Gaussian 09 GINC-KIMIK2069 CBGUSER 000236342 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.1082999999998 0 1 AuxInfo=1/0/N:9,10,12,13,17,18,15,16,7,8,14,19,11,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClClSOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s8;s4;s9;s10;s1s12s13;s11;s11;s15;s16;s2s17s18;s7;s7;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19168.inp" -scrdir="/scratch/" chk=000236342.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236342 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 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 (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 3 3 3 3 4 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 14 19 4 5 6 7 11 8 20 21 9 10 12 22 13 23 15 16 14 24 14 25 17 26 18 27 19 28 19 29 1.7228 1.7242 1.7221 1.4302 1.432 1.7509 1.3752 1.4959 1.1159 1.1182 1.4037 1.4062 1.3975 1.0902 1.3952 1.0949 1.4019 1.4061 1.3965 1.0908 1.3983 1.0912 1.3961 1.0952 1.3938 1.0881 1.398 1.0914 1.3996 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 3 8 8 20 7 7 9 8 8 12 8 8 13 4 4 15 9 9 14 10 10 14 1 1 12 11 11 17 11 11 18 15 15 19 16 16 19 2 2 17 3 3 3 3 3 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 7 6 7 7 11 8 20 21 20 21 21 9 10 10 12 22 22 13 23 23 15 16 16 14 24 24 14 25 25 12 13 13 17 26 26 18 27 27 19 28 28 19 29 29 17 18 18 106.0972 106.5069 94.2824 121.4837 111.8994 112.5219 121.7998 110.9158 111.1526 111.2927 111.1907 109.6903 102.3061 120.0772 119.9242 119.9921 120.1974 120.418 119.3841 120.1996 120.3038 119.4877 122.4656 115.0482 122.4019 118.8682 120.5322 120.5995 118.8762 120.5324 120.5911 119.0835 119.0514 121.865 118.4607 121.3445 120.1917 118.654 119.8195 121.5263 119.2615 120.2192 120.519 119.0434 120.4942 120.462 118.9655 118.8576 122.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 4 4 5 5 5 6 6 6 3 3 3 3 20 20 21 21 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 4 4 16 16 4 4 15 15 9 9 24 24 10 10 25 25 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 7 7 7 7 7 7 7 7 7 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 8 20 21 8 20 21 8 20 21 15 16 9 10 9 10 9 10 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 17 26 17 26 18 27 18 27 1 13 1 13 1 12 1 12 19 28 19 28 19 29 19 29 2 18 2 18 2 17 2 17 -72.4605 58.2663 173.2785 172.3223 -63.4278 49.9051 63.0675 -172.6826 -59.3497 -77.8313 46.4187 159.7516 -40.3776 142.888 114.3512 -66.5757 -9.8771 169.196 -122.3053 56.7678 178.7544 -1.5269 -0.318 179.4006 -178.7764 2.312 0.2975 -178.6141 0.0142 179.8925 -179.7074 0.1709 0.0262 -179.7752 178.9467 -0.8547 -176.8487 2.501 -0.353 178.9967 176.762 -3.0778 0.0253 -179.8145 -179.7753 0.3191 0.3465 -179.5591 179.7551 -0.3393 -0.4436 179.462 0.3617 -179.8177 -178.9958 0.8249 0.2848 -179.9404 -179.8782 -0.1034 179.879 -0.0565 0.0589 -179.8766 179.7897 -0.2747 0.0149 179.9504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 10731 NPrTT= 53076 LenC2= 8531 LenP2D= 26561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.70D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00533 0.00583 0.01024 0.01296 0.01552 0.02041 0.02050 0.02066 0.02077 0.02087 0.02093 0.02106 0.02109 0.02113 0.02122 0.02124 0.02125 0.02129 0.02130 0.02136 0.02140 0.02191 0.05097 0.05429 0.06773 0.08135 0.09061 0.12052 0.12815 0.14991 0.15967 0.15999 0.16000 0.16000 0.16001 0.16002 0.16012 0.16142 0.17773 0.21761 0.22001 0.22045 0.23011 0.23076 0.23785 0.24044 0.24524 0.24918 0.25002 0.25004 0.25230 0.25620 0.27545 0.30898 0.31787 0.32076 0.33208 0.34176 0.34253 0.34446 0.34656 0.34672 0.34712 0.34724 0.34857 0.35065 0.41532 0.41615 0.41828 0.42019 0.44640 0.45194 0.45418 0.45525 0.45992 0.46111 0.46313 0.47818 0.49121 0.57970 1.04847 RFO step: Lambda=-1.00848399D-06. 1 2 3 0.00332360 0.00000654 0.00000000 0.00000300 0.00000093 0.00000093 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 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 3.43355 3.43717 3.88263 3.06739 3.07034 3.84238 2.60807 2.79275 2.07629 2.07654 2.68981 2.68936 2.66146 2.07017 2.66151 2.06992 2.69439 2.69408 2.66583 2.06604 2.66561 2.06601 2.66021 2.06751 2.65993 2.06774 2.66868 2.06651 2.66954 2.06667 1.94586 1.91350 1.59680 2.07824 1.93754 1.93270 2.02212 1.92111 1.72926 1.73152 2.03548 2.03354 1.95911 2.10265 2.10136 2.07905 2.10693 2.09138 2.08485 2.10724 2.09091 2.08501 2.09627 2.09147 2.09505 2.07124 2.11058 2.10137 2.07105 2.11043 2.10170 2.07610 2.07637 2.13071 2.09513 2.07822 2.10983 2.09555 2.07664 2.11096 2.07314 2.10927 2.10077 2.07269 2.10954 2.10094 2.07429 2.07455 2.13434 -1.28124 1.05793 3.02428 3.07893 -1.06116 0.93686 1.09383 -3.04626 -1.04824 -1.25522 0.88787 2.88589 -1.51235 1.65955 1.56665 -1.55789 -0.38435 2.77430 -2.76385 0.39480 3.14110 -0.00730 -0.01733 3.11746 -3.14001 0.00921 0.01841 -3.11555 0.00519 -3.14064 -3.12962 0.00774 -0.00731 3.13926 3.12668 -0.00993 -3.08016 0.05712 0.03106 -3.11484 3.07745 -0.05542 -0.03385 3.11646 -3.13815 0.00632 0.00766 -3.13106 3.13920 -0.00527 -0.00735 3.13137 -0.01207 3.13445 3.13392 -0.00276 0.01753 -3.13011 -3.13295 0.00259 3.14110 -0.00431 -0.00539 3.13238 3.13934 0.00157 0.00377 -3.13401 -0.00013 -0.00013 0.00010 0.00049 0.00041 -0.00023 -0.00016 0.00004 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00004 0.00001 0.00000 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00002 0.00000 -0.00006 0.00006 -0.00006 0.00002 0.00000 0.00003 0.00004 0.00009 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00005 0.00006 0.00007 0.00005 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00011 -0.00019 0.00353 0.00104 0.00093 0.00040 -0.00089 -0.00016 0.00003 0.00001 -0.00008 0.00008 0.00004 0.00000 -0.00010 0.00000 0.00029 0.00011 -0.00013 -0.00005 0.00000 -0.00004 -0.00013 0.00000 -0.00007 -0.00001 0.00004 -0.00003 -0.00010 -0.00005 -0.00153 0.00105 -0.00088 0.00042 0.00080 -0.00016 -0.00052 -0.00006 -0.00024 -0.00013 0.00001 0.00025 0.00005 -0.00002 -0.00006 0.00008 -0.00006 -0.00007 0.00013 0.00001 -0.00014 0.00013 -0.00021 0.00036 -0.00016 -0.00010 0.00006 0.00004 -0.00017 0.00009 0.00008 -0.00015 -0.00009 0.00023 0.00015 -0.00019 0.00004 0.00009 -0.00032 0.00023 -0.00025 0.00033 -0.00007 -0.00016 0.00011 0.00005 -0.00026 -0.00007 0.00033 0.00259 0.00276 0.00242 0.00077 0.00062 0.00058 0.00265 0.00250 0.00247 0.00151 0.00136 0.00132 -0.00275 -0.00260 0.00044 0.00078 0.00079 0.00113 0.00038 0.00072 0.00020 0.00001 -0.00014 -0.00033 -0.00027 -0.00021 0.00007 0.00012 0.00002 -0.00014 0.00022 0.00005 0.00011 0.00010 0.00005 0.00005 0.00011 -0.00023 -0.00003 -0.00037 -0.00008 -0.00018 0.00006 -0.00003 0.00017 0.00017 0.00033 0.00033 -0.00023 -0.00023 -0.00023 -0.00023 0.00002 -0.00020 0.00037 0.00015 -0.00009 0.00007 0.00000 0.00016 -0.00003 -0.00006 0.00019 0.00016 0.00006 0.00010 -0.00010 -0.00007 -0.00026 -0.00022 0.00014 0.00017 0.00010 -0.00105 -0.00003 0.00021 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00011 0.00006 0.00003 0.00007 0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00010 0.00000 0.00007 0.00003 -0.00044 0.00064 -0.00012 -0.00003 -0.00023 0.00016 0.00049 0.00059 0.00024 -0.00001 -0.00008 -0.00018 -0.00037 0.00005 0.00000 -0.00004 0.00003 0.00005 -0.00007 -0.00002 0.00002 0.00000 0.00026 -0.00014 -0.00012 0.00011 -0.00007 -0.00004 0.00015 -0.00004 -0.00011 0.00015 0.00007 -0.00022 0.00002 -0.00004 0.00002 0.00005 0.00001 -0.00006 0.00019 -0.00009 -0.00010 0.00013 -0.00005 -0.00008 0.00015 0.00011 -0.00026 0.00067 0.00082 0.00106 0.00044 0.00073 0.00040 0.00101 0.00130 0.00097 0.00111 0.00140 0.00108 -0.00053 -0.00052 0.00118 0.00067 0.00052 0.00001 0.00146 0.00095 -0.00008 -0.00010 0.00042 0.00041 0.00008 0.00027 -0.00042 -0.00024 -0.00005 0.00004 -0.00004 0.00005 0.00005 0.00018 -0.00013 -0.00001 -0.00025 0.00017 -0.00025 0.00016 -0.00007 0.00014 -0.00007 0.00013 0.00002 -0.00033 -0.00006 -0.00042 -0.00003 0.00033 -0.00015 0.00021 0.00028 0.00027 -0.00014 -0.00014 0.00035 0.00003 0.00014 -0.00018 -0.00027 0.00000 -0.00027 0.00001 -0.00004 -0.00032 0.00027 0.00000 -0.00037 -0.00041 0.00366 0.00121 0.00103 -0.00065 -0.00092 0.00005 0.00004 0.00003 -0.00009 0.00008 0.00004 -0.00001 -0.00009 0.00001 0.00032 0.00023 -0.00007 -0.00001 0.00007 -0.00002 -0.00017 0.00003 -0.00007 0.00000 0.00014 -0.00002 -0.00004 -0.00002 -0.00196 0.00169 -0.00100 0.00039 0.00056 -0.00001 -0.00003 0.00052 0.00000 -0.00014 -0.00007 0.00006 -0.00031 0.00002 -0.00006 0.00004 -0.00003 -0.00002 0.00006 -0.00001 -0.00012 0.00013 0.00005 0.00022 -0.00027 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00017 -0.00023 0.00006 0.00014 -0.00031 0.00017 -0.00007 0.00024 -0.00017 -0.00003 0.00005 -0.00003 -0.00011 0.00004 0.00007 0.00327 0.00359 0.00348 0.00121 0.00135 0.00099 0.00367 0.00380 0.00345 0.00262 0.00276 0.00240 -0.00327 -0.00312 0.00162 0.00146 0.00131 0.00114 0.00184 0.00168 0.00012 -0.00009 0.00029 0.00007 -0.00019 0.00005 -0.00035 -0.00011 -0.00003 -0.00011 0.00018 0.00010 0.00016 0.00028 -0.00008 0.00004 -0.00013 -0.00006 -0.00027 -0.00020 -0.00015 -0.00004 -0.00001 0.00010 0.00019 -0.00016 0.00027 -0.00009 -0.00026 0.00010 -0.00037 -0.00002 0.00030 0.00008 0.00023 0.00001 0.00025 0.00010 0.00014 -0.00001 -0.00030 -0.00006 -0.00008 0.00016 0.00002 -0.00022 0.00017 -0.00007 3.43319 3.43676 3.88629 3.06860 3.07137 3.84173 2.60715 2.79280 2.07633 2.07658 2.68972 2.68944 2.66150 2.07016 2.66142 2.06993 2.69471 2.69430 2.66577 2.06602 2.66568 2.06599 2.66004 2.06755 2.65986 2.06775 2.66882 2.06649 2.66950 2.06665 1.94390 1.91519 1.59580 2.07863 1.93810 1.93269 2.02209 1.92163 1.72926 1.73138 2.03541 2.03360 1.95880 2.10267 2.10130 2.07909 2.10690 2.09136 2.08491 2.10723 2.09079 2.08514 2.09632 2.09169 2.09478 2.07125 2.11057 2.10136 2.07103 2.11048 2.10167 2.07609 2.07636 2.13073 2.09530 2.07799 2.10989 2.09569 2.07633 2.11113 2.07307 2.10950 2.10060 2.07267 2.10959 2.10091 2.07418 2.07459 2.13441 -1.27797 1.06151 3.02776 3.08014 -1.05981 0.93785 1.09750 -3.04245 -1.04479 -1.25260 0.89063 2.88829 -1.51562 1.65643 1.56827 -1.55643 -0.38304 2.77544 -2.76201 0.39648 3.14123 -0.00738 -0.01704 3.11753 -3.14020 0.00927 0.01806 -3.11566 0.00516 -3.14075 -3.12944 0.00784 -0.00715 3.13955 3.12660 -0.00989 -3.08030 0.05706 0.03079 -3.11505 3.07730 -0.05546 -0.03386 3.11656 -3.13795 0.00615 0.00792 -3.13115 3.13894 -0.00517 -0.00772 3.13135 -0.01176 3.13453 3.13415 -0.00275 0.01779 -3.13001 -3.13281 0.00258 3.14079 -0.00437 -0.00547 3.13255 3.13936 0.00135 0.00394 -3.13408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000492 0.000064 0.009534 0.003325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.221417e-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 3 3 3 3 4 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 14 19 4 5 6 7 11 8 20 21 9 10 12 22 13 23 15 16 14 24 14 25 17 26 18 27 19 28 19 29 1.817 1.8189 2.0546 1.6232 1.6248 2.0333 1.3801 1.4779 1.0987 1.0989 1.4234 1.4231 1.4084 1.0955 1.4084 1.0954 1.4258 1.4256 1.4107 1.0933 1.4106 1.0933 1.4077 1.0941 1.4076 1.0942 1.4122 1.0936 1.4127 1.0936 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 5 5 6 3 3 3 3 8 8 20 7 7 9 8 8 12 8 8 13 4 4 15 9 9 14 10 10 14 1 1 12 11 11 17 11 11 18 15 15 19 16 16 19 2 2 17 3 3 3 3 3 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 7 6 7 7 11 8 20 21 20 21 21 9 10 10 12 22 22 13 23 23 15 16 16 14 24 24 14 25 25 12 13 13 17 26 26 18 27 27 19 28 28 19 29 29 17 18 18 111.4896 109.6354 91.4899 119.0745 111.0128 110.7358 115.8588 110.0714 99.0794 99.2087 116.6246 116.513 112.2486 120.4728 120.3992 119.1209 120.7182 119.8274 119.4533 120.7359 119.8003 119.4624 120.1074 119.8324 120.0374 118.6731 120.9271 120.3994 118.6622 120.9186 120.4186 118.9515 118.9674 122.0809 120.0423 119.0732 120.8841 120.0663 118.9829 120.949 118.782 120.8521 120.3653 118.7566 120.8677 120.3748 118.8478 118.863 122.2888 -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 = 0.0001|-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 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 5 6 7 4 4 4 5 5 5 6 6 6 3 3 3 3 20 20 21 21 7 7 10 10 7 7 9 9 8 8 22 22 8 8 23 23 4 4 16 16 4 4 15 15 9 9 24 24 10 10 25 25 11 11 26 26 11 11 27 27 15 15 28 28 16 16 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 7 7 7 7 7 7 7 7 7 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 11 11 8 20 21 8 20 21 8 20 21 15 16 9 10 9 10 9 10 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 17 26 17 26 18 27 18 27 1 13 1 13 1 12 1 12 19 28 19 28 19 29 19 29 2 18 2 18 2 17 2 -73.4094 60.6147 173.2787 176.4099 -60.7999 53.6781 62.6721 -174.5378 -60.0597 -71.919 50.8712 165.3492 -86.6511 95.0855 89.7622 -89.2606 -22.0214 158.9559 -158.3568 22.6205 179.972 -0.418 -0.9929 178.6171 -179.9092 0.5279 1.055 -178.5079 0.2973 -179.9453 -179.3142 0.4433 -0.4188 179.8666 179.1456 -0.569 -176.4803 3.2728 1.7796 -178.4673 176.325 -3.1755 -1.9397 178.5598 -179.8026 0.3621 0.4386 -179.3966 179.863 -0.3017 -0.4209 179.4143 -0.6913 179.5907 179.5602 -0.1579 1.0046 -179.3421 -179.5049 0.1484 179.9715 -0.2471 -0.309 179.4724 179.8711 0.0897 0.216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.1082999999998 AuxInfo=1/0/N:9,10,12,13,17,18,15,16,7,8,14,19,11,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:29ClClSOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s8;s4;s9;s10;s1s12s13;s11;s11;s15;s16;s2s17s18;s7;s7;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.752576 0.000000 6.839369 6.983292 0.000000 8.349193 5.843502 1.722105 0.000000 6.800995 7.133019 1.430185 2.525244 0.000000 7.083915 6.937050 1.431983 2.533291 2.497031 0.000000 5.996262 8.348359 1.750926 2.545919 2.641809 2.652751 0.000000 4.500583 9.621701 2.678353 3.934862 3.158639 3.309309 1.495906 0.000000 3.988727 10.548673 3.710326 4.939326 4.402322 3.899306 2.512539 1.403710 0.000000 3.987597 10.078278 3.246791 4.594030 3.080250 4.065456 2.512696 1.406151 2.433315 0.000000 9.536168 4.471783 2.711623 1.375240 3.220377 3.115516 3.887413 5.217283 6.195534 5.791342 0.000000 2.693967 11.785517 4.868477 6.234983 5.319414 5.001109 3.797275 2.428300 1.397465 2.809542 7.470646 0.000000 2.694998 11.362615 4.521872 5.962050 4.283608 5.130455 3.795666 2.428454 2.809652 1.395166 7.135600 2.442815 0.000000 1.722830 12.139039 5.178862 6.645259 5.250718 5.509962 4.273495 2.777760 2.405755 2.405400 7.858063 1.396530 1.398301 0.000000 9.901004 3.991689 3.180588 2.434392 3.731778 2.961473 4.618456 5.796089 6.616968 6.410305 1.401862 7.837323 7.660907 8.279852 0.000000 10.558353 3.988033 3.875790 2.346478 4.121086 4.491170 4.827111 6.206437 7.275732 6.669348 1.406138 8.558097 8.044742 8.874523 2.460692 0.000000 11.237318 2.694789 4.541505 3.683385 4.913094 4.285395 5.995647 7.181900 8.008600 7.739434 2.404138 9.217601 8.981734 9.636884 1.396149 2.820986 0.000000 11.818079 2.694653 5.051275 3.626230 5.216205 5.451029 6.156308 7.515045 8.557245 7.955048 2.408233 9.834063 9.310552 10.150026 2.825972 1.393822 2.448938 0.000000 12.105506 1.724193 5.297534 4.119733 5.525270 5.345679 6.626656 7.914700 8.856343 8.402863 2.747591 10.105865 9.707203 10.469834 2.410749 2.407445 1.397998 1.399615 0.000000 6.482120 8.428167 2.391879 2.764359 3.578214 2.869865 1.115899 2.165587 2.615765 3.438398 4.049808 4.007515 4.587515 4.790016 4.708272 5.004832 6.067212 6.297082 6.725334 0.000000 6.446370 8.427258 2.395448 2.637009 2.945356 3.569456 1.118232 2.148350 3.253859 2.795271 3.991571 4.438878 4.111552 4.757792 4.996905 4.631494 6.303031 6.018148 6.711271 1.739996 0.000000 4.847024 10.422395 3.928496 4.934601 4.903021 3.889677 2.728635 2.169898 1.090171 3.424143 6.148026 2.153231 3.899799 3.393510 6.500469 7.256775 7.872503 8.502841 8.750983 2.367727 3.525330 0.000000 4.851016 9.548185 3.104986 4.293868 2.524903 4.172234 2.727929 2.174810 3.427346 1.094905 5.393313 3.904311 2.156192 3.398539 6.110909 6.125885 7.367430 7.381362 7.905676 3.803835 2.739196 4.332418 0.000000 2.846206 12.560370 5.754038 7.078498 6.314542 5.709771 4.676748 3.420129 2.165964 3.900255 8.294354 1.090754 3.428918 2.165833 8.582006 9.421376 9.951866 10.679501 10.896140 4.693669 5.351062 2.486520 4.994986 0.000000 2.847218 11.850596 5.229741 6.649821 4.718291 5.909631 4.675338 3.421089 3.900835 2.164291 7.754984 3.429023 1.091229 2.167735 8.295463 8.583854 9.562613 9.814118 10.234639 5.555948 4.867189 4.990958 2.488566 4.325982 0.000000 9.284546 4.859518 2.905466 2.719500 3.621535 2.223140 4.377555 5.384756 6.051140 6.066279 2.182222 7.211363 7.222179 7.713109 1.095233 3.454145 2.164885 3.921112 3.407450 4.428454 4.985961 5.901301 5.918520 7.888481 7.906152 0.000000 10.456841 4.865064 4.106172 2.548075 4.271127 4.984165 4.728463 6.109662 7.237629 6.509375 2.163976 8.508970 7.894269 8.774519 3.436299 1.088084 3.908697 2.170874 3.407151 4.943681 4.286134 7.269095 5.913069 9.403231 8.401284 4.339471 0.000000 11.689053 2.844583 5.215098 4.586875 5.594663 4.699306 6.729044 7.817901 8.544030 8.387751 3.400496 9.699156 9.559218 10.144237 2.161992 3.912275 1.091395 3.433929 2.166838 6.767959 7.156854 8.373015 8.075766 10.374121 10.141621 2.496284 5.000066 0.000000 12.661356 2.842491 5.986896 4.506156 6.060253 6.491729 6.981408 8.353619 9.438010 8.737448 3.405706 10.716509 10.100372 10.993699 3.916692 2.162360 3.432774 1.090850 2.167237 7.130244 6.710317 9.400214 8.098591 11.583136 10.558048 5.011828 2.516356 4.327326 0.000000 1.4578451 0.0842553 0.0838794 -18.78556 -9.98020 -9.97990 -9.96949 -9.96206 -9.95165 -9.93867 -9.93570 -9.93489 -9.93440 -9.92319 -9.92200 -9.92099 -9.91723 -9.20206 -9.18774 -7.96292 -7.02736 -7.01403 -7.01327 -7.01301 -6.99962 -6.99908 -5.98272 -5.98008 -5.97788 -1.13969 -1.01115 -0.99458 -0.84993 -0.83319 -0.81574 -0.78213 -0.76508 -0.71498 -0.70389 -0.69868 -0.66355 -0.61163 -0.59200 -0.58165 -0.56169 -0.54868 -0.52699 -0.49459 -0.48185 -0.47158 -0.45992 -0.44919 -0.44129 -0.43455 -0.41613 -0.41282 -0.41032 -0.40074 -0.39610 -0.39175 -0.37794 -0.37569 -0.35444 -0.34750 -0.34477 -0.34170 -0.34013 -0.32104 -0.30779 -0.30001 -0.29160 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182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22404 0.97436 1.00997 1.08837 0.92476 1.78518 1.80062 1.80314 0.22814 0.22761 0.22683 0.70673 0.89508 0.93361 0.56268 0.92211 0.93622 0.74381 1.22405 0.97422 1.01018 1.08615 0.92507 1.78464 1.80201 1.80245 0.22817 0.22709 0.22752 0.70000 0.91737 0.91785 0.55357 0.92502 0.96110 0.74095 1.22751 0.97519 1.00658 1.17603 0.33688 1.79845 1.79959 1.80087 0.20908 0.20836 0.20748 0.72610 0.74081 0.75791 0.51617 0.37588 0.20410 1.13233 0.85931 0.93460 0.95210 0.98169 1.16405 1.30269 0.22667 0.42650 0.50184 1.13253 0.85900 0.96211 1.01343 1.20064 1.24658 0.96696 0.44720 0.43172 0.24913 1.13252 0.85902 0.95927 1.02140 1.20209 1.09008 1.12574 0.45064 0.32284 0.36656 1.17410 0.81403 0.71642 0.82753 0.87977 0.89925 0.97238 0.07654 0.15397 0.27168 1.17430 0.81403 0.74808 0.36526 0.86690 0.82086 0.93127 -0.12102 0.17954 -0.20887 1.17439 0.81403 0.75610 0.53942 0.90981 0.76984 0.94085 0.07325 0.22153 0.18852 1.17437 0.81401 0.75501 0.54292 0.92084 0.76854 0.93529 0.05823 0.21656 0.09375 1.17439 0.81404 0.77513 0.26753 0.76258 0.93825 0.86035 -0.05699 -0.03635 0.12372 1.17435 0.81406 0.75391 0.50299 0.92172 0.78730 0.92214 0.08570 0.20930 0.02311 1.17435 0.81405 0.75382 0.51008 0.90732 0.78282 0.94001 0.00043 0.20509 0.12007 1.17439 0.81397 0.75727 0.60725 0.80638 0.82405 0.96427 -0.03564 0.22381 0.01294 1.17431 0.81411 0.75132 0.53405 0.93559 0.90412 0.80631 0.06142 0.10987 0.22347 1.17435 0.81409 0.75451 0.52766 0.91377 0.92186 0.79762 0.05838 0.18924 0.21129 1.17436 0.81407 0.75323 0.51419 0.91100 0.91951 0.79681 -0.02919 0.13882 0.18693 1.17436 0.81410 0.75440 0.49891 0.93087 0.89593 0.80240 0.06987 0.02462 0.20643 1.17436 0.81402 0.75426 0.60829 0.80218 0.93438 0.86559 -0.04622 0.04658 0.21205 0.49454 0.20780 0.49072 0.20510 0.51701 0.23663 0.51074 0.21588 0.51262 0.22510 0.51221 0.22479 0.50539 0.19271 0.51317 0.22641 0.51264 0.23004 0.51319 0.22884 2.2602 -3.2291 1.4079 4.1854 -142.3360 -128.8216 -128.3626 -0.1159 3.3780 2.5977 -9.1626 4.3518 4.8108 -0.1159 3.3780 2.5977 34.2959 -29.7920 46.6186 -27.4079 -28.6569 22.8649 34.7231 -14.8031 9.9467 -14.9301 -15168.4699 -572.8597 -548.3226 203.9661 159.3545 58.8434 -1.1994 31.4551 -19.8848 -2415.5963 -2343.5526 -198.5563 73.0503 16.2078 22.8942 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 0 307.1082999999998 AuxInfo=1/0/N:9,10,12,13,7,8,14,1,5,6,3;17,18,15,16,19,11,2,4/E:(1,2)(3,4)(9,10);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:29ClClS3O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4;s9;s10;s1s12s13;s11;s11;s15;s16;s2s17s18;s7;s7;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.175203 0.000000 7.068175 7.198047 0.000000 8.839507 5.999172 2.054600 0.000000 7.029461 7.463217 1.623195 3.049523 0.000000 7.207597 7.198055 1.624753 3.017401 2.799598 0.000000 6.107190 8.822137 2.033299 2.927956 3.022580 3.018854 0.000000 4.629329 10.038712 2.894980 4.308665 3.470129 3.554485 1.477860 0.000000 4.096453 10.687275 3.678107 5.180778 4.453006 3.725084 2.518664 1.423388 0.000000 4.096464 10.755558 3.671422 5.115419 3.627328 4.571956 2.517531 1.423147 2.454180 0.000000 9.972803 4.620380 2.932519 1.380129 3.650011 3.503601 4.246048 5.557957 6.347470 6.334836 0.000000 2.787997 11.924749 4.867292 6.517536 5.360103 4.830122 3.812875 2.461224 1.408385 2.835660 7.659197 0.000000 2.788122 11.986975 4.862824 6.465734 4.693395 5.514111 3.812242 2.461255 2.835939 1.408412 7.649122 2.468511 0.000000 1.816959 12.508112 5.339295 7.044926 5.440940 5.601687 4.290244 2.812386 2.424913 2.424698 8.210342 1.410699 1.410580 0.000000 10.606259 4.098565 3.690826 2.431434 4.649886 3.642819 5.021653 6.284265 6.813630 7.249902 1.425809 8.132036 8.503490 8.871349 0.000000 10.717213 4.098706 3.777057 2.427922 3.924140 4.559131 5.167997 6.418598 7.367052 6.951598 1.425644 8.614692 8.260625 8.989156 2.469896 0.000000 11.871759 2.789491 4.928435 3.712608 5.660940 4.776933 6.397646 7.634494 8.151751 8.549224 2.454450 9.438805 9.786649 10.165993 1.407724 2.844496 0.000000 11.972453 2.790078 4.994604 3.710259 5.082345 5.510371 6.513692 7.746340 8.621302 8.298158 2.454473 9.859430 9.577056 10.270261 2.844900 1.407574 2.474128 0.000000 12.483202 1.818872 5.448260 4.180595 5.821428 5.578673 7.013081 8.255107 8.943772 8.989778 2.801527 10.206772 10.247928 10.782300 2.427007 2.426951 1.412206 1.412660 0.000000 6.672630 8.683675 2.458979 2.886074 3.810923 3.023983 1.098725 2.201504 2.735500 3.458352 4.164132 4.129505 4.642863 4.883211 4.690387 5.296316 6.097208 6.575585 6.888387 0.000000 6.670120 8.754943 2.461080 2.806263 3.102046 3.798372 1.098858 2.200326 3.457120 2.733780 4.158401 4.640940 4.127229 4.880867 5.161723 4.869797 6.497576 6.267797 6.941540 1.824540 0.000000 4.956117 10.344115 3.725116 5.033645 4.818130 3.424412 2.736919 2.185701 1.095488 3.448393 6.124049 2.168165 3.931359 3.418764 6.377052 7.288004 7.703009 8.474569 8.632641 2.523437 3.782949 0.000000 4.956241 10.467762 3.712099 4.912721 3.370491 4.917951 2.734647 2.185082 3.448108 1.095356 6.099770 3.930924 2.168180 3.418501 7.179338 6.522387 8.432121 7.880050 8.715879 3.783292 2.522113 4.356030 0.000000 2.916142 12.527091 5.656585 7.293776 6.249615 5.351822 4.698652 3.456591 2.182106 3.928851 8.381892 1.093299 3.454369 2.178594 8.708499 9.414299 9.987720 10.610881 10.847455 4.840303 5.598485 2.509011 5.024074 0.000000 2.916744 12.631143 5.649669 7.211840 5.219723 6.411626 4.697515 3.456469 3.929122 2.182028 8.365453 3.454507 1.093283 2.178678 9.312536 8.837221 10.561019 10.144731 10.915437 5.600132 4.837657 5.024508 2.508983 4.349933 0.000000 10.218961 4.971041 3.658585 2.661095 4.906548 3.294342 4.760300 5.966676 6.300511 7.087063 2.178528 7.623524 8.289539 8.501719 1.094081 3.454228 2.181706 3.938748 3.428776 4.235107 5.082840 5.721689 7.170473 8.102201 9.182491 0.000000 10.419966 4.972247 3.809584 2.653947 3.622697 4.906481 5.026979 6.212069 7.313727 6.539041 2.177492 8.504449 7.844688 8.715921 3.453747 1.094202 3.938442 2.182357 3.429377 5.344886 4.546168 7.390941 5.963610 9.388125 8.314188 4.345481 0.000000 12.473013 2.915878 5.706481 4.607176 6.543782 5.293919 7.134619 8.329800 8.700466 9.334375 3.452115 9.969995 10.531445 10.797832 2.180926 3.937877 1.093551 3.459233 2.179798 6.723929 7.336655 8.142538 9.304487 10.423442 11.354634 2.530119 5.031885 0.000000 12.641881 2.916876 5.807353 4.603901 5.647345 6.427265 7.317278 8.509940 9.463832 8.927270 3.452227 10.662776 10.187315 10.970650 3.938378 2.181027 3.459313 1.093636 2.180380 7.475281 6.976168 9.395243 8.410403 11.456287 10.666468 5.032290 2.531393 4.353302 0.000000 1.2083569 0.0786345 0.0776508 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= 201 201 201 202 202 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 53076 LenC2= 8356 LenP2D= 25763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.59D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2043.19764147348 -2043.23385398723 -0.036212513744 -2043.60156124732 -0.367707260096 -2042.50084081600 1.100720431320 -2043.68190097128 -1.181060155274 -2043.79045907994 -0.108558108661 -2043.80093289806 -0.010473818124 -2043.80362337291 -0.002690474845 -2043.80391907923 -0.000295706324 -2043.80393438614 -0.000015306912 -2043.80390412918 0.000030256961 -2043.80390358601 0.000000543168 -2043.80390454270 -0.000000956687 -2043.80390465123 -0.000000108525 -2043.80390469096 -0.000000039735 -2043.80390469746 -0.000000006494 -2043.80390469760 -0.000000000149 -2043.80390469762 -0.000000000020 -2043.80390469767 -0.000000000045 -2043.80390470 19 2.039008407037e+03 -8.220976922849e+03 2.440004592421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89212243e-01 -1.27042343e+00 5.53925200e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.042817082 0.013031249 -0.007751175 -0.045278333 0.012365181 -0.003735346 -0.008919812 -0.124868777 0.048049399 -0.010708857 -0.046872626 0.015084170 0.017519993 0.035933315 -0.202138748 -0.006074035 0.159296090 0.127764159 0.041126515 -0.064905121 0.028873235 -0.001722381 0.001013135 0.001840876 -0.002198826 -0.000204129 0.005127395 -0.004973666 -0.002613965 -0.008577656 -0.013898736 -0.000702393 -0.002993635 0.002799181 0.000540584 0.008128733 0.000256002 0.000367459 -0.007624756 -0.021550916 -0.006443011 0.003440363 0.004004498 0.008504883 0.005815057 0.003134736 -0.000223347 -0.000877044 -0.001623134 0.005689727 0.000887708 -0.004760442 -0.005559336 -0.002335555 0.022592803 -0.005709782 0.001821108 -0.004437883 0.011654294 -0.007690116 -0.007122710 0.014087580 -0.004134404 -0.001716005 -0.000240173 0.003224829 0.000258300 -0.000559983 0.000105256 0.001817788 0.000416018 0.001140217 0.001205473 0.000331431 -0.001350597 -0.001371334 -0.001985299 -0.000734554 0.001839308 -0.002694539 -0.001045215 -0.001110677 0.001303036 0.000426857 -0.001903934 -0.000951501 -0.000740560 0.202138748 0.036833201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2043.90889332347 -2043.90902245622 -0.000129132748 -2043.90897668757 0.000045768645 -2043.90902250885 -0.000045821275 -2043.90902525575 -0.000002746904 -2043.90923522928 -0.000209973526 -2043.90923145111 0.000003778164 -2043.90923570742 -0.000004256309 -2043.90923561940 0.000000088027 -2043.90923571259 -0.000000093193 -2043.90923573785 -0.000000025264 -2043.90923573934 -0.000000001489 -2043.90923573950 -0.000000000157 -2043.90923573955 -0.000000000050 -2043.90923573950 0.000000000047 -2043.90923574 15 2.036749160926e+03 -8.057493660758e+03 2.360513756322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723189 -100.715459 -88.285348 -18.800933 -18.790364 -18.789992 -9.994754 -9.984628 -9.979473 -9.977928 -9.958824 -9.947249 -9.947051 -9.945630 -9.945522 -9.936547 -9.936320 -9.932746 -9.932610 -9.202169 -9.194443 -7.877737 -7.027951 -7.020162 -7.014352 -7.013672 -7.006676 -7.005978 -5.898232 -5.895511 -5.894271 -0.985260 -0.939490 -0.896907 -0.836511 -0.821818 -0.795625 -0.767817 -0.740223 -0.717357 -0.706922 -0.675605 -0.660104 -0.605324 -0.591711 -0.580426 -0.557239 -0.546713 -0.492609 -0.480035 -0.469118 -0.453735 -0.446379 -0.444901 -0.436679 -0.420882 -0.420192 -0.412980 -0.409303 -0.403940 -0.392166 -0.385942 -0.373779 -0.364656 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97470 1.01026 1.09075 0.92750 1.78454 1.80062 1.80223 0.22869 0.22770 0.22734 0.69199 0.89374 0.91683 0.60966 0.92790 0.94609 0.74384 1.22401 0.97463 1.01040 1.08990 0.92732 1.78424 1.80023 1.80297 0.22871 0.22779 0.22732 0.68817 0.88810 0.92578 0.60562 0.92419 0.96267 0.74120 1.22712 0.98019 1.00390 1.18233 0.58462 1.79723 1.79578 1.79476 0.21113 0.20959 0.20890 0.67612 0.67925 0.67667 0.61665 0.37415 0.26183 1.13265 0.85902 0.96930 0.93458 0.97074 1.07654 1.27404 0.25964 0.42930 0.49557 1.13290 0.85886 0.98559 1.01416 1.15495 1.24622 0.84465 0.47508 0.50117 0.29163 1.13289 0.85887 0.98496 1.01438 1.15709 0.95212 1.13756 0.47759 0.34414 0.44833 1.17444 0.81395 0.73305 0.84228 0.83746 0.84294 0.92783 0.09926 0.21461 0.29081 1.17435 0.81407 0.75306 0.37017 0.86476 0.84786 0.89262 -0.12955 0.03315 -0.14475 1.17442 0.81404 0.75759 0.55538 0.89630 0.80868 0.89598 0.07550 0.15609 0.20195 1.17442 0.81403 0.75775 0.55640 0.89737 0.82179 0.88154 0.07678 0.23043 0.12168 1.17444 0.81409 0.77291 0.31946 0.78092 0.84286 0.91073 -0.00578 0.10585 -0.03068 1.17438 0.81409 0.75521 0.51885 0.90055 0.83918 0.87762 0.05058 0.20018 0.06449 1.17438 0.81409 0.75524 0.51892 0.89882 0.81740 0.90118 0.04317 0.12262 0.14965 1.17453 0.81398 0.75537 0.64634 0.76540 0.84588 0.91228 -0.00326 0.14429 0.04931 1.17442 0.81407 0.76012 0.53485 0.90280 0.80216 0.89623 0.08181 0.16275 0.17461 1.17442 0.81407 0.75957 0.53883 0.89814 0.81741 0.88609 0.06736 0.21604 0.14227 1.17439 0.81412 0.75590 0.51279 0.89838 0.83301 0.88440 0.01588 0.20584 0.07448 1.17439 0.81413 0.75590 0.51191 0.90691 0.81180 0.89685 0.04969 0.12574 0.12088 1.17453 0.81400 0.75532 0.64641 0.76123 0.84080 0.92125 -0.00746 0.15590 0.04898 0.50487 0.19997 0.50471 0.19811 0.51257 0.23486 0.51259 0.23573 0.51015 0.22589 0.51015 0.22592 0.50935 0.23035 0.50944 0.22965 0.51034 0.22934 0.51033 0.22908 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 Cl Cl S O O O C C C C C C C C C C C C C H H H H H H H H H H -0.028399 -0.035895 0.978588 -0.401391 -0.505211 -0.507940 -0.776630 0.524256 -0.335924 -0.332189 0.315206 -0.195124 -0.195476 -0.104104 -0.303812 -0.314204 -0.169193 -0.168189 -0.110957 0.295157 0.297179 0.252575 0.251678 0.263955 0.263937 0.260294 0.260907 0.260315 0.260589 0.00000 6.81701302e-01 -1.26036705e+00 7.69585729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7327 -3.2035 1.9561 4.1342 -135.4050 -133.5159 -125.1452 -1.8311 2.4367 8.4719 -4.0497 -2.1605 6.2102 -1.8311 2.4367 8.4719 12.0781 -38.7799 66.2574 7.5646 -20.8945 17.0280 -1.0732 -14.2771 12.0003 0.2770 -16211.1837 -643.1511 -713.2876 207.9474 234.4321 140.7940 -48.8651 172.9057 -20.6722 -2638.9353 -2454.7640 -210.3672 165.3619 53.9658 37.1415 0 -2043.9092357 3.208E-9 1.156E-4 -3.010823,-1.6062814,4.6171043,-1.3614,1.8116058,6.2986473 C01 [X(C13H10Cl2O3S1)] 0.6817013 -1.2603671 0.7695857 @ -0.000121303 -0.000048930 0.000035856 0.000120175 -0.000042784 0.000019810 0.000231637 -0.000360941 0.000414067 -0.000206605 -0.000006606 -0.000016811 -0.000017680 -0.000055337 -0.000494323 0.000012119 0.000364026 0.000191770 -0.000199387 0.000201736 -0.000145036 0.000043028 0.000028675 0.000043414 0.000003677 -0.000037376 0.000012660 0.000038281 -0.000021065 -0.000023781 0.000240821 -0.000110720 0.000001506 -0.000026223 -0.000023004 -0.000005298 -0.000058656 -0.000029838 0.000011930 0.000188505 0.000096017 -0.000036706 -0.000098525 0.000011446 0.000032999 -0.000078306 0.000040271 -0.000042245 0.000089126 0.000009182 0.000030251 0.000049155 -0.000033290 0.000012943 -0.000190227 0.000069379 -0.000049436 -0.000013234 -0.000041871 -0.000000892 -0.000005662 -0.000011250 0.000008458 -0.000003841 -0.000000880 0.000002050 -0.000007017 0.000001066 0.000001756 0.000000557 -0.000000190 0.000003373 0.000002646 0.000006104 -0.000003258 0.000010747 -0.000005916 -0.000001443 0.000015108 -0.000004981 0.000005971 -0.000014754 -0.000001380 -0.000005634 -0.000004165 0.000008460 -0.000003951 307.1082999999998 AuxInfo=1/0/N:9,10,12,13,7,8,14,1,5,6,3;17,18,15,16,19,11,2,4/E:(1,2)(3,4)(9,10);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:29ClClS3O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4;s9;s10;s1s12s13;s11;s11;s15;s16;s2s17s18;s7;s7;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000236342 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10Cl2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.1082999999998 0 1 AuxInfo=1/0/N:9,10,12,13,7,8,14,1,5,6,3;17,18,15,16,19,11,2,4/E:(1,2)(3,4)(9,10);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:29ClClS3O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4;s9;s10;s1s12s13;s11;s11;s15;s16;s2s17s18;s7;s7;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19834.inp" -scrdir="/scratch/" chk=000236342-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 000236342 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 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 (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| 0.000497 0.000119 0.083149 0.031890 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.723891e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.3215301526 234 532 234 81 81 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 29 29 29 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 0 307.1082999999998 AuxInfo=1/0/N:9,10,12,13,7,8,14,1,5,6,3;17,18,15,16,19,11,2,4/E:(1,2)(3,4)(9,10);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:29ClClS3O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4;s9;s10;s1s12s13;s11;s11;s15;s16;s2s17s18;s7;s7;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.175203 0.000000 7.068175 7.198047 0.000000 8.839506 5.999172 2.054599 0.000000 7.029460 7.463217 1.623194 3.049523 0.000000 7.207597 7.198055 1.624754 3.017401 2.799599 0.000000 6.107190 8.822137 2.033299 2.927956 3.022580 3.018854 0.000000 4.629329 10.038712 2.894980 4.308666 3.470129 3.554485 1.477861 0.000000 4.096453 10.687275 3.678107 5.180778 4.453005 3.725084 2.518664 1.423388 0.000000 4.096464 10.755558 3.671422 5.115420 3.627327 4.571956 2.517532 1.423147 2.454180 0.000000 9.972803 4.620380 2.932519 1.380128 3.650011 3.503601 4.246048 5.557958 6.347470 6.334836 0.000000 2.787997 11.924749 4.867292 6.517535 5.360102 4.830122 3.812875 2.461224 1.408385 2.835659 7.659197 0.000000 2.788121 11.986975 4.862824 6.465735 4.693395 5.514111 3.812242 2.461254 2.835938 1.408412 7.649122 2.468510 0.000000 1.816959 12.508112 5.339295 7.044926 5.440940 5.601688 4.290245 2.812385 2.424913 2.424698 8.210342 1.410699 1.410579 0.000000 10.606259 4.098564 3.690826 2.431434 4.649887 3.642819 5.021653 6.284266 6.813630 7.249902 1.425810 8.132036 8.503490 8.871350 0.000000 10.717212 4.098706 3.777057 2.427923 3.924140 4.559131 5.167997 6.418598 7.367052 6.951599 1.425644 8.614692 8.260626 8.989157 2.469897 0.000000 11.871758 2.789491 4.928434 3.712607 5.660939 4.776933 6.397645 7.634494 8.151750 8.549224 2.454450 9.438804 9.786649 10.165993 1.407723 2.844496 0.000000 11.972452 2.790078 4.994603 3.710259 5.082345 5.510371 6.513691 7.746340 8.621301 8.298158 2.454473 9.859429 9.577056 10.270261 2.844900 1.407573 2.474128 0.000000 12.483202 1.818872 5.448260 4.180594 5.821428 5.578673 7.013081 8.255107 8.943772 8.989778 2.801527 10.206772 10.247928 10.782300 2.427007 2.426951 1.412206 1.412660 0.000000 6.672630 8.683675 2.458978 2.886073 3.810922 3.023983 1.098724 2.201504 2.735500 3.458352 4.164132 4.129505 4.642863 4.883211 4.690387 5.296316 6.097207 6.575584 6.888387 0.000000 6.670120 8.754943 2.461080 2.806263 3.102046 3.798373 1.098858 2.200326 3.457119 2.733781 4.158402 4.640939 4.127229 4.880867 5.161723 4.869797 6.497576 6.267797 6.941540 1.824540 0.000000 4.956116 10.344115 3.725117 5.033645 4.818129 3.424413 2.736919 2.185701 1.095488 3.448393 6.124049 2.168165 3.931358 3.418764 6.377052 7.288005 7.703009 8.474569 8.632641 2.523437 3.782948 0.000000 4.956241 10.467762 3.712099 4.912721 3.370491 4.917951 2.734647 2.185082 3.448108 1.095356 6.099770 3.930924 2.168180 3.418501 7.179338 6.522387 8.432121 7.880050 8.715879 3.783291 2.522114 4.356030 0.000000 2.916142 12.527092 5.656586 7.293776 6.249615 5.351823 4.698653 3.456591 2.182107 3.928851 8.381893 1.093299 3.454369 2.178594 8.708499 9.414299 9.987720 10.610881 10.847455 4.840303 5.598485 2.509011 5.024074 0.000000 2.916744 12.631143 5.649669 7.211840 5.219723 6.411627 4.697515 3.456469 3.929122 2.182028 8.365452 3.454507 1.093284 2.178678 9.312537 8.837221 10.561018 10.144730 10.915437 5.600131 4.837657 5.024507 2.508983 4.349933 0.000000 10.218961 4.971040 3.658585 2.661095 4.906548 3.294342 4.760300 5.966677 6.300511 7.087064 2.178528 7.623524 8.289540 8.501720 1.094080 3.454228 2.181705 3.938748 3.428775 4.235107 5.082840 5.721690 7.170473 8.102201 9.182491 0.000000 10.419965 4.972247 3.809583 2.653948 3.622697 4.906481 5.026978 6.212069 7.313727 6.539041 2.177492 8.504449 7.844688 8.715921 3.453748 1.094202 3.938442 2.182357 3.429378 5.344886 4.546168 7.390940 5.963609 9.388125 8.314188 4.345481 0.000000 12.473013 2.915877 5.706481 4.607176 6.543781 5.293918 7.134619 8.329800 8.700465 9.334375 3.452115 9.969994 10.531445 10.797832 2.180926 3.937877 1.093551 3.459234 2.179798 6.723928 7.336655 8.142538 9.304487 10.423443 11.354633 2.530119 5.031885 0.000000 12.641881 2.916876 5.807353 4.603901 5.647345 6.427265 7.317277 8.509940 9.463832 8.927270 3.452226 10.662775 10.187315 10.970649 3.938378 2.181026 3.459313 1.093636 2.180380 7.475280 6.976168 9.395243 8.410403 11.456287 10.666468 5.032289 2.531393 4.353302 0.000000 C13H10Cl2O3S 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 0 307.1082999999998 AuxInfo=1/0/N:9,10,12,13,7,8,14,1,5,6,3;17,18,15,16,19,11,2,4/E:(1,2)(3,4)(9,10);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1,10.1,11.3;1.3,2.3,3.3,4.3,5.3,6.3,8.1/rA:29ClClS3O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4;s9;s10;s1s12s13;s11;s11;s15;s16;s2s17s18;s7;s7;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2083569 0.0786345 0.0776508 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= 10731 NPrTT= 53076 LenC2= 8356 LenP2D= 25763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.59D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2043.26014936513 -2043.48032998348 -0.220180618350 -2043.27776358800 0.202566395480 -2042.63514078781 0.642622800184 -2042.63507342934 0.000067358473 -2041.01060728278 1.624466146563 -2042.26233083586 -1.251723553080 -2039.68849541515 2.573835420707 -2043.73191227139 -4.043416856245 -2043.84472254573 -0.112810274331 -2043.89209744417 -0.047374898444 -2043.90344143968 -0.011343995516 -2043.90728517338 -0.003843733693 -2043.90885944927 -0.001574275890 -2043.90923218471 -0.000372735438 -2043.90924581187 -0.000013627162 -2043.90925280427 -0.000006992405 -2043.90925317817 -0.000000373901 -2043.90925334833 -0.000000170156 -2043.90925336987 -0.000000021535 -2043.90925337277 -0.000000002900 -2043.90925337295 -0.000000000181 -2043.90925337302 -0.000000000068 -2043.90925337 23 2.036749196225e+03 -8.057493880952e+03 2.360513901201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499038. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.38D-14 1.11D-09 XBig12= 3.23D+03 5.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.38D-14 1.11D-09 XBig12= 7.55D+02 6.36D+00. 87 vectors produced by pass 2 Test12= 1.38D-14 1.11D-09 XBig12= 3.41D+00 3.30D-01. 87 vectors produced by pass 3 Test12= 1.38D-14 1.11D-09 XBig12= 3.61D-03 1.03D-02. 79 vectors produced by pass 4 Test12= 1.38D-14 1.11D-09 XBig12= 9.92D-07 1.04D-04. 20 vectors produced by pass 5 Test12= 1.38D-14 1.11D-09 XBig12= 1.50D-10 1.37D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.11D-09 XBig12= 2.61D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 548.373 -0.779 172.281 5.468 -2.862 110.941 1100.146 -4.066 449.316 68.625 -8.948 256.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.200S 2017-12-16T08:12:25.000+01:00 -100.72318 -100.71546 -88.28533 -18.80093 -18.79035 -18.78999 -9.99476 -9.98463 -9.97948 -9.97793 -9.95883 -9.94726 -9.94706 -9.94564 -9.94553 -9.93655 -9.93632 -9.93275 -9.93261 -9.20216 -9.19444 -7.87772 -7.02794 -7.02016 -7.01435 -7.01367 -7.00667 -7.00598 -5.89822 -5.89550 -5.89426 -0.98526 -0.93949 -0.89691 -0.83652 -0.82182 -0.79563 -0.76781 -0.74022 -0.71736 -0.70693 -0.67560 -0.66010 -0.60532 -0.59171 -0.58043 -0.55724 -0.54671 -0.49262 -0.48003 -0.46912 -0.45373 -0.44638 -0.44490 -0.43668 -0.42088 -0.42019 -0.41298 -0.40930 -0.40395 -0.39216 -0.38595 -0.37379 -0.36466 -0.35483 -0.34439 -0.34297 -0.34259 -0.31950 -0.31492 -0.28726 -0.27990 -0.27866 -0.27031 -0.27019 -0.26494 -0.25847 -0.25392 -0.24429 -0.24165 -0.22020 -0.15855 -0.09866 -0.07481 -0.06289 -0.06178 -0.04766 -0.03232 -0.02399 -0.01185 0.01329 0.05752 0.07489 0.08248 0.08685 0.09649 0.11750 0.11965 0.12893 0.13493 0.13568 0.13903 0.14003 0.14787 0.15287 0.17991 0.18937 0.19578 0.20009 0.22659 0.23191 0.25240 0.25623 0.26942 0.27003 0.28332 0.28869 0.30239 0.30700 0.30855 0.31422 0.31577 0.32181 0.32248 0.33271 0.33707 0.33739 0.34402 0.35954 0.36108 0.36904 0.37455 0.37944 0.38144 0.38232 0.38987 0.39650 0.40029 0.40667 0.41868 0.42927 0.43612 0.45821 0.46844 0.47235 0.47998 0.49247 0.50023 0.51324 0.54952 0.57596 0.58249 0.59300 0.59642 0.60305 0.61558 0.62599 0.63210 0.64944 0.66048 0.66526 0.66612 0.67470 0.69290 0.71056 0.72479 0.72674 0.73910 0.74217 0.75064 0.76806 0.78474 0.80330 0.82639 0.83504 0.85677 0.87457 0.87735 0.88704 0.92765 0.93289 0.93485 0.95146 0.95933 0.98375 1.01280 1.02327 1.02578 1.04731 1.07480 1.11409 1.14995 1.15424 1.17243 1.18282 1.27245 1.27634 1.31864 1.39553 1.42197 1.42711 1.48429 1.71657 5.06943 5.08515 5.14194 5.85519 5.86245 5.88691 5.89029 5.89425 5.89718 7.22649 8.78259 8.78473 22.23365 22.25628 22.46805 22.47943 22.53168 22.54473 22.55733 22.59051 22.62237 22.65261 22.65618 22.73829 22.74052 41.38677 41.40930 41.53298 191.44003 217.68312 217.68586 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 Cl Cl S O O O C C C C C C C C C C C C C H H H H H H H H H H -0.028383 -0.035909 0.978848 -0.401391 -0.505263 -0.507990 -0.776683 0.524183 -0.335908 -0.332214 0.314867 -0.195147 -0.195481 -0.104085 -0.303629 -0.314169 -0.169278 -0.168234 -0.110850 0.295169 0.297182 0.252586 0.251704 0.263970 0.263957 0.260304 0.260904 0.260341 0.260599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S O O O C C C C C C C C C C C C C -0.028383 -0.035909 0.978848 -0.401391 -0.505263 -0.507990 -0.184332 0.524183 -0.083323 -0.080509 0.314867 0.068823 0.068476 -0.104085 -0.043325 -0.053265 0.091063 0.092365 -0.110850 0.00000 -6.85481114e-01 4.90228586e-02 1.47410088e+00 5.48373361e+02 -7.78739137e-01 1.72280905e+02 5.46842783e+00 -2.86220452e+00 1.10941321e+02 -5.5693 -1.7818 -0.0034 -0.0032 -0.0013 4.8172 9.2515 18.8675 22.4974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9307 17.9859 21.1187 25.8788 47.4930 51.4647 80.5579 105.3399 118.6443 144.3614 189.8390 224.6307 236.7028 251.3798 261.7446 337.9535 343.3590 360.9381 371.5024 387.0917 404.6078 406.3276 420.2795 428.7890 459.2574 524.4447 541.9363 618.0948 623.9122 624.5763 629.7381 706.2601 718.2190 808.0794 809.9962 811.5080 826.6595 829.6029 840.1829 849.5371 876.9963 952.3994 953.6183 957.8166 961.7383 969.5402 991.3796 1000.5983 1064.3572 1072.6701 1089.0044 1097.3663 1128.8852 1150.5159 1186.7423 1196.3486 1201.6866 1239.3497 1280.1306 1301.1962 1354.4166 1381.2915 1402.6242 1405.5296 1432.9298 1452.9705 1479.4898 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