Gaussian 09 GINC-KIMIK2077 CBGUSER 000142696 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 179.58139999999997 0 1 AuxInfo=1/0/N:12,13,10,11,9,7,8,3,2,5,4,6,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:30ClCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s4;s5s6;s5s7;s2;s2;s3;s3;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21201.inp" -scrdir="/scratch/" chk=000142696.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000142696 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 6 4 10 11 14 5 12 13 15 6 7 8 9 8 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.726 1.4944 1.5394 1.5393 1.0933 1.4914 1.5405 1.5404 1.0986 1.3949 1.3949 1.3949 1.3948 1.3949 1.3949 1.0863 1.0874 1.0868 1.0957 1.0956 1.0952 1.0951 1.0956 1.0957 1.0958 1.0954 1.0953 1.0954 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 10 10 11 5 5 5 12 12 13 2 2 6 3 3 8 1 1 4 4 4 9 5 5 6 5 5 7 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 14 11 14 14 12 13 15 13 15 15 6 7 7 8 9 9 4 8 8 9 16 16 6 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 112.3655 112.3778 111.6189 109.9393 105.0203 105.0274 112.4745 112.4787 108.8361 109.8171 106.433 106.4355 121.6643 118.3263 120.0095 120.0268 119.9732 120.0 121.2856 118.7186 119.9958 119.9906 121.5039 118.5055 119.9985 120.3386 119.6629 120.0056 120.9484 119.046 110.7941 110.5081 112.1395 107.8143 107.8794 107.5347 112.1374 110.5073 110.7886 107.5468 107.8775 107.8132 110.7855 110.5034 111.9792 107.8721 107.8336 107.708 111.9825 110.5 110.7948 107.7021 107.8297 107.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 14 14 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 12 12 13 13 15 15 5 5 5 13 13 13 15 15 15 5 5 5 12 12 12 15 15 15 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 9 8 9 8 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 8 1 8 9 16 9 16 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 18 -117.6839 62.3064 117.691 -62.3187 -0.005 179.9853 55.444 174.879 -65.1567 -178.5974 -59.1624 60.8019 -66.0831 53.3519 173.3162 65.1354 -174.887 -55.4575 -60.8162 59.1614 178.5909 -173.3259 -53.3483 66.0812 62.298 -117.6973 -62.3288 117.676 179.9818 -0.0135 55.0931 174.5917 -65.3343 -178.8287 -59.3301 60.7439 -64.0042 55.4943 175.5684 65.3302 -174.6034 -55.1008 -60.7457 59.3207 178.8234 -175.5685 -55.5021 64.0005 -0.044 179.9948 179.9659 0.0047 179.9953 0.0087 -0.0142 179.9991 -180.0 0.0117 -0.0047 -179.9931 179.9905 0.0009 -0.0047 -179.9944 -179.9574 0.0311 0.0047 179.9932 0.0142 -179.996 -179.9987 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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= 6786 NPrTT= 33219 LenC2= 6316 LenP2D= 20899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.68D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00236 0.00245 0.00273 0.00840 0.00880 0.01565 0.01657 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.03802 0.03858 0.04781 0.04938 0.05401 0.05402 0.05406 0.05412 0.05482 0.05483 0.05506 0.05510 0.05810 0.05812 0.13181 0.15665 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16042 0.16106 0.16144 0.16859 0.16874 0.18285 0.18461 0.22111 0.23471 0.24959 0.25089 0.26499 0.27549 0.28479 0.28576 0.28618 0.29401 0.33128 0.33476 0.33898 0.34157 0.34160 0.34164 0.34170 0.34178 0.34190 0.34197 0.34202 0.34211 0.34226 0.34235 0.34586 0.34940 0.35164 0.35236 0.35429 0.42126 0.43421 0.45989 0.46430 0.46833 0.51494 RFO step: Lambda=-8.14183049D-07. 1 2 0.00083227 0.00000051 0.00000050 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.48137 2.89229 2.93324 2.93324 2.08857 2.89360 2.93322 2.93323 2.09554 2.67532 2.68561 2.67809 2.67826 2.65875 2.66368 2.07221 2.06853 2.07232 2.08742 2.08955 2.09020 2.09020 2.08955 2.08742 2.08760 2.08972 2.08999 2.08999 2.08972 2.08760 1.94122 1.94122 1.88106 1.93942 1.87886 1.87886 1.94788 1.94785 1.87231 1.93460 1.87869 1.87869 2.16593 2.10482 2.01243 2.10992 2.11870 2.05456 2.09662 2.03000 2.15656 2.13506 2.06666 2.08146 2.09556 2.10501 2.08262 2.11220 2.08314 2.08785 1.94017 1.92457 1.94332 1.88939 1.88347 1.88085 1.94333 1.92456 1.94018 1.88084 1.88347 1.88939 1.94181 1.92881 1.93805 1.89115 1.88138 1.88053 1.93804 1.92881 1.94181 1.88054 1.88138 1.89115 -2.05563 1.08596 2.05572 -1.08587 0.00005 -3.14154 1.00138 3.09697 -1.09929 -3.10897 -1.01338 1.07355 -1.05563 1.03996 3.12688 1.09927 -3.09700 -1.00141 -1.07358 1.01334 3.10894 -3.12691 -1.03999 1.05560 1.08762 -2.05399 -1.08781 2.05376 3.14150 -0.00011 0.99074 3.09245 -1.10484 -3.10962 -1.00791 1.07799 -1.05930 1.04241 3.12831 1.10477 -3.09250 -0.99080 -1.07807 1.00784 3.10955 -3.12839 -1.04248 1.05923 0.00002 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 3.14159 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00003 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00012 -0.00020 -0.00003 -0.00003 -0.00002 -0.00015 0.00001 0.00001 -0.00002 -0.00008 -0.00001 -0.00003 -0.00005 0.00012 0.00015 -0.00006 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00008 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00016 -0.00026 0.00009 -0.00004 -0.00003 0.00007 0.00010 -0.00010 0.00000 -0.00011 0.00011 0.00000 -0.00007 0.00000 0.00007 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00005 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 0.00005 0.00006 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00002 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 0.00059 -0.00007 -0.00005 -0.00005 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00018 0.00003 0.00000 -0.00004 -0.00009 -0.00005 -0.00002 -0.00007 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00005 0.00006 -0.00011 0.00002 -0.00005 0.00003 -0.00013 -0.00014 0.00027 -0.00005 0.00008 -0.00003 -0.00020 0.00011 0.00009 0.00006 -0.00002 -0.00004 -0.00001 0.00003 0.00005 -0.00003 -0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00020 -0.00023 -0.00021 -0.00017 -0.00019 -0.00018 -0.00013 -0.00016 -0.00014 0.00021 0.00022 0.00020 0.00018 0.00019 0.00016 0.00014 0.00015 0.00013 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00018 -0.00020 -0.00018 -0.00019 -0.00021 -0.00019 -0.00017 -0.00019 -0.00017 0.00018 0.00020 0.00017 0.00019 0.00021 0.00018 0.00017 0.00019 0.00017 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 0.00018 -0.00077 -0.00009 -0.00009 -0.00003 -0.00058 0.00002 0.00002 -0.00005 -0.00027 -0.00004 -0.00008 -0.00012 0.00028 0.00035 -0.00019 -0.00010 -0.00003 0.00009 0.00003 0.00006 0.00006 0.00003 0.00009 0.00009 0.00000 -0.00002 -0.00002 0.00001 0.00009 0.00007 0.00008 0.00163 -0.00045 -0.00065 -0.00065 0.00025 0.00026 0.00077 -0.00030 -0.00050 -0.00050 0.00053 -0.00106 0.00052 -0.00018 -0.00016 0.00034 0.00033 -0.00027 -0.00006 -0.00053 0.00066 -0.00013 -0.00033 -0.00008 0.00041 0.00006 0.00011 -0.00017 -0.00007 -0.00002 0.00038 -0.00021 0.00000 -0.00009 0.00038 -0.00002 -0.00007 -0.00008 0.00000 -0.00022 0.00005 0.00000 0.00025 -0.00024 -0.00001 -0.00007 0.00026 0.00000 0.00005 -0.00008 -0.00001 -0.00024 -0.00022 -0.00023 0.00026 0.00025 0.00002 0.00001 0.00133 0.00100 0.00112 0.00115 0.00082 0.00094 -0.00029 -0.00062 -0.00049 -0.00110 -0.00098 -0.00131 -0.00092 -0.00079 -0.00112 0.00052 0.00064 0.00031 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00138 0.00111 0.00118 0.00168 0.00141 0.00148 0.00061 0.00034 0.00041 -0.00114 -0.00107 -0.00133 -0.00143 -0.00137 -0.00163 -0.00037 -0.00030 -0.00056 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 -0.00083 -0.00014 -0.00014 -0.00007 -0.00062 -0.00002 -0.00002 -0.00008 -0.00045 -0.00001 -0.00008 -0.00016 0.00019 0.00031 -0.00021 -0.00016 -0.00005 0.00005 -0.00001 0.00002 0.00002 -0.00001 0.00005 0.00006 -0.00003 -0.00005 -0.00005 -0.00003 0.00006 0.00005 0.00006 0.00158 -0.00036 -0.00066 -0.00066 0.00023 0.00024 0.00077 -0.00027 -0.00050 -0.00050 0.00058 -0.00099 0.00041 -0.00016 -0.00022 0.00037 0.00020 -0.00041 0.00021 -0.00058 0.00074 -0.00016 -0.00053 0.00003 0.00050 0.00011 0.00010 -0.00021 -0.00008 0.00001 0.00043 -0.00025 -0.00001 -0.00012 0.00043 0.00001 -0.00009 -0.00012 -0.00001 -0.00025 0.00003 0.00003 0.00029 -0.00026 -0.00002 -0.00009 0.00030 0.00003 0.00004 -0.00009 -0.00002 -0.00026 -0.00017 -0.00018 0.00021 0.00021 0.00002 0.00001 0.00113 0.00077 0.00091 0.00098 0.00063 0.00076 -0.00042 -0.00077 -0.00063 -0.00089 -0.00075 -0.00111 -0.00074 -0.00060 -0.00096 0.00066 0.00080 0.00044 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00120 0.00091 0.00100 0.00149 0.00120 0.00129 0.00044 0.00015 0.00024 -0.00096 -0.00087 -0.00116 -0.00125 -0.00116 -0.00144 -0.00020 -0.00011 -0.00039 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.48214 2.89146 2.93310 2.93310 2.08850 2.89298 2.93320 2.93321 2.09546 2.67486 2.68560 2.67801 2.67810 2.65894 2.66399 2.07200 2.06837 2.07227 2.08748 2.08954 2.09022 2.09022 2.08954 2.08748 2.08766 2.08969 2.08995 2.08995 2.08969 2.08766 1.94128 1.94128 1.88264 1.93906 1.87820 1.87820 1.94812 1.94809 1.87308 1.93433 1.87819 1.87819 2.16651 2.10383 2.01284 2.10976 2.11849 2.05494 2.09683 2.02959 2.15677 2.13449 2.06740 2.08130 2.09503 2.10503 2.08312 2.11231 2.08324 2.08764 1.94009 1.92458 1.94375 1.88914 1.88345 1.88073 1.94376 1.92458 1.94009 1.88073 1.88345 1.88914 1.94184 1.92884 1.93834 1.89089 1.88136 1.88044 1.93833 1.92884 1.94184 1.88045 1.88136 1.89089 -2.05580 1.08579 2.05594 -1.08566 0.00007 -3.14153 1.00251 3.09774 -1.09838 -3.10798 -1.01275 1.07431 -1.05605 1.03919 3.12625 1.09837 -3.09775 -1.00252 -1.07432 1.01274 3.10798 -3.12625 -1.03919 1.05604 1.08763 -2.05398 -1.08781 2.05376 3.14151 -0.00010 0.99194 3.09336 -1.10383 -3.10813 -1.00671 1.07928 -1.05886 1.04255 3.12855 1.10381 -3.09338 -0.99195 -1.07932 1.00668 3.10810 -3.12859 -1.04259 1.05883 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000047 0.003228 0.000832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120910e-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 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 6 4 10 11 14 5 12 13 15 6 7 8 9 8 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.8423 1.5305 1.5522 1.5522 1.1052 1.5312 1.5522 1.5522 1.1089 1.4157 1.4212 1.4172 1.4173 1.4069 1.4096 1.0966 1.0946 1.0966 1.1046 1.1057 1.1061 1.1061 1.1057 1.1046 1.1047 1.1058 1.106 1.106 1.1058 1.1047 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 10 10 11 5 5 5 12 12 13 2 2 6 3 3 8 1 1 4 4 4 9 5 5 6 5 5 7 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 14 11 14 14 12 13 15 13 15 15 6 7 7 8 9 9 4 8 8 9 16 16 6 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.2238 111.2235 107.777 111.1208 107.651 107.6509 111.6054 111.6038 107.2752 110.8441 107.641 107.641 124.0989 120.5974 115.3037 120.8896 121.3927 117.7177 120.1276 116.3105 123.5619 122.3302 118.4111 119.2587 120.0665 120.608 119.3256 121.0201 119.3552 119.6247 111.1638 110.2695 111.3441 108.2541 107.9146 107.7648 111.3444 110.2694 111.1639 107.7644 107.9146 108.2542 111.2575 110.5127 111.0422 108.3549 107.7953 107.7465 111.0415 110.5128 111.2573 107.7472 107.7954 108.355 -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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 11 14 14 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 12 12 13 13 15 15 5 5 5 13 13 13 15 15 15 5 5 5 12 12 12 15 15 15 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 9 8 9 8 9 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 8 1 8 9 16 9 16 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 -117.779 62.2211 117.7843 -62.2156 0.0027 -179.9971 57.3747 177.4432 -62.9848 -178.1307 -58.0621 61.5099 -60.4834 59.5852 179.1572 62.9833 -177.445 -57.3763 -61.5115 58.0602 178.1289 -179.1588 -59.5871 60.4816 62.316 -117.6852 -62.3272 117.6716 179.9948 -0.0064 56.7652 177.1841 -63.3025 -178.168 -57.7491 61.7643 -60.6933 59.7256 179.239 63.2988 -177.1873 -56.7684 -61.7689 57.7449 178.1639 -179.2436 -59.7297 60.6893 0.001 -179.9998 -179.9991 0.0001 -180.0002 -0.0001 -0.0001 180.0 179.9988 -0.0012 0.0 180.0 -179.9988 0.0014 0.0 -179.9997 179.9992 -0.0008 0.0 180.0 0.0 179.9998 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 179.58139999999997 AuxInfo=1/0/N:12,13,10,11,9,7,8,3,2,5,4,6,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:30ClCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s4;s5s6;s5s7;s2;s2;s3;s3;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082330 0.000000 5.185247 5.774935 0.000000 2.724912 1.494372 4.281038 0.000000 3.992961 4.283586 1.491411 2.789627 0.000000 1.725991 2.523331 3.782068 1.394860 2.415995 0.000000 4.016325 2.481313 3.781614 1.394867 2.416011 2.416090 0.000000 2.690419 3.798073 2.500429 2.415920 1.394909 1.394863 2.789836 0.000000 4.515451 3.770241 2.499694 2.415855 1.394837 2.789726 1.394853 2.415990 0.000000 4.143182 1.539374 6.505141 2.520612 5.062447 3.593848 3.070494 4.749032 4.366436 0.000000 4.142636 1.539340 6.505482 2.520765 5.062742 3.594043 3.070821 4.749322 4.366706 2.521000 0.000000 5.555328 6.525656 1.540492 5.073862 2.520709 4.393312 4.742708 3.099282 3.577398 7.066659 7.503166 0.000000 5.555208 6.525777 1.540406 5.073944 2.520698 4.393541 4.742705 3.099575 3.577226 7.502961 7.067098 2.520900 0.000000 2.513841 1.093284 6.281022 2.152274 4.812457 2.634936 3.403696 4.025771 4.566018 2.106482 2.106547 6.918540 6.918796 0.000000 6.073054 6.209541 1.098584 4.750601 2.118767 4.534703 3.941448 3.394641 2.548535 6.820206 6.820650 2.130145 2.130103 6.859632 0.000000 4.894312 2.699800 4.636933 2.170102 3.390114 3.410374 1.086310 3.875880 2.138215 2.945850 2.946126 5.618484 5.618405 3.766486 4.595345 0.000000 2.820304 4.672497 2.713488 3.399067 2.158796 2.151568 3.877186 1.087363 3.403671 5.643707 5.643944 2.972000 2.972364 4.709690 3.770736 4.963242 0.000000 5.602237 4.625291 2.722736 3.394268 2.164698 3.876434 2.144482 3.407192 1.086815 5.055012 5.055307 3.820647 3.820355 5.512849 2.304341 2.440952 4.310958 0.000000 3.980396 2.183527 6.351305 2.754655 4.976879 3.528064 3.364333 4.586699 4.462046 1.095691 3.482180 6.677377 7.450749 2.485723 6.729540 3.448214 5.386046 5.189309 0.000000 4.708156 2.179873 7.571287 3.463696 6.113404 4.464023 4.093174 5.711040 5.426121 1.095634 2.760110 8.131186 8.516841 2.396532 7.901439 3.872288 6.555011 6.099844 1.770729 0.000000 4.977092 2.199987 6.463857 2.848705 5.088636 4.106800 2.872853 5.074983 4.140463 1.095225 2.797639 7.096010 7.548541 3.044551 6.601826 2.399256 6.063759 4.618727 1.771132 1.767198 0.000000 4.976406 2.199836 6.463993 2.848642 5.088718 4.106748 2.873042 5.075025 4.140571 2.797659 1.095101 7.548645 7.096109 3.044476 6.602105 2.399515 6.063741 4.618909 3.811711 3.133018 2.628900 0.000000 4.707666 2.179828 7.571573 3.463793 6.113640 4.464171 4.093405 5.711275 5.426327 2.760078 1.095628 8.516935 8.131646 2.396576 7.901816 3.872481 6.555210 6.100078 3.763970 2.545700 3.132901 1.767230 0.000000 3.979311 2.183462 6.351922 2.754890 4.977406 3.528354 3.364900 4.587185 4.462550 3.482185 1.095738 7.451171 6.678105 2.485731 6.730353 3.448709 5.386423 5.189877 4.333600 3.763995 3.811769 1.771048 1.770750 0.000000 5.688891 6.356081 2.184454 4.977542 2.753230 4.474722 4.575135 3.380040 3.511977 6.661840 7.437268 1.095755 3.482581 6.803710 2.496332 5.356868 3.459520 3.694700 6.175954 7.728976 6.626220 7.436702 8.412900 7.545603 0.000000 6.590006 7.586278 2.180607 6.120681 3.462470 5.454129 5.695842 4.124295 4.439040 8.122018 8.508484 1.095377 2.760570 7.998928 2.435791 6.515428 3.906124 4.489795 7.737895 9.194773 8.098060 8.501589 9.541163 8.421601 1.771224 0.000000 5.043410 6.513874 2.199043 5.118382 2.848820 4.183271 5.084900 2.908288 4.100552 7.130399 7.579806 1.095293 2.794115 6.735234 3.064159 6.060347 2.432706 4.570815 6.673395 8.146654 7.324309 7.780468 8.546550 7.476497 1.770724 1.769003 0.000000 5.043257 6.514022 2.199075 5.118497 2.848876 4.183535 5.084950 2.908639 4.100466 7.579736 7.130756 2.794194 1.095383 6.735514 3.064228 6.060328 2.433169 4.570643 7.476302 8.546573 7.780527 7.324313 8.147047 6.673927 3.807610 3.131429 2.621100 0.000000 6.589920 7.586451 2.180545 6.120812 3.462499 5.454350 5.695917 4.124533 4.438972 8.508277 8.122587 2.760450 1.095453 7.999207 2.435786 6.515451 3.906383 4.489628 8.421111 9.541065 8.501499 8.098324 9.195356 7.738796 3.765309 2.546900 3.131213 1.769071 0.000000 5.688843 6.356525 2.184440 4.977914 2.753402 4.475299 4.575372 3.380664 3.511905 7.437366 6.662634 3.482604 1.095683 6.804370 2.496363 5.356974 3.460154 3.694395 7.545472 8.413160 7.436807 6.626599 7.729837 6.177088 4.334900 3.765375 3.807536 1.770693 1.771230 0.000000 1.1275865 0.4163009 0.3497862 -9.90212 -9.90044 -9.89792 -9.89735 -9.87938 -9.87937 -9.87687 -9.87686 -9.18458 -7.00969 -6.99657 -6.99594 -0.82826 -0.77620 -0.74529 -0.71252 -0.66880 -0.65300 -0.61602 -0.61365 -0.57781 -0.54578 -0.52009 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.0058 0.0084 3.9527 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 0 179.58139999999997 AuxInfo=1/0/N:12,13,10,11,9,7,8,3,2,5,4,6,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:30ClCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s4;s5s6;s5s7;s2;s2;s3;s3;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215020 0.000000 5.323715 5.961408 0.000000 2.831315 1.530534 4.431226 0.000000 4.109484 4.430211 1.531226 2.900002 0.000000 1.842260 2.603134 3.855756 1.415716 2.446593 0.000000 4.119916 2.564478 3.869973 1.421164 2.460597 2.396633 0.000000 2.769680 3.907009 2.565379 2.487185 1.417182 1.406949 2.803214 0.000000 4.622258 3.875412 2.571809 2.479757 1.417274 2.781511 1.409559 2.425999 0.000000 4.275048 1.552203 6.670646 2.543999 5.187917 3.657702 3.141503 4.840509 4.453900 0.000000 4.275140 1.552203 6.670623 2.543995 5.187905 3.657736 3.141450 4.840530 4.453856 2.560275 0.000000 5.665640 6.693577 1.552196 5.206106 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3.527156 6.835971 7.611276 2.515499 6.888349 3.505226 5.472084 5.300882 0.000000 4.875812 2.195723 7.751663 3.502162 6.254578 4.561769 4.169065 5.828461 5.519614 1.105742 2.793991 8.297359 8.684326 2.496742 8.053467 3.909107 6.666350 6.195087 1.791095 0.000000 5.089207 2.209644 6.578212 2.838302 5.163005 4.123206 2.902593 5.119290 4.181371 1.106084 2.838212 7.192549 7.651927 3.095810 6.694467 2.409111 6.105160 4.669431 1.787526 1.786732 0.000000 5.089281 2.209648 6.578169 2.838290 5.162976 4.123225 2.902522 5.119296 4.181307 2.838229 1.106085 7.651963 7.192380 3.095813 6.694444 2.408986 6.105180 4.669347 3.858782 3.170884 2.668492 0.000000 4.875912 2.195724 7.751644 3.502160 6.254569 4.561804 4.169017 5.828485 5.519573 2.793975 1.105743 8.684372 8.297241 2.496754 8.053460 3.909021 6.666392 6.195027 3.804962 2.571472 3.170838 1.786730 0.000000 4.094313 2.206258 6.528062 2.790593 5.112667 3.595597 3.445106 4.684313 4.563727 3.527156 1.104617 7.611290 6.835843 2.515488 6.888367 3.505116 5.472163 5.300811 4.382597 3.804966 3.858775 1.787526 1.791096 0.000000 5.827567 6.537630 2.207506 5.121529 2.795184 4.554201 4.659018 3.449758 3.577583 6.822343 7.600465 1.104712 3.524892 6.927292 2.519944 5.453080 3.540409 3.743746 6.351958 7.907734 6.733153 7.551964 8.590930 7.717407 0.000000 6.692393 7.771394 2.198892 6.270422 3.508911 5.524139 5.798519 4.182086 4.532859 8.291218 8.678429 1.105831 2.789915 8.111684 2.502985 6.640382 3.966396 4.584140 7.917417 9.380717 8.223529 8.629871 9.726124 8.598467 1.792383 0.000000 5.092537 6.627904 2.205736 5.198379 2.843864 4.204300 5.111173 2.917842 4.121348 7.224378 7.680489 1.105977 2.830380 6.781137 3.096218 6.101514 2.459460 4.592318 6.775916 8.265643 7.370359 7.836296 8.668851 7.586197 1.786161 1.786510 0.000000 5.092583 6.627764 2.205731 5.198252 2.843798 4.204258 5.110998 2.917863 4.121186 7.680402 7.224151 2.830409 1.105977 6.781016 3.096216 6.101306 2.459635 4.592131 7.586158 8.668748 7.836212 7.370095 8.265431 6.775667 3.851191 3.163607 2.655671 0.000000 6.692445 7.771340 2.198897 6.270378 3.508899 5.524143 5.798441 4.182121 4.532783 8.678412 8.291108 2.789886 1.105830 8.111638 2.503019 6.640278 3.966492 4.584035 8.598468 9.726098 8.629866 8.223387 9.380614 7.917301 3.803178 2.566757 3.163507 1.786517 0.000000 5.827782 6.537561 2.207509 5.121476 2.795180 4.554289 4.658844 3.449915 3.577389 7.600397 6.822207 3.524889 1.104712 6.927265 2.519920 5.452834 3.540713 3.743450 7.717363 8.590858 7.551871 6.732948 7.907607 6.351845 4.383559 3.803179 3.851188 1.786162 1.792383 0.000000 1.0765883 0.3991020 0.3341689 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= 168 168 168 168 168 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 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= 6786 NPrTT= 33219 LenC2= 6277 LenP2D= 20687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.37D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -926.433215935223 -926.529741861271 -0.096525926049 -926.773808008145 -0.244066146873 -926.769937623449 0.003870384696 -926.791342758234 -0.021405134785 -926.792262807091 -0.000920048856 -926.792284592097 -0.000021785006 -926.792288603994 -0.000004011898 -926.792239889219 0.000048714775 -926.792239730649 0.000000158570 -926.792240094521 -0.000000363872 -926.792240231558 -0.000000137037 -926.792240235518 -0.000000003960 -926.792240235856 -0.000000000338 -926.792240235877 -0.000000000021 -926.792240235878 -0.000000000001 -926.792240236 16 9.237790597905e+02 -3.952354239822e+03 1.213576985466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58997847e-01 -5.90346625e-01 -7.88281107e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016252797 0.044144335 0.000009323 -0.024327571 -0.002657184 0.000029920 0.020998651 0.001416734 0.000028220 -0.022372733 0.001200496 0.000016535 0.008189307 -0.002236204 0.000012482 0.021871317 -0.030384741 -0.000035675 0.009886177 -0.006970508 -0.000021220 0.000935922 0.009828942 -0.000002504 -0.005399576 -0.009637706 0.000013617 0.001082847 -0.000197342 0.003588575 0.001109496 -0.000093343 -0.003618358 -0.000714173 -0.001936181 0.002779762 -0.000627862 -0.001847434 -0.002776797 0.003999589 0.009144898 -0.000004135 -0.000846186 -0.006880959 -0.000002423 -0.006751908 -0.002363596 0.000002596 0.003106100 0.004237553 0.000003010 0.005239110 -0.004629666 -0.000005821 0.002250230 0.002021796 0.005659815 -0.006516249 0.000918405 -0.000457736 0.001732880 -0.006960520 0.000149854 0.001731884 -0.007039220 -0.000159253 -0.006516795 0.000907265 0.000459242 0.002232691 0.002014187 -0.005639271 -0.002347008 -0.001823552 0.005628460 0.006773200 -0.000826633 -0.000244861 -0.001413984 0.006685518 -0.000234744 -0.001411311 0.006630621 0.000244185 0.006726566 -0.000818141 0.000240610 -0.002367811 -0.001847822 -0.005663408 0.044144335 0.008474500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.805052356734 -926.805094294320 -0.000041937586 -926.805092785508 0.000001508811 -926.805094912190 -0.000002126682 -926.805094924907 -0.000000012717 -926.805094929123 -0.000000004215 -926.805094929810 -0.000000000688 -926.805094929827 -0.000000000017 -926.805094929836 -0.000000000009 -926.805094930 9 9.228986508991e+02 -3.916370441718e+03 1.196132677671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -100.695758 -9.960786 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0.460442 0.461789 0.466831 0.515957 0.519583 0.546108 0.557656 0.562717 0.584364 0.614712 0.632967 0.655833 0.673097 0.709391 0.720963 0.725047 0.762255 0.799242 0.835874 0.871634 0.911424 0.922649 0.942671 0.948479 0.952827 0.971813 1.015657 1.039427 1.057461 1.071234 1.072563 1.088712 1.101788 1.107976 1.110081 1.123739 1.133999 1.136597 1.168591 1.199851 1.210614 1.220017 1.234122 1.245154 1.343901 1.375364 1.378037 1.486130 5.891676 5.923840 5.936939 8.864047 22.320549 22.524535 22.564128 22.567256 22.619397 22.620764 22.625098 22.671069 22.681578 22.691024 22.730175 22.799195 217.771122 137.016858 15.955305 15.954792 15.955343 15.958829 15.953217 15.954177 15.958693 15.954393 15.956543 15.957755 15.956598 15.957776 21.398131 20.479535 20.497293 20.497161 1.788867 2.157974 1.589937 1.408836 1.847546 1.703410 1.349406 1.348873 1.418822 1.560305 1.401533 1.405783 1.178798 1.174998 1.429011 1.168409 1.023281 1.331689 0.999740 1.373676 1.041740 1.160612 1.004294 0.993246 1.167234 1.389789 1.315249 1.205670 1.305572 1.495725 1.216582 1.382397 1.645750 2.220134 1.367357 1.514683 1.417488 1.579989 2.663008 1.073080 1.669782 1.170435 1.118852 0.968486 1.009484 1.128715 1.091815 1.174284 1.160976 1.027163 0.893092 1.158472 1.385265 0.986737 1.415281 1.025572 1.030223 0.982699 1.112244 1.142978 1.168644 1.291446 1.091747 1.301873 1.128437 1.204593 1.336082 1.432474 1.503475 1.509356 1.329634 1.539923 1.574254 1.382112 1.698834 1.075618 1.168735 1.892611 1.909328 1.525972 1.958498 1.650734 1.849720 2.244990 2.267302 2.427542 2.093769 2.076285 2.749204 2.145024 2.136358 1.801889 1.846876 1.930954 1.663024 2.658545 1.687294 2.417525 1.639504 2.464814 3.210248 2.255556 2.214049 2.312348 3.140275 2.651564 2.388538 2.514661 2.903696 3.027917 2.743696 3.063451 2.900837 3.183662 3.163163 2.972694 2.922002 2.973939 2.754777 2.919059 2.777371 2.682083 2.862083 2.565116 2.560459 2.569618 2.562533 3.016397 2.840755 3.052723 2.856274 2.529238 2.666850 2.541432 3.166647 2.906695 2.861078 3.059483 16.518750 16.580266 16.514432 34.882686 57.408093 57.413944 57.406488 57.408481 57.401167 57.397316 57.397048 57.394034 57.382219 57.387220 57.399219 57.384977 561.979952 9.228986508992D+02 PT985S 2017-07-17T18:35:17.000+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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.012821 -0.244959 -0.256037 0.725976 0.628537 -0.512681 -0.409745 -0.402370 -0.534060 -0.703029 -0.703037 -0.702792 -0.702790 0.233489 0.214588 0.244973 0.258091 0.243193 0.230463 0.216920 0.211000 0.211046 0.216921 0.230441 0.229265 0.215783 0.214298 0.214276 0.215759 0.229303 0.00000 -9.91054 -9.90919 -9.90862 -9.90626 -9.88587 -9.88586 -9.88355 -9.88354 -9.17480 -7.00026 -6.98698 -6.98670 -0.80563 -0.75933 -0.73820 -0.70932 -0.66636 -0.65296 -0.61565 -0.61332 -0.57384 -0.54212 -0.52183 -0.50206 -0.44386 -0.43825 -0.40467 -0.39323 -0.39078 -0.37953 -0.37374 -0.37258 -0.36445 -0.36340 -0.34145 -0.33820 -0.32622 -0.32131 -0.30446 -0.30250 -0.29693 -0.29061 -0.28858 -0.28198 -0.27788 -0.25749 -0.22110 -0.21108 -0.04382 -0.03576 -0.01205 0.08538 0.08620 0.09186 0.10606 0.11008 0.11499 0.11689 0.12226 0.12565 0.13989 0.14546 0.15071 0.16581 0.17178 0.17243 0.18374 0.18567 0.18829 0.18959 0.19650 0.20086 0.20196 0.21667 0.21844 0.21889 0.22687 0.25052 0.26441 0.27536 0.27797 0.27969 0.28160 0.29504 0.31025 0.31943 0.32663 0.32965 0.33584 0.34972 0.36731 0.37915 0.38025 0.38490 0.39154 0.39858 0.41239 0.42562 0.43758 0.44284 0.44490 0.45487 0.46044 0.46179 0.46683 0.51596 0.51958 0.54611 0.55766 0.56272 0.58436 0.61471 0.63297 0.65583 0.67310 0.70939 0.72096 0.72505 0.76226 0.79924 0.83587 0.87163 0.91142 0.92265 0.94267 0.94848 0.95283 0.97181 1.01566 1.03943 1.05746 1.07123 1.07256 1.08871 1.10179 1.10798 1.11008 1.12374 1.13400 1.13660 1.16859 1.19985 1.21061 1.22002 1.23412 1.24515 1.34390 1.37536 1.37804 1.48613 5.89168 5.92384 5.93694 8.86405 22.32055 22.52454 22.56413 22.56726 22.61940 22.62076 22.62510 22.67107 22.68158 22.69102 22.73017 22.79919 217.77112 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 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 -100.69576 -9.96079 -9.92068 -9.91692 -9.91269 -9.91054 -9.90919 -9.90862 -9.90626 -9.88587 -9.88586 -9.88355 -9.88354 -9.17480 -7.00026 -6.98698 -6.98670 -0.80563 -0.75933 -0.73820 -0.70932 -0.66636 -0.65296 -0.61565 -0.61332 -0.57384 -0.54212 -0.52183 -0.50206 -0.44386 -0.43825 -0.40467 -0.39323 -0.39078 -0.37953 -0.37374 -0.37258 -0.36445 -0.36340 -0.34145 -0.33820 -0.32622 -0.32131 -0.30446 -0.30250 -0.29693 -0.29061 -0.28858 -0.28198 -0.27788 -0.25749 -0.22110 -0.21108 -0.04382 -0.03576 -0.01205 0.08538 0.08620 0.09186 0.10606 0.11008 0.11499 0.11689 0.12226 0.12565 0.13989 0.14546 0.15071 0.16581 0.17178 0.17243 0.18374 0.18567 0.18829 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-0.22935 -0.65928 0.16040 -0.10579 0.22645 -0.01073 0.09002 0.08234 0.11385 0.10248 -0.18779 -0.64847 -0.36183 0.04800 -0.11159 0.11639 -0.21090 -0.27257 0.44667 0.45564 0.17501 -0.37802 -0.01541 0.33856 -0.04405 -0.02407 -0.15214 0.48722 -0.36258 -0.88235 -0.25733 -0.67681 -0.36780 -0.89546 -0.51376 0.20071 -0.08205 0.00642 -0.01713 0.25496 0.58467 0.85666 -0.21230 -1.43510 -0.81507 -0.42333 0.05980 0.91695 0.21631 0.17206 0.66117 -1.01222 0.02962 -0.68895 0.09713 0.45209 0.31283 0.11803 -0.00611 -0.02235 -0.01373 -0.01242 -0.02060 -0.04540 -0.06316 0.05166 -0.08046 -0.05539 -0.04405 0.05714 0.02589 -0.04415 0.03814 0.01359 -0.00319 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97469 1.00999 1.08590 0.93128 1.80066 1.78462 1.80232 0.22753 0.22889 0.22793 0.89576 0.69047 0.91136 0.92269 0.63848 0.98386 1.17431 0.81409 0.72137 0.60327 0.83961 0.92986 0.85411 0.06664 0.18809 0.03408 1.17432 0.81409 0.72231 0.61084 0.85019 0.91266 0.85553 0.07215 0.18745 0.03844 1.17440 0.81390 0.75453 0.39188 0.91320 0.89640 0.77071 -0.16434 -0.40576 0.19766 1.17443 0.81395 0.75760 0.40658 0.90890 0.90912 0.75347 -0.16045 -0.34466 0.20312 1.17451 0.81375 0.73763 0.79663 0.92807 0.75923 0.83591 0.13113 -0.03375 0.26968 1.17437 0.81398 0.75078 0.55083 0.92801 0.92342 0.76402 0.11447 0.12157 0.25057 1.17433 0.81394 0.74806 0.54009 0.90545 0.94159 0.78284 0.08118 0.16755 0.23965 1.17438 0.81401 0.74874 0.56942 0.91956 0.92962 0.76788 0.13957 0.18297 0.25831 1.17428 0.81433 0.72665 0.69049 0.91010 0.90708 0.88064 0.21307 0.20936 0.16576 1.17428 0.81433 0.72665 0.69050 0.91010 0.90710 0.88061 0.21307 0.20940 0.16572 1.17427 0.81433 0.72640 0.69183 0.90905 0.90916 0.88019 0.20880 0.21169 0.16528 1.17427 0.81433 0.72640 0.69183 0.90906 0.90914 0.88020 0.20880 0.21166 0.16531 0.51415 0.25310 0.51774 0.27214 0.51627 0.25209 0.51273 0.23001 0.51620 0.24926 0.51065 0.25860 0.51086 0.27422 0.51178 0.28047 0.51178 0.28047 0.51086 0.27422 0.51065 0.25860 0.51079 0.26131 0.51087 0.27581 0.51133 0.27555 0.51133 0.27554 0.51087 0.27581 0.51079 0.26131 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.084290 -0.225441 -0.237975 0.657404 0.577931 -0.412792 -0.392025 -0.394673 -0.504453 -0.691757 -0.691759 -0.691003 -0.690996 0.232750 0.210118 0.231633 0.257261 0.234540 0.230750 0.214921 0.207755 0.207753 0.214921 0.230750 0.227896 0.213320 0.213121 0.213127 0.213319 0.227894 0.00000 3.21569202e-01 -7.66814534e-01 -2.39455496e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8173 -1.9490 -0.0006 2.1135 -78.4405 -87.6857 -89.8610 1.8904 0.0006 0.0004 6.8886 -2.3567 -4.5319 1.8904 0.0006 0.0004 22.1150 -66.0032 -0.0313 14.0826 -19.2413 -0.0108 6.3179 -15.3026 -0.0164 0.0024 -3248.0078 -982.0253 -444.1618 13.7062 0.0298 48.6453 -0.0854 0.0330 -0.1055 -726.7129 -654.2392 -251.1735 -0.0276 0.0191 5.3322 0 -926.8050949 6.508E-9 9.837E-5 5.1214765,-1.7521233,-3.3693532,1.4054914,0.0004186,0.0003215 C01[X(C12H17Cl1)] 0.3215692 -0.7668145 -0.0002395 @ 0.000006124 0.000130736 -0.000000310 0.000428028 -0.000025101 -0.000000852 -0.000337017 -0.000018463 -0.000000843 0.000050261 0.000213663 0.000000005 0.000026375 -0.000009075 -0.000000235 -0.000188077 -0.000269624 0.000001043 -0.000421116 -0.000144104 -0.000000226 0.000180525 0.000129658 -0.000000124 0.000233802 0.000053358 0.000000503 -0.000003827 0.000002179 -0.000106684 -0.000004839 0.000000808 0.000107503 0.000021878 0.000013989 -0.000069711 0.000021038 0.000012891 0.000070459 -0.000171199 -0.000062343 0.000000048 0.000088485 0.000038721 -0.000000064 0.000078895 0.000016922 -0.000000101 0.000009688 -0.000045515 0.000000109 -0.000018109 0.000000057 -0.000000196 -0.000002638 0.000019271 0.000023797 -0.000011961 -0.000002537 0.000013015 -0.000010354 -0.000024122 0.000021070 -0.000010332 -0.000023234 -0.000021097 -0.000011790 -0.000002133 -0.000013166 -0.000002512 0.000019510 -0.000023906 0.000009522 -0.000014196 0.000030579 0.000004965 0.000003668 0.000015047 0.000009422 -0.000002727 0.000014676 0.000009798 -0.000002359 -0.000014766 0.000005440 0.000003851 -0.000015120 0.000009526 -0.000013750 -0.000030453 179.58139999999997 AuxInfo=1/0/N:12,13,10,11,9,7,8,3,2,5,4,6,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:30ClCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s4;s5s6;s5s7;s2;s2;s3;s3;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000142696 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H17Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.58139999999997 0 1 AuxInfo=1/0/N:12,13,10,11,9,7,8,3,2,5,4,6,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:30ClCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s4;s5s6;s5s7;s2;s2;s3;s3;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14791.inp" -scrdir="/scratch/" chk=000142696-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 000142696 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000461 0.000095 0.002508 0.000895 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.084276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.5340163387 172 392 172 53 53 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 0 179.58139999999997 AuxInfo=1/0/N:12,13,10,11,9,7,8,3,2,5,4,6,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:30ClCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s4;s5s6;s5s7;s2;s2;s3;s3;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.215021 0.000000 5.323716 5.961408 0.000000 2.831316 1.530534 4.431226 0.000000 4.109484 4.430211 1.531225 2.900002 0.000000 1.842260 2.603134 3.855757 1.415716 2.446594 0.000000 4.119915 2.564478 3.869973 1.421163 2.460597 2.396633 0.000000 2.769680 3.907009 2.565380 2.487185 1.417182 1.406950 2.803214 0.000000 4.622258 3.875412 2.571809 2.479756 1.417274 2.781511 1.409560 2.425999 0.000000 4.275048 1.552203 6.670646 2.543999 5.187917 3.657702 3.141502 4.840509 4.453899 0.000000 4.275140 1.552203 6.670622 2.543995 5.187905 3.657736 3.141449 4.840530 4.453856 2.560275 0.000000 5.665640 6.693577 1.552196 5.206106 2.550346 4.456742 4.816795 3.153033 3.638689 7.213667 7.653788 0.000000 5.665731 6.693511 1.552200 5.206050 2.550326 4.456763 4.816681 3.153101 3.638570 7.653752 7.213540 2.556020 0.000000 2.574142 1.105225 6.404268 2.144058 4.898308 2.664354 3.448781 4.069943 4.623519 2.161300 2.161299 7.020995 7.020948 0.000000 6.208387 6.374025 1.108912 4.877988 2.140752 4.587320 4.010826 3.445880 2.603169 6.963514 6.963510 2.163851 2.163856 6.968096 0.000000 4.997379 2.744737 4.738901 2.169128 3.445968 3.395518 1.096564 3.899700 2.167999 2.987256 2.987164 5.707884 5.707734 3.801148 4.680354 0.000000 2.846294 4.767676 2.785569 3.461751 2.187759 2.164778 3.897382 1.094619 3.429600 5.726201 5.726237 3.038549 3.038719 4.732879 3.839983 4.993938 0.000000 5.718870 4.736395 2.774804 3.463158 2.176022 3.878045 2.172012 3.423279 1.096625 5.149870 5.149810 3.872447 3.872283 5.583718 2.341505 2.487592 4.344704 0.000000 4.094150 2.206257 6.528079 2.790583 5.112664 3.595526 3.445164 4.684259 4.563773 1.104617 3.527157 6.835970 7.611276 2.515499 6.888348 3.505226 5.472084 5.300882 0.000000 4.875812 2.195723 7.751663 3.502162 6.254578 4.561768 4.169064 5.828460 5.519614 1.105743 2.793991 8.297358 8.684326 2.496742 8.053467 3.909107 6.666350 6.195087 1.791096 0.000000 5.089207 2.209643 6.578211 2.838301 5.163005 4.123205 2.902593 5.119289 4.181370 1.106083 2.838212 7.192548 7.651926 3.095809 6.694466 2.409110 6.105160 4.669431 1.787526 1.786733 0.000000 5.089280 2.209647 6.578168 2.838289 5.162976 4.123225 2.902521 5.119295 4.181307 2.838229 1.106085 7.651962 7.192380 3.095813 6.694443 2.408985 6.105180 4.669347 3.858782 3.170884 2.668491 0.000000 4.875912 2.195724 7.751644 3.502160 6.254569 4.561804 4.169016 5.828485 5.519573 2.793976 1.105743 8.684371 8.297240 2.496754 8.053460 3.909020 6.666393 6.195027 3.804963 2.571472 3.170837 1.786729 0.000000 4.094314 2.206258 6.528063 2.790594 5.112668 3.595597 3.445106 4.684314 4.563727 3.527157 1.104617 7.611290 6.835843 2.515488 6.888367 3.505116 5.472164 5.300811 4.382598 3.804966 3.858775 1.787526 1.791096 0.000000 5.827567 6.537629 2.207506 5.121529 2.795184 4.554201 4.659018 3.449758 3.577583 6.822343 7.600465 1.104711 3.524892 6.927292 2.519943 5.453081 3.540409 3.743746 6.351957 7.907734 6.733152 7.551964 8.590930 7.717407 0.000000 6.692393 7.771394 2.198892 6.270422 3.508911 5.524139 5.798520 4.182086 4.532859 8.291217 8.678429 1.105831 2.789915 8.111684 2.502985 6.640383 3.966396 4.584140 7.917417 9.380717 8.223528 8.629871 9.726124 8.598467 1.792383 0.000000 5.092536 6.627904 2.205736 5.198378 2.843864 4.204299 5.111173 2.917842 4.121348 7.224378 7.680488 1.105977 2.830380 6.781136 3.096217 6.101515 2.459459 4.592318 6.775916 8.265643 7.370358 7.836295 8.668851 7.586197 1.786161 1.786510 0.000000 5.092583 6.627764 2.205732 5.198252 2.843798 4.204258 5.110998 2.917863 4.121186 7.680402 7.224151 2.830408 1.105977 6.781016 3.096216 6.101307 2.459635 4.592132 7.586157 8.668748 7.836212 7.370095 8.265431 6.775667 3.851191 3.163607 2.655670 0.000000 6.692445 7.771340 2.198898 6.270378 3.508899 5.524144 5.798441 4.182121 4.532784 8.678412 8.291107 2.789886 1.105831 8.111638 2.503020 6.640279 3.966492 4.584035 8.598468 9.726098 8.629865 8.223387 9.380614 7.917302 3.803178 2.566757 3.163506 1.786517 0.000000 5.827782 6.537560 2.207509 5.121475 2.795180 4.554290 4.658843 3.449915 3.577389 7.600396 6.822206 3.524889 1.104712 6.927265 2.519920 5.452833 3.540713 3.743449 7.717362 8.590857 7.551870 6.732947 7.907607 6.351845 4.383559 3.803180 3.851188 1.786163 1.792384 0.000000 C12H17Cl 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 0 179.58139999999997 AuxInfo=1/0/N:12,13,10,11,9,7,8,3,2,5,4,6,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:30ClCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4;s4;s5s6;s5s7;s2;s2;s3;s3;s2;s3;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0765882 0.3991020 0.3341689 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= 6786 NPrTT= 33219 LenC2= 6277 LenP2D= 20687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.37D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -926.482045095072 -926.566020690965 -0.083975595892 -926.787296899094 -0.221276208129 -926.780931442947 0.006365456147 -926.803817708605 -0.022886265657 -926.805040013993 -0.001222305389 -926.805066703677 -0.000026689684 -926.805076116588 -0.000009412911 -926.805077158031 -0.000001041443 -926.805105503179 -0.000028345148 -926.805105690543 -0.000000187364 -926.805105650554 0.000000039989 -926.805105752031 -0.000000101477 -926.805105757157 -0.000000005126 -926.805105757658 -0.000000000500 -926.805105757683 -0.000000000025 -926.805105757672 0.000000000011 -926.805105758 17 9.228984924499e+02 -3.916370127513e+03 1.196132512967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. 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= 14878 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= 6.78D-15 1.08D-09 XBig12= 2.56D+02 7.96D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 6.42D+01 1.39D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 2.14D-01 4.96D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 5.74D-05 8.75D-04. 49 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 8.35D-09 8.80D-06. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 8.37D-13 9.60D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 5.52D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.202 2.395 140.145 0.000 0.001 94.912 284.419 12.445 282.624 0.002 0.006 139.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1389.300S 2017-07-17T18:41:15.000+02:00 -100.69576 -9.96079 -9.92069 -9.91693 -9.91270 -9.91054 -9.90919 -9.90863 -9.90626 -9.88587 -9.88586 -9.88355 -9.88354 -9.17481 -7.00026 -6.98699 -6.98670 -0.80563 -0.75934 -0.73820 -0.70933 -0.66636 -0.65296 -0.61565 -0.61332 -0.57384 -0.54212 -0.52183 -0.50206 -0.44387 -0.43826 -0.40467 -0.39323 -0.39078 -0.37953 -0.37375 -0.37258 -0.36445 -0.36340 -0.34145 -0.33820 -0.32622 -0.32131 -0.30446 -0.30250 -0.29693 -0.29061 -0.28858 -0.28198 -0.27788 -0.25749 -0.22110 -0.21108 -0.04383 -0.03576 -0.01205 0.08538 0.08620 0.09185 0.10606 0.11008 0.11499 0.11689 0.12226 0.12565 0.13989 0.14545 0.15071 0.16581 0.17178 0.17243 0.18373 0.18567 0.18830 0.18959 0.19650 0.20086 0.20196 0.21667 0.21844 0.21889 0.22687 0.25052 0.26441 0.27536 0.27797 0.27969 0.28160 0.29505 0.31024 0.31944 0.32663 0.32966 0.33585 0.34970 0.36731 0.37916 0.38022 0.38491 0.39154 0.39858 0.41238 0.42560 0.43757 0.44284 0.44489 0.45488 0.46043 0.46179 0.46682 0.51596 0.51959 0.54609 0.55765 0.56271 0.58436 0.61471 0.63296 0.65584 0.67310 0.70939 0.72096 0.72503 0.76224 0.79923 0.83587 0.87164 0.91141 0.92264 0.94266 0.94848 0.95282 0.97181 1.01565 1.03943 1.05746 1.07122 1.07257 1.08871 1.10178 1.10798 1.11008 1.12374 1.13400 1.13661 1.16860 1.19985 1.21061 1.22002 1.23412 1.24515 1.34390 1.37536 1.37803 1.48613 5.89168 5.92383 5.93695 8.86404 22.32055 22.52453 22.56413 22.56726 22.61940 22.62076 22.62510 22.67107 22.68158 22.69102 22.73017 22.79919 217.77112 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.084341 -0.225500 -0.238073 0.657234 0.577785 -0.412673 -0.391987 -0.394642 -0.504369 -0.691677 -0.691680 -0.690935 -0.690928 0.232760 0.210141 0.231654 0.257276 0.234527 0.230742 0.214910 0.207743 0.207742 0.214910 0.230742 0.227892 0.213312 0.213113 0.213119 0.213311 0.227890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl C C C C C C C C C C C C -0.084341 0.007260 -0.027932 0.657234 0.577785 -0.412673 -0.160333 -0.137366 -0.269842 -0.038281 -0.038285 -0.036618 -0.036608 0.00000 -3.49650763e-01 -7.54536656e-01 -2.18855382e-05 1.81202077e+02 2.39454783e+00 1.40144566e+02 4.10514168e-04 1.00280953e-03 9.49121536e+01 -13.1900 -1.1840 -0.0029 -0.0024 -0.0011 8.4409 13.3745 26.6549 68.7253 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 11.3021 26.5866 68.7237 125.8759 142.6468 171.9730 182.4719 212.9665 217.1895 224.1981 237.6779 246.6189 292.7588 316.0185 356.3673 384.6232 432.5476 444.6506 461.9026 475.8908 565.4147 624.5905 660.8379 678.4832 742.6895 810.5242 838.6671 885.1436 890.6925 899.3340 916.6114 918.4193 954.5748 955.9180 960.8669 1019.7928 1059.2900 1065.4212 1113.3260 1115.4901 1124.2954 1151.5687 1171.4793 1211.0526 1227.2878 1268.8018 1302.9898 1307.8820 1318.0540 1342.2227 1376.7349 1377.1612 1381.7843 1395.6172 1396.6111 1402.8431 1466.5956 1467.4225 1467.7989 1468.1428 1474.7203 1479.7589 1480.0634 1486.0519 1494.9013 1560.9522 1615.4890 2974.7294 2975.3023 2977.6320 2978.2168 2981.6126 3023.9710 3067.4385 3067.5373 3075.1177 3077.1051 3078.4590 3079.4602 3082.7892 3084.1981 3115.9716 3139.5508 3151.2230 2.7919 2.9658 3.0247 3.6128 3.5370 4.6585 2.5171 1.0915 1.1679 2.2696 1.1613 1.1247 3.5683 2.5174 2.9884 8.3067 3.3132 3.0649 3.8642 2.9087 2.7310 3.3880 4.6717 3.6194 3.3078 4.1521 1.4232 1.5189 2.5368 2.7067 1.1819 1.1845 1.4447 1.4544 1.3764 3.2771 1.5954 1.5658 2.5409 2.6418 1.7132 2.0758 1.4649 1.5422 2.5637 1.5463 2.3277 1.3283 1.3017 1.5184 1.1939 1.1948 3.1482 1.2110 1.2969 2.1101 1.0467 1.0443 1.0510 1.0488 1.5632 1.0489 1.0497 1.0601 1.5412 6.3004 7.1806 1.0349 1.0348 1.0354 1.0355 1.0843 1.0847 1.0999 1.1001 1.0992 1.0985 1.1006 1.1005 1.0998 1.0994 1.0867 1.0960 1.0920 0.0002 0.0012 0.0084 0.0337 0.0424 0.0812 0.0494 0.0292 0.0325 0.0672 0.0387 0.0403 0.1802 0.1481 0.2236 0.7240 0.3652 0.3570 0.4857 0.3881 0.5144 0.7787 1.2020 0.9817 1.0750 1.6071 0.5898 0.7011 1.1857 1.2898 0.5851 0.5887 0.7756 0.7830 0.7487 2.0080 1.0547 1.0472 1.8556 1.9368 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