Gaussian 09 GINC-KIMIK2029 CBGUSER 000230953 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.6015999999999 0 1 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16891.inp" -scrdir="/scratch/" chk=000230953.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230953 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 12 9 5 7 8 6 9 10 18 11 19 20 21 22 11 23 24 13 14 15 25 16 26 17 27 17 28 1.7247 1.4029 1.3949 1.2047 1.4128 1.4071 1.4883 1.4083 1.4754 1.3916 1.0944 1.3933 1.0893 1.1019 1.097 1.1066 1.4019 1.0884 1.0911 1.398 1.4072 1.3979 1.0933 1.3928 1.0886 1.3966 1.0911 1.4006 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 4 4 6 5 5 10 4 4 11 4 4 4 20 20 21 2 2 3 6 6 11 7 7 10 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 6 6 6 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 12 7 8 8 6 9 9 10 18 18 11 19 19 20 21 22 21 22 22 3 5 5 11 23 23 10 24 24 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 123.7383 118.7025 121.5073 119.7873 120.1031 120.3034 119.5902 120.4245 119.2125 120.363 120.7392 119.4771 119.7837 111.312 113.3104 111.8099 107.244 105.6447 107.0863 121.4407 108.0165 130.5428 119.638 120.2449 120.1171 120.3922 119.8761 119.7317 125.1753 112.1497 122.6339 118.3239 121.1286 120.544 118.542 119.8864 121.5716 119.2892 120.1529 120.5579 119.0126 120.5264 120.461 119.0156 118.7868 122.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 9 9 4 4 6 6 5 5 18 18 4 4 19 19 6 6 23 23 2 2 14 14 2 2 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 28 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 12 12 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 13 14 6 9 6 9 11 19 11 19 20 21 22 20 21 22 10 18 10 18 2 3 2 3 11 23 11 23 10 24 10 24 7 24 7 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 15 1.1533 -178.8874 18.4489 -163.8381 0.1586 -179.1679 -179.2181 1.4554 0.052 -179.9643 179.4396 -0.5766 70.6631 -168.3674 -47.235 -108.707 12.2626 133.395 -0.2892 179.6752 179.0421 -0.9934 -157.4749 22.4794 23.1951 -156.8506 0.2054 -179.8296 -179.7587 0.2063 -0.1359 179.8783 179.8804 -0.1055 0.0065 179.9924 -179.9586 0.0273 177.3218 -3.3558 -0.1627 179.1596 -177.455 2.4966 0.3252 -179.7233 -0.0893 179.9002 -179.4158 0.5737 -0.2297 179.895 179.8196 -0.0557 -179.8822 0.179 0.1283 -179.8104 -179.9538 -0.0149 -0.0783 179.8605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 7153 LenP2D= 23487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00309 0.00917 0.01607 0.01681 0.01750 0.01974 0.02016 0.02057 0.02064 0.02086 0.02091 0.02101 0.02107 0.02116 0.02118 0.02125 0.02127 0.02132 0.02145 0.02157 0.02162 0.06124 0.07162 0.07249 0.14612 0.15710 0.15986 0.16000 0.16001 0.16002 0.16004 0.16010 0.16025 0.16054 0.16112 0.16849 0.21943 0.22060 0.22592 0.23021 0.24288 0.24852 0.24973 0.25023 0.25477 0.27291 0.28245 0.32801 0.33341 0.33501 0.34031 0.34238 0.34387 0.34699 0.34707 0.34782 0.34894 0.35006 0.35040 0.35276 0.37670 0.41005 0.41673 0.42130 0.42805 0.43718 0.44668 0.45238 0.45766 0.45897 0.46044 0.46141 0.46672 0.49243 0.50959 0.65582 0.94595 RFO step: Lambda=-7.84275660D-08. 1 2 0.00100839 0.00000062 0.00000080 0.00000062 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 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 3.44680 2.68435 2.68851 2.36885 2.71434 2.68172 2.86701 2.69210 2.81566 2.65711 2.06355 2.66620 2.07110 2.08631 2.08523 2.08633 2.67191 2.06909 2.07070 2.67721 2.67419 2.67244 2.05860 2.66239 2.06688 2.65743 2.06679 2.66332 2.06615 2.18544 2.05186 2.16309 2.06823 2.09427 2.09971 2.08920 2.11382 2.06887 2.10050 2.13164 2.06677 2.08478 1.94985 1.92301 1.94825 1.90026 1.83952 1.90038 2.14291 1.92972 2.21056 2.08308 2.09677 2.10333 2.09170 2.09203 2.09946 2.20406 1.96995 2.10917 2.07359 2.10766 2.10193 2.09690 2.07957 2.10672 2.09202 2.08989 2.10127 2.07240 2.10440 2.10639 2.08264 2.07825 2.12230 0.01067 -3.13093 0.02005 -3.12546 -0.00045 -3.13883 3.14136 0.00298 0.00107 -3.14100 -3.14073 0.00039 1.01494 3.12958 -1.03988 -2.12643 -0.01179 2.10193 -0.00044 -3.14128 3.13796 -0.00287 -3.11944 0.02215 0.02536 -3.11625 0.00074 -3.14058 3.14156 0.00024 -0.00079 3.14080 3.14128 -0.00032 -0.00013 3.14147 3.14119 -0.00040 3.13658 -0.00666 -0.00081 3.13914 -3.13729 0.00411 0.00062 -3.14116 0.00042 3.14144 -3.13954 0.00149 -0.00004 3.14132 -3.14144 -0.00008 3.14130 0.00016 0.00028 -3.14086 -3.14149 -0.00035 0.00034 3.14148 -0.00002 -0.00004 0.00000 -0.00008 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00009 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00016 0.00010 -0.00011 0.00003 0.00000 -0.00008 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00008 0.00000 0.00006 0.00001 0.00008 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00010 0.00006 -0.00004 -0.00002 -0.00006 0.00007 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00011 0.00012 0.00007 -0.00001 -0.00018 -0.00012 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00024 0.00007 0.00017 -0.00003 -0.00004 0.00007 -0.00009 -0.00003 0.00012 -0.00015 0.00014 0.00001 -0.00012 0.00008 0.00004 -0.00015 -0.00008 0.00023 0.00026 0.00018 0.00194 0.00168 -0.00005 -0.00012 -0.00008 -0.00015 0.00000 -0.00001 0.00003 0.00002 0.00045 0.00059 0.00056 0.00042 0.00056 0.00054 0.00005 0.00010 0.00012 0.00016 0.00058 0.00050 0.00052 0.00043 0.00001 -0.00003 -0.00004 -0.00008 0.00006 0.00005 0.00007 0.00006 -0.00006 -0.00005 -0.00002 -0.00001 -0.00035 -0.00048 -0.00008 -0.00020 0.00032 0.00031 0.00007 0.00006 0.00003 -0.00001 0.00016 0.00011 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00005 0.00007 -0.00001 -0.00004 0.00000 -0.00002 -0.00015 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00014 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00007 0.00001 0.00006 0.00002 -0.00004 -0.00004 0.00003 0.00001 0.00004 0.00003 -0.00008 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00004 0.00003 0.00007 0.00004 0.00000 -0.00001 -0.00014 0.00007 -0.00011 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00013 0.00009 0.00004 -0.00001 -0.00004 0.00005 -0.00005 -0.00001 0.00007 0.00003 0.00002 -0.00006 0.00009 0.00002 -0.00011 0.00007 0.00003 -0.00009 -0.00076 -0.00065 -0.00145 -0.00120 0.00017 0.00002 0.00002 -0.00013 -0.00017 -0.00008 -0.00003 0.00005 0.00113 0.00119 0.00109 0.00098 0.00104 0.00094 -0.00006 -0.00008 0.00009 0.00007 -0.00180 -0.00169 -0.00195 -0.00184 -0.00006 -0.00003 -0.00003 -0.00001 0.00005 0.00009 -0.00003 0.00001 0.00006 0.00002 0.00004 0.00000 0.00038 0.00056 0.00011 0.00029 -0.00032 -0.00030 -0.00008 -0.00006 -0.00009 0.00002 -0.00027 -0.00016 0.00003 0.00002 0.00001 0.00000 0.00014 0.00004 0.00002 -0.00007 -0.00011 -0.00001 -0.00010 0.00000 0.00014 -0.00017 0.00010 -0.00015 0.00001 0.00005 -0.00012 0.00000 0.00014 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00008 0.00004 0.00001 0.00001 -0.00007 0.00000 0.00004 0.00002 0.00006 -0.00002 0.00005 -0.00001 0.00003 -0.00001 -0.00015 0.00002 -0.00001 -0.00002 -0.00002 0.00011 -0.00009 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00014 0.00019 0.00011 -0.00002 -0.00019 -0.00026 0.00009 -0.00015 0.00007 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00005 -0.00037 0.00016 0.00020 -0.00004 -0.00007 0.00012 -0.00015 -0.00004 0.00019 -0.00012 0.00016 -0.00004 -0.00003 0.00010 -0.00007 -0.00008 -0.00005 0.00013 -0.00050 -0.00048 0.00049 0.00049 0.00011 -0.00010 -0.00006 -0.00027 -0.00017 -0.00009 0.00000 0.00007 0.00158 0.00178 0.00165 0.00140 0.00160 0.00148 -0.00001 0.00001 0.00020 0.00023 -0.00122 -0.00119 -0.00143 -0.00140 -0.00005 -0.00007 -0.00008 -0.00009 0.00011 0.00014 0.00004 0.00007 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00008 0.00003 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00012 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00014 0.00007 0.00007 0.00000 -0.00012 -0.00005 -0.00010 -0.00003 3.44693 2.68419 2.68861 2.36871 2.71435 2.68177 2.86689 2.69210 2.81580 2.65711 2.06357 2.66621 2.07109 2.08632 2.08524 2.08641 2.67194 2.06910 2.07072 2.67714 2.67419 2.67248 2.05861 2.66245 2.06686 2.65748 2.06677 2.66336 2.06614 2.18530 2.05189 2.16309 2.06821 2.09425 2.09982 2.08911 2.11384 2.06887 2.10047 2.13162 2.06676 2.08481 1.94999 1.92320 1.94836 1.90024 1.83933 1.90012 2.14300 1.92956 2.21062 2.08307 2.09681 2.10331 2.09170 2.09208 2.09941 2.20370 1.97011 2.10937 2.07355 2.10759 2.10205 2.09675 2.07953 2.10691 2.09190 2.09005 2.10123 2.07237 2.10449 2.10632 2.08256 2.07820 2.12243 0.01017 -3.13141 0.02054 -3.12497 -0.00033 -3.13893 3.14130 0.00270 0.00090 -3.14110 -3.14074 0.00046 1.01652 3.13136 -1.03823 -2.12503 -0.01019 2.10341 -0.00045 -3.14126 3.13817 -0.00265 -3.12065 0.02096 0.02393 -3.11765 0.00069 -3.14065 3.14149 0.00015 -0.00068 3.14094 3.14132 -0.00025 -0.00013 3.14144 3.14121 -0.00041 3.13660 -0.00658 -0.00078 3.13923 -3.13729 0.00412 0.00061 -3.14116 0.00036 3.14145 -3.13965 0.00144 -0.00002 3.14131 -3.14143 -0.00010 3.14144 0.00023 0.00035 -3.14086 3.14157 -0.00040 0.00024 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.004336 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.615323e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 12 9 5 7 8 6 9 10 18 11 19 20 21 22 11 23 24 13 14 15 25 16 26 17 27 17 28 1.824 1.4205 1.4227 1.2535 1.4364 1.4191 1.5172 1.4246 1.49 1.4061 1.092 1.4109 1.096 1.104 1.1035 1.104 1.4139 1.0949 1.0958 1.4167 1.4151 1.4142 1.0894 1.4089 1.0937 1.4063 1.0937 1.4094 1.0934 -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 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 9 5 5 7 4 4 6 5 5 10 4 4 11 4 4 4 20 20 21 2 2 3 6 6 11 7 7 10 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 5 5 5 6 6 6 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 12 7 8 8 6 9 9 10 18 18 11 19 19 20 21 22 21 22 22 3 5 5 11 23 23 10 24 24 13 14 14 15 25 25 16 26 26 17 27 27 17 28 28 15 16 16 125.2167 117.5632 123.936 118.5008 119.993 120.3044 119.7024 121.1129 118.5374 120.3497 122.1338 118.4173 119.4489 111.7182 110.1806 111.6265 108.8768 105.3968 108.8835 122.7799 110.5645 126.6555 119.3515 120.1363 120.5122 119.8455 119.8643 120.2901 126.2836 112.8696 120.8464 118.8081 120.7602 120.4317 120.1434 119.1503 120.7063 119.8638 119.7421 120.3941 118.7395 120.5731 120.6874 119.3263 119.0749 121.5988 -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 = -0.0001|-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 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 12 12 9 9 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 9 9 4 4 6 6 5 5 18 18 4 4 19 19 6 6 23 23 2 2 14 14 2 2 13 13 12 12 25 25 12 12 26 26 13 13 27 27 14 14 28 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 12 12 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 13 14 6 9 6 9 11 19 11 19 20 21 22 20 21 22 10 18 10 18 2 3 2 3 11 23 11 23 10 24 10 24 7 24 7 24 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 0.6115 -179.389 1.1489 -179.0755 -0.0257 -179.8419 179.9867 0.1705 0.0611 -179.9661 -179.9506 0.0221 58.1518 179.312 -59.5808 -121.8356 -0.6755 120.4317 -0.0252 -179.982 179.7921 -0.1647 -178.7305 1.269 1.4528 -178.5477 0.0423 -179.9422 179.9982 0.0137 -0.0452 179.9543 179.9822 -0.0182 -0.0077 179.9928 179.9768 -0.0228 179.7126 -0.3815 -0.0465 179.8594 -179.7535 0.2357 0.0357 -179.975 0.0242 179.9914 -179.8821 0.0851 -0.0021 179.9843 -179.9911 -0.0048 179.983 0.0091 0.0159 -179.9579 180.0058 -0.0203 0.0194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.6015999999999 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856201 0.000000 6.717513 2.276514 0.000000 9.303363 3.626258 3.015138 0.000000 8.136264 2.329213 2.436941 1.412807 0.000000 8.402218 2.657190 3.622848 2.444455 1.408341 0.000000 10.534433 4.725589 4.403055 1.407081 2.425975 2.794984 0.000000 9.431794 4.251905 2.851916 1.488266 2.531534 3.818170 2.505083 0.000000 6.827694 1.402899 1.204687 2.505256 1.475386 2.492436 3.783604 2.935215 0.000000 9.744621 4.033158 4.832284 2.821763 2.430028 1.391628 2.425493 4.309849 3.773507 0.000000 10.730343 4.887215 5.142033 2.434212 2.798078 2.414832 1.393324 3.790449 4.273300 1.401883 0.000000 4.469179 1.394919 2.809219 4.900800 3.675089 4.016979 6.078811 5.290622 2.467324 5.391500 6.281768 0.000000 3.993508 2.479334 2.765726 5.486304 4.423492 5.015423 6.785648 5.569310 3.002463 6.406195 7.173540 1.398016 0.000000 3.987354 2.325144 4.157619 5.890419 4.608738 4.630467 6.933730 6.423206 3.646356 5.904213 6.940760 1.407232 2.461016 0.000000 2.694786 3.718157 4.108504 6.872425 5.797745 6.304178 8.170845 6.904340 4.389004 7.693905 8.525511 2.400632 1.397903 2.820506 0.000000 2.694931 3.616289 5.143715 7.194869 5.936874 6.000625 8.290405 7.604540 4.848319 7.279589 8.327892 2.406897 2.827007 1.392796 2.448837 0.000000 1.724692 4.132543 5.101215 7.595081 6.413342 6.696897 8.813292 7.790658 5.122798 8.049773 9.011219 2.744488 2.411426 2.407017 1.396633 1.400585 0.000000 7.675082 2.299015 3.854203 3.430630 2.164590 1.094362 3.889302 4.693727 2.691086 2.161916 3.411266 3.488242 4.597409 3.898212 5.771023 5.230582 6.011575 0.000000 11.447251 5.705311 5.110938 2.162187 3.414429 3.884304 1.089346 2.704365 4.663468 3.410522 2.153115 7.024872 7.648169 7.920324 9.034100 9.261339 9.735457 4.978633 0.000000 9.110890 4.232353 2.929796 2.149672 2.930417 4.227990 3.169475 1.101877 3.068392 4.818707 4.387016 5.143458 5.439472 6.186520 6.697213 7.312711 7.513013 5.012446 3.357518 0.000000 10.497024 5.331304 3.878633 2.170341 3.452860 4.610098 2.640716 1.096982 4.009619 4.841304 4.029177 6.384976 6.623924 7.516786 7.948457 8.700746 8.869114 5.572276 2.383407 1.770351 0.000000 8.957005 4.142264 2.278853 2.159469 2.789911 4.145375 3.320020 1.106618 2.748601 4.842439 4.506695 5.006686 5.029827 6.276312 6.336171 7.358211 7.362463 4.877377 3.593113 1.759655 1.772374 0.000000 10.126782 4.664837 5.756322 3.910146 3.417762 2.155704 3.410534 5.398190 4.646762 1.088393 2.163579 5.943276 7.040669 6.263922 8.254576 7.602233 8.478035 2.493027 4.306782 5.886716 5.908198 5.912457 0.000000 11.767504 5.943834 6.219130 3.420658 3.889220 3.402376 2.155589 4.659817 5.364420 2.161736 1.091143 7.336759 8.254714 7.932631 9.600256 9.322254 10.053653 4.311848 2.477960 5.258143 4.707181 5.425460 2.489153 0.000000 4.863242 2.775001 2.146416 5.087781 4.206843 5.015427 6.435218 4.980828 2.762489 6.370966 6.977353 2.174893 1.093330 3.450818 2.168625 3.920258 3.408355 4.790529 7.215489 4.949278 5.975767 4.281923 7.110992 8.062767 0.000000 4.865325 2.500411 4.628895 5.806063 4.517311 4.283787 6.682680 6.526695 3.872378 5.420584 6.522276 2.166107 3.436359 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70620 -18.81744 -18.77322 -10.04093 -9.97722 -9.96165 -9.93077 -9.92810 -9.92203 -9.92042 -9.91970 -9.91829 -9.91725 -9.91541 -9.91301 -9.91203 -9.88721 -9.18745 -7.01271 -6.99935 -6.99879 -1.04460 -0.97031 -0.83273 -0.80415 -0.77818 -0.72104 -0.71329 -0.70192 -0.67585 -0.63366 -0.60384 -0.58212 -0.56596 -0.54071 -0.52158 -0.48928 -0.45737 -0.44381 -0.44331 -0.43561 -0.41960 -0.41512 -0.40412 -0.40139 -0.39141 -0.38075 -0.37684 -0.36644 -0.35998 -0.34539 -0.33563 -0.33410 -0.32545 -0.32231 -0.31470 -0.30910 -0.27836 -0.27213 -0.24701 -0.24583 -0.23616 -0.23102 -0.20855 -0.08979 -0.05143 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.97425 1.01010 1.08616 0.92517 1.78314 1.80252 1.80343 0.22827 0.22754 0.22700 0.68119 0.91852 0.93515 0.52233 0.96429 0.95542 1.13226 0.85938 0.94116 0.89266 1.01449 1.22217 1.23048 0.19022 0.42877 0.39727 1.13242 0.85922 0.97030 0.84664 1.29461 1.05900 1.06784 0.39520 0.30426 0.27857 1.17440 0.81385 0.76178 0.37728 0.92143 0.88181 0.78091 -0.12499 -0.04704 0.10748 1.17426 0.81382 0.74884 0.47711 0.88899 0.90621 0.84714 -0.03243 -0.05068 0.14727 1.17438 0.81395 0.75646 0.54711 0.95194 0.88887 0.77625 0.08974 0.13306 0.18392 1.17436 0.81403 0.75392 0.53012 0.92719 0.89674 0.80643 0.14133 0.16170 0.21194 1.17413 0.81429 0.72176 0.73436 0.94822 0.88465 0.92521 0.23617 0.16281 0.22249 1.17453 0.81372 0.80362 0.23487 0.90087 0.78251 0.80323 0.08698 0.14301 0.11257 1.17436 0.81412 0.75375 0.51844 0.91636 0.90469 0.80836 -0.03806 0.16662 0.22589 1.17441 0.81410 0.76027 0.50884 0.94175 0.88500 0.78471 0.12393 0.03815 0.18168 1.17440 0.81403 0.77555 0.28065 0.74568 0.85975 0.95135 -0.08011 0.16343 -0.07944 1.17432 0.81410 0.75323 0.52133 0.92851 0.79800 0.91617 0.00185 0.22270 0.16337 1.17434 0.81407 0.75288 0.54291 0.92901 0.79782 0.90859 0.07022 0.22885 0.17427 1.17435 0.81405 0.75198 0.52427 0.92687 0.79437 0.90813 0.01975 0.20218 0.08361 1.17436 0.81409 0.75384 0.49787 0.92642 0.79706 0.90729 0.01080 0.20723 0.08688 1.17437 0.81400 0.75421 0.60909 0.79220 0.86097 0.94807 -0.06041 0.22078 0.05433 0.51241 0.21887 0.51864 0.23684 0.50739 0.25338 0.51433 0.26016 0.50195 0.22759 0.51840 0.24327 0.51796 0.24747 0.50477 0.19368 0.51310 0.22146 0.51291 0.23029 0.51341 0.22933 -2.9143 0.6788 1.0429 3.1688 -101.8501 -102.9176 -102.1435 0.7864 -1.3459 4.5450 0.4536 -0.6138 0.1602 0.7864 -1.3459 4.5450 -256.4871 4.0354 -6.9510 -57.0436 -6.2227 2.3412 -17.1458 8.6817 4.6867 -2.7035 -7891.8928 -636.7175 -536.3891 -175.9150 -110.1656 -174.5965 -185.1707 -26.2216 -178.9888 -1393.0533 -1357.3445 -193.1240 31.9578 -21.2066 -57.2520 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 0 235.6015999999999 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035751 0.000000 6.983092 2.348900 0.000000 9.580968 3.737491 2.972497 0.000000 8.378970 2.392651 2.453881 1.436367 0.000000 8.639960 2.696618 3.701222 2.477589 1.424599 0.000000 10.814391 4.829847 4.383827 1.419106 2.442010 2.805278 0.000000 9.782958 4.440085 2.805638 1.517157 2.607309 3.896897 2.523952 0.000000 7.042713 1.420499 1.253542 2.538312 1.489984 2.520524 3.816717 3.035310 0.000000 9.999832 4.101063 4.910018 2.869472 2.465089 1.406083 2.444447 4.385138 3.819557 0.000000 11.013097 4.988851 5.183135 2.476776 2.835292 2.434173 1.410892 3.842314 4.325074 1.413912 0.000000 4.621157 1.422699 2.921649 5.031252 3.765796 4.096355 6.206860 5.498005 2.524426 5.492861 6.411484 0.000000 4.117774 2.533125 2.865526 5.575802 4.535879 5.189529 6.894869 5.667310 3.080392 6.593573 7.337247 1.416720 0.000000 4.104316 2.364637 4.306250 6.097209 4.720081 4.658433 7.125460 6.756289 3.723860 5.963675 7.084811 1.415121 2.462838 0.000000 2.795880 3.786458 4.238773 6.989901 5.926439 6.481511 8.303588 7.043909 4.487068 7.886676 8.703409 2.436788 1.414193 2.823879 0.000000 2.794922 3.681756 5.321058 7.412003 6.069693 6.066741 8.495142 7.945082 4.953255 7.369350 8.491503 2.447421 2.849019 1.408876 2.457805 0.000000 1.823966 4.212793 5.271723 7.775411 6.556900 6.833919 8.994255 8.047954 5.238244 8.205433 9.194360 2.797193 2.440904 2.425025 1.406254 1.409369 0.000000 7.887790 2.279265 3.958745 3.457339 2.169854 1.091982 3.897149 4.772829 2.705366 2.172812 3.428805 3.528818 4.795294 3.813387 5.964739 5.212156 6.121047 0.000000 11.740391 5.822953 5.069543 2.166872 3.434092 3.901239 1.095977 2.690093 4.699653 3.434547 2.170773 7.165256 7.741454 8.151234 9.155643 9.503017 9.929725 4.993125 0.000000 9.393450 4.381766 2.550128 2.181802 2.936295 4.275202 3.275904 1.104026 3.010308 4.919456 4.513713 5.290710 5.318800 6.588918 6.647921 7.700648 7.704991 5.035276 3.478796 0.000000 10.876449 5.506913 3.894139 2.162048 3.499941 4.638585 2.583682 1.103455 4.117184 4.843338 3.994411 6.597207 6.759344 7.840366 8.126650 9.043700 9.148385 5.609369 2.276871 1.795766 0.000000 9.415731 4.408777 2.552932 2.180671 2.943748 4.279170 3.266739 1.104040 3.025277 4.916918 4.505733 5.316399 5.327054 6.626939 6.657967 7.736155 7.728397 5.042291 3.465030 1.756420 1.795852 0.000000 10.363550 4.714106 5.853073 3.964384 3.455512 2.172968 3.440289 5.479942 4.692661 1.094915 2.184035 6.027659 7.246038 6.265202 8.460774 7.639327 8.616284 2.507551 4.342876 5.996512 5.913832 5.993587 0.000000 12.059364 6.052889 6.261154 3.461558 3.931006 3.430725 2.175085 4.699036 5.420832 2.182372 1.095770 7.474336 8.427293 8.085300 9.787462 9.494081 10.245583 4.340994 2.495366 5.399232 4.648195 5.388320 2.522509 0.000000 4.974704 2.823681 2.193538 5.123746 4.317092 5.238077 6.511673 4.954386 2.832174 6.604005 7.150360 2.184595 1.089362 3.451678 2.178826 3.938380 3.430603 5.067775 7.252153 4.551157 6.013928 4.542248 7.385470 8.245347 0.000000 4.975343 2.525964 4.781830 6.054539 4.623474 4.234581 6.906555 6.934385 3.943856 5.413657 6.655104 2.169495 3.444912 1.093746 3.917450 2.180584 3.425190 3.246668 7.976749 6.863074 7.976593 6.909745 5.550503 7.586301 4.344369 0.000000 2.925358 4.695620 4.700689 7.600675 6.667820 7.364076 8.966076 7.453309 5.187295 8.768317 9.488867 3.430342 2.175026 3.917552 1.093697 3.446077 2.174862 6.932611 9.745638 6.992051 8.498778 6.991594 9.405744 10.582074 2.508568 5.011146 0.000000 2.927681 4.543420 6.353528 8.274777 6.888973 6.706848 9.274798 8.910259 5.887364 7.929194 9.139637 3.441902 3.942358 2.178847 3.447285 1.093357 2.180505 5.757449 10.313792 8.692543 10.001064 8.734114 8.063720 10.094870 5.031718 2.523505 4.346892 0.000000 1.4009066 0.1558597 0.1403887 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= 187 188 188 188 188 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 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= 7097 LenP2D= 23211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.06D-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= 187 187 187 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.30094040816 -1149.31003412145 -0.009093713290 -1149.48592814916 -0.175894027704 -1148.94113788344 0.544790265718 -1149.55740153305 -0.616263649611 -1149.60688574930 -0.049484216248 -1149.60872742923 -0.001841679930 -1149.60877333097 -0.000045901740 -1149.60879092508 -0.000017594110 -1149.60878895859 0.000001966487 -1149.60878869839 0.000000260203 -1149.60878915929 -0.000000460903 -1149.60878928550 -0.000000126210 -1149.60878932233 -0.000000036830 -1149.60878932436 -0.000000002025 -1149.60878932447 -0.000000000112 -1149.60878932447 -0.000000000004 -1149.60878932 17 1.145870771110e+03 -5.047494403327e+03 1.578397450507e+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= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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. -1.14656664e+00 2.67074838e-01 4.10321632e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.047021641 0.000896809 -0.000133011 -0.006193872 0.008374499 0.010011364 0.012936137 -0.046712916 -0.054285807 -0.005465805 -0.002181249 -0.004121433 -0.000470802 -0.001151187 -0.001247762 0.010208137 0.008016469 0.003369948 -0.001479668 -0.005024955 -0.002432640 0.005036348 -0.014094684 -0.014599139 -0.015271333 0.038413347 0.044324413 -0.003267816 0.007842200 0.004619253 -0.011021812 0.006201459 0.005322516 -0.002729503 0.003530428 0.008167531 -0.002894662 -0.004694666 -0.013608607 -0.000416342 -0.000319453 -0.000975504 0.002406078 -0.001582050 -0.004178097 0.003141258 0.002688062 0.007272977 -0.022880172 -0.000595399 -0.000086665 -0.001021260 -0.001007782 -0.000483246 -0.002513188 -0.003106868 -0.001261752 0.002217263 -0.002610637 0.001619498 -0.005889911 0.000338287 0.002042151 -0.001315690 -0.000471996 0.002982802 -0.000494721 0.003972427 0.002011362 -0.003160393 0.000863458 0.000900725 0.002641866 0.001349833 0.002927561 -0.002293676 0.000846180 0.001688075 0.001379176 -0.000378485 -0.001215688 0.001792722 0.000598869 0.001369175 0.054285807 0.012654359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.62290788832 -1149.62329302162 -0.000385133303 -1149.62329429635 -0.000001274724 -1149.62337983708 -0.000085540732 -1149.62337727833 0.000002558753 -1149.62338038300 -0.000003104671 -1149.62338030950 0.000000073502 -1149.62338043338 -0.000000123882 -1149.62338043639 -0.000000003010 -1149.62338043645 -0.000000000066 -1149.62338043647 -0.000000000020 -1149.62338043648 -0.000000000004 -1149.62338044 12 1.144890373973e+03 -5.002266585994e+03 1.556371171851e+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= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704899 -18.825818 -18.772707 -10.046076 -9.986822 -9.971804 -9.938747 -9.937386 -9.930104 -9.927958 -9.927318 -9.925072 -9.922468 -9.922419 -9.919560 -9.917755 -9.892778 -9.183911 -7.009684 -6.995930 -6.995605 -1.023540 -0.952127 -0.815564 -0.797396 -0.767910 -0.716310 -0.710633 -0.700279 -0.677969 -0.633568 -0.603943 -0.579961 -0.565652 -0.540905 -0.522719 -0.487350 -0.454037 -0.443080 -0.440286 -0.423732 -0.419942 -0.414757 -0.405801 -0.400814 -0.393549 -0.376438 -0.375824 -0.357291 -0.356835 -0.346558 -0.335574 -0.327377 -0.325332 -0.320333 -0.319027 -0.309237 -0.276539 -0.270986 -0.247198 -0.244898 -0.236105 -0.233451 -0.214671 -0.098785 -0.057074 -0.049617 -0.044912 -0.016605 -0.004819 0.050156 0.083991 0.091184 0.095610 0.104014 0.108929 0.119069 0.130235 0.133506 0.138450 0.143848 0.150358 0.155777 0.166852 0.173217 0.176189 0.197731 0.204691 0.214555 0.216886 0.233179 0.237807 0.249287 0.256048 0.260407 0.270594 0.277489 0.285929 0.287603 0.292516 0.311900 0.318907 0.329021 0.335220 0.337254 0.339716 0.345863 0.351731 0.354169 0.358958 0.369354 0.369629 0.374403 0.387191 0.392189 0.392533 0.397558 0.398226 0.410012 0.413584 0.419663 0.420042 0.439437 0.443059 0.449883 0.456778 0.480917 0.488675 0.502908 0.525306 0.527375 0.546658 0.578149 0.597180 0.600863 0.604286 0.612018 0.619875 0.630113 0.672450 0.682909 0.684831 0.709301 0.723787 0.724901 0.750936 0.771720 0.791711 0.814452 0.837633 0.875572 0.896636 0.906788 0.921481 0.933935 0.944540 0.969116 0.984260 0.997103 0.998932 1.017646 1.036367 1.070506 1.089528 1.091130 1.099179 1.133968 1.172927 1.183897 1.216713 1.231991 1.252154 1.319512 1.327528 1.383713 1.449305 1.468455 1.709217 1.749516 5.872936 5.904201 5.907791 8.801893 22.244361 22.288038 22.485161 22.495622 22.553996 22.561902 22.582310 22.602386 22.633384 22.666226 22.671174 22.686606 22.752763 22.770410 41.516138 41.549974 217.703109 137.016900 29.114881 29.116341 15.956418 15.957551 15.956608 15.955949 15.953665 15.955041 15.954803 15.954476 15.955793 15.954531 15.954158 15.955521 15.954676 15.955550 21.398091 20.479069 20.497558 20.497572 2.504788 2.794691 1.857671 1.529847 2.310710 1.693733 1.628677 1.621330 2.006540 1.598703 1.827841 1.479609 1.575293 1.511144 1.506851 1.325659 1.668003 1.505509 1.526869 1.374866 1.467127 1.673937 1.736449 1.283632 1.299879 1.014347 1.314032 1.808554 1.365298 1.273927 1.644848 1.138250 1.594462 1.576722 1.700526 1.754279 2.128144 2.388148 1.169978 1.295877 2.476060 1.193173 1.804052 1.812082 1.394653 1.443167 1.639726 2.668693 1.925948 2.482252 1.784780 1.299898 1.836550 1.221070 1.437596 1.217850 1.260318 1.237155 1.670738 1.225572 1.691335 1.300232 1.562767 1.346287 0.925456 1.335878 1.074886 1.729916 1.489968 1.212578 1.567577 1.321154 1.387819 1.640896 1.414921 1.379756 1.517807 1.311497 1.395437 1.289914 1.319145 2.090196 1.819370 1.401817 1.897362 1.637958 1.950434 1.428936 1.720839 1.465259 1.733547 1.761546 1.891404 1.937711 1.508481 2.064575 1.612238 2.258319 2.412326 1.867695 1.683311 2.091745 2.327401 2.035559 1.512709 1.530729 2.325326 2.195606 2.375847 1.661586 2.438121 2.433676 2.168974 3.085862 2.590547 2.204812 2.601956 2.769955 2.455862 3.208232 2.430008 2.748818 2.529184 2.681025 2.508818 2.817072 2.743445 2.710147 2.547251 2.884545 2.977027 2.813997 2.876823 2.900890 2.912474 2.913513 2.990246 2.859157 2.975827 3.014818 3.012312 2.937606 2.555020 2.845820 3.313405 2.654751 2.725877 2.935408 2.888205 2.811616 2.835369 2.815947 2.827327 2.961328 3.059218 2.951764 5.125175 5.382926 16.519268 16.515759 16.579788 34.858312 57.408847 57.409331 57.405875 57.406887 57.407900 57.404472 57.405675 57.393419 57.396004 57.394072 57.394556 57.394480 57.382523 57.381828 105.847467 105.840049 561.915611 1.144890373973D+03 PT2644.500S Wed Jan 3 23:23:55 2018 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 C C C C C C C C C C C C C C H H H H H H H H H H H -0.012358 -0.308861 -0.208068 0.353087 0.079466 -0.315678 -0.417772 -0.824085 0.144095 -0.244550 -0.212856 0.394710 -0.293583 -0.392959 -0.199545 -0.175835 -0.167598 0.268721 0.244519 0.239231 0.225509 0.270460 0.238329 0.234562 0.301548 0.265439 0.256805 0.257268 0.00000 -9.97180 -9.93875 -9.93739 -9.93010 -9.92796 -9.92732 -9.92507 -9.92247 -9.92242 -9.91956 -9.91776 -9.89278 -9.18391 -7.00968 -6.99593 -6.99561 -1.02354 -0.95213 -0.81556 -0.79740 -0.76791 -0.71631 -0.71063 -0.70028 -0.67797 -0.63357 -0.60394 -0.57996 -0.56565 -0.54090 -0.52272 -0.48735 -0.45404 -0.44308 -0.44029 -0.42373 -0.41994 -0.41476 -0.40580 -0.40081 -0.39355 -0.37644 -0.37582 -0.35729 -0.35683 -0.34656 -0.33557 -0.32738 -0.32533 -0.32033 -0.31903 -0.30924 -0.27654 -0.27099 -0.24720 -0.24490 -0.23611 -0.23345 -0.21467 -0.09878 -0.05707 -0.04962 -0.04491 -0.01661 -0.00482 0.05016 0.08399 0.09118 0.09561 0.10401 0.10893 0.11907 0.13023 0.13351 0.13845 0.14385 0.15036 0.15578 0.16685 0.17322 0.17619 0.19773 0.20469 0.21455 0.21689 0.23318 0.23781 0.24929 0.25605 0.26041 0.27059 0.27749 0.28593 0.28760 0.29252 0.31190 0.31891 0.32902 0.33522 0.33725 0.33972 0.34586 0.35173 0.35417 0.35896 0.36935 0.36963 0.37440 0.38719 0.39219 0.39253 0.39756 0.39823 0.41001 0.41358 0.41966 0.42004 0.43944 0.44306 0.44988 0.45678 0.48092 0.48867 0.50291 0.52531 0.52738 0.54666 0.57815 0.59718 0.60086 0.60429 0.61202 0.61988 0.63011 0.67245 0.68291 0.68483 0.70930 0.72379 0.72490 0.75094 0.77172 0.79171 0.81445 0.83763 0.87557 0.89664 0.90679 0.92148 0.93393 0.94454 0.96912 0.98426 0.99710 0.99893 1.01765 1.03637 1.07051 1.08953 1.09113 1.09918 1.13397 1.17293 1.18390 1.21671 1.23199 1.25215 1.31951 1.32753 1.38371 1.44930 1.46846 1.70922 1.74952 5.87294 5.90420 5.90779 8.80189 22.24436 22.28804 22.48516 22.49562 22.55400 22.56190 22.58231 22.60239 22.63338 22.66623 22.67117 22.68661 22.75276 22.77041 41.51614 41.54997 217.70311 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 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0.04087 -0.51356 -1.95428 0.49794 -1.75024 -0.24608 2.10624 0.54221 0.19981 0.75790 -0.06197 0.54206 0.54544 -0.11847 -0.01414 0.06667 -0.80982 0.52889 -0.01036 0.64307 -0.10767 0.22906 0.02102 -0.61019 0.04769 -0.20562 -1.42753 0.81335 -0.39955 -0.58909 1.47276 0.97890 0.59491 0.02047 -0.00555 -0.91252 0.30307 2.65356 -1.07045 -0.56866 -0.82293 0.70563 1.17108 -0.03327 -2.17906 2.05154 -0.70657 0.04583 -0.41394 0.00039 0.09065 0.05458 -0.26309 -0.08542 0.00527 0.03083 -0.08552 -0.13037 0.00549 -0.01835 -0.02367 0.00003 0.00511 -0.00296 -0.00804 0.06847 -0.03091 -0.03849 0.01567 -0.05364 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.97457 1.01043 1.08771 0.92851 1.78172 1.80293 1.80289 0.22892 0.22756 0.22759 0.65597 0.92274 0.92198 0.56355 0.97571 0.97653 1.13230 0.85937 0.94231 0.89908 0.99900 1.21811 1.22729 0.20445 0.41169 0.42750 1.13251 0.85915 0.97329 0.86807 1.30129 1.04434 1.03604 0.41692 0.29868 0.31209 1.17446 0.81387 0.76106 0.41381 0.91417 0.83341 0.80584 -0.13792 0.00492 0.05625 1.17432 0.81385 0.74687 0.51327 0.87648 0.87701 0.86012 -0.04182 0.02295 0.08174 1.17441 0.81396 0.75652 0.55868 0.95251 0.84046 0.80994 0.08658 0.15566 0.16878 1.17440 0.81405 0.75427 0.54028 0.92361 0.85663 0.83158 0.13052 0.18202 0.19527 1.17418 0.81429 0.72490 0.72954 0.94394 0.88927 0.90185 0.21339 0.18582 0.20036 1.17464 0.81373 0.80255 0.27069 0.87933 0.78104 0.77718 0.08975 0.12697 0.13167 1.17440 0.81414 0.75375 0.53050 0.91149 0.86385 0.83694 -0.04216 0.18641 0.20419 1.17445 0.81412 0.76047 0.52217 0.94105 0.84009 0.81233 0.11698 0.09709 0.13705 1.17446 0.81405 0.77428 0.30510 0.73071 0.90279 0.89464 -0.07764 0.03344 0.05359 1.17436 0.81411 0.75424 0.53506 0.91631 0.86098 0.84726 0.00204 0.19774 0.19725 1.17436 0.81408 0.75212 0.55400 0.91913 0.85487 0.84842 0.07278 0.19703 0.20568 1.17438 0.81407 0.75312 0.53557 0.91744 0.85203 0.84555 0.01291 0.13388 0.15328 1.17438 0.81412 0.75476 0.51214 0.91516 0.85612 0.84546 0.00875 0.14988 0.14890 1.17450 0.81401 0.75020 0.64679 0.74858 0.89656 0.89020 -0.04316 0.11311 0.12728 0.51284 0.21734 0.51600 0.24753 0.50484 0.24714 0.51304 0.27355 0.50473 0.24642 0.51520 0.24989 0.51528 0.25124 0.50500 0.18466 0.51115 0.23224 0.51089 0.23236 0.51116 0.23043 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 C C C C C C C C C C C C C C H H H H H H H H H H H -0.057169 -0.321122 -0.242394 0.360134 0.075200 -0.317483 -0.402625 -0.777555 0.152463 -0.233513 -0.215797 0.394576 -0.299339 -0.392471 -0.192236 -0.179672 -0.118066 0.269813 0.236472 0.248029 0.213414 0.248842 0.234912 0.233476 0.310340 0.256612 0.256751 0.258409 0.00000 -1.32828870e+00 3.66553896e-01 3.85742836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3762 0.9317 0.9805 3.6370 -103.0572 -102.3102 -103.5376 -0.0303 -0.6461 7.3303 -0.0889 0.6581 -0.5693 -0.0303 -0.6461 7.3303 -296.1183 9.9139 -16.7212 -41.7319 -4.8679 -3.6953 -38.5294 11.4071 4.2975 0.1330 -8428.5126 -681.6650 -550.8410 -256.1970 -73.1942 -219.3797 -218.5716 -18.1661 -221.7594 -1452.5207 -1453.6733 -182.4881 54.3554 -7.2046 -83.9168 0 -1149.6233804 3.344E-9 2.68E-5 -0.066062,0.4893066,-0.4232447,-0.0225384,-0.4803817,5.449919 C01 [X(C14H11Cl1O2)] -1.3282887 0.3665539 0.3857428 @ -0.000015905 0.000000146 -0.000004917 -0.000064679 0.000013563 -0.000047518 -0.000008159 0.000057634 0.000054424 0.000020277 -0.000028537 -0.000015334 -0.000047000 0.000029112 0.000001752 0.000012368 -0.000019315 0.000004266 -0.000019390 0.000006260 0.000010751 -0.000015626 0.000027465 0.000073599 0.000105554 -0.000087831 -0.000049359 0.000011419 0.000009651 0.000009852 -0.000011182 -0.000007307 -0.000005695 0.000051492 0.000006702 0.000028153 -0.000037992 0.000001338 -0.000002510 0.000002688 0.000019052 0.000019160 -0.000021036 -0.000026760 -0.000019159 -0.000025171 -0.000000348 0.000001670 0.000054572 0.000006370 0.000000760 0.000006788 0.000005131 0.000002273 0.000002460 -0.000002210 -0.000000723 -0.000007021 -0.000004189 -0.000008104 0.000000426 0.000003991 -0.000027238 0.000008309 -0.000008002 -0.000022753 -0.000001982 0.000001474 0.000004737 0.000000253 0.000004507 0.000009016 -0.000014767 -0.000000639 -0.000007248 -0.000006708 -0.000006302 -0.000006844 0.000008079 0.000001669 -0.000000734 0.000011933 -0.000002625 -0.000002274 235.6015999999999 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000230953 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17648.inp" -scrdir="/scratch/" chk=000230953-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230953 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000168 0.000053 0.082601 0.032702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.823708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.3816886074 200 464 200 64 64 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 0 235.6015999999999 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035751 0.000000 6.983092 2.348900 0.000000 9.580967 3.737491 2.972497 0.000000 8.378971 2.392651 2.453881 1.436367 0.000000 8.639959 2.696618 3.701221 2.477589 1.424599 0.000000 10.814391 4.829847 4.383827 1.419106 2.442010 2.805277 0.000000 9.782958 4.440086 2.805638 1.517157 2.607309 3.896897 2.523952 0.000000 7.042713 1.420500 1.253542 2.538311 1.489984 2.520523 3.816717 3.035310 0.000000 9.999832 4.101063 4.910018 2.869472 2.465089 1.406083 2.444447 4.385139 3.819556 0.000000 11.013096 4.988850 5.183135 2.476776 2.835291 2.434173 1.410892 3.842314 4.325073 1.413912 0.000000 4.621157 1.422698 2.921649 5.031251 3.765796 4.096354 6.206860 5.498005 2.524426 5.492861 6.411484 0.000000 4.117773 2.533124 2.865526 5.575801 4.535879 5.189528 6.894869 5.667311 3.080392 6.593573 7.337247 1.416720 0.000000 4.104316 2.364637 4.306250 6.097209 4.720081 4.658433 7.125460 6.756290 3.723861 5.963675 7.084811 1.415121 2.462838 0.000000 2.795879 3.786458 4.238773 6.989901 5.926440 6.481511 8.303588 7.043909 4.487069 7.886677 8.703409 2.436788 1.414194 2.823879 0.000000 2.794922 3.681756 5.321057 7.412003 6.069693 6.066741 8.495142 7.945082 4.953255 7.369349 8.491502 2.447421 2.849019 1.408876 2.457805 0.000000 1.823966 4.212792 5.271722 7.775411 6.556901 6.833919 8.994255 8.047954 5.238244 8.205433 9.194359 2.797193 2.440903 2.425025 1.406253 1.409369 0.000000 7.887790 2.279265 3.958745 3.457339 2.169854 1.091982 3.897149 4.772829 2.705366 2.172812 3.428805 3.528818 4.795294 3.813387 5.964740 5.212156 6.121046 0.000000 11.740391 5.822953 5.069543 2.166872 3.434091 3.901238 1.095977 2.690093 4.699653 3.434547 2.170772 7.165256 7.741454 8.151234 9.155643 9.503017 9.929725 4.993125 0.000000 9.393450 4.381767 2.550127 2.181803 2.936296 4.275202 3.275905 1.104026 3.010308 4.919456 4.513713 5.290710 5.318800 6.588919 6.647921 7.700648 7.704990 5.035277 3.478796 0.000000 10.876448 5.506913 3.894139 2.162047 3.499940 4.638584 2.583682 1.103454 4.117183 4.843337 3.994410 6.597207 6.759343 7.840366 8.126650 9.043699 9.148385 5.609368 2.276871 1.795766 0.000000 9.415731 4.408777 2.552932 2.180671 2.943748 4.279169 3.266739 1.104041 3.025277 4.916918 4.505732 5.316399 5.327055 6.626939 6.657968 7.736155 7.728397 5.042292 3.465030 1.756421 1.795852 0.000000 10.363549 4.714106 5.853073 3.964384 3.455512 2.172968 3.440289 5.479943 4.692661 1.094916 2.184036 6.027659 7.246037 6.265202 8.460774 7.639327 8.616284 2.507550 4.342876 5.996513 5.913831 5.993587 0.000000 12.059364 6.052889 6.261154 3.461558 3.931005 3.430724 2.175085 4.699036 5.420832 2.182372 1.095770 7.474335 8.427293 8.085300 9.787462 9.494081 10.245583 4.340994 2.495366 5.399232 4.648195 5.388320 2.522509 0.000000 4.974704 2.823681 2.193538 5.123746 4.317093 5.238077 6.511673 4.954387 2.832175 6.604005 7.150360 2.184595 1.089363 3.451678 2.178826 3.938380 3.430603 5.067775 7.252153 4.551157 6.013927 4.542248 7.385470 8.245348 0.000000 4.975342 2.525964 4.781830 6.054539 4.623475 4.234582 6.906555 6.934385 3.943857 5.413657 6.655104 2.169494 3.444911 1.093746 3.917450 2.180584 3.425190 3.246668 7.976749 6.863074 7.976592 6.909745 5.550503 7.586301 4.344369 0.000000 2.925358 4.695620 4.700689 7.600674 6.667820 7.364075 8.966076 7.453310 5.187295 8.768317 9.488867 3.430342 2.175026 3.917552 1.093696 3.446077 2.174862 6.932611 9.745638 6.992051 8.498778 6.991594 9.405743 10.582074 2.508568 5.011145 0.000000 2.927681 4.543420 6.353527 8.274777 6.888973 6.706848 9.274798 8.910259 5.887364 7.929194 9.139636 3.441902 3.942358 2.178847 3.447285 1.093357 2.180505 5.757449 10.313792 8.692543 10.001063 8.734114 8.063720 10.094870 5.031718 2.523505 4.346892 0.000000 C14H11ClO2 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 0 235.6015999999999 AuxInfo=1/0/N:8,11,10,7,6,15,16,13,14,4,17,12,5,9,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s12;s12;s13;s14;s1s15s16;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4009067 0.1558597 0.1403887 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= 7097 LenP2D= 23211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.06D-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= 186 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.32519308253 -1149.26930723148 0.055885851050 -1149.48021416342 -0.210906931943 -1149.45612158811 0.024092575316 -1149.58980588956 -0.133684301451 -1149.62192184990 -0.032115960347 -1149.62292295086 -0.001001100953 -1149.62328145178 -0.000358500922 -1149.62329874288 -0.000017291105 -1149.62329989554 -0.000001152652 -1149.62337460317 -0.000074707631 -1149.62337477712 -0.000000173957 -1149.62337471713 0.000000059991 -1149.62337494730 -0.000000230165 -1149.62337497188 -0.000000024583 -1149.62337497403 -0.000000002155 -1149.62337497412 -0.000000000089 -1149.62337497413 -0.000000000010 -1149.62337497 18 1.144890642419e+03 -5.002267324363e+03 1.556371618362e+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= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 1.00D-14 1.15D-09 XBig12= 6.00D+02 1.37D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.42D+02 2.68D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 6.94D-01 1.56D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 7.76D-04 5.36D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 2.24D-07 5.19D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 3.03D-11 6.80D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 3.81D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.351 -5.507 171.979 0.086 -0.492 66.930 480.096 -13.273 383.281 0.334 -1.836 99.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526.300S Wed Jan 3 23:30:35 2018 -100.70489 -18.82582 -18.77269 -10.04606 -9.98683 -9.97181 -9.93874 -9.93738 -9.93010 -9.92796 -9.92732 -9.92506 -9.92247 -9.92241 -9.91955 -9.91775 -9.89277 -9.18390 -7.00967 -6.99592 -6.99560 -1.02354 -0.95212 -0.81556 -0.79739 -0.76791 -0.71631 -0.71063 -0.70028 -0.67797 -0.63357 -0.60394 -0.57996 -0.56565 -0.54090 -0.52271 -0.48735 -0.45403 -0.44308 -0.44029 -0.42373 -0.41994 -0.41475 -0.40580 -0.40081 -0.39355 -0.37643 -0.37582 -0.35729 -0.35683 -0.34656 -0.33557 -0.32737 -0.32533 -0.32033 -0.31902 -0.30923 -0.27654 -0.27099 -0.24720 -0.24489 -0.23610 -0.23345 -0.21467 -0.09878 -0.05707 -0.04961 -0.04491 -0.01660 -0.00482 0.05016 0.08399 0.09119 0.09561 0.10402 0.10893 0.11908 0.13023 0.13351 0.13845 0.14387 0.15036 0.15578 0.16686 0.17323 0.17621 0.19773 0.20466 0.21457 0.21688 0.23321 0.23780 0.24930 0.25605 0.26042 0.27061 0.27752 0.28594 0.28763 0.29252 0.31192 0.31889 0.32903 0.33524 0.33726 0.33974 0.34587 0.35175 0.35419 0.35896 0.36936 0.36963 0.37440 0.38722 0.39222 0.39251 0.39758 0.39823 0.41002 0.41359 0.41967 0.42006 0.43943 0.44309 0.44989 0.45677 0.48090 0.48868 0.50292 0.52532 0.52742 0.54666 0.57817 0.59717 0.60086 0.60429 0.61197 0.61986 0.63013 0.67244 0.68289 0.68483 0.70930 0.72377 0.72489 0.75095 0.77174 0.79170 0.81443 0.83767 0.87558 0.89664 0.90681 0.92149 0.93397 0.94454 0.96912 0.98427 0.99714 0.99894 1.01765 1.03628 1.07051 1.08953 1.09112 1.09919 1.13397 1.17290 1.18388 1.21670 1.23198 1.25215 1.31951 1.32754 1.38371 1.44930 1.46845 1.70925 1.74949 5.87293 5.90418 5.90779 8.80190 22.24436 22.28804 22.48517 22.49562 22.55399 22.56191 22.58232 22.60238 22.63339 22.66623 22.67118 22.68661 22.75276 22.77042 41.51614 41.54999 217.70312 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 C C C C C C C C C C C C C C H H H H H H H H H H H -0.057101 -0.321134 -0.242501 0.360318 0.075223 -0.317583 -0.402726 -0.777491 0.152662 -0.233570 -0.215753 0.394446 -0.299297 -0.392461 -0.192145 -0.179723 -0.118132 0.269848 0.236514 0.248001 0.213395 0.248808 0.234929 0.233458 0.310325 0.256581 0.256708 0.258402 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 C C C C C C C C C C C C C C -0.057101 -0.321134 -0.242501 0.360318 0.075223 -0.047735 -0.166212 -0.067288 0.152662 0.001359 0.017705 0.394446 0.011028 -0.135880 0.064563 0.078679 -0.118132 0.00000 1.29845292e+00 -6.00835258e-01 -1.08393286e-03 2.91350635e+02 -5.50656437e+00 1.71978905e+02 8.61137901e-02 -4.92183990e-01 6.69298230e+01 -13.0472 -4.7499 -0.0027 -0.0024 -0.0019 1.1878 4.2727 28.9171 43.4782 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 -8.2783 28.9038 43.4660 72.5392 114.0215 151.1187 179.8213 195.8805 210.6768 231.5370 292.7964 330.9301 349.7713 378.7417 411.5789 412.4674 430.5612 459.0255 489.3464 500.8342 552.0340 615.5178 628.7323 666.8795 673.3817 698.1037 734.7061 766.9080 771.8098 788.9268 818.5090 834.5928 835.4867 883.5675 948.7704 970.5932 971.6463 993.7545 994.8805 998.5264 1002.3742 1044.5200 1052.0056 1071.3767 1106.0273 1133.1000 1154.2322 1178.7027 1191.4435 1206.9652 1226.8419 1284.9177 1286.1535 1368.1860 1374.1544 1397.4777 1404.5836 1426.3006 1456.2603 1464.2556 1468.1963 1475.8997 1573.4403 1580.5529 1597.9838 1608.1777 1626.1987 2991.9541 3076.9087 3092.0983 3127.8489 3143.6027 3160.7183 3160.9225 3168.3535 3180.9834 3189.3904 3218.8535 3.6941 7.1263 9.4767 6.6010 5.5436 5.4528 8.5924 1.1152 6.2452 2.9871 5.6762 7.1478 7.3302 4.7696 6.3665 3.0278 3.2750 4.8503 3.1977 2.8869 6.0748 7.3231 7.7827 6.7224 4.8847 3.7856 1.8590 9.0755 5.7368 1.9144 1.3035 4.7519 1.5334 1.3062 1.3416 1.3264 1.3858 2.4569 2.5342 5.0579 1.3471 1.5827 2.2022 2.4387 1.3015 1.7341 1.9439 1.0674 1.7626 2.9757 3.2135 1.4490 1.2549 6.8392 5.5539 3.7085 1.2962 1.8900 1.0455 2.2994 1.2547 2.4321 6.6965 7.3767 6.9806 6.3412 9.7609 1.0364 1.0959 1.1013 1.0863 1.0913 1.0893 1.0968 1.0919 1.0976 1.0952 1.0943 0.0001 0.0035 0.0105 0.0205 0.0425 0.0734 0.1637 0.0252 0.1633 0.0943 0.2867 0.4612 0.5284 0.4031 0.6354 0.3035 0.3577 0.6021 0.4511 0.4267 1.0907 1.6347 1.8126 1.7614 1.3050 1.0870 0.5912 3.1449 2.0135 0.7020 0.5145 1.9501 0.6306 0.6008 0.7115 0.7362 0.7708 1.4296 1.4779 2.9712 0.7975 1.0174 1.4360 1.6492 0.9381 1.3118 1.5258 0.8738 1.4742 2.5540 2.8497 1.4095 1.2230 7.5430 6.1790 4.2671 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