Gaussian 09 GINC-KIMIK2069 CBGUSER 000215111 EM64L-G09RevD.01 24-Nov-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 243.5789999999999 0 1 AuxInfo=1/0/N:17,12,13,14,15,8,7,9,16,10,11,6,1,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28ClOOO1O1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s4s8;s3s5s6;s9;s9;s12;s13;s1s14s15;s3;s7;s7;s8;s8;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4586.inp" -scrdir="/scratch/" chk=000215111.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 000215111 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 17 17 17 16 6 10 11 17 10 11 7 9 11 8 18 19 10 20 21 12 13 14 22 15 23 16 24 16 25 26 27 28 1.7247 1.4551 1.4063 1.3842 1.4535 1.1954 1.1982 1.5506 1.5099 1.5456 1.5279 1.1075 1.1074 1.5088 1.1084 1.1094 1.4014 1.4046 1.3978 1.0958 1.395 1.0937 1.396 1.0906 1.3987 1.0899 1.0954 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 11 2 2 2 7 7 9 6 6 6 8 8 18 7 7 7 10 10 20 6 6 12 2 2 4 3 3 5 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 3 3 3 26 26 27 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 10 17 7 9 11 9 11 11 8 18 19 18 19 19 10 20 21 20 21 21 12 13 13 4 8 8 5 6 6 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 26 27 28 27 28 28 111.4482 116.6351 106.3305 108.3836 104.8953 114.2445 112.4084 110.0031 105.4885 110.4665 111.4492 111.3469 112.4462 105.7461 105.6008 112.5682 112.4827 110.6128 110.1624 105.4966 120.369 119.2683 120.3625 118.0565 109.8008 132.139 122.3537 107.6059 130.0404 120.0193 119.7318 120.2477 120.0767 119.8384 120.0798 118.7316 120.519 120.7491 118.6733 120.7293 120.5969 119.0269 118.8425 122.1305 110.1929 102.7598 108.7597 112.0457 110.7197 112.0448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 6 6 17 17 11 11 11 2 2 2 9 9 9 11 11 11 2 2 7 7 11 11 2 2 7 7 9 9 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 6 6 13 13 6 6 12 12 9 9 22 22 9 9 23 23 12 12 24 24 13 13 25 25 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 10 10 11 11 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 9 11 4 8 5 6 26 27 28 8 18 19 8 18 19 8 18 19 12 13 12 13 12 13 3 5 3 5 3 5 10 20 21 10 20 21 10 20 21 2 4 2 4 2 4 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 1 15 1 15 1 14 1 14 -7.4831 -130.7322 111.7904 179.8702 0.4882 2.5395 -177.5363 -49.1092 -168.6696 72.4266 11.2807 -109.1572 133.5946 130.7776 10.3397 -106.9085 -102.959 136.6032 19.355 1.7476 -178.3796 -116.5876 63.2853 115.9052 -64.2219 -163.0196 16.8969 -47.907 132.0094 80.6132 -99.4704 -10.8639 -131.6527 109.3256 108.9949 -11.7939 -130.8156 -132.5348 106.6764 -12.3453 6.7981 -172.4664 128.8536 -50.4109 -114.9021 65.8334 179.065 -1.3239 -0.8064 178.8046 -178.9986 1.8233 0.8743 -178.3038 0.1933 179.9722 -179.4157 0.3631 -0.3252 179.9214 178.851 -0.9025 -179.7909 0.3611 0.4308 -179.4172 179.857 -0.2947 -0.3892 179.4591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 42005 LenC2= 7434 LenP2D= 24710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00244 0.00445 0.00635 0.00846 0.01501 0.01913 0.02052 0.02087 0.02098 0.02117 0.02124 0.02129 0.02135 0.02140 0.02447 0.03499 0.04259 0.04644 0.05162 0.05499 0.05536 0.06392 0.06790 0.08485 0.08517 0.10198 0.10360 0.10773 0.11041 0.14249 0.15604 0.15975 0.16000 0.16001 0.16008 0.16036 0.16101 0.19074 0.19646 0.22003 0.22989 0.23370 0.24347 0.24912 0.25000 0.25339 0.25575 0.26183 0.26899 0.28504 0.28945 0.29720 0.30554 0.32663 0.32704 0.32849 0.33243 0.33502 0.34182 0.34255 0.34278 0.34305 0.34518 0.34725 0.34808 0.36094 0.38159 0.41342 0.41826 0.42173 0.45375 0.45800 0.46131 0.47075 0.49715 0.94750 1.06578 RFO step: Lambda=-2.41407356D-08. 1 2 0.00066060 0.00000025 0.00000024 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.44604 2.80913 2.69550 2.63705 2.80852 2.33482 2.35115 2.95352 2.88928 2.94343 2.91447 2.08544 2.07756 2.89677 2.07979 2.09072 2.67598 2.67784 2.66955 2.06543 2.66687 2.06864 2.65918 2.06660 2.66212 2.06666 2.08351 2.07588 2.08336 1.92028 2.01632 1.81958 1.89565 1.86731 2.01131 1.94310 1.91850 1.79549 1.89455 1.95120 1.92786 1.98858 1.90264 1.81690 1.99621 1.96086 1.91851 1.88816 1.88023 2.09719 2.09996 2.08598 2.12060 1.89684 2.26570 2.16219 1.91229 2.20867 2.10208 2.08452 2.09650 2.10439 2.09834 2.08036 2.07494 2.10476 2.10348 2.07279 2.10744 2.10295 2.08039 2.07664 2.12615 1.92204 1.82917 1.91770 1.94354 1.90876 1.94149 -0.37439 -2.52729 1.68577 -3.10102 0.04988 0.06179 -3.07135 -1.04126 -3.13336 1.06236 0.54001 -1.50302 2.68081 2.61583 0.57280 -1.52656 -1.46737 2.77278 0.67343 -0.28766 2.86475 -2.32074 0.83166 1.74990 -1.38088 -2.96664 0.18369 -0.98901 2.16132 1.26132 -1.87154 -0.50686 -2.60071 1.53201 1.51238 -0.58148 -2.73194 -2.62237 1.56696 -0.58350 0.29965 -2.83161 2.44523 -0.68602 -1.78919 1.36274 -3.14071 0.01534 -0.00984 -3.13698 3.14080 0.01456 0.00995 -3.11629 0.00474 -3.13669 3.13178 -0.00965 -0.00492 3.13854 3.12147 -0.01825 3.14093 0.00036 -0.00083 -3.14140 -3.14084 -0.00027 -0.00112 3.13946 0.00001 -0.00002 -0.00004 -0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00011 -0.00005 -0.00012 -0.00005 0.00005 -0.00003 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00007 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00006 -0.00007 0.00005 -0.00002 0.00004 -0.00006 0.00003 -0.00006 0.00010 -0.00004 0.00008 -0.00010 -0.00002 0.00001 0.00001 0.00006 0.00000 -0.00006 0.00006 -0.00001 -0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00010 -0.00008 -0.00014 -0.00001 0.00032 -0.00010 -0.00003 -0.00027 -0.00026 -0.00027 -0.00015 -0.00013 -0.00004 -0.00016 -0.00014 -0.00005 -0.00013 -0.00011 -0.00002 0.00027 0.00022 0.00029 0.00025 0.00030 0.00025 0.00023 0.00030 0.00019 0.00026 0.00019 0.00026 0.00032 0.00038 0.00048 0.00027 0.00033 0.00043 0.00020 0.00026 0.00036 -0.00040 -0.00003 -0.00047 -0.00011 -0.00057 -0.00020 -0.00002 -0.00005 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00016 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00011 -0.00009 0.00005 0.00002 0.00014 0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00005 -0.00007 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00008 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00007 -0.00006 -0.00011 0.00016 0.00000 -0.00011 0.00011 -0.00099 -0.00093 -0.00098 0.00012 0.00013 0.00015 -0.00001 0.00001 0.00002 0.00024 0.00025 0.00027 0.00061 0.00039 0.00070 0.00047 0.00052 0.00029 -0.00030 -0.00008 -0.00039 -0.00017 -0.00020 0.00002 -0.00011 -0.00010 -0.00015 -0.00009 -0.00009 -0.00014 -0.00017 -0.00017 -0.00022 0.00006 -0.00011 0.00008 -0.00009 0.00009 -0.00008 -0.00007 -0.00018 0.00015 0.00005 0.00009 0.00015 -0.00013 -0.00008 -0.00007 -0.00005 0.00003 0.00006 0.00004 0.00002 -0.00002 -0.00003 0.00006 -0.00002 0.00003 -0.00005 -0.00004 0.00004 -0.00003 0.00005 0.00009 -0.00009 -0.00018 -0.00010 0.00009 -0.00003 -0.00002 -0.00001 0.00002 0.00015 0.00000 0.00003 0.00000 0.00012 0.00002 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00010 0.00002 -0.00006 -0.00009 -0.00009 0.00004 0.00000 0.00017 0.00007 -0.00005 0.00010 -0.00004 0.00004 -0.00011 -0.00004 -0.00002 0.00011 -0.00002 0.00007 -0.00009 -0.00003 0.00003 0.00001 0.00008 0.00000 -0.00009 0.00003 0.00007 -0.00010 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00000 0.00002 -0.00003 0.00003 0.00004 -0.00017 -0.00014 -0.00025 0.00015 0.00032 -0.00021 0.00008 -0.00126 -0.00119 -0.00125 -0.00004 0.00000 0.00011 -0.00017 -0.00013 -0.00003 0.00010 0.00014 0.00025 0.00088 0.00061 0.00099 0.00072 0.00082 0.00054 -0.00008 0.00022 -0.00020 0.00009 -0.00001 0.00028 0.00021 0.00028 0.00033 0.00018 0.00024 0.00029 0.00003 0.00009 0.00014 -0.00033 -0.00014 -0.00039 -0.00020 -0.00047 -0.00028 -0.00009 -0.00023 0.00018 0.00004 0.00012 0.00014 -0.00015 -0.00013 -0.00009 -0.00007 0.00004 0.00006 0.00003 0.00003 0.00002 0.00002 0.00007 -0.00003 0.00005 -0.00005 -0.00004 0.00006 -0.00004 0.00006 3.44613 2.80904 2.69532 2.63695 2.80861 2.33479 2.35113 2.95351 2.88929 2.94358 2.91447 2.08547 2.07755 2.89689 2.07980 2.09072 2.67598 2.67787 2.66957 2.06543 2.66688 2.06863 2.65919 2.06660 2.66213 2.06665 2.08352 2.07587 2.08335 1.92038 2.01634 1.81952 1.89556 1.86722 2.01135 1.94309 1.91867 1.79555 1.89451 1.95130 1.92782 1.98862 1.90253 1.81687 1.99619 1.96097 1.91849 1.88823 1.88014 2.09716 2.09999 2.08598 2.12069 1.89684 2.26561 2.16222 1.91237 2.20856 2.10208 2.08449 2.09652 2.10438 2.09831 2.08040 2.07493 2.10478 2.10347 2.07279 2.10746 2.10294 2.08038 2.07664 2.12616 1.92197 1.82917 1.91772 1.94352 1.90879 1.94153 -0.37456 -2.52743 1.68552 -3.10087 0.05020 0.06158 -3.07127 -1.04252 -3.13455 1.06111 0.53998 -1.50302 2.68092 2.61566 0.57266 -1.52658 -1.46727 2.77292 0.67367 -0.28678 2.86535 -2.31975 0.83238 1.75071 -1.38034 -2.96672 0.18390 -0.98921 2.16142 1.26131 -1.87125 -0.50664 -2.60044 1.53233 1.51256 -0.58124 -2.73165 -2.62234 1.56705 -0.58336 0.29932 -2.83175 2.44484 -0.68622 -1.78966 1.36246 -3.14080 0.01511 -0.00966 -3.13694 3.14092 0.01470 0.00980 -3.11642 0.00465 -3.13676 3.13182 -0.00958 -0.00489 3.13857 3.12149 -0.01824 3.14100 0.00033 -0.00078 -3.14145 -3.14088 -0.00021 -0.00116 3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.002892 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.601249e-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 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 17 17 17 16 6 10 11 17 10 11 7 9 11 8 18 19 10 20 21 12 13 14 22 15 23 16 24 16 25 26 27 28 1.8236 1.4865 1.4264 1.3955 1.4862 1.2355 1.2442 1.5629 1.5289 1.5576 1.5423 1.1036 1.0994 1.5329 1.1006 1.1064 1.4161 1.4171 1.4127 1.093 1.4112 1.0947 1.4072 1.0936 1.4087 1.0936 1.1025 1.0985 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 11 2 2 2 7 7 9 6 6 6 8 8 18 7 7 7 10 10 20 6 6 12 2 2 4 3 3 5 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 3 3 3 26 26 27 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 10 17 7 9 11 9 11 11 8 18 19 18 19 19 10 20 21 20 21 21 12 13 13 4 8 8 5 6 6 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 26 27 28 27 28 28 110.0241 115.5266 104.2544 108.6127 106.989 115.2393 111.3312 109.9217 102.8737 108.5499 111.7957 110.4583 113.9373 109.0135 104.1009 114.3747 112.3489 109.9226 108.1836 107.7292 120.1604 120.3191 119.5176 121.5016 108.6808 129.815 123.8844 109.5664 126.5472 120.4403 119.4339 120.1206 120.5725 120.2259 119.1958 118.8856 120.5941 120.5204 118.762 120.7476 120.4903 119.1976 118.9827 121.8196 110.1248 104.8037 109.8761 111.3567 109.364 111.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 6 6 17 17 11 11 11 2 2 2 9 9 9 11 11 11 2 2 7 7 11 11 2 2 7 7 9 9 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 6 6 13 13 6 6 12 12 9 9 22 22 9 9 23 23 12 12 24 24 13 13 25 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 10 10 11 11 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 9 11 4 8 5 6 26 27 28 8 18 19 8 18 19 8 18 19 12 13 12 13 12 13 3 5 3 5 3 5 10 20 21 10 20 21 10 20 21 2 4 2 4 2 4 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 1 15 1 15 1 14 1 -21.4508 -144.803 96.5873 -177.6754 2.8581 3.5402 -175.9755 -59.66 -179.5285 60.8689 30.9405 -86.1166 153.5992 149.8759 32.8188 -87.4654 -84.0743 158.8686 38.5845 -16.4816 164.1379 -132.9689 47.6506 100.2618 -79.1187 -169.976 10.5245 -56.6658 123.8346 72.2683 -107.2313 -29.0409 -149.01 87.7775 86.653 -33.3161 -156.5286 -150.2505 89.7804 -33.4321 17.1687 -162.2391 140.1015 -39.3062 -102.5128 78.0795 -179.9493 0.8788 -0.5638 -179.7357 179.9544 0.8344 0.5699 -178.5501 0.2715 -179.719 179.4377 -0.5527 -0.2821 179.8253 178.8468 -1.0458 179.962 0.0204 -0.0476 -179.9891 -179.9569 -0.0152 -0.064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.5789999999999 AuxInfo=1/0/N:17,12,13,14,15,8,7,9,16,10,11,6,1,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28ClOOO1O1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s4s8;s3s5s6;s9;s9;s12;s13;s1s14s15;s3;s7;s7;s8;s8;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619356 0.000000 6.874280 3.568535 0.000000 8.421668 2.233422 5.404293 0.000000 7.332699 2.754850 2.264209 4.476875 0.000000 6.004466 1.455086 2.366235 3.472420 2.491498 0.000000 6.773512 2.406372 2.791089 3.598007 3.620892 1.550644 0.000000 7.877398 2.385731 3.945303 2.475005 4.147061 2.450386 1.527909 0.000000 4.494714 2.404784 3.049178 4.477034 3.362841 1.509932 2.570461 3.655286 0.000000 7.672380 1.406321 4.309877 1.195414 3.721062 2.364641 2.418857 1.508783 3.492085 0.000000 6.700886 2.379603 1.384152 4.308815 1.198206 1.545636 2.573088 3.412498 2.503106 3.316162 0.000000 3.988910 2.683139 4.350410 4.496803 4.124692 2.526565 3.625394 4.352163 1.401431 3.793106 3.557084 0.000000 3.986009 3.720522 3.011868 5.776852 4.046025 2.515254 3.157656 4.541464 1.404586 4.711066 3.080658 2.434510 0.000000 2.694450 4.079395 5.327790 5.800312 5.277136 3.810253 4.795540 5.631388 2.424432 5.149187 4.722935 1.397789 2.810762 0.000000 2.694111 4.827014 4.298000 6.843172 5.214474 3.801056 4.448593 5.777263 2.425425 5.859460 4.372294 2.812128 1.394966 2.445813 0.000000 1.724714 4.943755 5.282732 6.828361 5.716314 4.279817 5.103705 6.213588 2.770012 6.015399 5.028721 2.403897 2.403009 1.396017 1.398650 0.000000 7.780081 4.776818 1.453461 6.535363 2.692782 3.734871 4.185185 5.210634 4.343642 5.525139 2.415003 5.567395 4.153121 6.451032 5.271938 6.304812 0.000000 6.238909 3.079954 3.466316 4.206779 4.528825 2.198214 1.107537 2.189320 2.589289 3.100402 3.414596 3.546855 2.926596 4.499239 4.023900 4.669688 4.883957 0.000000 7.319673 3.254094 2.315212 4.430992 3.677453 2.210596 1.107410 2.202940 3.227555 3.274671 2.607887 4.469374 3.457541 5.572239 4.792729 5.679250 3.555531 1.765977 0.000000 8.119701 3.192436 4.889029 2.825850 5.226097 3.304233 2.205181 1.108361 4.247868 2.163872 4.443103 4.797158 5.070311 5.960822 6.181385 6.542535 6.194449 2.365891 2.888287 0.000000 8.854354 3.098565 4.083761 2.892718 4.280771 3.145906 2.204913 1.109390 4.515371 2.158947 3.683223 5.319916 5.310930 6.631365 6.621663 7.167889 5.146465 3.007429 2.385164 1.765294 0.000000 4.861583 2.269246 4.822316 3.753635 4.145378 2.731071 3.844618 4.188770 2.165217 3.293380 3.781356 1.095843 3.424721 2.167465 3.907865 3.403123 6.028895 3.928717 4.796631 4.620872 5.142177 0.000000 4.855170 4.116499 2.395467 6.120774 4.000955 2.712356 3.028201 4.535348 2.167445 4.972725 2.943325 3.422897 1.093726 3.904300 2.161379 3.399731 3.449859 2.887498 2.964145 5.117631 5.129093 4.322815 0.000000 2.848278 4.696292 6.336919 6.174982 6.049035 4.690649 5.690295 6.354366 3.416465 5.705369 5.618644 2.165986 3.901309 1.090598 3.431904 2.166819 7.438466 5.394212 6.540739 6.612270 7.380327 2.503658 4.994818 0.000000 2.843680 5.818248 4.758203 7.840959 5.954145 4.679006 5.169401 6.583673 3.418485 6.812176 5.093866 3.901988 2.165107 3.429829 1.089929 2.167031 5.558977 4.684173 5.339316 6.962786 7.366899 4.997730 2.500146 4.326651 0.000000 8.652168 4.859045 2.100417 6.372583 2.537029 4.077982 4.515392 5.260305 4.945383 5.479830 2.633494 6.090899 5.002580 7.101597 6.187710 7.121966 1.095450 5.379102 3.898209 6.302982 5.013268 6.380676 4.385999 8.035314 6.565966 0.000000 8.139968 5.533899 2.003440 7.222056 3.724938 4.358737 4.487756 5.591218 4.911724 6.154262 3.259451 6.228256 4.486262 7.040629 5.550361 6.730974 1.094707 5.057003 3.659131 6.480919 5.465360 6.782509 3.582233 8.077852 5.664045 1.816210 0.000000 7.370103 5.123225 2.081833 7.056062 2.854337 4.115021 4.850300 5.947170 4.417231 6.078138 2.777811 5.510614 4.124520 6.233217 5.042932 6.013500 1.094609 5.466698 4.374501 6.936351 6.009681 6.032617 3.553518 7.180829 5.276435 1.801845 1.815503 0.000000 0.6511998 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97429 1.01003 1.08680 0.92479 1.78365 1.80258 1.80281 0.22823 0.22721 0.22731 0.68763 0.92286 0.92447 0.53133 0.94648 0.95873 1.13240 0.85920 0.94990 0.92783 1.11320 1.12627 1.18343 0.29281 0.30625 0.36830 1.13233 0.85935 0.94568 0.88139 1.25610 0.99181 1.19660 0.47507 0.16027 0.38876 1.13246 0.85919 0.97936 0.81985 1.12984 1.05540 1.22490 0.32876 0.27209 0.34391 1.13247 0.85917 0.97978 0.82266 1.01834 1.28852 1.10093 0.32748 0.39232 0.22025 1.17439 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0.22747 0.50420 0.23056 0.50830 0.20070 0.51273 0.21809 0.51305 0.22713 0.51398 0.23037 0.51159 0.23889 0.51514 0.25262 0.51376 0.24150 0.1598 3.5085 -5.0514 6.1524 -115.5368 -97.0802 -107.6000 -7.2208 12.2698 -1.1488 -8.7978 9.6588 -0.8610 -7.2208 12.2698 -1.1488 -133.1221 65.8500 -20.6174 -19.9136 39.1445 -35.9520 -24.8671 -7.0136 -15.1513 -19.5890 -4576.6006 -1474.7334 -545.6882 119.0101 46.0574 59.3905 49.2682 8.3636 39.5596 -1055.3555 -817.9200 -361.3068 28.3496 51.9464 68.6397 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 0 243.5789999999999 AuxInfo=1/0/N:17,12,13,14,15,8,7,9,16,10,11,6,1,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28ClOOO1O1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s4s8;s3s5s6;s9;s9;s12;s13;s1s14s15;s3;s7;s7;s8;s8;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.785030 0.000000 6.901815 3.671467 0.000000 8.866837 2.324410 5.464387 0.000000 7.569187 2.773873 2.330504 4.301901 0.000000 6.162385 1.486528 2.414393 3.558395 2.506410 0.000000 6.975385 2.407630 2.910439 3.623621 3.599843 1.562937 0.000000 8.271455 2.405216 3.819110 2.510331 3.775897 2.428062 1.542269 0.000000 4.633449 2.449131 3.020845 4.683615 3.444682 1.528940 2.611189 3.783652 0.000000 8.015778 1.426395 4.315518 1.235532 3.488459 2.386728 2.424942 1.532903 3.624269 0.000000 6.849288 2.447232 1.395469 4.289872 1.244176 1.557597 2.576813 3.167278 2.527186 3.221529 0.000000 4.108211 2.747035 4.202398 4.884488 4.019390 2.553130 3.782461 4.682759 1.416067 4.080740 3.458538 0.000000 4.105021 3.766676 3.133418 5.907632 4.349972 2.556003 3.104408 4.559994 1.417053 4.773157 3.265757 2.447569 0.000000 2.794483 4.148641 5.187129 6.211431 5.242554 3.854971 4.954569 5.991421 2.455172 5.449163 4.669452 1.412666 2.830016 0.000000 2.792745 4.887324 4.361283 7.048051 5.501120 3.856742 4.455309 5.894846 2.456414 5.987545 4.527494 2.832614 1.411245 2.460699 0.000000 1.823565 5.015164 5.230138 7.154415 5.855015 4.338821 5.203133 6.481199 2.809886 6.245838 5.082837 2.428233 2.426796 1.407179 1.408731 0.000000 7.797786 4.882024 1.486205 6.543382 2.747884 3.797451 4.326604 5.031368 4.342800 5.490973 2.437949 5.370236 4.374779 6.256506 5.421136 6.258525 0.000000 6.559974 2.857413 3.767797 3.975942 4.542597 2.181299 1.103568 2.187748 2.675708 2.897689 3.490686 3.724140 2.989781 4.721085 4.162951 4.878535 5.231351 0.000000 7.264780 3.348861 2.485705 4.565046 3.809559 2.219784 1.099397 2.227818 3.116146 3.375222 2.696613 4.456940 3.199356 5.522185 4.561894 5.541827 3.799021 1.793620 0.000000 8.857561 3.260984 4.797269 2.781457 4.871847 3.382736 2.234029 1.100575 4.579573 2.170438 4.249423 5.433422 5.251201 6.672349 6.523375 7.121646 6.015872 2.452873 2.823643 0.000000 9.008151 2.999750 3.662349 2.952705 3.531673 2.930738 2.213654 1.106363 4.416246 2.152281 3.116259 5.379927 5.144095 6.724477 6.535598 7.194850 4.625404 3.094090 2.478708 1.782383 0.000000 4.971519 2.342548 4.625853 4.254818 3.871800 2.746452 4.047311 4.601616 2.172792 3.668647 3.596223 1.092981 3.435690 2.177125 3.925545 3.422831 5.736528 4.091282 4.869148 5.353685 5.274731 0.000000 4.959954 4.169570 2.732736 6.157843 4.458591 2.765408 2.871873 4.400566 2.183608 4.951988 3.262152 3.442380 1.094675 3.924548 2.167273 3.417373 3.950744 2.859769 2.599262 5.047534 4.858196 4.343405 0.000000 2.925218 4.768047 6.151062 6.662930 5.928692 4.734384 5.886163 6.789508 3.448702 6.061003 5.518074 2.182688 3.923588 1.093597 3.448826 2.176957 7.155598 5.636895 6.530961 7.445557 7.539264 2.517755 5.018092 0.000000 2.921108 5.876645 4.889329 8.000576 6.329119 4.737620 5.134117 6.639681 3.450731 6.901291 5.305194 3.926207 2.183061 3.448404 1.093627 2.178061 5.827979 4.798800 5.055364 7.209986 7.240926 5.019151 2.504456 4.347123 0.000000 8.776615 5.043944 2.133540 6.374322 2.705749 4.174630 4.584064 4.960794 5.014677 5.431352 2.725075 6.015378 5.236761 7.036823 6.379919 7.175015 1.102547 5.600809 4.085214 5.926089 4.336985 6.221820 4.805716 7.899395 6.843129 0.000000 7.970493 5.708852 2.061506 7.381670 3.810732 4.472500 4.764780 5.612624 4.871622 6.272285 3.316147 6.000388 4.588814 6.757800 5.535210 6.537705 1.098506 5.573432 4.031190 6.506284 5.222138 6.507772 3.966343 7.713189 5.739151 1.817819 0.000000 7.491116 5.101408 2.130346 6.912631 2.760804 4.130845 4.977492 5.707718 4.437141 5.915999 2.729986 5.232731 4.532015 5.999945 5.396278 6.053722 1.102467 5.831607 4.609403 6.749828 5.380161 5.569323 4.328420 6.804248 5.842669 1.799194 1.816481 0.000000 0.6776479 0.2388443 0.2019839 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 42005 LenC2= 7408 LenP2D= 24535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.75D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 193 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1223.42716835595 -1223.31662163342 0.110546722532 -1223.64443133558 -0.327809702155 -1223.66391855051 -0.019487214934 -1223.77389546759 -0.109976917078 -1223.78055353823 -0.006658070645 -1223.78104993263 -0.000496394392 -1223.78116304562 -0.000113112996 -1223.78117307970 -0.000010034077 -1223.78124960083 -0.000076521125 -1223.78124881045 0.000000790375 -1223.78125002223 -0.000001211779 -1223.78125007870 -0.000000056475 -1223.78125010948 -0.000000030772 -1223.78125011187 -0.000000002395 -1223.78125011198 -0.000000000108 -1223.78125011196 0.000000000025 -1223.78125011193 0.000000000028 -1223.78125011 18 1.219989499785e+03 -5.495597876449e+03 1.743222615596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.28545754e-02 1.38034502e+00 -1.98737852e+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 27 28 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.046004705 -0.007160496 0.001081824 0.005020550 -0.000474254 0.003955171 0.004725116 -0.004968269 -0.016004389 -0.043971160 -0.049949813 0.028282777 -0.023534401 0.009441354 0.066695101 -0.004180696 0.005258377 0.008807339 0.003239035 0.006870476 -0.020700254 -0.009328761 -0.000863990 -0.014682219 -0.002575284 0.003896342 -0.001116657 0.027175235 0.030348921 -0.017232659 0.020229764 -0.011891020 -0.056924566 -0.007057637 -0.007411674 0.007311701 -0.002880729 0.006309276 -0.005639690 -0.000133785 -0.004809900 0.003655815 0.002233736 0.004244493 -0.003895806 -0.021697932 0.003585580 -0.000672895 0.000534072 0.005128725 -0.004352608 -0.000690374 -0.000370773 0.004613324 0.001734810 -0.003569094 0.003792017 -0.000155485 0.000731221 0.004706331 0.001665176 -0.001643247 0.003819023 0.001103306 0.001773620 -0.001262426 0.000287495 -0.000065039 -0.000664508 0.001597483 -0.001410391 0.000951364 0.002299151 0.001142198 -0.001232326 -0.003330686 0.003150304 0.002664741 -0.000336368 0.007136193 0.000222167 0.002023662 0.005570880 0.003822310 0.066695101 0.015660764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1223.79948265008 -1223.79952577572 -0.000043125638 -1223.79963187716 -0.000106101439 -1223.79962968162 0.000002195538 -1223.79963245947 -0.000002777847 -1223.79963239272 0.000000066743 -1223.79963251324 -0.000000120519 -1223.79963251559 -0.000000002344 -1223.79963251569 -0.000000000106 -1223.79963251575 -0.000000000057 -1223.79963251572 0.000000000032 -1223.79963252 11 1.218966553850e+03 -5.454115541551e+03 1.723082526963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709481 -18.832310 -18.817193 -18.785779 -18.772861 -10.050902 -10.040964 -10.011924 -9.978045 -9.970087 -9.943202 -9.938586 -9.937500 -9.932680 -9.932006 -9.930314 -9.926779 -9.188497 -7.014247 -7.000572 -7.000158 -1.035976 -1.017120 -0.959946 -0.952692 -0.821270 -0.782201 -0.756696 -0.724036 -0.701589 -0.682862 -0.651548 -0.598867 -0.577768 -0.556130 -0.544281 -0.508726 -0.497134 -0.486863 -0.453303 -0.438117 -0.436065 -0.431519 -0.428182 -0.417747 -0.407683 -0.398866 -0.398109 -0.387030 -0.379231 -0.368572 -0.362162 -0.358173 -0.338091 -0.337279 -0.333397 -0.323035 -0.314338 -0.298139 -0.281290 -0.275059 -0.271144 -0.252764 -0.249176 -0.237485 -0.227619 -0.079969 -0.061756 -0.055630 -0.050349 -0.020994 0.012469 0.031652 0.071538 0.077116 0.079519 0.081229 0.097972 0.106885 0.111039 0.119325 0.132631 0.137187 0.141180 0.153184 0.158469 0.165094 0.169400 0.176553 0.178858 0.195604 0.199611 0.211532 0.219472 0.226131 0.242849 0.245996 0.251255 0.263120 0.266026 0.272500 0.280919 0.287980 0.294105 0.304175 0.309894 0.326685 0.331534 0.337602 0.345058 0.347725 0.355050 0.368846 0.375638 0.385591 0.388875 0.398204 0.409043 0.416949 0.432120 0.437795 0.445048 0.454217 0.474799 0.486359 0.487595 0.506646 0.514452 0.528392 0.532621 0.545991 0.573539 0.602176 0.621957 0.625111 0.666845 0.682735 0.686679 0.689174 0.701732 0.725852 0.733551 0.745761 0.778198 0.790846 0.803886 0.814439 0.822567 0.832835 0.854436 0.876399 0.889980 0.905812 0.928886 0.948217 0.970008 0.973730 0.993032 1.023905 1.034109 1.042433 1.047258 1.066297 1.088914 1.101130 1.111609 1.140800 1.165620 1.170229 1.208380 1.248720 1.324865 1.354751 1.371480 1.464039 1.640257 1.658941 1.721272 1.796580 5.868853 5.900244 5.904052 8.800463 22.265936 22.404444 22.437668 22.483403 22.529779 22.538266 22.554321 22.609495 22.626212 22.667069 22.683530 22.763621 41.481616 41.507133 41.532309 41.560165 217.702079 137.016889 29.115996 29.114895 29.116561 29.116749 15.955710 15.957104 15.957890 15.956568 15.958500 15.953987 15.955597 15.956198 15.954538 15.954491 15.954643 15.954466 21.398085 20.479079 20.497488 20.497610 2.452865 2.493994 2.751462 2.806511 1.815971 2.134543 1.754296 1.797426 1.620781 1.807085 1.909531 1.494762 1.524711 1.688572 1.841211 1.759190 1.276277 1.425702 1.305940 1.478415 1.448245 1.546627 2.013710 1.674326 1.543289 1.246359 1.557624 1.566660 1.419411 1.941461 1.697303 1.235236 1.633778 1.622760 1.819279 1.866834 2.029563 1.784528 2.288041 2.380246 2.473543 2.231474 1.270137 2.414112 1.816444 2.056708 1.606694 2.069310 1.874803 2.658352 2.287191 1.876163 1.558735 1.717954 1.302375 1.513945 1.405769 1.977215 1.600168 1.484443 1.769267 1.326925 1.277811 1.147477 1.298954 1.379638 1.313532 1.469043 1.574442 1.014552 1.359854 1.563027 1.928685 1.376772 1.791248 1.897995 2.216891 1.479247 1.589008 1.477479 1.800563 1.754191 1.385398 1.743614 1.666836 1.400393 1.836186 2.045460 1.808206 1.769058 1.825845 2.007317 1.775752 1.791272 2.239927 1.942623 1.927926 1.893415 2.088329 1.768467 2.258738 1.796038 2.067096 2.014426 2.939228 2.535223 3.081000 2.082566 2.161565 2.035917 2.430348 3.321760 2.813206 2.084865 2.200491 3.059260 2.563476 2.417780 2.480022 2.544886 2.653738 2.604089 2.742089 2.632528 2.716299 2.674227 2.745691 2.923370 2.794329 2.790484 2.898437 2.817315 2.847685 3.016138 3.009448 2.961469 2.962070 2.930507 2.654506 2.903751 2.880254 2.783747 2.691488 3.397435 2.882606 2.951616 2.946214 2.830626 2.721986 2.800628 3.305312 2.806750 3.101175 3.015909 5.057395 5.112636 5.390478 5.486911 16.519026 16.515060 16.580451 34.860215 57.408352 57.404724 57.400843 57.391318 57.401380 57.409578 57.407770 57.406337 57.381709 57.390935 57.397271 57.383765 105.848747 105.847195 105.840250 105.839738 561.919516 1.218966553850D+03 PT3389.900S 2017-11-24T10:29:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H -0.007053 -0.259584 -0.287367 -0.145760 -0.141926 0.131356 -0.505252 -0.551036 0.352349 0.156476 0.182729 -0.361516 -0.342414 -0.198260 -0.225917 -0.160360 -0.501730 0.255414 0.274301 0.268161 0.265245 0.290992 0.269178 0.259822 0.255650 0.249516 0.232244 0.244739 0.00000 -10.05090 -10.04096 -10.01192 -9.97805 -9.97009 -9.94320 -9.93859 -9.93750 -9.93268 -9.93201 -9.93031 -9.92678 -9.18850 -7.01425 -7.00057 -7.00016 -1.03598 -1.01712 -0.95995 -0.95269 -0.82127 -0.78220 -0.75670 -0.72404 -0.70159 -0.68286 -0.65155 -0.59887 -0.57777 -0.55613 -0.54428 -0.50873 -0.49713 -0.48686 -0.45330 -0.43812 -0.43607 -0.43152 -0.42818 -0.41775 -0.40768 -0.39887 -0.39811 -0.38703 -0.37923 -0.36857 -0.36216 -0.35817 -0.33809 -0.33728 -0.33340 -0.32303 -0.31434 -0.29814 -0.28129 -0.27506 -0.27114 -0.25276 -0.24918 -0.23749 -0.22762 -0.07997 -0.06176 -0.05563 -0.05035 -0.02099 0.01247 0.03165 0.07154 0.07712 0.07952 0.08123 0.09797 0.10688 0.11104 0.11933 0.13263 0.13719 0.14118 0.15318 0.15847 0.16509 0.16940 0.17655 0.17886 0.19560 0.19961 0.21153 0.21947 0.22613 0.24285 0.24600 0.25126 0.26312 0.26603 0.27250 0.28092 0.28798 0.29410 0.30417 0.30989 0.32668 0.33153 0.33760 0.34506 0.34772 0.35505 0.36885 0.37564 0.38559 0.38887 0.39820 0.40904 0.41695 0.43212 0.43780 0.44505 0.45422 0.47480 0.48636 0.48760 0.50665 0.51445 0.52839 0.53262 0.54599 0.57354 0.60218 0.62196 0.62511 0.66685 0.68273 0.68668 0.68917 0.70173 0.72585 0.73355 0.74576 0.77820 0.79085 0.80389 0.81444 0.82257 0.83284 0.85444 0.87640 0.88998 0.90581 0.92889 0.94822 0.97001 0.97373 0.99303 1.02390 1.03411 1.04243 1.04726 1.06630 1.08891 1.10113 1.11161 1.14080 1.16562 1.17023 1.20838 1.24872 1.32487 1.35475 1.37148 1.46404 1.64026 1.65894 1.72127 1.79658 5.86885 5.90024 5.90405 8.80046 22.26594 22.40444 22.43767 22.48340 22.52978 22.53827 22.55432 22.60950 22.62621 22.66707 22.68353 22.76362 41.48162 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-0.00710 0.07390 0.00571 0.20408 0.23380 0.07328 -0.06870 0.02421 0.09208 0.08886 -0.04696 0.28299 -0.15360 -0.47146 0.19460 -0.17778 0.21536 0.41983 0.33927 -0.55120 0.01346 -0.28942 -1.19950 -0.25895 -0.25602 0.10254 0.22383 -0.49826 -0.09169 -0.50744 0.05833 0.08889 -0.58600 -1.57520 -0.35062 -0.48969 -0.91831 -0.70207 0.00987 0.28580 0.45391 0.50356 -0.23610 0.20608 0.04517 0.15205 -0.11822 0.06173 0.02527 0.04427 0.43011 0.27042 0.11608 0.00238 -0.00232 0.00192 -0.00567 -0.00015 -0.00012 0.02887 -0.17620 0.00178 0.01483 -0.00843 0.00022 -0.00731 0.01115 -0.00453 -0.00431 0.05841 0.00061 -0.01308 0.00653 -0.00105 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97461 1.01037 1.08829 0.92794 1.78199 1.80255 1.80298 0.22890 0.22767 0.22745 0.65939 0.91700 0.92454 0.56610 0.97268 0.97160 1.13246 0.85915 0.95347 0.93153 1.08136 1.11816 1.19749 0.27253 0.31919 0.38528 1.13240 0.85929 0.95006 0.89372 1.24902 0.97363 1.19348 0.46180 0.16120 0.40487 1.13255 0.85912 0.98336 0.84073 1.13427 1.03158 1.20690 0.33545 0.28134 0.37043 1.13256 0.85909 0.98188 0.85032 1.01405 1.30284 1.05206 0.32926 0.42121 0.24232 1.17446 0.81369 0.73653 0.62512 0.89140 0.78155 0.84210 -0.00891 0.02723 -0.00741 1.17427 0.81420 0.72424 0.66247 0.86363 0.94632 0.86224 0.08273 0.24781 0.11669 1.17422 0.81421 0.72565 0.65770 0.89754 0.91967 0.87761 0.11773 0.20461 0.16575 1.17436 0.81387 0.75056 0.43821 0.87211 0.84259 0.88119 -0.17619 0.09190 -0.03748 1.17469 0.81395 0.80551 0.26180 0.76880 0.79661 0.85469 0.10893 0.09350 0.13543 1.17464 0.81385 0.80376 0.26511 0.75246 0.86463 0.81685 0.16419 0.04019 0.09050 1.17439 0.81401 0.75370 0.56442 0.92473 0.81307 0.87240 0.05106 0.19945 0.18904 1.17437 0.81402 0.75234 0.55284 0.91520 0.82539 0.87537 0.00321 0.21167 0.20336 1.17438 0.81407 0.75305 0.52751 0.91441 0.82658 0.87595 -0.01024 0.18878 0.13520 1.17437 0.81407 0.75191 0.52917 0.92495 0.82250 0.87134 0.05733 0.16386 0.11670 1.17452 0.81398 0.75191 0.65052 0.75227 0.86638 0.91027 -0.04619 0.15827 0.07825 1.17437 0.81432 0.75265 0.67598 0.97577 0.69119 0.96013 0.19325 0.07401 0.18536 0.51102 0.23510 0.51053 0.22621 0.50739 0.22164 0.50538 0.23138 0.50931 0.20086 0.51393 0.24116 0.51083 0.22924 0.51140 0.23240 0.50935 0.24305 0.51260 0.25158 0.50914 0.23978 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 Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H -0.051905 -0.250627 -0.279472 -0.175725 -0.185601 0.124229 -0.494592 -0.554686 0.348892 0.186090 0.213820 -0.356278 -0.327763 -0.199682 -0.226196 -0.110188 -0.497038 0.253879 0.263253 0.270967 0.263239 0.289836 0.244907 0.259939 0.256201 0.247603 0.235817 0.251080 0.00000 1.03306555e-01 1.68598946e+00 -1.80609241e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2626 4.2854 -4.5906 6.2855 -120.4088 -99.4821 -103.9488 -9.2607 11.7476 -0.4088 -12.4622 8.4645 3.9978 -9.2607 11.7476 -0.4088 -141.8988 78.6651 -11.0336 -24.2234 42.9399 -35.7772 -22.5604 -6.6531 -7.2663 -20.1758 -5080.8205 -1322.7782 -578.7613 31.7442 16.6058 -10.4440 53.8928 -23.3218 18.0266 -1121.0355 -870.8637 -338.9628 15.2541 30.6923 53.0890 0 -1223.7996325 5.258E-9 1.766E-5 -9.2653762,6.2931312,2.972245,-6.8850922,8.7340792,-0.3039016 C01 [X(C12H11Cl1O4)] 0.1033066 1.6859895 -1.8060924 @ 0.000006473 -0.000001673 -0.000003999 -0.000025248 0.000006140 -0.000037710 -0.000005852 -0.000037610 0.000017801 0.000004946 0.000011089 -0.000017290 0.000029143 -0.000015888 -0.000013235 0.000019961 -0.000036414 -0.000023294 -0.000005133 0.000013320 0.000039666 -0.000005696 0.000006083 -0.000024704 -0.000007089 -0.000004633 0.000024333 0.000038883 -0.000015708 0.000063598 -0.000052901 0.000061074 0.000001661 -0.000002154 -0.000019454 -0.000012174 0.000009934 0.000013464 -0.000017298 -0.000004052 -0.000000174 -0.000000523 -0.000010311 0.000002494 -0.000004143 0.000014122 0.000001839 0.000001536 0.000008012 0.000022221 0.000017019 0.000005014 -0.000002669 -0.000006980 0.000001111 -0.000008350 -0.000008038 -0.000005116 0.000005533 -0.000002048 -0.000005454 -0.000000924 -0.000001782 -0.000000893 0.000001046 -0.000002379 -0.000004239 0.000000075 0.000003389 0.000004102 -0.000002513 -0.000004000 0.000001615 0.000003089 -0.000001303 -0.000004893 -0.000001417 -0.000000157 -0.000001636 0.000002295 0.000006645 -0.000002651 -0.000002334 0.000005411 243.5789999999999 AuxInfo=1/0/N:17,12,13,14,15,8,7,9,16,10,11,6,1,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28ClOOO1O1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s4s8;s3s5s6;s9;s9;s12;s13;s1s14s15;s3;s7;s7;s8;s8;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000215111 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.5789999999999 0 1 AuxInfo=1/0/N:17,12,13,14,15,8,7,9,16,10,11,6,1,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28ClOOO1O1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s4s8;s3s5s6;s9;s9;s12;s13;s1s14s15;s3;s7;s7;s8;s8;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5357.inp" -scrdir="/scratch/" chk=000215111-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 000215111 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 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 (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| 0.000102 0.000034 0.077109 0.022400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.262510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.2668114000 200 464 200 66 66 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 28 28 28 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 0 243.5789999999999 AuxInfo=1/0/N:17,12,13,14,15,8,7,9,16,10,11,6,1,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28ClOOO1O1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s4s8;s3s5s6;s9;s9;s12;s13;s1s14s15;s3;s7;s7;s8;s8;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.785030 0.000000 6.901815 3.671467 0.000000 8.866837 2.324410 5.464387 0.000000 7.569188 2.773873 2.330505 4.301902 0.000000 6.162385 1.486528 2.414393 3.558395 2.506410 0.000000 6.975385 2.407630 2.910439 3.623621 3.599844 1.562937 0.000000 8.271455 2.405216 3.819110 2.510331 3.775898 2.428063 1.542269 0.000000 4.633449 2.449131 3.020845 4.683615 3.444682 1.528940 2.611189 3.783653 0.000000 8.015778 1.426395 4.315518 1.235532 3.488459 2.386728 2.424941 1.532902 3.624269 0.000000 6.849289 2.447232 1.395469 4.289872 1.244176 1.557596 2.576814 3.167278 2.527186 3.221529 0.000000 4.108210 2.747036 4.202398 4.884489 4.019390 2.553130 3.782461 4.682759 1.416067 4.080740 3.458538 0.000000 4.105021 3.766675 3.133418 5.907632 4.349972 2.556002 3.104408 4.559994 1.417053 4.773157 3.265758 2.447569 0.000000 2.794483 4.148642 5.187129 6.211432 5.242554 3.854972 4.954569 5.991422 2.455172 5.449164 4.669452 1.412666 2.830017 0.000000 2.792746 4.887324 4.361283 7.048051 5.501121 3.856741 4.455309 5.894846 2.456414 5.987545 4.527494 2.832614 1.411245 2.460699 0.000000 1.823565 5.015164 5.230138 7.154416 5.855015 4.338821 5.203133 6.481200 2.809886 6.245838 5.082837 2.428232 2.426796 1.407179 1.408732 0.000000 7.797787 4.882023 1.486205 6.543381 2.747885 3.797450 4.326604 5.031367 4.342799 5.490972 2.437948 5.370236 4.374779 6.256506 5.421136 6.258525 0.000000 6.559974 2.857413 3.767797 3.975942 4.542597 2.181299 1.103568 2.187748 2.675708 2.897689 3.490686 3.724140 2.989781 4.721086 4.162950 4.878535 5.231350 0.000000 7.264780 3.348861 2.485705 4.565046 3.809559 2.219784 1.099397 2.227819 3.116145 3.375222 2.696613 4.456940 3.199355 5.522185 4.561894 5.541827 3.799021 1.793620 0.000000 8.857561 3.260983 4.797268 2.781456 4.871847 3.382736 2.234029 1.100574 4.579573 2.170437 4.249423 5.433422 5.251201 6.672349 6.523375 7.121646 6.015871 2.452872 2.823642 0.000000 9.008152 2.999750 3.662348 2.952705 3.531673 2.930738 2.213655 1.106363 4.416246 2.152281 3.116259 5.379928 5.144095 6.724477 6.535598 7.194850 4.625403 3.094090 2.478709 1.782383 0.000000 4.971519 2.342548 4.625853 4.254818 3.871799 2.746452 4.047310 4.601616 2.172792 3.668647 3.596223 1.092981 3.435690 2.177125 3.925545 3.422831 5.736527 4.091282 4.869148 5.353685 5.274731 0.000000 4.959954 4.169570 2.732736 6.157843 4.458591 2.765408 2.871873 4.400567 2.183608 4.951988 3.262153 3.442380 1.094674 3.924548 2.167273 3.417373 3.950744 2.859769 2.599262 5.047534 4.858196 4.343405 0.000000 2.925218 4.768047 6.151062 6.662931 5.928693 4.734385 5.886163 6.789509 3.448703 6.061003 5.518074 2.182689 3.923589 1.093598 3.448826 2.176957 7.155598 5.636896 6.530961 7.445558 7.539265 2.517756 5.018093 0.000000 2.921108 5.876644 4.889329 8.000576 6.329119 4.737619 5.134117 6.639681 3.450730 6.901291 5.305194 3.926206 2.183061 3.448403 1.093626 2.178061 5.827979 4.798800 5.055364 7.209985 7.240926 5.019150 2.504456 4.347123 0.000000 8.776616 5.043944 2.133541 6.374322 2.705749 4.174630 4.584064 4.960794 5.014677 5.431352 2.725075 6.015378 5.236761 7.036824 6.379919 7.175015 1.102547 5.600809 4.085215 5.926089 4.336984 6.221820 4.805716 7.899395 6.843129 0.000000 7.970493 5.708852 2.061506 7.381670 3.810732 4.472499 4.764780 5.612624 4.871622 6.272284 3.316147 6.000387 4.588814 6.757800 5.535211 6.537705 1.098506 5.573432 4.031190 6.506283 5.222137 6.507771 3.966343 7.713189 5.739152 1.817819 0.000000 7.491117 5.101408 2.130346 6.912631 2.760804 4.130845 4.977492 5.707718 4.437141 5.915999 2.729986 5.232731 4.532015 5.999945 5.396279 6.053722 1.102468 5.831607 4.609404 6.749828 5.380160 5.569323 4.328421 6.804248 5.842669 1.799194 1.816480 0.000000 C12H11ClO4 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 0 243.5789999999999 AuxInfo=1/0/N:17,12,13,14,15,8,7,9,16,10,11,6,1,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28ClOOO1O1CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s4s8;s3s5s6;s9;s9;s12;s13;s1s14s15;s3;s7;s7;s8;s8;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6776480 0.2388443 0.2019839 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= 42005 LenC2= 7408 LenP2D= 24535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.75D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1223.44914222883 -1223.24495465720 0.204187571634 -1223.63682626732 -0.391871610117 -1223.66934082531 -0.032514557994 -1223.79013220051 -0.120791375195 -1223.79856937352 -0.008437173014 -1223.79924117523 -0.000671801709 -1223.79942878346 -0.000187608236 -1223.79945588883 -0.000027105365 -1223.79945928819 -0.000003399357 -1223.79965536918 -0.000196080995 -1223.79965555918 -0.000000189995 -1223.79965550173 0.000000057445 -1223.79965568752 -0.000000185790 -1223.79965571974 -0.000000032215 -1223.79965572071 -0.000000000978 -1223.79965572078 -0.000000000069 -1223.79965572082 -0.000000000041 -1223.79965572081 0.000000000013 -1223.79965572 19 1.218966529880e+03 -5.454115612503e+03 1.723082615502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083695. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 3.20D+02 8.93D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 7.57D+01 2.78D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 5.62D-01 1.20D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 7.02D-04 3.31D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.41D-07 2.64D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 1.64D-11 3.47D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 3.50D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.436 -6.302 129.242 -0.228 19.932 112.632 334.204 -20.802 221.406 -13.776 68.737 228.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1675.300S 2017-11-24T10:36:58.000+01:00 -100.70948 -18.83231 -18.81720 -18.78578 -18.77286 -10.05091 -10.04096 -10.01193 -9.97804 -9.97008 -9.94320 -9.93858 -9.93750 -9.93267 -9.93200 -9.93031 -9.92677 -9.18850 -7.01425 -7.00057 -7.00016 -1.03598 -1.01712 -0.95995 -0.95269 -0.82127 -0.78220 -0.75670 -0.72403 -0.70159 -0.68286 -0.65155 -0.59887 -0.57777 -0.55613 -0.54428 -0.50873 -0.49714 -0.48686 -0.45330 -0.43812 -0.43606 -0.43152 -0.42818 -0.41775 -0.40768 -0.39886 -0.39811 -0.38703 -0.37923 -0.36857 -0.36216 -0.35817 -0.33809 -0.33728 -0.33340 -0.32303 -0.31434 -0.29814 -0.28129 -0.27506 -0.27115 -0.25276 -0.24918 -0.23748 -0.22762 -0.07997 -0.06176 -0.05563 -0.05035 -0.02099 0.01247 0.03164 0.07153 0.07711 0.07952 0.08123 0.09796 0.10688 0.11105 0.11933 0.13263 0.13719 0.14118 0.15321 0.15847 0.16509 0.16940 0.17656 0.17886 0.19562 0.19960 0.21154 0.21947 0.22613 0.24286 0.24602 0.25127 0.26314 0.26604 0.27252 0.28095 0.28799 0.29410 0.30417 0.30991 0.32671 0.33155 0.33762 0.34505 0.34774 0.35501 0.36884 0.37564 0.38561 0.38887 0.39826 0.40903 0.41694 0.43211 0.43777 0.44504 0.45419 0.47476 0.48634 0.48760 0.50664 0.51445 0.52834 0.53260 0.54596 0.57353 0.60217 0.62196 0.62511 0.66684 0.68272 0.68667 0.68916 0.70173 0.72586 0.73354 0.74574 0.77817 0.79083 0.80388 0.81443 0.82256 0.83283 0.85444 0.87639 0.88997 0.90581 0.92888 0.94823 0.97003 0.97373 0.99304 1.02392 1.03412 1.04247 1.04726 1.06629 1.08891 1.10113 1.11161 1.14078 1.16561 1.17023 1.20838 1.24874 1.32488 1.35475 1.37150 1.46405 1.64027 1.65893 1.72127 1.79658 5.86884 5.90025 5.90406 8.80047 22.26594 22.40445 22.43767 22.48341 22.52978 22.53827 22.55433 22.60949 22.62621 22.66707 22.68353 22.76362 41.48162 41.50713 41.53231 41.56016 217.70208 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 Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H -0.051919 -0.250572 -0.279409 -0.175744 -0.185533 0.123790 -0.494494 -0.554755 0.348990 0.186223 0.213779 -0.356311 -0.327799 -0.199723 -0.226208 -0.110176 -0.496965 0.253904 0.263274 0.270969 0.263257 0.289837 0.244939 0.259950 0.256225 0.247606 0.235790 0.251077 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 O O O O C C C C C C C C C C C C -0.051919 -0.250572 -0.279409 -0.175744 -0.185533 0.123790 0.022685 -0.020530 0.348990 0.186223 0.213779 -0.066475 -0.082859 0.060227 0.030017 -0.110176 0.237508 0.00000 6.63507940e-02 1.82561742e+00 1.66663284e+00 2.00435753e+02 -6.30152364e+00 1.29242488e+02 -2.28104203e-01 1.99324066e+01 1.12631726e+02 -8.8672 0.0011 0.0016 0.0024 1.6125 5.3507 19.7001 29.0587 47.3064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5876 28.9693 47.2986 65.6146 88.8924 99.7831 112.6938 131.7932 180.9326 208.1199 235.7884 247.5083 303.0858 317.4871 341.8854 362.4145 395.2161 406.5139 459.1746 502.9551 506.3558 530.8962 619.2359 623.9122 655.0930 671.1007 711.5070 732.0714 753.6560 791.5102 824.3498 839.8972 856.9932 873.5776 929.7732 951.9576 971.7666 979.5912 995.7152 1004.0212 1045.0445 1059.9086 1073.9241 1089.9967 1112.3929 1115.5955 1117.4088 1148.6089 1187.6591 1189.2826 1216.2849 1231.3914 1282.7755 1295.8130 1304.9128 1368.8271 1392.7120 1422.9431 1446.9619 1452.8716 1463.2256 1471.4008 1475.9888 1584.6966 1599.3533 1654.2967 1725.6008 3009.2543 3016.2239 3037.8969 3104.1160 3114.1404 3121.8192 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