.698537 7.699322 1.405961 3.582799 5.321577 4.233715 1.422638 2.487843 0.000000 9.779903 9.779915 2.477175 2.435617 7.866266 6.226235 2.497998 1.431268 2.838632 0.000000 6.042014 6.041718 3.737458 5.578699 4.389885 2.425779 1.417606 2.554444 2.424904 3.825891 0.000000 5.022959 5.023201 4.211189 6.341684 3.000097 1.427576 2.469204 3.842720 2.807386 4.964731 1.412630 0.000000 6.939576 6.940894 2.385494 4.672677 4.259246 3.764290 2.474075 3.798456 1.409146 4.246144 2.814448 2.437485 0.000000 8.680058 8.679102 4.300946 4.880316 7.430051 5.302894 2.547010 1.422316 3.813486 2.446070 3.050268 4.462023 5.016851 0.000000 5.580530 5.581741 3.686775 5.964438 2.906547 2.502292 2.867762 4.338200 2.440079 5.140360 2.458863 1.425303 1.403191 5.291103 0.000000 10.061027 10.061629 1.433500 1.244760 7.804173 6.550863 2.926063 2.548945 2.482852 1.481552 4.340278 5.160849 3.727685 3.825647 4.918129 0.000000 10.972953 10.972695 3.760885 2.880455 9.217617 7.454117 3.808986 2.477849 4.257851 1.419735 5.028475 6.268491 5.664410 2.824416 6.542213 2.476469 0.000000 9.995363 9.994245 5.135507 5.107612 8.835782 6.691122 3.828552 2.461281 4.947681 2.818574 4.455154 5.866042 6.248932 1.405897 6.647713 4.298875 2.438540 0.000000 11.074743 11.073980 4.925915 4.284166 9.650641 7.657892 4.330479 2.859298 5.134291 2.449424 5.286333 6.650765 6.528349 2.453354 7.192179 3.777829 1.404335 1.419196 0.000000 2.785582 2.785521 6.605173 8.814503 1.257655 1.392404 4.991123 6.304671 5.235528 7.489104 3.759035 2.533050 4.450261 6.691510 3.051447 7.663451 8.764595 8.082328 9.028874 0.000000 1.860617 1.860652 8.012187 10.164676 2.458749 2.431187 6.169941 7.349206 6.617691 8.638046 4.815250 3.823198 5.947457 7.488044 4.561182 8.976670 9.826497 8.822796 9.913544 1.540560 0.000000 6.005823 6.004807 4.642944 6.259101 4.885571 2.620570 2.176120 2.795676 3.423980 4.209866 1.096445 2.169620 3.910810 2.738285 3.447152 5.016831 5.204287 4.096776 5.165374 4.011055 4.751432 0.000000 7.574207 7.575972 2.564501 4.707914 4.718684 4.672424 3.449521 4.645952 2.158152 4.832184 3.907385 3.439765 1.093359 5.950288 2.178234 3.997922 6.215862 7.105653 7.226281 5.152352 6.686936 5.003818 0.000000 7.904961 7.903628 4.968047 5.853211 6.951809 4.691250 2.795024 2.187752 4.201467 3.446231 2.748608 4.112780 5.202052 1.094233 5.180849 4.728198 3.918383 2.158017 3.435678 6.078367 6.704359 2.074166 6.227015 0.000000 5.165157 5.166896 4.562137 6.850040 2.188320 2.748813 3.958375 5.428863 3.435126 6.201217 3.444357 2.183496 2.177493 6.360997 1.090680 5.875568 7.610504 7.727523 8.282196 2.759932 4.293544 4.342398 2.530365 6.191624 0.000000 11.906023 11.905974 4.059451 2.527826 10.016056 8.377994 4.660427 3.454300 4.851562 2.162918 5.963958 7.127644 6.220261 3.918511 7.242366 2.636178 1.094521 3.443699 2.186367 9.651161 10.778926 6.231229 6.614561 5.012624 8.278148 0.000000 10.285350 10.283836 6.206234 6.181794 9.412831 7.166032 4.711703 3.448920 5.927299 3.913911 5.112357 6.516085 7.175086 2.167654 7.439984 5.394123 3.430594 1.095340 2.181794 8.552947 9.128381 4.547589 8.080996 2.474815 8.498628 4.353219 0.000000 12.084463 12.083575 5.894421 4.948218 10.734678 8.711647 5.424950 3.953772 6.199172 3.443544 6.360454 7.734628 7.599992 3.443444 8.285896 4.649085 2.173177 2.185188 1.094493 10.089714 10.931287 6.180454 8.264995 4.334088 9.375695 2.530411 2.514663 0.000000 3.858950 3.857542 6.124213 8.092950 3.231215 1.023055 3.947341 4.963635 4.730372 6.317433 2.531234 2.079337 4.516731 5.005056 3.382094 6.861087 7.425160 6.336758 7.439207 2.069044 2.486295 2.273954 5.501746 4.226575 3.753151 8.417100 6.670613 8.448437 0.000000 2.406036 2.406036 8.147561 10.190459 3.378860 2.538789 6.069514 7.089853 6.741907 8.451689 4.658426 3.954321 6.288663 7.024838 4.969209 8.967645 9.540370 8.294368 9.477002 2.237289 1.099091 4.347353 7.145370 6.140631 4.924550 10.544140 8.485694 10.450384 2.134704 0.000000 0.6212300 0.0965941 0.0883995 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= 227 227 227 227 227 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 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= 11628 NPrTT= 59119 LenC2= 9376 LenP2D= 29874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1775.95170460346 -1775.71682432878 0.234880274675 -1776.16667820625 -0.449853877471 -1776.20834292879 -0.041664722540 -1776.29133532277 -0.082992393972 -1776.29652546473 -0.005190141969 -1776.29752252429 -0.000997059557 -1776.29770819794 -0.000185673647 -1776.29774698966 -0.000038791721 -1776.29774927055 -0.000002280887 -1776.29777301990 -0.000023749358 -1776.29777322333 -0.000000203427 -1776.29777314613 0.000000077200 -1776.29777347515 -0.000000329020 -1776.29777349993 -0.000000024776 -1776.29777350101 -0.000000001080 -1776.29777350108 -0.000000000075 -1776.29777350113 -0.000000000045 -1776.29777350106 0.000000000066 -1776.29777350 19 1.770900946394e+03 -7.676633664129e+03 2.382947434795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.39194109e-01 3.00546635e+00 6.37675790e-04 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023822215 -0.001310957 0.044480917 0.023790283 -0.001292700 -0.044492639 0.002795064 0.000173836 -0.000005830 -0.066681224 -0.032598030 -0.000012289 0.015711182 -0.071977960 0.000002016 -0.000084492 -0.007373324 0.000008714 -0.002013950 0.006060679 0.000000805 0.011035521 -0.002483087 -0.000000764 0.013666648 -0.010306784 -0.000003914 -0.005088624 -0.004175507 -0.000009152 -0.000706409 -0.000078903 0.000000097 0.013983107 0.009970175 0.000004240 -0.009973015 0.000721889 -0.000000455 0.005557719 0.002673872 0.000001658 0.018640440 -0.008511385 0.000001513 0.038202189 0.019278078 0.000025426 -0.009358081 -0.008613065 -0.000003214 0.001036451 0.012039936 0.000001859 -0.009781489 0.004621258 0.000001215 -0.027844166 0.071775159 -0.000030458 -0.036107657 0.016554629 0.000027482 0.002942624 0.003117319 0.000000530 -0.000797781 -0.000099866 -0.000000081 0.001205203 0.002968309 0.000000603 -0.005128060 0.004972893 -0.000000502 0.000812193 -0.001205644 -0.000000060 0.000210309 0.002724288 0.000000307 -0.003147058 0.001489568 0.000000426 0.002838958 0.000813329 0.000003856 0.000461900 -0.009928006 -0.000002306 0.071977960 0.017455511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1776.32042918674 -1776.32046363988 -0.000034453144 -1776.32046226081 0.000001379067 -1776.32046404731 -0.000001786496 -1776.32046407113 -0.000000023822 -1776.32046411122 -0.000000040091 -1776.32046411176 -0.000000000534 -1776.32046411192 -0.000000000159 -1776.32046411190 0.000000000012 -1776.32046411194 -0.000000000034 -1776.32046411 10 1.769734024197e+03 -7.617762135062e+03 2.354124720681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274081. IVT= 200146 IEndB= 200146 NGot= 939524096 MDV= 492602956 LenX= 492602956 LenY= 492542979 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.09790 -0.24373 -0.00142 -0.09068 0.27393 -0.05312 0.20041 0.01002 0.59301 1.37699 0.54635 -0.00304 0.29764 0.00000 0.26469 0.76706 0.00554 -0.92904 0.18149 -0.44584 -0.00032 -0.11096 0.08698 0.23973 0.61627 0.56057 0.00157 0.87521 -0.24650 1.85245 0.52094 -1.19720 -0.04628 0.07651 -0.04943 0.69302 -0.00908 -0.10105 -1.20282 0.09808 -1.80253 1.26019 -0.14332 -0.01820 0.27826 0.72785 0.10420 0.40917 -0.15875 0.16397 0.05368 0.22120 0.17478 0.02031 0.23006 0.00000 0.02983 0.16741 -0.00006 0.00002 -0.03488 -0.00009 -0.05902 -0.08946 0.02026 0.00165 -0.16744 -0.01787 0.03033 0.02253 -0.00786 -0.00097 0.00305 -0.01699 -0.00514 0.00482 0.01330 -0.03096 -0.00372 0.03431 0.00067 -0.00541 -0.00002 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22398 0.97460 1.01163 1.09331 0.91691 1.79574 1.80374 1.78716 0.22801 0.22727 0.22878 0.83245 0.93594 0.72254 0.82013 0.96384 0.62905 0.74386 1.22398 0.97460 1.01163 1.09330 0.91692 1.79574 1.80375 1.78715 0.22801 0.22727 0.22878 0.83253 0.93599 0.72241 0.82028 0.96403 0.62883 1.13237 0.85926 0.95146 0.90372 0.98192 1.21186 1.23386 0.13022 0.37850 0.45767 1.13254 0.85912 0.97898 0.85788 1.12651 1.22900 1.01689 0.27793 0.35250 0.36364 1.13254 0.85914 0.97864 0.85873 1.30437 1.04911 1.01938 0.41854 0.21055 0.36655 1.15916 0.83110 0.82594 0.75001 0.97133 0.98677 1.15635 0.11252 0.18720 0.48122 1.17426 0.81379 0.74762 0.44308 0.92046 0.90525 0.80898 -0.16950 -0.21100 0.22832 1.17435 0.81375 0.75294 0.45983 0.90842 0.92887 0.76585 -0.17915 -0.14774 0.20978 1.17439 0.81379 0.76814 0.36850 0.80767 0.91275 0.82599 -0.01211 0.00569 0.19748 1.17429 0.81384 0.74798 0.49158 0.93305 0.88524 0.80737 -0.16188 -0.00813 0.24332 1.17427 0.81396 0.73875 0.61225 0.91112 0.92898 0.80249 0.18986 0.19356 0.26016 1.17436 0.81402 0.76113 0.31792 0.83199 0.92444 0.82199 -0.10889 -0.26080 0.19971 1.17434 0.81403 0.74981 0.56990 0.90817 0.95565 0.76636 0.02553 0.15221 0.23704 1.17435 0.81401 0.75017 0.55106 0.94016 0.91617 0.76676 0.13129 0.07419 0.24221 1.17435 0.81403 0.75164 0.59220 0.96612 0.90293 0.75243 0.11036 0.06920 0.22475 1.17457 0.81382 0.79811 0.25134 0.79426 0.90888 0.75407 0.10070 0.17411 0.16752 1.17440 0.81397 0.75604 0.58109 0.94258 0.93618 0.72666 0.14392 0.06373 0.21103 1.17443 0.81407 0.75768 0.54007 0.91587 0.94857 0.73266 -0.03155 0.14996 0.23380 1.17440 0.81414 0.75571 0.53903 0.93640 0.92230 0.74900 0.10059 0.00223 0.23751 1.17450 0.81421 0.78810 0.19001 0.85355 0.87476 0.76603 0.01594 -0.01196 0.16465 1.17459 0.81386 0.71814 0.98119 0.81375 0.96754 0.72289 0.17512 0.25384 0.12417 0.51676 0.26710 0.50874 0.21984 0.51847 0.25787 0.50347 0.17816 0.50913 0.21112 0.51490 0.24856 0.51422 0.24271 0.49618 0.19558 0.50989 0.17572 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 O N C C C C C C C C C C C C C C C H H H H H H H H H 0.061057 0.060936 -0.240847 -0.194983 -0.197542 -0.461595 0.338727 0.313100 0.137696 0.073329 -0.625397 0.524138 -0.353037 -0.360365 -0.358007 0.062616 -0.349613 -0.235555 -0.231322 0.370203 -0.745097 0.216140 0.271421 0.223653 0.318372 0.279743 0.236531 0.243074 0.308230 0.314391 0.00000 -5.86316704e-01 2.99010142e+00 9.31284339e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4903 7.6001 0.0002 7.7448 -162.8400 -127.4501 -138.3803 -8.3411 0.0025 0.0067 -19.9498 15.4400 4.5098 -8.3411 0.0025 0.0067 -454.7110 -1.4664 -0.0552 -66.7797 117.4655 0.0069 -85.3405 -25.9094 -0.0107 0.0156 -13525.2123 -1700.7668 -478.0115 -606.3350 0.1015 -457.1793 0.2165 -0.0283 0.1352 -2474.4993 -2205.9793 -411.1396 0.1557 0.0292 -75.0708 0 -1776.3204641 3.343E-9 8.077E-5 -14.8322188,11.4792803,3.3529385,-6.2014041,0.0018791,0.0049512 C01 [X(C15H9Cl2N1O3)] -0.5863167 2.9901014 0.0000931 @ -0.000030451 0.000010493 0.000006587 -0.000003628 0.000006493 -0.000039674 -0.000115383 0.000063210 0.000002162 -0.000243871 -0.000082314 0.000005234 0.000043544 -0.000068620 -0.000120848 -0.000038572 0.000026929 -0.000052480 -0.000009534 0.000003926 0.000002805 0.000004806 0.000026796 0.000000682 0.000089373 -0.000023143 0.000002196 -0.000018762 0.000117620 0.000003510 0.000005220 0.000014618 -0.000001167 0.000024402 0.000045260 -0.000014519 -0.000049530 0.000011627 -0.000000320 0.000029583 -0.000015924 -0.000000549 0.000038556 -0.000052806 -0.000002870 0.000271843 -0.000161890 -0.000012624 -0.000001194 -0.000042783 0.000000781 0.000015002 0.000054664 0.000000058 -0.000044187 0.000011104 -0.000000281 -0.000157942 -0.000190513 0.000282507 0.000300549 0.000292933 -0.000045738 0.000002019 0.000023824 -0.000001307 -0.000010191 -0.000010326 0.000000175 0.000016843 0.000012914 0.000000077 -0.000045017 0.000010106 0.000002775 -0.000007498 0.000000590 0.000000037 -0.000000975 0.000013399 0.000000207 -0.000022030 0.000006049 -0.000000013 0.000004419 -0.000027025 -0.000014525 -0.000047395 -0.000077209 -0.000002878 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,13,11,12,8,10,7,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s6s11;s9;s8;s12s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s13;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000255006 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0713999999998 0 1 AuxInfo=1/0/N:18,19,14,17,15,13,11,12,8,10,7,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s6s11;s9;s8;s12s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s13;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12873.inp" -scrdir="/scratch/" chk=000255006-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 000255006 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000392 0.000094 0.007792 0.001671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1717.5829637550 244 564 244 82 82 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 0 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,13,11,12,8,10,7,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s6s11;s9;s8;s12s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s13;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065012 0.000000 9.054398 9.055364 0.000000 11.219224 11.219986 2.288756 0.000000 3.235582 3.238168 6.592903 8.870361 0.000000 3.760905 3.760444 5.638325 7.748106 2.356501 0.000000 7.340156 7.340224 2.478310 4.167517 5.411123 3.744678 0.000000 8.526440 8.526134 2.879659 3.713162 6.830426 4.979820 1.472002 0.000000 7.698536 7.699321 1.405961 3.582799 5.321577 4.233714 1.422638 2.487843 0.000000 9.779904 9.779915 2.477175 2.435616 7.866266 6.226235 2.497998 1.431268 2.838632 0.000000 6.042014 6.041718 3.737458 5.578698 4.389885 2.425779 1.417605 2.554444 2.424904 3.825891 0.000000 5.022959 5.023201 4.211188 6.341684 3.000097 1.427576 2.469203 3.842720 2.807386 4.964731 1.412630 0.000000 6.939576 6.940894 2.385493 4.672676 4.259246 3.764291 2.474075 3.798456 1.409146 4.246144 2.814448 2.437484 0.000000 8.680058 8.679102 4.300945 4.880315 7.430050 5.302894 2.547009 1.422315 3.813485 2.446070 3.050267 4.462023 5.016850 0.000000 5.580530 5.581741 3.686775 5.964438 2.906547 2.502292 2.867763 4.338201 2.440079 5.140360 2.458864 1.425303 1.403191 5.291103 0.000000 10.061027 10.061629 1.433499 1.244759 7.804173 6.550863 2.926063 2.548946 2.482852 1.481552 4.340277 5.160848 3.727684 3.825646 4.918129 0.000000 10.972953 10.972695 3.760885 2.880454 9.217617 7.454117 3.808986 2.477848 4.257851 1.419735 5.028475 6.268491 5.664409 2.824416 6.542213 2.476469 0.000000 9.995363 9.994245 5.135507 5.107612 8.835782 6.691122 3.828552 2.461281 4.947681 2.818574 4.455154 5.866042 6.248932 1.405897 6.647714 4.298875 2.438541 0.000000 11.074743 11.073980 4.925914 4.284165 9.650640 7.657891 4.330478 2.859297 5.134291 2.449424 5.286333 6.650765 6.528348 2.453354 7.192179 3.777828 1.404335 1.419195 0.000000 2.785583 2.785520 6.605172 8.814503 1.257654 1.392405 4.991123 6.304671 5.235527 7.489104 3.759035 2.533050 4.450261 6.691510 3.051447 7.663451 8.764595 8.082328 9.028874 0.000000 1.860617 1.860652 8.012187 10.164676 2.458749 2.431187 6.169941 7.349207 6.617691 8.638047 4.815251 3.823198 5.947457 7.488044 4.561182 8.976670 9.826497 8.822796 9.913544 1.540560 0.000000 6.005823 6.004807 4.642944 6.259101 4.885571 2.620569 2.176120 2.795677 3.423980 4.209867 1.096445 2.169620 3.910810 2.738286 3.447153 5.016831 5.204287 4.096776 5.165374 4.011054 4.751432 0.000000 7.574207 7.575971 2.564501 4.707914 4.718684 4.672424 3.449521 4.645952 2.158152 4.832184 3.907385 3.439764 1.093359 5.950288 2.178234 3.997921 6.215861 7.105653 7.226280 5.152352 6.686936 5.003818 0.000000 7.904960 7.903628 4.968047 5.853211 6.951808 4.691249 2.795024 2.187752 4.201467 3.446232 2.748608 4.112780 5.202053 1.094233 5.180850 4.728198 3.918384 2.158017 3.435678 6.078366 6.704359 2.074167 6.227015 0.000000 5.165157 5.166895 4.562137 6.850040 2.188320 2.748813 3.958376 5.428864 3.435127 6.201218 3.444358 2.183496 2.177494 6.360998 1.090680 5.875568 7.610504 7.727524 8.282197 2.759932 4.293544 4.342399 2.530366 6.191625 0.000000 11.906023 11.905973 4.059451 2.527825 10.016056 8.377993 4.660427 3.454300 4.851561 2.162917 5.963958 7.127644 6.220260 3.918511 7.242367 2.636178 1.094521 3.443699 2.186367 9.651161 10.778926 6.231229 6.614561 5.012624 8.278148 0.000000 10.285350 10.283836 6.206233 6.181793 9.412830 7.166032 4.711703 3.448920 5.927299 3.913911 5.112357 6.516085 7.175085 2.167654 7.439984 5.394122 3.430594 1.095340 2.181794 8.552947 9.128381 4.547589 8.080995 2.474815 8.498628 4.353219 0.000000 12.084463 12.083576 5.894421 4.948218 10.734679 8.711647 5.424951 3.953772 6.199173 3.443545 6.360454 7.734629 7.599992 3.443445 8.285896 4.649085 2.173178 2.185188 1.094494 10.089714 10.931288 6.180455 8.264995 4.334089 9.375696 2.530411 2.514663 0.000000 3.858950 3.857542 6.124213 8.092950 3.231215 1.023055 3.947341 4.963635 4.730372 6.317433 2.531234 2.079338 4.516732 5.005056 3.382095 6.861087 7.425160 6.336758 7.439207 2.069044 2.486295 2.273953 5.501746 4.226575 3.753152 8.417100 6.670614 8.448437 0.000000 2.406037 2.406037 8.147560 10.190459 3.378860 2.538789 6.069514 7.089853 6.741907 8.451689 4.658426 3.954322 6.288664 7.024838 4.969209 8.967645 9.540370 8.294368 9.477001 2.237289 1.099091 4.347352 7.145370 6.140631 4.924551 10.544140 8.485694 10.450385 2.134703 0.000000 C15H9Cl2NO3 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 0 313.0713999999998 AuxInfo=1/0/N:18,19,14,17,15,13,11,12,8,10,7,9,21,20,16,1,2,6,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,20.1/rA:30ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s3s7;s8;s7;s6s11;s9;s8;s12s13;s3s4s10;s10;s14;s17s18;s5s6;s1s2s20;s11;s13;s14;s15;s17;s18;s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6212301 0.0965941 0.0883995 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= 11628 NPrTT= 59119 LenC2= 9376 LenP2D= 29874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.22D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1775.97268986036 -1775.11941662072 0.853273239637 -1775.86521054432 -0.745793923600 -1776.25410047533 -0.388889931009 -1776.24604768897 0.008052786361 -1776.29362714913 -0.047579460165 -1776.31882801951 -0.025200870379 -1776.32018857591 -0.001360556398 -1776.32030457867 -0.000116002762 -1776.32032601912 -0.000021440449 -1776.32046274978 -0.000136730656 -1776.32046080685 0.000001942924 -1776.32046344515 -0.000002638301 -1776.32046335435 0.000000090808 -1776.32046352912 -0.000000174773 -1776.32046353412 -0.000000005003 -1776.32046353442 -0.000000000295 -1776.32046353451 -0.000000000094 -1776.32046353451 0.000000000000 -1776.32046353 19 1.769734059205e+03 -7.617762242803e+03 2.354124756309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274477. IVT= 200542 IEndB= 200542 NGot= 939524096 MDV= 492602560 LenX= 492602560 LenY= 492542583 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= 29890 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083162. 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= 29890 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= 1.43D-14 1.08D-09 XBig12= 9.75D+02 1.91D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.43D-14 1.08D-09 XBig12= 2.88D+02 2.93D+00. 90 vectors produced by pass 2 Test12= 1.43D-14 1.08D-09 XBig12= 9.89D-01 9.02D-02. 90 vectors produced by pass 3 Test12= 1.43D-14 1.08D-09 XBig12= 1.31D-03 3.83D-03. 86 vectors produced by pass 4 Test12= 1.43D-14 1.08D-09 XBig12= 7.97D-07 8.93D-05. 22 vectors produced by pass 5 Test12= 1.43D-14 1.08D-09 XBig12= 5.86D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 1.43D-14 1.08D-09 XBig12= 7.71D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 471 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.099 -19.254 205.470 -0.024 -0.001 103.584 648.807 -28.608 461.730 -0.049 -0.012 177.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2323.300S 2018-02-13T18:44:26.000+01:00 -100.72546 -100.72546 -18.83410 -18.77424 -18.77060 -14.08551 -10.04871 -10.04627 -10.04448 -9.99660 -9.98825 -9.96173 -9.95727 -9.95293 -9.94640 -9.94303 -9.94099 -9.93782 -9.93718 -9.93429 -9.93368 -9.20400 -9.20398 -7.03056 -7.03055 -7.01608 -7.01608 -7.01518 -7.01517 -1.03002 -0.99269 -0.96030 -0.90437 -0.83772 -0.82537 -0.80478 -0.76579 -0.74542 -0.72560 -0.72196 -0.69367 -0.66241 -0.62443 -0.61192 -0.59958 -0.58393 -0.55388 -0.53520 -0.52837 -0.50879 -0.49318 -0.46477 -0.46260 -0.44181 -0.43313 -0.43027 -0.42553 -0.42209 -0.41479 -0.40974 -0.39868 -0.39563 -0.38837 -0.37974 -0.36434 -0.36160 -0.36128 -0.35531 -0.33409 -0.32727 -0.31264 -0.30317 -0.29607 -0.28771 -0.28336 -0.27958 -0.27473 -0.25991 -0.24519 -0.24097 -0.23985 -0.21719 -0.10948 -0.10273 -0.09431 -0.07768 -0.05362 -0.03313 -0.01045 0.00849 0.00996 0.04998 0.05915 0.06251 0.08045 0.09092 0.10076 0.10758 0.11358 0.11835 0.12312 0.14069 0.14816 0.16289 0.16627 0.17697 0.18166 0.18975 0.19881 0.20562 0.22009 0.22292 0.23091 0.23819 0.24184 0.24585 0.25462 0.25798 0.26416 0.26449 0.27718 0.28125 0.28683 0.29495 0.30620 0.30644 0.31246 0.32040 0.32542 0.32871 0.33998 0.34727 0.34950 0.35006 0.35888 0.36206 0.36624 0.37210 0.38390 0.38928 0.39138 0.39376 0.40506 0.40525 0.41870 0.43532 0.43588 0.45215 0.45569 0.47125 0.47731 0.49212 0.50905 0.51198 0.53046 0.53942 0.54478 0.55332 0.57021 0.57268 0.58245 0.59214 0.60630 0.61693 0.61895 0.62711 0.65555 0.66755 0.68106 0.68127 0.69716 0.70898 0.71629 0.72652 0.73697 0.73790 0.74548 0.77003 0.78684 0.82195 0.83089 0.84613 0.85168 0.86769 0.87860 0.91455 0.92600 0.93460 0.94311 0.95028 0.95548 0.97900 0.98780 0.98986 1.00038 1.00784 1.02739 1.06219 1.10183 1.11247 1.12885 1.14566 1.16117 1.17747 1.23996 1.24621 1.25452 1.31418 1.36599 1.38775 1.43508 1.47582 1.67086 1.68457 1.74553 5.85108 5.86470 5.87487 5.88011 5.88666 5.89626 8.59861 8.65975 22.22389 22.36698 22.42400 22.46605 22.51417 22.53058 22.54104 22.55992 22.59123 22.63529 22.65788 22.69915 22.71638 22.74483 22.77561 31.45610 41.51223 41.51855 41.54599 217.47438 217.53247 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 O N C C C C C C C C C C C C C C C H H H H H H H H H 0.061045 0.060922 -0.240880 -0.194973 -0.197493 -0.461491 0.338595 0.313010 0.137878 0.073244 -0.625458 0.524197 -0.353054 -0.360321 -0.357913 0.062640 -0.349518 -0.235549 -0.231342 0.369974 -0.744979 0.216151 0.271425 0.223643 0.318313 0.279742 0.236529 0.243080 0.308216 0.314366 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 20 21 Cl Cl O O O N C C C C C C C C C C C C C C C 0.061045 0.060922 -0.240880 -0.194973 -0.197493 -0.153275 0.338595 0.313010 0.137878 0.073244 -0.409307 0.524197 -0.081629 -0.136677 -0.039601 0.062640 -0.069776 0.000980 0.011738 0.369974 -0.430613 0.00000 -4.13930507e-01 3.01880089e+00 1.02992413e-03 3.60098691e+02 -1.92535385e+01 2.05470007e+02 -2.36497078e-02 -1.41561623e-03 1.03584024e+02 -18.0819 -10.0415 -0.0030 -0.0027 -0.0023 2.9873 3.0533 24.5212 42.4772 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 -17.5972 24.4849 42.4769 69.1072 79.5688 97.2845 143.4355 151.4202 164.9853 184.5387 222.9694 253.1559 261.3807 287.1695 305.7682 350.0230 388.1343 407.9315 419.4859 437.4689 443.0940 482.0855 505.9535 579.8678 602.9240 604.4990 614.0467 625.9693 648.4605 664.1111 691.0052 696.3793 718.6417 726.2281 750.9421 771.3245 784.2266 785.2302 844.7599 856.4659 877.5292 885.9553 889.1491 947.4847 960.8751 978.7223 990.8375 1007.3106 1021.6991 1049.1874 1093.6699 1125.9735 1140.5755 1180.2941 1183.8321 1192.8130 1220.0413 1234.3795 1258.1737 1271.3261 1286.7217 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