Gaussian 09 GINC-KIMIK2121 CBGUSER 000139534 EM64L-G09RevD.01 15-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 259.64459999999985 0 1 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,7,10,9,6,1,4,5,3,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26ClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s1s7;s8;s10s11;s9;s9;s13;s14;s15s16;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8944.inp" -scrdir="/scratch/" chk=000139534.chk nprocshared=8 mem=21GB #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 000139534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 2 2 2 3 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 10 3 4 5 6 9 7 8 10 18 11 19 13 14 12 12 20 21 15 22 16 23 17 24 17 25 26 1.721 1.6393 1.4501 1.4512 1.7672 1.3608 1.3844 1.3843 1.3949 1.0864 1.3947 1.0855 1.395 1.3949 1.3951 1.3949 1.0862 1.087 1.3948 1.0852 1.3948 1.0865 1.3947 1.0862 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 6 6 10 6 6 11 3 3 13 1 1 7 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 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 4 5 6 5 6 6 9 7 8 8 10 18 18 11 19 19 13 14 14 7 12 12 12 20 20 11 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 109.2276 108.0732 104.2938 121.7597 105.554 106.5527 123.3648 119.2351 119.2311 121.5338 119.23 121.1345 119.6332 119.2392 121.9794 118.7787 120.0083 119.9926 119.9991 119.99 120.0163 119.9937 120.002 120.0109 119.9869 120.0013 120.8059 119.1928 119.9984 121.2918 118.6948 119.9972 120.3166 119.6861 120.0019 120.0054 119.9919 119.9984 120.0105 119.9911 120.005 120.0002 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 5 5 2 2 2 2 8 8 2 2 7 7 6 6 18 18 6 6 19 19 3 3 14 14 3 3 13 13 1 1 7 7 8 8 20 20 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 25 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 6 6 6 6 6 6 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 7 8 7 8 7 8 13 14 10 18 10 18 11 19 11 19 1 12 1 12 12 20 12 20 15 22 15 22 16 23 16 23 11 21 11 21 10 21 10 21 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 67.5462 -66.8972 179.9989 89.9229 -90.0089 -155.0102 25.058 -24.2635 155.8046 -59.9868 120.022 -179.9296 -0.4758 0.0006 179.4545 179.9322 0.5377 0.002 -179.3926 -179.9568 -0.0022 0.581 -179.4644 -0.003 -179.8532 179.4111 -0.4392 -179.9634 -1.3925 0.0278 178.5987 179.972 -0.0456 -0.0192 179.9632 179.9558 -0.0711 0.0012 179.9743 0.0014 -179.9721 179.8517 -0.1218 -0.022 179.6651 -178.6298 1.0573 0.0047 -179.9797 -179.9778 0.0378 0.0076 179.9281 -179.6796 0.241 0.0011 -179.9195 179.9855 0.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 7088 LenP2D= 22619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.68D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00559 0.01251 0.01742 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02159 0.02160 0.02166 0.02171 0.02189 0.02226 0.02252 0.02295 0.02569 0.05887 0.10542 0.11754 0.15216 0.15686 0.15969 0.15996 0.16000 0.16000 0.16000 0.16002 0.16023 0.16040 0.17891 0.19429 0.21938 0.21994 0.22017 0.22455 0.23489 0.23664 0.24525 0.24863 0.25014 0.25056 0.27749 0.32217 0.35176 0.35219 0.35237 0.35255 0.35260 0.35277 0.35314 0.35353 0.35744 0.42117 0.42310 0.42602 0.42771 0.45185 0.46409 0.46480 0.46488 0.46500 0.46918 0.47584 0.48608 0.50756 0.58662 0.95546 RFO step: Lambda=-6.46964138D-08. 1 2 3 0.00151899 0.00000106 0.00000000 0.00000070 0.00000013 0.00000013 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 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 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 3.43234 3.82203 3.07261 3.07261 3.55214 2.62146 2.65363 2.65220 2.66208 2.06692 2.67194 2.06706 2.69143 2.69155 2.66582 2.67214 2.06787 2.06679 2.66198 2.06846 2.66209 2.06837 2.67926 2.06973 2.67917 2.06968 2.07032 1.91883 1.90495 1.66327 2.10730 1.90688 1.91073 2.01405 2.04921 2.05845 2.17551 2.02763 2.12008 2.13532 2.04572 2.10757 2.12975 2.08730 2.09015 2.10503 2.07457 2.07939 2.12922 2.10539 2.09159 2.08621 2.08287 2.09482 2.10548 2.08368 2.07457 2.12490 2.08330 2.07543 2.12444 2.09701 2.09241 2.09375 2.09737 2.09218 2.09363 2.09955 2.09175 2.09187 1.19800 -1.15033 -3.11812 1.55682 -1.59104 -2.74927 0.38605 -0.40612 2.72921 -1.62599 1.55572 3.13283 0.00963 -0.00203 -3.12523 -3.13182 -0.00765 0.00301 3.12718 -3.13919 0.00330 -0.01617 3.12632 -0.00520 3.13787 -3.12913 0.01393 -3.06829 0.06348 0.03283 -3.11858 3.07053 -0.06425 -0.03053 3.11788 3.13687 0.00057 -0.00563 3.14125 0.00656 -3.14036 -3.13650 -0.00023 -0.01765 3.12990 3.13405 -0.00158 0.01305 -3.13312 -3.13555 0.00146 0.00048 -3.13576 3.13611 -0.00013 0.00185 3.13809 -3.13516 0.00108 0.00004 -0.00005 -0.00009 -0.00005 0.00000 0.00006 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -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 0.00000 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 0.00024 -0.00137 -0.00032 -0.00029 -0.00027 0.00035 0.00004 0.00003 -0.00005 0.00001 -0.00004 0.00000 -0.00013 -0.00010 -0.00004 0.00004 0.00000 -0.00001 0.00005 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00007 -0.00038 -0.00010 0.00012 0.00021 0.00004 -0.00023 -0.00004 0.00008 -0.00003 -0.00004 -0.00009 0.00013 0.00004 -0.00003 -0.00001 -0.00011 0.00000 0.00012 -0.00006 -0.00003 0.00009 0.00000 0.00003 -0.00003 -0.00005 0.00002 0.00004 -0.00005 0.00004 0.00001 -0.00005 -0.00001 0.00007 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00026 0.00037 0.00046 0.00121 0.00129 0.00129 0.00137 0.00166 0.00174 -0.00140 -0.00144 0.00012 -0.00002 0.00004 -0.00011 0.00000 -0.00019 0.00008 -0.00010 0.00000 -0.00008 0.00015 0.00006 -0.00016 -0.00003 0.00002 0.00015 0.00001 -0.00009 0.00005 -0.00006 0.00009 0.00002 0.00005 -0.00001 -0.00008 -0.00001 0.00000 0.00007 0.00012 0.00005 -0.00001 -0.00008 -0.00005 -0.00003 0.00006 0.00008 -0.00016 -0.00003 -0.00009 0.00004 -0.00005 0.00000 -0.00007 -0.00002 0.00016 0.00011 0.00003 -0.00002 0.00000 -0.00001 0.00005 0.00007 0.00006 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00009 0.00014 0.00004 -0.00009 0.00007 -0.00004 -0.00011 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00007 -0.00007 -0.00010 0.00009 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00047 -0.00038 -0.00039 0.00049 0.00052 0.00044 0.00046 0.00034 0.00036 -0.00102 -0.00095 -0.00002 0.00008 -0.00005 0.00006 -0.00021 0.00000 -0.00018 0.00003 0.00001 0.00016 -0.00010 0.00005 0.00031 0.00010 0.00010 -0.00011 -0.00004 0.00006 -0.00011 -0.00001 0.00008 0.00002 0.00015 0.00009 0.00012 0.00001 -0.00002 -0.00013 -0.00022 -0.00011 -0.00001 0.00010 -0.00008 0.00003 -0.00018 -0.00007 -0.00001 -0.00013 0.00005 -0.00007 0.00021 0.00006 0.00011 -0.00004 -0.00017 -0.00002 -0.00006 0.00009 0.00023 -0.00137 -0.00027 -0.00021 -0.00021 0.00040 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00015 -0.00011 -0.00005 0.00003 0.00000 -0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00024 -0.00006 0.00003 0.00028 0.00000 -0.00034 -0.00006 0.00006 -0.00001 -0.00007 -0.00005 0.00012 0.00004 0.00004 -0.00008 -0.00021 0.00009 0.00012 -0.00006 -0.00005 0.00011 -0.00002 0.00003 -0.00001 -0.00006 0.00004 0.00002 -0.00004 0.00005 -0.00002 -0.00007 0.00005 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00021 -0.00002 0.00007 0.00171 0.00181 0.00173 0.00183 0.00200 0.00210 -0.00243 -0.00240 0.00010 0.00006 -0.00001 -0.00005 -0.00021 -0.00019 -0.00010 -0.00008 0.00001 0.00007 0.00005 0.00011 0.00015 0.00007 0.00013 0.00004 -0.00003 -0.00004 -0.00006 -0.00007 0.00017 0.00005 0.00020 0.00008 0.00004 0.00001 -0.00002 -0.00006 -0.00010 -0.00006 -0.00002 0.00002 -0.00012 -0.00001 -0.00011 0.00000 -0.00017 -0.00015 -0.00004 -0.00003 0.00016 0.00006 0.00004 -0.00006 -0.00002 0.00009 -0.00003 0.00007 3.43257 3.82066 3.07234 3.07240 3.55193 2.62186 2.65365 2.65219 2.66204 2.06692 2.67192 2.06706 2.69128 2.69144 2.66576 2.67217 2.06787 2.06678 2.66203 2.06846 2.66211 2.06836 2.67922 2.06972 2.67915 2.06967 2.07032 1.91881 1.90471 1.66321 2.10732 1.90716 1.91072 2.01371 2.04915 2.05852 2.17550 2.02756 2.12002 2.13544 2.04576 2.10762 2.12967 2.08709 2.09024 2.10515 2.07451 2.07934 2.12933 2.10537 2.09161 2.08620 2.08282 2.09486 2.10550 2.08364 2.07462 2.12489 2.08323 2.07548 2.12446 2.09698 2.09244 2.09375 2.09736 2.09220 2.09361 2.09957 2.09174 2.09186 1.19779 -1.15034 -3.11805 1.55853 -1.58923 -2.74755 0.38788 -0.40412 2.73131 -1.62842 1.55332 3.13293 0.00969 -0.00204 -3.12528 -3.13204 -0.00784 0.00291 3.12710 -3.13918 0.00337 -0.01612 3.12644 -0.00504 3.13794 -3.12900 0.01398 -3.06832 0.06345 0.03278 -3.11864 3.07070 -0.06420 -0.03033 3.11796 3.13691 0.00057 -0.00565 3.14120 0.00646 -3.14042 -3.13651 -0.00021 -0.01777 3.12990 3.13394 -0.00158 0.01289 -3.13327 -3.13559 0.00143 0.00064 -3.13570 3.13615 -0.00018 0.00183 3.13817 -3.13519 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.006779 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.133132e-08 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 1 2 2 2 2 3 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 10 3 4 5 6 9 7 8 10 18 11 19 13 14 12 12 20 21 15 22 16 23 17 24 17 25 26 1.8163 2.0225 1.626 1.626 1.8797 1.3872 1.4042 1.4035 1.4087 1.0938 1.4139 1.0938 1.4242 1.4243 1.4107 1.414 1.0943 1.0937 1.4087 1.0946 1.4087 1.0945 1.4178 1.0953 1.4178 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 6 6 10 6 6 11 3 3 13 1 1 7 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 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 4 5 6 5 6 6 9 7 8 8 10 18 18 11 19 19 13 14 14 7 12 12 12 20 20 11 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 109.9409 109.1456 95.2983 120.7392 109.2562 109.4766 115.3964 117.4108 117.9406 124.6475 116.1748 121.4715 122.3449 117.2113 120.755 122.0258 119.5933 119.757 120.6093 118.8642 119.1404 121.9954 120.63 119.8391 119.5308 119.3399 120.0245 120.635 119.3858 118.8639 121.7478 119.3642 118.9133 121.7213 120.15 119.8861 119.963 120.1702 119.8733 119.956 120.2955 119.8486 119.8552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 3 4 4 5 5 2 2 2 2 8 8 2 2 7 7 6 6 18 18 6 6 19 19 3 3 14 14 3 3 13 13 1 1 7 7 8 8 20 20 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 6 6 6 6 6 6 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 9 7 8 7 8 7 8 13 14 10 18 10 18 11 19 11 19 1 12 1 12 12 20 12 20 15 22 15 22 16 23 16 23 11 21 11 21 10 21 10 21 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 68.6403 -65.9089 -178.6554 89.1992 -91.1598 -157.5218 22.1191 -23.2687 156.3722 -93.1623 89.1362 179.4979 0.5517 -0.1165 -179.0627 -179.4402 -0.4385 0.1723 179.174 -179.8626 0.1891 -0.9265 179.1252 -0.2977 179.7865 -179.2858 0.7984 -175.8003 3.6372 1.8812 -178.6813 175.9286 -3.681 -1.7492 178.6412 179.7292 0.0324 -0.3226 179.9806 0.3758 -179.9294 -179.7081 -0.0133 -1.0112 179.3302 179.5681 -0.0906 0.748 -179.5145 -179.6538 0.0837 0.0275 -179.6656 179.6858 -0.0073 0.106 179.7991 -179.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.64459999999985 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,7,10,9,6,1,4,5,3,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26ClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s1s7;s8;s10s11;s9;s9;s13;s14;s15s16;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.418321 0.000000 5.986302 1.639258 0.000000 6.476819 1.450119 2.521048 0.000000 5.339066 1.451176 2.503810 2.534575 0.000000 3.984301 1.767176 2.690819 2.569060 2.586512 0.000000 2.703235 2.725646 3.476905 3.806766 2.913990 1.384396 0.000000 4.510790 2.725527 3.477626 2.893749 3.823637 1.384316 2.416089 0.000000 7.226621 2.644378 1.360837 3.191759 3.165127 4.011455 4.762136 4.762788 0.000000 1.720984 4.023811 4.687765 4.933522 4.290533 2.397569 1.394916 2.789806 6.012571 0.000000 4.000343 4.023567 4.688158 4.268514 4.953398 2.397417 2.789847 1.394689 6.012933 2.416161 0.000000 2.703711 4.535515 5.188452 5.118934 5.141143 2.768340 2.416118 2.415845 6.549021 1.395065 1.394860 0.000000 8.328948 3.231238 2.386753 3.148921 3.875732 4.750586 5.730725 5.271760 1.394964 6.978918 6.607048 7.356009 0.000000 7.593788 3.707929 2.386520 4.491959 3.827348 4.947630 5.399948 5.850043 1.394911 6.627067 6.998553 7.336789 2.416092 0.000000 9.589525 4.543731 3.658421 4.431159 4.965571 6.118087 7.034589 6.666036 2.416012 8.308140 7.998300 8.733186 1.394829 2.789781 0.000000 8.958421 4.894139 3.658251 5.467730 4.927800 6.272280 6.767817 7.132123 2.415953 8.014849 8.324618 8.717001 2.789731 1.394831 2.415963 0.000000 9.869117 5.234535 4.150503 5.442787 5.411741 6.768804 7.481025 7.481488 2.789666 8.763028 8.763255 9.338369 2.415825 2.415997 1.394699 1.394945 0.000000 2.845260 2.875130 3.530269 4.160710 2.549172 2.156848 1.086368 3.403014 4.654288 2.150475 3.876174 3.398135 5.734718 5.065399 6.935967 6.393634 7.218230 0.000000 5.596090 2.889813 3.544897 2.547965 4.187423 2.164816 3.407781 1.085530 4.669509 3.875129 2.140390 3.391155 4.902190 5.902312 6.268169 7.077799 7.233285 4.311727 0.000000 4.857658 4.879620 5.480220 4.887363 5.915792 3.383727 3.876007 2.154126 6.753100 3.400375 1.086162 2.154026 7.215713 7.803478 8.591593 9.090823 9.439401 4.962325 2.460587 0.000000 2.867183 5.622381 6.231777 6.168597 6.197696 3.855216 3.406519 3.395350 7.589398 2.163524 2.146184 1.086954 8.405424 8.340921 9.781224 9.725855 10.375059 4.302413 4.277708 2.467902 0.000000 8.354834 3.095814 2.651260 2.549335 3.985293 4.527510 5.685762 4.820694 2.167094 6.872858 6.176156 7.081245 1.085247 3.407943 2.139375 3.874604 3.390182 5.859255 4.273004 6.679572 8.118766 0.000000 6.970653 3.913516 2.634650 4.964751 3.872472 4.868637 5.050890 5.875980 2.157876 6.198435 6.887297 7.027292 3.402859 1.086532 3.876301 2.151100 3.398526 4.601434 6.114359 7.756702 7.981809 4.311856 0.000000 10.465893 5.249203 4.537412 4.862843 5.726222 6.833174 7.849968 7.254166 3.400354 9.111497 8.603305 9.445434 2.154196 3.875936 1.086164 3.400203 2.153936 7.815186 6.725370 9.112988 10.490110 2.459162 4.962455 0.000000 9.418255 5.781298 4.537093 6.471822 5.665706 7.076918 7.420361 8.003848 3.400166 8.631187 9.137552 9.418841 3.875713 2.154101 3.399993 1.085982 2.153998 6.942781 8.028212 9.937694 10.398334 4.960553 2.476101 4.296885 0.000000 10.917941 6.289619 5.236672 6.434665 6.403571 7.848693 8.552144 8.552392 3.875836 9.839994 9.840037 10.424447 3.400134 3.400259 2.154030 2.154192 1.086170 8.256466 8.271090 10.499782 11.460145 4.283674 4.294591 2.480741 2.480789 0.000000 0.9527443 0.1829411 0.1670085 -9.98998 -9.97841 -9.96533 -9.94975 -9.94534 -9.94458 -9.94282 -9.91425 -9.91352 -9.91224 -9.91024 -9.90961 -9.21028 -7.95679 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72927 -88.35599 -18.81986 -18.77116 -18.77007 -9.98998 -9.97841 -9.96533 -9.94975 -9.94534 -9.94458 -9.94282 -9.91425 -9.91352 -9.91224 -9.91024 -9.90961 -9.21028 -7.95679 -7.03578 -7.02213 -7.02142 -5.97610 -5.97499 -5.97174 -1.12692 -1.00959 -0.98807 -0.86080 -0.81475 -0.79653 -0.75117 -0.71354 -0.70295 -0.69296 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2.22301 -1.46873 -1.34176 1.33629 0.71698 -0.30339 0.61000 -0.43486 -0.36207 -0.58677 0.43746 -0.30984 0.49551 0.23767 0.59676 0.11056 -0.25128 0.55530 -0.20543 0.21016 -0.01007 -0.48357 0.25535 0.22054 0.68973 0.86023 0.10293 -0.76261 -0.49458 -0.25861 -0.12056 -0.14351 -2.07747 0.84021 -0.10996 1.34289 1.48960 2.75615 1.33889 -0.20248 -0.34535 -2.17597 0.70389 -0.21100 -0.49589 0.04990 0.00828 0.04252 0.00054 0.00241 0.00038 -0.03941 0.00194 -0.01332 -0.08677 -0.03134 0.12806 0.08046 -0.00764 -0.01194 -0.00775 -0.00019 -0.00519 -0.00571 -0.03567 0.01862 0.01771 -0.02982 -0.00699 0.00028 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22403 0.97449 1.00972 1.09100 0.92322 1.79743 1.78904 1.80230 0.22725 0.22786 0.22729 0.86141 0.75547 0.91852 0.81846 0.64562 0.94398 0.74094 1.22752 0.97532 1.00580 1.17321 0.34710 1.79956 1.80042 1.79824 0.20854 0.20727 0.20856 0.74329 0.75652 0.72490 0.53297 0.25213 0.40629 1.13223 0.85940 0.93102 0.92894 1.04266 1.31238 1.13554 0.24837 0.48217 0.40586 1.13254 0.85904 0.95919 1.01851 1.23192 0.95418 1.22232 0.44597 0.25778 0.44049 1.13256 0.85901 0.96195 1.01325 1.23374 1.10408 1.06393 0.45413 0.36578 0.32297 1.17425 0.81389 0.75416 0.50359 0.83911 0.94887 0.87930 -0.05768 0.01966 0.17348 1.17432 0.81398 0.75246 0.53081 0.89727 0.92878 0.81601 -0.03572 0.16137 0.17813 1.17434 0.81404 0.75608 0.52466 0.91922 0.92870 0.78876 0.04338 0.15860 0.13203 1.17435 0.81404 0.77392 0.25324 0.74374 0.97484 0.85782 -0.05053 -0.14573 0.19130 1.17435 0.81398 0.75441 0.59506 0.90333 0.83937 0.86307 0.00485 -0.01446 0.18492 1.17438 0.81412 0.75927 0.50341 0.90288 0.91685 0.80516 -0.00845 0.10198 0.20775 1.17438 0.81405 0.75831 0.51016 0.93742 0.88946 0.79823 0.17367 -0.01625 0.16393 1.17433 0.81409 0.75478 0.52271 0.93159 0.93871 0.77574 0.05404 0.15573 0.23267 1.17435 0.81408 0.75532 0.52471 0.93521 0.92382 0.77834 0.08933 0.14763 0.23323 1.17439 0.81413 0.75798 0.50565 0.92574 0.93901 0.75850 0.01152 0.07569 0.23606 1.17439 0.81415 0.75835 0.49905 0.91985 0.94267 0.76181 -0.01344 0.09909 0.23438 1.17438 0.81415 0.75676 0.51632 0.94826 0.91537 0.76211 0.15246 -0.02892 0.23238 0.50761 0.19097 0.51167 0.20139 0.51685 0.23101 0.51430 0.21941 0.51310 0.20654 0.51531 0.22959 0.51919 0.24285 0.51928 0.24234 0.51974 0.24241 1.0188 -0.3276 -3.1757 3.3511 -88.7560 -107.7243 -121.5056 -7.2559 -4.0052 2.9949 17.2393 -1.7290 -15.5103 -7.2559 -4.0052 2.9949 -124.9119 -24.7321 -28.2131 -42.0977 -34.8281 -30.2801 -12.4655 -14.8619 -21.4860 15.1576 -6081.9055 -1086.0965 -476.3811 -330.0891 -142.1032 -243.8963 24.9887 -13.8713 -4.9124 -1224.8079 -1252.6620 -267.9155 18.0407 -6.5932 -76.3332 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 0 259.64459999999985 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,7,10,9,6,1,4,5,3,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26ClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s1s7;s8;s10s11;s9;s9;s13;s14;s15s16;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590071 0.000000 6.087321 2.022531 0.000000 6.854084 1.625955 2.996244 0.000000 5.592506 1.625953 2.981852 2.826666 0.000000 4.070175 1.879711 2.885492 2.862333 2.866204 0.000000 2.784564 2.817009 3.591599 4.101793 3.131667 1.404238 0.000000 4.641964 2.824061 3.621435 3.132720 4.105211 1.403484 2.486480 0.000000 7.336317 2.902000 1.387217 3.545844 3.505070 4.189666 4.870402 4.914449 0.000000 1.816317 4.118221 4.743013 5.221125 4.520028 2.387790 1.408713 2.825684 6.082647 0.000000 4.107963 4.135734 4.777012 4.527251 5.239184 2.404956 2.850219 1.413929 6.127783 2.438106 0.000000 2.790062 4.656017 5.251576 5.413518 5.416447 2.776330 2.465850 2.456825 6.637351 1.410689 1.414034 0.000000 8.515972 3.724422 2.429863 3.772326 4.564063 5.050339 5.964062 5.474085 1.424244 7.117319 6.730359 7.464903 0.000000 7.628722 3.683722 2.431935 4.564944 3.668924 5.011195 5.383454 5.972217 1.424306 6.644266 7.130090 7.427715 2.474454 0.000000 9.767136 4.948824 3.709138 4.925564 5.532775 6.400849 7.251799 6.873623 2.445750 8.445141 8.138507 8.852448 1.408657 2.840970 0.000000 9.008998 4.917420 3.710445 5.551062 4.824184 6.369751 6.785023 7.273869 2.445588 8.052930 8.469990 8.821350 2.840530 1.408720 2.459315 0.000000 9.987509 5.444715 4.205509 5.704479 5.642785 6.964867 7.605084 7.662638 2.819753 8.856435 8.913952 9.456436 2.449637 2.449901 1.417802 1.417757 0.000000 2.947140 2.934399 3.653367 4.420336 2.687294 2.184476 1.093768 3.470994 4.757842 2.197613 3.943744 3.465698 6.001645 4.982758 7.176821 6.354390 7.328481 0.000000 5.735424 2.933488 3.692927 2.677341 4.413935 2.176316 3.466105 1.093841 4.824335 3.919122 2.199096 3.459072 5.105271 6.034129 6.479141 7.228890 7.420578 4.357353 0.000000 4.963123 5.000178 5.569401 5.128935 6.212200 3.404302 3.944449 2.176308 6.875684 3.428474 1.094271 2.173077 7.312725 7.977765 8.714612 9.276368 9.603570 5.037990 2.538594 0.000000 2.913450 5.749648 6.276937 6.472179 6.469468 3.869979 3.449667 3.449799 7.663597 2.174911 2.184443 1.093700 8.479192 8.439070 9.867360 9.833288 10.477552 4.363556 4.370280 2.510729 0.000000 8.540833 3.737112 2.650176 3.457661 4.890388 4.866159 5.953773 5.011221 2.175246 7.002311 6.247326 7.145746 1.094584 3.455738 2.192045 3.934743 3.453115 6.184447 4.473668 6.696838 8.132613 0.000000 6.915310 3.666129 2.654346 4.853288 3.314377 4.795390 4.888161 5.926809 2.175800 6.133488 6.983091 7.078334 3.456026 1.094532 3.935149 2.191781 3.453087 4.314451 6.178916 7.918677 8.059989 4.342397 0.000000 10.684139 5.749317 4.597389 5.471388 6.446225 7.174316 8.128702 7.491273 3.440689 9.284797 8.752365 9.578204 2.172883 3.936193 1.095255 3.450284 2.181941 8.133888 6.966553 9.226967 10.578176 2.530419 5.030390 0.000000 9.431786 5.701207 4.599310 6.444402 5.344252 7.125100 7.381001 8.132692 3.440503 8.646154 9.292400 9.527369 3.935720 2.172781 3.450216 1.095229 2.181803 6.816400 8.168355 10.150150 10.521988 5.029947 2.529796 4.352704 0.000000 11.040051 6.495413 5.300881 6.678593 6.613829 8.051826 8.682508 8.742952 3.915317 9.941148 10.001604 10.551799 3.440006 3.440255 2.180966 2.180996 1.095567 8.370940 8.468306 10.676329 11.571481 4.359827 4.359685 2.510092 2.510028 0.000000 0.7960823 0.1742613 0.1608962 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 8256 NPrTT= 41423 LenC2= 7010 LenP2D= 22173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.32D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1544.57449200982 -1544.50814055945 0.066351450374 -1544.94360991038 -0.435469350929 -1544.95129845060 -0.007688540224 -1545.15943201111 -0.208133560510 -1545.16920718854 -0.009775177426 -1545.17220936486 -0.003002176323 -1545.17267615835 -0.000466793496 -1545.17274142582 -0.000065267463 -1545.17274902779 -0.000007601975 -1545.17274048815 0.000008539640 -1545.17274090374 -0.000000415584 -1545.17274081775 0.000000085981 -1545.17274115998 -0.000000342228 -1545.17274118438 -0.000000024396 -1545.17274118538 -0.000000001000 -1545.17274118551 -0.000000000133 -1545.17274118556 -0.000000000053 -1545.17274118554 0.000000000024 -1545.17274119 19 1.541804326118e+03 -6.431433877192e+03 1.949600886375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.00838153e-01 -1.28879948e-01 -1.24939749e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.022687683 0.035577520 0.006124886 0.065986195 0.022334752 -0.056628049 0.003607974 0.031653900 -0.079851713 -0.040172021 -0.171762658 0.025493206 -0.016826635 0.110890895 0.134241798 0.021927925 0.005941646 -0.022015933 -0.002089552 0.018731190 0.006060643 -0.003808149 -0.018958962 -0.009493110 -0.035286496 -0.000146905 0.005828947 -0.014564896 -0.024972849 -0.003019611 0.003368287 -0.004617319 -0.001838012 0.012613887 -0.002355253 -0.006191941 -0.001826906 -0.018203349 -0.000130465 0.008740106 0.015495524 -0.001824085 -0.004370370 -0.005558584 0.000727180 -0.003512068 0.006439589 -0.002676652 -0.014690651 0.000972705 0.001247144 -0.003806814 0.003343042 0.003989192 -0.006017353 -0.003675350 0.001945852 0.002312518 -0.003860131 -0.002511082 0.005249052 0.002377266 -0.001137427 0.005795128 -0.004067678 0.001228910 0.005419779 0.003384317 -0.000157844 -0.002534943 -0.005416584 0.000971739 -0.001837732 0.005859425 -0.000857072 -0.006363947 0.000593850 0.000473498 0.171762658 0.033051064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1545.26328824467 -1545.26332084470 -0.000032600037 -1545.26330694418 0.000013900519 -1545.26332105417 -0.000014109987 -1545.26332166783 -0.000000613662 -1545.26332168310 -0.000000015266 -1545.26332171794 -0.000000034839 -1545.26332171890 -0.000000000963 -1545.26332171890 0.000000000005 -1545.26332171895 -0.000000000052 -1545.26332172 10 1.539571101287e+03 -6.306537870038e+03 1.889296763670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725441 -88.301385 -18.803010 -18.791797 -18.791628 -10.000189 -9.985019 -9.972942 -9.959614 -9.954492 -9.953569 -9.952743 -9.926178 -9.923815 -9.923613 -9.923107 -9.922822 -9.204405 -7.893343 -7.030380 -7.016372 -7.015911 -5.913583 -5.911542 -5.909785 -0.991948 -0.937725 -0.900989 -0.844243 -0.795634 -0.784462 -0.737598 -0.707375 -0.693161 -0.677611 -0.650937 -0.589692 -0.566639 -0.564288 -0.543648 -0.507331 -0.482423 -0.463215 -0.460835 -0.451442 -0.431253 -0.427028 -0.420117 -0.411576 -0.410333 -0.391028 -0.384378 -0.380083 -0.366047 -0.357813 -0.346890 -0.326726 -0.325696 -0.319326 -0.296427 -0.291177 -0.276424 -0.270678 -0.267794 -0.261915 -0.251182 -0.244395 -0.241765 -0.225920 -0.153875 -0.097666 -0.079790 -0.055535 -0.052475 -0.044381 -0.031287 -0.001902 0.008125 0.058628 0.083121 0.095163 0.098109 0.107826 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561.925095 1.539571101287D+03 PT2651.900S 2017-07-15T06:24:27.000+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 Cl S O O O C C C C C C C C C C C C H H H H H H H H H 0.019087 1.091423 -0.478565 -0.521931 -0.511398 -0.048623 -0.217398 -0.239809 0.413009 -0.118874 -0.177353 -0.203358 -0.354391 -0.376026 -0.198666 -0.190303 -0.243275 0.301418 0.286943 0.252148 0.266291 0.280360 0.255096 0.237959 0.238383 0.237850 0.00000 -10.00019 -9.98502 -9.97294 -9.95961 -9.95449 -9.95357 -9.95274 -9.92618 -9.92381 -9.92361 -9.92311 -9.92282 -9.20441 -7.89334 -7.03038 -7.01637 -7.01591 -5.91358 -5.91154 -5.90978 -0.99195 -0.93773 -0.90099 -0.84424 -0.79563 -0.78446 -0.73760 -0.70738 -0.69316 -0.67761 -0.65094 -0.58969 -0.56664 -0.56429 -0.54365 -0.50733 -0.48242 -0.46321 -0.46084 -0.45144 -0.43125 -0.42703 -0.42012 -0.41158 -0.41033 -0.39103 -0.38438 -0.38008 -0.36605 -0.35781 -0.34689 -0.32673 -0.32570 -0.31933 -0.29643 -0.29118 -0.27642 -0.27068 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0.89868 -0.40921 -0.70259 -0.08145 0.02409 -0.02772 1.92541 -0.66405 -0.10292 -0.02175 3.70804 -0.12446 -0.11582 -0.03686 0.12293 -0.08595 -2.25329 -0.02745 -0.49416 0.03339 -0.00899 -0.03911 0.00240 0.00048 0.00055 0.00667 -0.00132 -0.00413 -0.09126 -0.03325 0.11205 0.06897 -0.00011 -0.00634 0.00063 0.00073 -0.00023 -0.00312 -0.04352 -0.00016 -0.00645 -0.03279 0.00225 -0.00016 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97476 1.01013 1.09179 0.92827 1.79749 1.78723 1.80262 0.22767 0.22841 0.22761 0.85702 0.72704 0.91848 0.85509 0.65828 0.96891 0.74112 1.22723 0.97927 1.00378 1.16608 0.58110 1.79763 1.79523 1.79640 0.20997 0.20819 0.20987 0.69693 0.69009 0.68104 0.56150 0.23840 0.46272 1.13269 0.85896 0.97389 0.93288 1.01671 1.33129 0.96370 0.26727 0.50969 0.40810 1.13289 0.85885 0.98598 1.01367 1.20060 0.86742 1.17940 0.48125 0.30918 0.46466 1.13289 0.85885 0.98592 1.01392 1.21110 0.97874 1.05779 0.48681 0.36686 0.40029 1.17447 0.81390 0.75559 0.56873 0.78176 0.94708 0.83835 0.01060 -0.05122 0.18080 1.17436 0.81403 0.75433 0.54217 0.87752 0.94163 0.80340 0.00357 0.15380 0.16679 1.17438 0.81409 0.75651 0.54267 0.89601 0.93591 0.78286 0.06490 0.13404 0.14973 1.17446 0.81406 0.77424 0.32769 0.77503 0.94011 0.81521 -0.04176 -0.08836 0.18857 1.17451 0.81399 0.75342 0.62866 0.87502 0.81124 0.84730 0.00971 -0.03860 0.18659 1.17443 0.81416 0.75999 0.51648 0.88223 0.93080 0.78784 0.01775 0.09449 0.20078 1.17441 0.81410 0.75812 0.52456 0.92196 0.89125 0.79426 0.17410 -0.04536 0.19596 1.17443 0.81407 0.75969 0.53926 0.92256 0.92546 0.75248 0.05289 0.15403 0.22966 1.17443 0.81407 0.75992 0.53851 0.93163 0.91889 0.74994 0.07455 0.13689 0.22154 1.17442 0.81418 0.75833 0.51419 0.92023 0.92392 0.75921 0.01801 0.07046 0.23324 1.17442 0.81418 0.75838 0.51474 0.91423 0.92922 0.75985 -0.01667 0.10055 0.23765 1.17445 0.81417 0.75971 0.53594 0.94453 0.90205 0.74424 0.14599 -0.01797 0.22453 0.50198 0.19158 0.50602 0.20523 0.51248 0.23741 0.50971 0.22396 0.51030 0.23413 0.51005 0.23289 0.51467 0.25067 0.51461 0.25040 0.51494 0.25011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O O C C C C C C C C C C C C H H H H H H H H H -0.028641 0.953421 -0.395174 -0.493903 -0.493175 -0.020051 -0.231596 -0.251105 0.320748 -0.061812 -0.178931 -0.203365 -0.324520 -0.320368 -0.186208 -0.186556 -0.227631 0.306447 0.288746 0.250115 0.266325 0.255576 0.257068 0.234659 0.234991 0.234942 0.00000 1.46974911e-01 -4.00258980e-01 -1.21079718e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3736 -1.0174 -3.0775 3.2628 -84.9661 -107.2150 -124.2818 -9.6027 -2.2760 5.9145 20.5215 -1.7274 -18.7941 -9.6027 -2.2760 5.9145 -158.1942 -43.8197 -24.5610 -42.1904 -47.2215 -31.1925 -15.6734 -17.9938 -19.1339 1.9951 -6169.2501 -1167.7316 -644.7502 -402.3298 -38.4638 -283.5320 74.9153 71.4801 25.0053 -1269.1273 -1311.3849 -330.0196 88.0510 20.9168 -77.1470 0 -1545.2633217 7.525E-9 2.626E-5 15.2572242,-1.2842479,-13.9729763,-7.1393751,-1.6921442,4.397305 C01 [X(C12H9Cl1O3S1)] 0.1469749 -0.400259 -1.2107972 @ 0.000020286 0.000028777 -0.000016627 -0.000054029 -0.000026042 0.000027460 0.000099205 -0.000037602 0.000008460 0.000007122 0.000093643 -0.000011123 0.000009690 -0.000034748 -0.000037068 0.000023044 -0.000012747 -0.000026445 0.000001184 0.000026451 0.000008407 -0.000022335 0.000023857 0.000010038 -0.000088724 0.000014068 0.000032283 -0.000034636 -0.000079600 -0.000010045 -0.000007303 -0.000015939 -0.000008131 0.000011602 0.000023621 -0.000003726 0.000037354 0.000023218 0.000000814 0.000008339 -0.000018577 0.000000561 -0.000015367 -0.000001375 0.000004504 -0.000000133 0.000006437 0.000003260 0.000013630 -0.000001646 0.000009136 0.000002845 -0.000005331 -0.000010159 0.000008374 -0.000003433 0.000001074 -0.000003750 -0.000003280 0.000000897 -0.000006633 -0.000009333 -0.000006523 -0.000008599 0.000000697 0.000008761 -0.000001113 0.000001274 -0.000005148 -0.000002306 0.000006593 0.000013755 0.000001090 -0.000001856 -0.000000530 0.000001164 0.000002872 0.000006116 259.64459999999985 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,7,10,9,6,1,4,5,3,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26ClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s1s7;s8;s10s11;s9;s9;s13;s14;s15s16;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000139534 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.64459999999985 0 1 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,7,10,9,6,1,4,5,3,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26ClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s1s7;s8;s10s11;s9;s9;s13;s14;s15s16;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9536.inp" -scrdir="/scratch/" chk=000139534-Freq.chk nprocshared=4 mem=3GB #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 000139534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000205 0.000048 0.085408 0.033362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.887755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.4066452403 204 468 204 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.64459999999985 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,7,10,9,6,1,4,5,3,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26ClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s1s7;s8;s10s11;s9;s9;s13;s14;s15s16;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.590072 0.000000 6.087321 2.022531 0.000000 6.854084 1.625955 2.996244 0.000000 5.592506 1.625953 2.981852 2.826665 0.000000 4.070175 1.879712 2.885492 2.862333 2.866204 0.000000 2.784565 2.817009 3.591599 4.101792 3.131667 1.404238 0.000000 4.641965 2.824061 3.621434 3.132719 4.105211 1.403485 2.486481 0.000000 7.336317 2.901999 1.387217 3.545844 3.505070 4.189666 4.870402 4.914448 0.000000 1.816318 4.118221 4.743013 5.221125 4.520028 2.387790 1.408713 2.825685 6.082647 0.000000 4.107964 4.135734 4.777012 4.527251 5.239183 2.404957 2.850219 1.413929 6.127782 2.438107 0.000000 2.790062 4.656018 5.251576 5.413518 5.416447 2.776330 2.465850 2.456825 6.637351 1.410689 1.414035 0.000000 8.515973 3.724421 2.429863 3.772325 4.564063 5.050339 5.964062 5.474084 1.424244 7.117318 6.730359 7.464903 0.000000 7.628722 3.683722 2.431935 4.564945 3.668924 5.011195 5.383454 5.972218 1.424307 6.644266 7.130091 7.427715 2.474455 0.000000 9.767136 4.948823 3.709138 4.925564 5.532775 6.400849 7.251798 6.873623 2.445750 8.445141 8.138507 8.852448 1.408657 2.840970 0.000000 9.008999 4.917421 3.710446 5.551062 4.824185 6.369752 6.785023 7.273869 2.445589 8.052930 8.469990 8.821350 2.840531 1.408720 2.459315 0.000000 9.987509 5.444715 4.205510 5.704479 5.642785 6.964867 7.605083 7.662638 2.819753 8.856435 8.913952 9.456436 2.449638 2.449901 1.417802 1.417757 0.000000 2.947141 2.934399 3.653367 4.420336 2.687294 2.184476 1.093768 3.470995 4.757842 2.197614 3.943745 3.465699 6.001645 4.982758 7.176821 6.354390 7.328481 0.000000 5.735424 2.933488 3.692926 2.677341 4.413935 2.176316 3.466105 1.093841 4.824335 3.919122 2.199096 3.459073 5.105270 6.034129 6.479140 7.228890 7.420578 4.357353 0.000000 4.963124 5.000178 5.569401 5.128935 6.212199 3.404302 3.944449 2.176308 6.875684 3.428474 1.094271 2.173076 7.312724 7.977765 8.714612 9.276368 9.603569 5.037990 2.538594 0.000000 2.913451 5.749648 6.276937 6.472179 6.469468 3.869979 3.449667 3.449800 7.663597 2.174911 2.184444 1.093700 8.479192 8.439070 9.867360 9.833288 10.477552 4.363557 4.370280 2.510729 0.000000 8.540833 3.737111 2.650176 3.457662 4.890388 4.866160 5.953773 5.011221 2.175245 7.002311 6.247326 7.145746 1.094583 3.455738 2.192044 3.934742 3.453115 6.184448 4.473668 6.696838 8.132613 0.000000 6.915310 3.666129 2.654346 4.853288 3.314377 4.795390 4.888161 5.926809 2.175800 6.133488 6.983090 7.078333 3.456026 1.094532 3.935149 2.191782 3.453087 4.314450 6.178916 7.918677 8.059988 4.342397 0.000000 10.684139 5.749317 4.597388 5.471388 6.446225 7.174316 8.128701 7.491272 3.440688 9.284796 8.752365 9.578204 2.172883 3.936193 1.095254 3.450283 2.181940 8.133888 6.966552 9.226966 10.578176 2.530418 5.030390 0.000000 9.431786 5.701207 4.599310 6.444402 5.344253 7.125100 7.381001 8.132692 3.440504 8.646154 9.292400 9.527369 3.935721 2.172781 3.450217 1.095229 2.181804 6.816400 8.168355 10.150150 10.521989 5.029947 2.529797 4.352704 0.000000 11.040052 6.495413 5.300882 6.678594 6.613830 8.051827 8.682508 8.742952 3.915318 9.941148 10.001604 10.551799 3.440007 3.440256 2.180966 2.180996 1.095567 8.370940 8.468306 10.676329 11.571481 4.359826 4.359686 2.510092 2.510027 0.000000 C12H9ClO3S 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 0 259.64459999999985 AuxInfo=1/0/N:17,15,16,11,12,13,14,8,7,10,9,6,1,4,5,3,2/E:(2,3)(6,7)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:26ClSOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s3;s1s7;s8;s10s11;s9;s9;s13;s14;s15s16;s7;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7960822 0.1742613 0.1608962 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= 8256 NPrTT= 41423 LenC2= 7010 LenP2D= 22173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.32D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1544.63085649515 -1544.82846200320 -0.197605508059 -1544.79494398291 0.033518020299 -1543.58970836311 1.205235619796 -1543.58978336817 -0.000075005059 -1541.94793796426 1.641845403912 -1543.59067822715 -1.642740262894 -1542.29515863342 1.295519593731 -1545.19811624048 -2.902957607064 -1545.18710010468 0.011016135806 -1544.83473677822 0.352363326454 -1545.22797324814 -0.393236469911 -1545.26200708622 -0.034033838089 -1545.26241708312 -0.000409996898 -1545.26327081641 -0.000853733289 -1545.26328350181 -0.000012685397 -1545.26329527351 -0.000011771701 -1545.26329658560 -0.000001312091 -1545.26329685121 -0.000000265614 -1545.26329687551 -0.000000024298 -1545.26329688062 -0.000000005105 -1545.26329688129 -0.000000000675 -1545.26329688132 -0.000000000033 -1545.26329688134 -0.000000000014 -1545.26329688 24 1.539571166141e+03 -6.306537934081e+03 1.889296825818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939948. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.15D-14 1.23D-09 XBig12= 1.21D+03 2.87D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.15D-14 1.23D-09 XBig12= 4.32D+02 5.68D+00. 78 vectors produced by pass 2 Test12= 1.15D-14 1.23D-09 XBig12= 1.58D+00 3.17D-01. 78 vectors produced by pass 3 Test12= 1.15D-14 1.23D-09 XBig12= 1.76D-03 4.08D-03. 71 vectors produced by pass 4 Test12= 1.15D-14 1.23D-09 XBig12= 2.60D-07 5.26D-05. 13 vectors produced by pass 5 Test12= 1.15D-14 1.23D-09 XBig12= 3.25D-11 6.86D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.23D-09 XBig12= 6.27D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.368 -10.952 179.072 -9.121 -15.293 106.205 600.601 -26.992 466.871 -73.408 -32.167 281.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.900S 2017-07-15T06:30:34.000+02:00 -100.72544 -88.30139 -18.80300 -18.79180 -18.79163 -10.00019 -9.98502 -9.97294 -9.95962 -9.95449 -9.95357 -9.95274 -9.92617 -9.92381 -9.92361 -9.92310 -9.92281 -9.20441 -7.89335 -7.03038 -7.01637 -7.01591 -5.91359 -5.91154 -5.90979 -0.99195 -0.93772 -0.90099 -0.84425 -0.79564 -0.78445 -0.73760 -0.70738 -0.69316 -0.67761 -0.65094 -0.58969 -0.56664 -0.56428 -0.54365 -0.50733 -0.48242 -0.46321 -0.46083 -0.45144 -0.43125 -0.42702 -0.42012 -0.41157 -0.41033 -0.39103 -0.38438 -0.38008 -0.36605 -0.35781 -0.34689 -0.32672 -0.32569 -0.31933 -0.29643 -0.29118 -0.27642 -0.27068 -0.26779 -0.26192 -0.25118 -0.24439 -0.24176 -0.22592 -0.15387 -0.09767 -0.07979 -0.05554 -0.05247 -0.04438 -0.03129 -0.00191 0.00813 0.05862 0.08313 0.09517 0.09811 0.10783 0.11786 0.12048 0.13009 0.13492 0.13966 0.14669 0.15467 0.17195 0.19383 0.21105 0.21143 0.21857 0.24165 0.25704 0.25872 0.26359 0.26533 0.28188 0.29689 0.30269 0.31002 0.31880 0.31994 0.32381 0.33251 0.33301 0.34486 0.34790 0.36104 0.36431 0.37024 0.37318 0.37577 0.38174 0.38710 0.39143 0.39226 0.40098 0.41230 0.42178 0.44287 0.44585 0.45254 0.46059 0.46721 0.48278 0.50390 0.54444 0.56128 0.57024 0.57861 0.58586 0.59434 0.59819 0.61261 0.63039 0.63923 0.65071 0.65485 0.66931 0.68142 0.68982 0.69786 0.71069 0.73228 0.75659 0.78004 0.78986 0.79937 0.82780 0.84387 0.85503 0.88942 0.89540 0.90617 0.91101 0.94014 0.94924 0.97420 0.98205 1.01389 1.02858 1.03854 1.08683 1.10442 1.12184 1.15163 1.21389 1.22053 1.26327 1.28702 1.39782 1.41065 1.46212 1.48873 1.72008 5.05890 5.09923 5.11167 5.85384 5.88552 5.88680 7.33975 8.79040 22.22803 22.25375 22.47978 22.50314 22.51353 22.53956 22.60015 22.60768 22.63339 22.64417 22.73132 22.74692 41.39243 41.41589 41.53188 191.57789 217.69142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O O C C C C C C C C C C C C H H H H H H H H H -0.028624 0.953340 -0.395173 -0.493875 -0.493161 -0.020080 -0.231490 -0.251174 0.320941 -0.061851 -0.178953 -0.203340 -0.324543 -0.320528 -0.186250 -0.186541 -0.227635 0.306420 0.288781 0.250137 0.266323 0.255579 0.257120 0.234657 0.234983 0.234937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O O O C C C C C C C C C C C C -0.028624 0.953340 -0.395173 -0.493875 -0.493161 -0.020080 0.074931 0.037607 0.320941 -0.061851 0.071184 0.062983 -0.068964 -0.063408 0.048406 0.048442 0.007302 0.00000 -1.47701096e-01 3.03851528e-01 -1.23840005e+00 3.22367591e+02 -1.09517801e+01 1.79072016e+02 -9.12058648e+00 -1.52929253e+01 1.06204993e+02 -5.5916 -4.2672 -0.0023 -0.0019 -0.0012 3.5403 9.7910 23.0279 33.1037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2330 22.7948 33.1018 37.8144 81.9505 112.4495 157.4531 165.1122 176.9103 191.9983 224.7989 260.6864 324.9994 356.3930 384.7599 394.2571 403.5184 415.9284 426.1550 442.1745 506.9208 538.5461 563.4460 605.8829 637.9613 670.3824 679.9050 717.0914 780.8967 791.4052 810.7460 823.5780 834.2689 892.8154 920.3613 930.2923 942.7259 972.2032 976.5475 985.3205 987.1879 997.0780 1013.7954 1051.8002 1068.8002 1073.3992 1096.3217 1147.3744 1172.3106 1174.2454 1194.2577 1272.0899 1300.5266 1377.8379 1380.3417 1410.1248 1436.7307 1440.9637 1455.6918 1569.4850 1570.4616 1586.1731 1591.3976 3133.7678 3144.8106 3154.6969 3158.7251 3170.7062 3171.1182 3171.7838 3177.7264 3182.5385 7.0739 5.0237 6.7319 6.3575 7.2703 12.5269 6.9795 6.3300 9.0142 5.0677 9.4658 9.8611 7.4213 6.6338 7.8516 4.3051 8.0147 4.0212 7.2518 4.0856 4.8021 6.5978 4.7064 6.5846 7.1824 2.6275 1.8065 8.6512 2.0012 1.3342 4.9001 13.6992 1.2489 1.4000 1.3578 1.4773 16.7595 6.4825 1.3821 5.8938 1.3603 1.3400 2.0996 3.8154 1.8550 1.5162 1.7351 1.8257 1.0616 1.0829 1.8415 1.2634 1.3805 7.0880 7.3098 2.8425 2.3257 2.1794 2.1140 6.6430 5.8575 5.8917 7.5145 1.0854 1.0893 1.0876 1.0935 1.0963 1.0932 1.0935 1.1006 1.0997 0.0001 0.0015 0.0043 0.0054 0.0288 0.0933 0.1019 0.1017 0.1662 0.1101 0.2818 0.3948 0.4618 0.4964 0.6848 0.3943 0.7689 0.4099 0.7759 0.4706 0.7270 1.1274 0.8803 1.4241 1.7223 0.6957 0.4920 2.6210 0.7190 0.4923 1.8977 5.4746 0.5122 0.6575 0.6776 0.7533 8.7757 3.6100 0.7766 3.3713 0.7811 0.7849 1.2714 2.4869 1.2485 1.0292 1.2287 1.4161 0.8596 0.8798 1.5475 1.2046 1.3757 7.9282 8.2059 3.3302 2.8285 2.6662 2.6393 9.6411 8.5118 8.7336 11.2126 6.2801 6.3475 6.3774 6.4285 6.4940 6.4769 6.4816 6.5478 6.5626 0.9319 0.2528 1.5685 1.5144 3.9656 2.9402 0.3756 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