Gaussian 09 GINC-KIMIK2069 CBGUSER 000257463 EM64L-G09RevD.01 23-Feb-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 294.4968999999998 0 1 AuxInfo=1/0/N:18,15,6,10,11,12,7,8,17,14,13,9,16,3,2,1,4,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s8;s7;s7;s8;s1s11;s2s10;s9;s5s13s14;s3s12;s15s17;s6;s6;s10;s11;s12;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16578.inp" -scrdir="/scratch/" chk=000257463.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 000257463 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 17 18 13 14 17 9 26 16 27 7 8 19 20 10 11 9 12 15 14 21 13 22 17 23 16 16 18 24 18 25 1.7153 1.7078 1.7239 1.3745 0.9972 1.361 0.9972 1.5062 1.5021 1.1133 1.1166 1.4079 1.4002 1.4111 1.4004 1.4057 1.3907 1.0936 1.3967 1.0914 1.3958 1.0913 1.4041 1.4127 1.3921 1.0896 1.4005 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 7 7 7 8 8 19 6 6 10 6 6 9 4 4 8 7 7 14 7 7 13 8 8 17 1 1 11 2 2 10 9 9 18 5 5 13 3 3 12 15 15 17 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 27 8 19 20 19 20 20 10 11 11 9 12 12 8 15 15 14 21 21 13 22 22 17 23 23 11 16 16 10 16 16 18 24 24 13 14 14 12 18 18 17 25 25 111.6593 112.8316 112.086 110.9663 109.0817 109.4642 110.5527 104.4227 119.9446 120.0904 119.9616 120.9747 120.9617 118.0628 122.8773 114.7909 122.3314 120.0725 120.2558 119.667 119.7762 120.8096 119.4142 119.4202 120.1948 120.3839 120.023 119.1747 120.8022 120.7329 118.8648 120.4023 118.8547 119.4475 121.6977 125.0363 115.9794 118.9842 118.8756 118.8249 122.2995 119.0304 120.5329 120.4367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 8 8 19 19 20 20 7 7 19 19 20 20 6 6 11 11 6 6 10 10 6 6 12 12 6 6 9 9 4 4 8 8 7 7 21 21 7 7 22 22 8 8 23 23 1 1 11 11 2 2 10 10 9 9 24 24 3 3 12 12 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 16 16 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 8 15 13 14 10 11 10 11 10 11 9 12 9 12 9 12 14 21 14 21 13 22 13 22 4 15 4 15 17 23 17 23 18 24 18 24 2 16 2 16 1 16 1 16 3 18 3 18 5 14 5 14 5 13 5 13 17 25 17 25 15 25 15 25 -2.9159 177.3189 0.9007 -179.2081 55.126 -125.5468 177.8498 -2.823 -67.6436 111.6835 -102.223 77.4715 134.2062 -46.0993 19.7098 -160.5957 178.9615 -1.8236 -0.3665 178.8483 -178.9612 1.1151 0.3658 -179.5579 0.3325 -179.9198 -179.3707 0.377 179.9405 -0.4331 -0.3563 179.2701 179.5464 -0.2974 -0.2203 179.936 -179.8778 0.1637 0.9027 -179.0558 179.888 -0.1647 -0.1872 179.76 -179.8271 0.1972 0.5473 -179.4285 -0.2013 179.9104 179.851 -0.0372 0.18 -179.9218 -179.8607 0.0374 0.0435 -179.9012 179.8836 -0.0612 179.9889 -0.0663 -0.0353 179.9095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 9591 NPrTT= 47373 LenC2= 8136 LenP2D= 25827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00458 0.01335 0.01603 0.01701 0.01951 0.02016 0.02021 0.02054 0.02070 0.02082 0.02093 0.02100 0.02111 0.02116 0.02123 0.02145 0.02195 0.02210 0.02254 0.02298 0.02503 0.05083 0.06528 0.10321 0.14072 0.15382 0.15947 0.15986 0.16026 0.16056 0.16091 0.16146 0.17372 0.22404 0.22913 0.23472 0.23703 0.24131 0.24398 0.24752 0.24994 0.25006 0.25115 0.25395 0.25661 0.26459 0.29041 0.31978 0.32162 0.32473 0.33442 0.34068 0.34646 0.34667 0.34694 0.34824 0.34902 0.34968 0.41731 0.41835 0.42019 0.42526 0.44138 0.44953 0.45238 0.45491 0.45777 0.46348 0.46791 0.48361 0.48743 0.49471 0.51235 0.54878 RFO step: Lambda=-1.28000730D-07. 1 2 0.00073012 0.00000060 0.00000040 0.00000008 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 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 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 3.46207 3.41434 3.45147 2.65337 1.87732 2.61660 1.88010 2.89655 2.88082 2.09092 2.09537 2.68381 2.67933 2.69398 2.67517 2.66856 2.65168 2.06819 2.65302 2.06876 2.65817 2.06918 2.67772 2.68290 2.66484 2.06655 2.66128 2.06641 1.93703 1.92463 2.00602 1.89890 1.89449 1.89253 1.91383 1.85191 2.10591 2.10332 2.07294 2.10934 2.10799 2.06501 2.13667 2.03497 2.11116 2.10472 2.09314 2.08532 2.08494 2.10620 2.09195 2.09606 2.09192 2.09514 2.09540 2.04267 2.14511 2.09028 2.06943 2.12348 2.09904 2.07280 2.11135 2.16558 2.08244 2.03516 2.07654 2.08285 2.12379 2.07112 2.10479 2.10726 0.31484 -2.85637 -0.00205 3.13661 -0.79308 2.39756 1.33237 -1.76018 -2.94292 0.24772 -0.99494 2.19171 -3.12385 0.06281 1.14454 -1.95199 -3.08634 0.05873 0.00705 -3.13107 3.08759 -0.03935 -0.00587 -3.13281 0.03426 -3.07645 3.13188 0.02116 3.08198 -0.04759 -0.01567 3.13794 -3.12370 0.02049 -0.01125 3.13293 3.13911 -0.00400 -0.00594 3.13413 3.14020 0.00169 -0.01593 3.12875 -3.13981 0.00036 -0.01026 3.12991 0.00155 -3.13718 3.14014 0.00141 0.00095 3.13983 -3.13913 -0.00026 -0.00436 -3.13911 3.13458 -0.00017 -3.13317 0.00157 0.00985 -3.13860 0.00001 0.00002 0.00001 0.00003 0.00003 0.00012 0.00001 0.00000 -0.00008 0.00000 0.00001 -0.00006 0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00006 -0.00007 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 -0.00013 -0.00010 -0.00009 -0.00004 -0.00004 0.00014 -0.00004 -0.00014 -0.00017 -0.00002 0.00000 -0.00011 -0.00006 0.00006 -0.00008 0.00001 0.00005 0.00000 0.00004 0.00001 0.00004 0.00002 0.00005 0.00000 0.00001 0.00001 0.00006 0.00003 -0.00017 -0.00017 -0.00022 -0.00004 -0.00013 0.00011 0.00011 0.00021 0.00012 -0.00021 0.00011 -0.00023 0.00016 0.00009 -0.00011 0.00016 -0.00006 -0.00002 -0.00002 0.00003 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00002 0.00005 0.00010 -0.00015 0.00006 0.00004 -0.00010 -0.00004 0.00006 -0.00002 -0.00009 -0.00006 0.00015 0.00004 0.00006 -0.00011 0.00011 -0.00004 -0.00006 0.00136 0.00113 0.00006 0.00004 0.00047 0.00012 0.00042 0.00007 0.00058 0.00023 -0.00036 -0.00072 -0.00024 -0.00059 -0.00061 -0.00096 -0.00045 -0.00007 -0.00012 0.00026 0.00040 0.00048 0.00006 0.00014 -0.00014 0.00009 0.00020 0.00044 0.00016 0.00027 -0.00018 -0.00006 -0.00012 -0.00006 -0.00035 -0.00028 0.00031 0.00013 -0.00008 -0.00026 0.00017 0.00000 0.00009 -0.00008 -0.00031 -0.00017 -0.00043 -0.00029 -0.00018 -0.00016 -0.00002 0.00000 -0.00023 -0.00024 -0.00005 -0.00006 0.00000 -0.00002 -0.00007 -0.00009 0.00040 0.00042 0.00026 0.00028 0.00006 0.00006 0.00002 0.00008 0.00009 0.00018 0.00006 0.00020 -0.00011 0.00001 -0.00001 -0.00005 0.00011 0.00001 -0.00004 -0.00004 0.00006 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00001 -0.00012 0.00002 0.00000 -0.00006 0.00000 0.00008 -0.00003 0.00007 -0.00001 -0.00007 0.00005 0.00001 -0.00005 0.00017 -0.00014 -0.00003 -0.00012 0.00013 0.00000 -0.00018 0.00019 -0.00002 -0.00003 0.00007 -0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00006 0.00003 0.00005 -0.00008 -0.00004 0.00005 -0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00000 0.00004 0.00134 0.00123 0.00009 0.00001 0.00040 0.00023 0.00051 0.00034 0.00040 0.00023 -0.00036 -0.00062 -0.00043 -0.00069 -0.00040 -0.00066 0.00010 -0.00046 0.00026 -0.00030 -0.00011 -0.00008 -0.00028 -0.00025 -0.00041 -0.00030 -0.00016 -0.00004 0.00012 0.00050 -0.00013 0.00024 0.00023 0.00013 0.00012 0.00002 -0.00037 -0.00007 0.00020 0.00049 0.00014 0.00011 0.00010 0.00007 0.00026 0.00023 -0.00011 -0.00014 -0.00002 0.00006 0.00001 0.00009 0.00026 0.00019 -0.00003 -0.00010 -0.00002 -0.00017 0.00008 -0.00007 -0.00019 -0.00004 -0.00015 0.00000 -0.00007 -0.00004 -0.00007 0.00004 0.00005 0.00032 0.00001 0.00006 -0.00027 -0.00001 -0.00001 -0.00016 0.00005 0.00007 -0.00013 -0.00004 0.00011 -0.00001 0.00000 -0.00001 0.00007 0.00002 0.00006 -0.00012 0.00003 0.00001 0.00000 0.00003 -0.00009 -0.00019 -0.00016 -0.00005 -0.00020 0.00016 0.00012 0.00016 0.00029 -0.00035 0.00008 -0.00035 0.00029 0.00009 -0.00029 0.00036 -0.00008 -0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00006 0.00009 -0.00015 0.00000 0.00004 -0.00004 -0.00001 0.00011 -0.00011 -0.00013 -0.00002 0.00014 -0.00001 0.00009 -0.00009 0.00007 -0.00005 -0.00002 0.00270 0.00236 0.00015 0.00005 0.00087 0.00035 0.00093 0.00041 0.00098 0.00046 -0.00072 -0.00134 -0.00067 -0.00128 -0.00101 -0.00162 -0.00035 -0.00053 0.00014 -0.00004 0.00029 0.00040 -0.00022 -0.00011 -0.00056 -0.00021 0.00005 0.00040 0.00028 0.00077 -0.00031 0.00018 0.00011 0.00007 -0.00023 -0.00027 -0.00006 0.00006 0.00012 0.00024 0.00030 0.00011 0.00019 0.00000 -0.00004 0.00006 -0.00054 -0.00043 -0.00020 -0.00010 -0.00001 0.00009 0.00003 -0.00005 -0.00008 -0.00017 -0.00002 -0.00019 0.00001 -0.00015 0.00021 0.00038 0.00011 0.00028 3.46200 3.41430 3.45141 2.65341 1.87737 2.61693 1.88012 2.89661 2.88055 2.09091 2.09536 2.68365 2.67938 2.69405 2.67504 2.66852 2.65179 2.06818 2.65302 2.06875 2.65824 2.06920 2.67778 2.68278 2.66487 2.06656 2.66127 2.06644 1.93693 1.92443 2.00586 1.89885 1.89428 1.89269 1.91395 1.85206 2.10620 2.10297 2.07302 2.10899 2.10827 2.06510 2.13638 2.03533 2.11108 2.10467 2.09319 2.08532 2.08495 2.10621 2.09193 2.09607 2.09192 2.09513 2.09545 2.04276 2.14497 2.09028 2.06946 2.12344 2.09903 2.07291 2.11124 2.16546 2.08243 2.03530 2.07654 2.08294 2.12371 2.07119 2.10474 2.10723 0.31754 -2.85401 -0.00190 3.13667 -0.79221 2.39792 1.33330 -1.75976 -2.94194 0.24818 -0.99567 2.19037 -3.12451 0.06153 1.14353 -1.95361 -3.08669 0.05819 0.00719 -3.13111 3.08788 -0.03894 -0.00609 -3.13292 0.03371 -3.07666 3.13193 0.02156 3.08226 -0.04682 -0.01598 3.13813 -3.12359 0.02056 -0.01149 3.13267 3.13905 -0.00395 -0.00582 3.13437 3.14050 0.00180 -0.01573 3.12875 -3.13985 0.00042 -0.01080 3.12948 0.00135 -3.13729 3.14014 0.00150 0.00099 3.13977 -3.13922 -0.00043 -0.00438 -3.13930 3.13460 -0.00032 -3.13296 0.00195 0.00995 -3.13832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000021 0.003356 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177068e-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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 17 18 13 14 17 9 26 16 27 7 8 19 20 10 11 9 12 15 14 21 13 22 17 23 16 16 18 24 18 25 1.832 1.8068 1.8264 1.4041 0.9934 1.3846 0.9949 1.5328 1.5245 1.1065 1.1088 1.4202 1.4178 1.4256 1.4156 1.4121 1.4032 1.0944 1.4039 1.0947 1.4066 1.095 1.417 1.4197 1.4102 1.0936 1.4083 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 9 16 7 7 7 8 8 19 6 6 10 6 6 9 4 4 8 7 7 14 7 7 13 8 8 17 1 1 11 2 2 10 9 9 18 5 5 13 3 3 12 15 15 17 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 27 8 19 20 19 20 20 10 11 11 9 12 12 8 15 15 14 21 21 13 22 22 17 23 23 11 16 16 10 16 16 18 24 24 13 14 14 12 18 18 17 25 25 110.9834 110.2729 114.9363 108.7992 108.5461 108.4339 109.6542 106.1064 120.6595 120.5115 118.7707 120.8562 120.7788 118.3163 122.422 116.5952 120.9606 120.5916 119.9279 119.4802 119.4581 120.6766 119.86 120.0956 119.858 120.0428 120.0574 117.0364 122.906 119.764 118.5694 121.6666 120.2659 118.7626 120.9713 124.0786 119.3152 116.6059 118.9772 119.3383 121.6845 118.6662 120.5957 120.7369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 27 27 8 8 19 19 20 20 7 7 19 19 20 20 6 6 11 11 6 6 10 10 6 6 12 12 6 6 9 9 4 4 8 8 7 7 21 21 7 7 22 22 8 8 23 23 1 1 11 11 2 2 10 10 9 9 24 24 3 3 12 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 16 16 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 8 15 13 14 10 11 10 11 10 11 9 12 9 12 9 12 14 21 14 21 13 22 13 22 4 15 4 15 17 23 17 23 18 24 18 24 2 16 2 16 1 16 1 16 3 18 3 18 5 14 5 14 5 13 5 13 17 25 17 25 15 25 15 18.0389 -163.6577 -0.1173 179.7146 -45.4399 137.3702 76.3392 -100.8506 -168.6169 14.1932 -57.0061 125.5758 -178.9832 3.5987 65.5772 -111.8409 -176.8344 3.3648 0.4037 -179.3971 176.9061 -2.2543 -0.3362 -179.4966 1.9631 -176.2677 179.4434 1.2126 176.5845 -2.7267 -0.8978 179.791 -178.9747 1.174 -0.6448 179.5039 179.8578 -0.2294 -0.3405 179.5723 179.9202 0.0971 -0.9125 179.2644 -179.8977 0.0208 -0.5878 179.3307 0.0889 -179.7472 179.917 0.0809 0.0546 179.8989 -179.8592 -0.0148 -0.2496 -179.8577 179.5984 -0.0097 -179.5176 0.0899 0.5642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.4968999999998 AuxInfo=1/0/N:18,15,6,10,11,12,7,8,17,14,13,9,16,3,2,1,4,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s8;s7;s7;s8;s1s11;s2s10;s9;s5s13s14;s3s12;s15s17;s6;s6;s10;s11;s12;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377104 0.000000 8.208073 7.937883 0.000000 7.746414 5.558740 5.845579 0.000000 3.045802 2.846389 8.551865 7.242056 0.000000 5.215099 5.217729 5.214287 2.933384 5.675058 0.000000 3.999635 4.003879 5.740658 3.759959 4.169390 1.506216 0.000000 6.237410 5.504573 3.994237 2.446670 6.390299 1.502129 2.495294 0.000000 7.388977 5.658995 4.473991 1.374474 7.104734 2.535647 3.455030 1.411125 0.000000 4.512248 2.697826 6.145174 3.625755 3.637225 2.523444 1.407865 3.029461 3.526248 0.000000 2.700090 4.511785 6.302507 5.127646 3.710638 2.518750 1.400220 3.613260 4.756739 2.431405 0.000000 6.374064 6.130085 2.691509 3.693591 6.751528 2.526268 3.231258 1.400418 2.410763 3.835649 4.009850 0.000000 1.715292 3.991401 7.161057 6.112612 2.453159 3.800567 2.419482 4.771887 5.808464 2.796982 1.396716 5.093290 0.000000 4.003239 1.707846 7.021106 4.920798 2.352156 3.801686 2.424520 4.344895 4.851518 1.390689 2.804058 4.955275 2.426797 0.000000 8.482937 6.406943 3.986352 2.342109 8.052466 3.840464 4.676841 2.467594 1.405704 4.609503 5.933679 2.822148 6.917537 5.820902 0.000000 2.694742 2.691063 7.500577 6.044787 1.361045 4.317196 2.811084 5.084647 5.865214 2.432727 2.435287 5.508737 1.404056 1.412689 6.886739 0.000000 7.595605 6.806324 1.723915 4.122066 7.723531 3.800342 4.484216 2.414509 2.750076 4.822589 5.327565 1.395820 6.306239 5.884167 2.406547 6.563987 0.000000 8.571932 6.947453 2.694714 3.623385 8.333519 4.334346 5.097506 2.832316 2.408835 5.167731 6.171634 2.449275 7.132066 6.282428 1.392052 7.196439 1.400527 0.000000 5.140707 6.133652 5.281445 3.825560 6.181305 1.113263 2.169800 2.147138 3.330624 3.449865 2.612836 2.742681 4.007202 4.593776 4.527864 4.830451 4.082992 4.827248 0.000000 5.809682 5.433489 6.097434 2.513550 6.113746 1.116595 2.148280 2.163526 2.653606 2.871923 3.185555 3.426336 4.383893 4.159688 4.049242 4.790853 4.562821 4.832506 1.762205 0.000000 5.605753 2.852201 6.049049 2.820486 4.504438 2.734838 2.174772 2.845510 2.888784 1.093616 3.423651 3.809955 3.890512 2.153034 3.879844 3.421844 4.578615 4.628944 3.814358 2.874034 0.000000 2.841687 5.603078 6.348045 5.610271 4.600820 2.739026 2.171939 3.887975 5.160207 3.426543 1.091428 4.134057 2.153920 3.895429 6.331875 3.418057 5.502458 6.473296 2.362261 3.420215 4.334025 0.000000 5.735782 6.368783 2.837784 4.601039 6.517973 2.743861 3.223847 2.165536 3.408502 4.066937 3.614403 1.091348 4.673683 5.029388 3.913309 5.300750 2.163406 3.433085 2.626349 3.790001 4.319083 3.548444 0.000000 9.381936 6.810569 4.866538 2.535395 8.731044 4.696257 5.507302 3.442869 2.160824 5.273185 6.827592 3.911290 7.765498 6.441249 1.089580 7.616065 3.408992 2.172305 5.439975 4.712891 4.394875 7.280226 5.002554 0.000000 9.537031 7.714990 2.842112 4.501823 9.203777 5.425439 6.153418 3.923351 3.406323 6.144933 7.208084 3.432581 8.118052 7.189778 2.161458 8.125673 2.168073 1.091190 5.895117 5.905064 5.558717 7.511306 4.325153 2.518951 0.000000 7.138632 5.325670 6.330447 0.997194 6.775789 2.448843 3.236413 2.522371 1.973658 3.233797 4.545488 3.907010 5.543706 4.530375 3.207548 5.554939 4.625052 4.374633 3.333609 1.747482 2.613500 5.007904 4.647464 3.521221 5.333075 0.000000 2.533619 3.842921 8.992542 8.014928 0.997224 6.180935 4.690353 6.982895 7.821275 4.400052 3.949053 7.253050 2.564488 3.223889 8.797223 1.974893 8.277921 9.003711 6.536982 6.664953 5.347845 4.668164 6.883155 9.534097 9.885312 7.504498 0.000000 0.4345583 0.1627352 0.1429891 -9.99681 -9.97866 -9.97503 -9.97268 -9.95705 -9.93656 -9.93599 -9.93050 -9.93010 -9.92651 -9.91992 -9.91876 -9.91394 -9.22009 -9.19561 -9.18491 -7.04516 -7.03197 -7.03151 -7.02126 -7.01017 -7.00754 -7.00640 -6.99672 -6.99631 -1.01068 -0.99372 -0.85643 -0.83694 -0.83072 -0.79258 -0.77302 -0.73590 -0.69713 -0.68299 -0.66922 -0.64862 -0.59317 -0.57378 -0.56018 -0.54948 -0.52547 -0.51086 -0.48075 -0.45825 -0.45163 -0.43593 -0.42942 -0.41506 -0.41266 -0.40646 -0.39643 -0.38345 -0.38151 -0.36497 -0.36001 -0.34790 -0.34575 -0.34232 -0.33893 -0.32765 -0.32398 -0.31261 -0.30643 -0.29141 -0.27529 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5.87495 5.87558 5.88908 5.90094 5.90845 5.90925 5.91003 8.83016 8.86268 8.89450 22.22401 22.33423 22.50741 22.54335 22.54709 22.57503 22.62617 22.63821 22.67325 22.68969 22.69641 22.77744 22.79169 41.50189 41.52560 217.74346 217.78001 217.82052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73885 -100.71451 -100.70360 -18.81630 -18.80422 -9.99681 -9.97866 -9.97503 -9.97268 -9.95705 -9.93656 -9.93599 -9.93050 -9.93010 -9.92651 -9.91992 -9.91876 -9.91394 -9.22009 -9.19561 -9.18491 -7.04516 -7.03197 -7.03151 -7.02126 -7.01017 -7.00754 -7.00640 -6.99672 -6.99631 -1.01068 -0.99372 -0.85643 -0.83694 -0.83072 -0.79258 -0.77302 -0.73590 -0.69713 -0.68299 -0.66922 -0.64862 -0.59317 -0.57378 -0.56018 -0.54948 -0.52547 -0.51086 -0.48075 -0.45825 -0.45163 -0.43593 -0.42942 -0.41506 -0.41266 -0.40646 -0.39643 -0.38345 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74381 1.22404 0.97445 1.00970 1.08685 0.93154 1.79613 1.79119 1.80167 0.22739 0.22788 0.22727 0.84433 0.78068 0.91125 0.79406 0.69678 0.92871 0.74382 1.22404 0.97450 1.00950 1.09281 0.91590 1.80223 1.79417 1.79245 0.22682 0.22765 0.22786 0.92306 0.81878 0.79596 0.90385 0.75203 0.72680 0.74381 1.22406 0.97424 1.01004 1.08552 0.92505 1.80023 1.78970 1.79925 0.22741 0.22786 0.22760 0.89275 0.76324 0.87917 0.89956 0.66546 0.88496 1.13226 0.85945 0.94611 0.89578 1.16445 1.12893 1.17679 0.36659 0.35484 0.37859 1.13226 0.85947 0.94795 0.88689 1.05543 1.18238 1.23612 0.27259 0.37018 0.44619 1.17418 0.81411 0.71443 0.76789 0.87887 0.92831 0.89940 0.08087 0.37212 0.16537 1.17434 0.81400 0.75570 0.34273 0.87583 0.87818 0.85354 -0.06974 -0.23766 -0.08855 1.17428 0.81397 0.74791 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0.15942 1.0346 0.6955 -2.9076 3.1636 -126.1565 -126.0113 -123.0467 9.9191 -3.0840 -0.5896 -1.0850 -0.9398 2.0248 9.9191 -3.0840 -0.5896 -3.5912 -51.7329 -66.9315 1.9096 -5.1762 -4.9958 -27.8054 -25.1033 -21.4609 22.4944 -6291.9054 -1972.8225 -1072.5593 147.7240 94.8018 -179.0885 83.4210 175.5227 95.4707 -1414.0973 -1313.5766 -477.0092 18.4967 61.9655 -40.6614 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 0 294.4968999999998 AuxInfo=1/0/N:18,15,6,10,11,12,7,8,17,14,13,9,16,3,2,1,4,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s8;s7;s7;s8;s1s11;s2s10;s9;s5s13s14;s3s12;s15s17;s6;s6;s10;s11;s12;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548742 0.000000 10.556259 8.147940 0.000000 5.780097 5.715337 6.026274 0.000000 3.064240 2.985933 10.083873 6.066949 0.000000 5.368758 5.343113 5.342845 2.963156 5.786865 0.000000 4.131201 4.114317 6.438918 3.063453 4.255378 1.532789 0.000000 6.542817 5.608753 4.120082 2.479962 6.594884 1.524465 2.577553 0.000000 6.672544 5.796462 4.623931 1.404103 6.698975 2.566236 3.161937 1.425590 0.000000 4.623777 2.784006 6.398876 3.584809 3.714994 2.566436 1.420213 3.072779 3.540604 0.000000 2.811384 4.623762 7.776425 3.616241 3.760764 2.562517 1.417843 3.777680 4.146946 2.442465 0.000000 7.799862 6.237647 2.793535 3.746176 7.639306 2.556700 3.709412 1.415637 2.439441 3.948768 5.003150 0.000000 1.832047 4.081757 8.846086 4.481687 2.474645 3.846258 2.437027 4.936937 5.162706 2.791927 1.403917 6.138345 0.000000 4.091908 1.806792 7.682639 4.465116 2.420305 3.857560 2.452426 4.435164 4.703237 1.403209 2.816974 5.330960 2.413590 0.000000 7.995324 6.582123 4.109051 2.396034 7.812012 3.866498 4.512459 2.469364 1.412141 4.666925 5.538418 2.823896 6.483224 5.772201 0.000000 2.779263 2.780929 8.854179 4.890900 1.384646 4.403076 2.871341 5.253827 5.442970 2.465020 2.477962 6.325527 1.416988 1.419732 6.629834 0.000000 8.942551 6.958579 1.826441 4.199949 8.615920 3.846452 4.896156 2.445346 2.797526 4.967556 6.190529 1.406643 7.268508 6.278162 2.424290 7.355608 0.000000 9.050969 7.135410 2.799946 3.699777 8.715332 4.379481 5.244793 2.856318 2.447463 5.291919 6.436712 2.458227 7.439477 6.492336 1.410172 7.511016 1.408287 0.000000 5.855456 5.612726 5.208440 4.042358 6.197586 1.106466 2.160273 2.148257 3.457898 2.969167 3.143070 2.605056 4.354358 4.239603 4.617251 4.845251 4.008754 4.847431 0.000000 5.262703 6.226462 5.932853 3.026474 6.246428 1.108822 2.158726 2.165770 2.905295 3.453422 2.625852 3.223135 4.024437 4.608159 4.207539 4.878658 4.420643 4.835999 1.770446 0.000000 5.718020 2.904763 5.537355 3.779475 4.582336 2.773442 2.183060 2.810836 3.359834 1.094440 3.437602 3.356040 3.886292 2.162945 4.256777 3.448326 4.237900 4.645636 3.030035 3.820156 0.000000 2.936411 5.718276 8.104140 3.854894 4.640371 2.780880 2.189186 4.079378 4.446919 3.443197 1.094739 5.313235 2.167914 3.911496 5.848492 3.459344 6.517677 6.764341 3.335300 2.390960 4.355589 0.000000 8.011821 6.454570 2.913128 4.649181 7.865539 2.764939 3.951637 2.178618 3.437151 4.196803 5.224846 1.094961 6.363060 5.566073 3.918762 6.556326 2.172509 3.444800 2.348438 3.453344 3.604654 5.510688 0.000000 8.304524 7.006851 4.984027 2.584153 8.122005 4.727083 5.195691 3.448972 2.162452 5.316993 6.071131 3.917202 6.903726 6.265192 1.093573 7.031458 3.426054 2.184416 5.576389 4.964920 4.992854 6.364113 5.012130 0.000000 10.063509 7.920161 2.935456 4.575224 9.631893 5.472776 6.311322 3.949789 3.441480 6.281225 7.495217 3.447988 8.459836 7.424023 2.180371 8.474513 2.180169 1.093495 5.918469 5.904551 5.581570 7.826085 4.344741 2.529501 0.000000 4.818829 5.169396 6.486511 0.993436 5.222218 2.514904 2.260967 2.560721 1.989329 2.932922 2.642822 3.953631 3.501268 3.732478 3.228708 4.008750 4.682179 4.421009 3.611077 2.583125 3.382069 2.947011 4.695082 3.537013 5.373673 0.000000 2.467079 3.980489 10.815796 6.467452 0.994907 6.226714 4.714291 7.149752 7.228477 4.428273 3.932677 8.272368 2.534780 3.254571 8.397525 1.965130 9.295299 9.373819 6.659342 6.533975 5.382217 4.636168 8.496498 8.670714 10.311748 5.579002 0.000000 0.5602363 0.1373236 0.1227428 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= 207 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9591 NPrTT= 47373 LenC2= 8029 LenP2D= 25497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 204 204 205 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2029.96751365378 -2030.02357372886 -0.056060075083 -2030.24897713044 -0.225403401578 -2030.24974681195 -0.000769681516 -2030.28883874084 -0.039091928890 -2030.29006317450 -0.001224433654 -2030.29018342263 -0.000120248137 -2030.29020076421 -0.000017341576 -2030.29020267658 -0.000001912368 -2030.29016909328 0.000033583296 -2030.29016950676 -0.000000413474 -2030.29016929626 0.000000210497 -2030.29016966026 -0.000000364003 -2030.29016967530 -0.000000015034 -2030.29016967568 -0.000000000387 -2030.29016967574 -0.000000000059 -2030.29016967577 -0.000000000023 -2030.29016968 17 2.024371545626e+03 -7.945800072783e+03 2.316015820124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.07058856e-01 2.73647518e-01 -1.14395105e+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 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.032665604 0.039724018 -0.010694677 0.013215345 -0.031742279 0.033949190 -0.018358714 0.039950913 0.020694359 0.015216636 -0.021329978 -0.014823545 0.026050426 0.008926901 0.009733351 -0.002976664 0.000608128 -0.014066128 0.000475816 0.001305595 -0.004811412 -0.005113346 -0.003743071 -0.001756004 -0.006437942 0.003735156 0.005000781 -0.006373922 -0.003345325 -0.001327889 -0.002002012 0.002008803 -0.003259580 0.000515601 0.002090155 -0.000574880 -0.024731656 -0.029584398 0.008387638 -0.010818816 0.023178284 -0.025745333 0.000081049 -0.002225089 -0.000091797 -0.007858875 -0.004196753 -0.001935745 0.010267152 -0.019386696 -0.010506048 -0.006183382 -0.001571079 0.005060791 0.002742220 -0.003002751 0.003790741 0.000509441 0.003647448 -0.000895789 0.000134924 -0.000727279 0.001009674 -0.000974247 0.000878676 -0.001814412 0.000545292 0.002251383 -0.000478015 -0.000416207 -0.002216944 -0.000109418 -0.001435992 0.000551791 0.001216330 -0.005152558 -0.002837930 0.004105410 -0.003585175 -0.002947679 -0.000057591 0.039950913 0.012865719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2030.31430044953 -2030.31431856448 -0.000018114948 -2030.31431792114 0.000000643331 -2030.31431879477 -0.000000873623 -2030.31431879881 -0.000000004044 -2030.31431880708 -0.000000008272 -2030.31431880728 -0.000000000197 -2030.31431880732 -0.000000000042 -2030.31431880730 0.000000000028 -2030.31431881 9 2.023308527805e+03 -7.878987690862e+03 2.283025573778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743292 -100.719191 -100.703428 -18.825637 -18.798809 -10.015161 -9.999388 -9.992319 -9.979956 -9.968151 -9.955189 -9.950168 -9.943280 -9.939406 -9.938624 -9.928743 -9.927159 -9.920369 -9.222061 -9.197984 -9.182430 -7.047659 -7.034406 -7.033637 -7.024252 -7.009981 -7.009159 -7.008212 -6.994381 -6.994189 -1.011284 -0.978593 -0.845668 -0.817681 -0.814268 -0.785867 -0.766166 -0.736928 -0.703498 -0.694511 -0.673737 -0.650159 -0.593608 -0.576006 -0.565600 -0.550807 -0.532250 -0.505367 -0.478168 -0.461185 -0.451762 -0.432360 -0.428278 -0.415989 -0.413757 -0.409442 -0.392695 -0.390692 -0.380648 -0.364957 -0.361974 -0.351033 -0.338968 -0.338037 -0.337035 -0.332734 -0.325221 -0.311866 -0.309489 -0.294138 -0.279932 -0.270427 -0.269960 -0.247329 -0.242758 -0.226327 -0.203969 -0.078178 -0.068808 -0.067735 -0.053748 -0.042981 -0.016699 -0.013613 0.028336 0.035527 0.058370 0.076500 0.091793 0.095170 0.103636 0.121131 0.127528 0.135628 0.143487 0.149363 0.154571 0.157826 0.168762 0.177398 0.197914 0.210536 0.221529 0.231034 0.235242 0.247641 0.260817 0.268784 0.271266 0.287989 0.302426 0.310128 0.312758 0.321156 0.324391 0.338484 0.342363 0.343521 0.350415 0.353664 0.360389 0.363968 0.370166 0.376297 0.383959 0.387704 0.398497 0.398839 0.405101 0.413630 0.426662 0.447570 0.462893 0.463294 0.484184 0.487909 0.496339 0.510744 0.512572 0.521694 0.528972 0.540067 0.560463 0.594830 0.600592 0.611046 0.621429 0.630335 0.640161 0.645011 0.651408 0.664151 0.679357 0.691460 0.714495 0.717460 0.727533 0.738748 0.752835 0.759265 0.772992 0.793783 0.806042 0.826834 0.828923 0.877099 0.889416 0.892835 0.915360 0.937963 0.954740 0.962500 0.974770 1.002341 1.014460 1.021609 1.044495 1.061062 1.089829 1.102232 1.117598 1.145654 1.149160 1.178040 1.179517 1.298063 1.311554 1.363673 1.387256 1.415927 1.710317 1.730682 5.838992 5.864116 5.872313 5.875447 5.886019 5.897486 5.902246 5.906515 5.910076 8.765440 8.811696 8.835754 22.225588 22.321418 22.502419 22.521056 22.525082 22.569114 22.611098 22.634472 22.651879 22.668540 22.685074 22.749658 22.764298 41.491237 41.527354 217.662540 217.714277 217.745884 137.016900 137.016887 137.016903 29.116340 29.116454 15.955405 15.955292 15.955335 15.955817 15.956405 15.955292 15.953825 15.953497 15.955916 15.954898 15.954061 15.955065 15.954331 21.398459 21.398418 21.398116 20.479773 20.496881 20.498542 20.478716 20.497887 20.498571 20.479105 20.497636 20.497494 2.562815 2.563591 1.942755 2.469663 1.892904 2.253418 2.374884 1.915868 1.800099 2.098081 2.076307 1.700632 1.777629 1.697093 1.555572 1.871442 1.641781 1.483101 1.470955 1.314576 1.632296 1.752805 1.759446 1.789035 1.325815 1.317112 1.311481 1.270415 1.572782 1.784029 1.551889 1.723288 1.818640 2.012472 1.823818 1.683201 1.765318 2.384947 2.016999 1.969584 2.449585 2.166220 2.317886 1.620335 1.345740 1.853179 1.854562 1.556554 1.696481 2.631417 1.582592 1.722861 2.659374 2.732577 1.777608 1.600473 1.869837 1.670207 1.303279 1.524420 1.484510 1.429687 1.582786 1.555547 1.996687 1.564647 1.508808 1.473791 1.446640 1.229654 1.369021 1.179060 1.451510 1.649085 1.299057 1.367912 1.488749 1.314434 1.462599 1.547850 1.628991 1.582846 1.962597 1.881528 1.621979 1.719735 1.639217 1.644329 2.136469 2.086110 2.200343 2.012403 1.903857 2.174046 1.682265 2.019342 1.757413 1.907645 1.959966 2.261987 1.985113 1.931683 1.948799 2.187572 2.189431 2.205630 2.430364 2.309882 2.202431 2.481652 2.503468 1.900390 3.043498 2.543106 2.886860 2.296344 3.013336 2.893961 2.818717 2.919854 2.870639 2.840636 3.164749 3.183599 2.740472 2.524727 2.726025 2.736163 2.520473 2.747639 2.705611 2.574962 2.783166 2.476924 2.930562 2.668482 2.841100 2.828096 2.775152 3.051256 2.869212 2.956375 2.945132 3.117631 2.903921 3.007159 2.924543 2.819976 3.309105 3.055219 3.153295 3.722029 3.114539 2.901265 3.113937 2.790535 2.862327 2.820165 3.040317 2.970754 5.046220 5.154463 16.515943 16.516494 16.574965 16.519369 16.515087 16.569971 16.521907 16.517504 16.577619 34.847836 34.863723 34.891308 57.408013 57.404450 57.409573 57.411444 57.407897 57.407517 57.396841 57.400244 57.393764 57.399391 57.390681 57.383688 57.384174 105.845704 105.843877 561.902516 561.927552 561.987086 2.023308527805D+03 PT4705.500S 2018-02-23T03:40:16.000+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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H 0.002285 0.047779 -0.019889 -0.403803 -0.389448 -0.795554 0.701642 0.426296 0.066630 -0.378673 -0.533698 -0.341464 -0.315695 -0.318950 -0.337910 0.483497 -0.175314 -0.196469 0.259794 0.193772 0.271067 0.258030 0.261005 0.261522 0.256092 0.347931 0.369524 0.00000 -10.01516 -9.99939 -9.99232 -9.97996 -9.96815 -9.95519 -9.95017 -9.94328 -9.93941 -9.93862 -9.92874 -9.92716 -9.92037 -9.22206 -9.19798 -9.18243 -7.04766 -7.03441 -7.03364 -7.02425 -7.00998 -7.00916 -7.00821 -6.99438 -6.99419 -1.01128 -0.97859 -0.84567 -0.81768 -0.81427 -0.78587 -0.76617 -0.73693 -0.70350 -0.69451 -0.67374 -0.65016 -0.59361 -0.57601 -0.56560 -0.55081 -0.53225 -0.50537 -0.47817 -0.46118 -0.45176 -0.43236 -0.42828 -0.41599 -0.41376 -0.40944 -0.39270 -0.39069 -0.38065 -0.36496 -0.36197 -0.35103 -0.33897 -0.33804 -0.33704 -0.33273 -0.32522 -0.31187 -0.30949 -0.29414 -0.27993 -0.27043 -0.26996 -0.24733 -0.24276 -0.22633 -0.20397 -0.07818 -0.06881 -0.06774 -0.05375 -0.04298 -0.01670 -0.01361 0.02834 0.03553 0.05837 0.07650 0.09179 0.09517 0.10364 0.12113 0.12753 0.13563 0.14349 0.14936 0.15457 0.15783 0.16876 0.17740 0.19791 0.21054 0.22153 0.23103 0.23524 0.24764 0.26082 0.26878 0.27127 0.28799 0.30243 0.31013 0.31276 0.32116 0.32439 0.33848 0.34236 0.34352 0.35042 0.35366 0.36039 0.36397 0.37017 0.37630 0.38396 0.38770 0.39850 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0.21302 0.03082 0.51913 -0.04408 -0.13413 -0.04567 0.62272 -0.04782 -1.12294 -0.71712 -0.30908 0.51077 -0.20057 0.83827 0.59817 0.31756 0.40296 0.45687 -0.27316 -0.48386 -0.22794 0.76750 0.25671 0.70508 0.04198 0.45846 -0.12332 0.03246 0.14669 0.02104 -0.09790 -0.00675 -0.16967 -0.07494 0.43931 -0.10085 -0.00044 -0.00220 -0.00704 -0.00520 -0.18596 0.01518 -0.05660 0.00668 -0.00610 -0.19020 0.03224 0.01903 -0.00944 -0.00663 0.00618 -0.00190 0.06139 -0.00773 0.04021 0.00609 0.00215 0.02890 -0.01227 -0.02120 0.00187 -0.00153 -0.00028 -0.03846 0.00659 0.00590 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97487 1.01002 1.08909 0.93623 1.79102 1.80285 1.79333 0.22811 0.22772 0.22807 0.77491 0.92027 0.80267 0.73383 0.97501 0.78808 0.74384 1.22400 0.97487 1.00987 1.09455 0.92206 1.80330 1.80201 1.78188 0.22693 0.22770 0.22893 0.93417 0.91036 0.65815 0.94068 0.95629 0.55477 0.74383 1.22403 0.97456 1.01039 1.08719 0.92883 1.79145 1.79815 1.79797 0.22834 0.22769 0.22814 0.77785 0.86447 0.85755 0.75576 0.87798 0.89141 1.13229 0.85944 0.94691 0.90049 1.02360 1.18875 1.24580 0.23589 0.40449 0.47574 1.13231 0.85941 0.95207 0.89386 0.99013 1.29134 1.17403 0.22129 0.50039 0.36444 1.17421 0.81411 0.71620 0.73467 0.85418 0.91697 0.92503 0.08232 0.22831 0.25908 1.17438 0.81398 0.74909 0.41516 0.89222 0.79077 0.90416 -0.09601 0.23089 -0.33292 1.17433 0.81401 0.74707 0.38195 0.87735 0.89012 0.83329 -0.00621 -0.25002 0.14910 1.17443 0.81388 0.76913 0.36168 0.83016 0.90174 0.80279 0.04912 0.04496 0.14539 1.17435 0.81396 0.74921 0.54820 0.91593 0.77938 0.92988 0.08231 0.19688 0.14671 1.17434 0.81402 0.74723 0.54299 0.88902 0.79210 0.94904 0.11990 0.22700 0.22152 1.17436 0.81402 0.74972 0.54599 0.87140 0.94140 0.81047 0.06271 0.22597 0.18668 1.17442 0.81395 0.73526 0.70246 0.84250 0.88201 0.83000 0.07984 0.26751 -0.07787 1.17442 0.81394 0.73786 0.71507 0.93769 0.85236 0.76800 0.05977 0.25207 -0.05487 1.17434 0.81409 0.75066 0.54716 0.87475 0.94447 0.80926 0.06293 0.16583 0.19241 1.17437 0.81394 0.76858 0.28173 0.80554 0.83432 0.91404 -0.01403 0.17087 -0.19866 1.17447 0.81401 0.74485 0.65442 0.81361 0.90212 0.82634 0.04122 -0.03169 0.18051 1.17439 0.81410 0.75328 0.53304 0.90417 0.90092 0.80939 0.15620 -0.03181 0.19553 0.50920 0.24135 0.50889 0.24525 0.50809 0.21151 0.51004 0.21679 0.51206 0.22754 0.50992 0.23185 0.51116 0.23053 0.47676 0.15204 0.47241 0.15826 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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.043927 0.005635 -0.065601 -0.413396 -0.379269 -0.705091 0.458291 0.389006 0.106700 -0.336818 -0.477147 -0.382729 -0.250080 -0.256291 -0.335880 0.449308 -0.119842 -0.209214 0.249453 0.245861 0.280398 0.273169 0.260396 0.258224 0.258304 0.371206 0.369333 0.00000 6.45540851e-01 4.21814805e-01 -1.03637649e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6408 1.0721 -2.6342 3.2834 -130.4091 -124.3426 -129.0424 3.2638 -5.5479 -3.5966 -2.4778 3.5888 -1.1110 3.2638 -5.5479 -3.5966 82.1188 20.9660 -51.9142 -23.7732 -35.9784 -48.8814 -9.8506 12.4265 -6.6726 14.2328 -7947.3813 -710.1091 -1748.6159 170.6494 357.0848 66.3917 -54.2259 455.2076 -57.1495 -1416.4007 -1760.4205 -436.6090 -33.4205 136.2343 15.0884 0 -2030.3143188 4.642E-9 3.907E-5 -1.8421472,2.6681659,-0.8260187,2.4265623,-4.1247449,-2.6739606 C01 [X(C13H9Cl3O2)] 0.6455409 0.4218148 -1.0363765 @ 0.000014114 0.000004281 -0.000003557 -0.000004694 -0.000001276 0.000020384 -0.000001307 0.000009110 -0.000003180 -0.000001444 0.000016874 -0.000066144 0.000109573 -0.000030712 0.000063126 -0.000072738 -0.000063800 -0.000007139 0.000003092 0.000017316 0.000140507 0.000000145 0.000093765 -0.000042881 -0.000011220 -0.000057570 0.000033710 -0.000059542 -0.000008976 -0.000057038 0.000023587 0.000001338 -0.000034268 0.000045065 -0.000020231 0.000004218 -0.000017725 -0.000004861 -0.000025267 0.000077232 -0.000015435 -0.000050252 0.000020299 0.000029193 0.000003213 -0.000163724 0.000039984 0.000028803 -0.000020754 -0.000023381 -0.000004378 0.000004927 0.000011178 0.000000344 0.000015646 0.000000318 0.000001041 0.000019566 -0.000010136 -0.000007549 0.000009892 0.000013329 0.000001752 0.000000335 -0.000004390 0.000006951 -0.000008548 0.000004205 -0.000015278 -0.000008773 -0.000004398 0.000003394 -0.000007264 -0.000006175 -0.000009758 0.000034836 0.000005967 0.000031363 -0.000000573 0.000004482 -0.000012118 294.4968999999998 AuxInfo=1/0/N:18,15,6,10,11,12,7,8,17,14,13,9,16,3,2,1,4,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s8;s7;s7;s8;s1s11;s2s10;s9;s5s13s14;s3s12;s15s17;s6;s6;s10;s11;s12;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000257463 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.4968999999998 0 1 AuxInfo=1/0/N:18,15,6,10,11,12,7,8,17,14,13,9,16,3,2,1,4,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s8;s7;s7;s8;s1s11;s2s10;s9;s5s13s14;s3s12;s15s17;s6;s6;s10;s11;s12;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17495.inp" -scrdir="/scratch/" chk=000257463-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 000257463 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000047 0.094404 0.029491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.000508e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.3392358123 222 504 222 77 77 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 27 27 27 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 0 294.4968999999998 AuxInfo=1/0/N:18,15,6,10,11,12,7,8,17,14,13,9,16,3,2,1,4,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s8;s7;s7;s8;s1s11;s2s10;s9;s5s13s14;s3s12;s15s17;s6;s6;s10;s11;s12;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548742 0.000000 10.556260 8.147941 0.000000 5.780097 5.715336 6.026275 0.000000 3.064241 2.985933 10.083874 6.066949 0.000000 5.368758 5.343113 5.342844 2.963156 5.786865 0.000000 4.131201 4.114317 6.438918 3.063453 4.255379 1.532789 0.000000 6.542817 5.608753 4.120082 2.479962 6.594885 1.524465 2.577553 0.000000 6.672544 5.796462 4.623932 1.404102 6.698975 2.566235 3.161936 1.425590 0.000000 4.623777 2.784006 6.398876 3.584809 3.714994 2.566436 1.420213 3.072779 3.540603 0.000000 2.811384 4.623763 7.776425 3.616241 3.760765 2.562517 1.417844 3.777680 4.146946 2.442466 0.000000 7.799862 6.237647 2.793536 3.746176 7.639306 2.556700 3.709412 1.415636 2.439441 3.948767 5.003151 0.000000 1.832047 4.081757 8.846086 4.481687 2.474645 3.846258 2.437027 4.936938 5.162706 2.791927 1.403917 6.138345 0.000000 4.091908 1.806791 7.682639 4.465115 2.420306 3.857559 2.452426 4.435164 4.703237 1.403209 2.816974 5.330960 2.413591 0.000000 7.995324 6.582122 4.109052 2.396034 7.812013 3.866498 4.512459 2.469364 1.412141 4.666925 5.538418 2.823895 6.483224 5.772200 0.000000 2.779263 2.780930 8.854180 4.890900 1.384646 4.403076 2.871342 5.253828 5.442970 2.465021 2.477963 6.325528 1.416988 1.419733 6.629834 0.000000 8.942552 6.958579 1.826441 4.199949 8.615921 3.846452 4.896156 2.445346 2.797527 4.967556 6.190530 1.406643 7.268509 6.278162 2.424290 7.355609 0.000000 9.050969 7.135409 2.799946 3.699777 8.715333 4.379481 5.244793 2.856317 2.447464 5.291919 6.436712 2.458226 7.439477 6.492335 1.410172 7.511017 1.408288 0.000000 5.855456 5.612726 5.208440 4.042357 6.197586 1.106466 2.160273 2.148257 3.457897 2.969167 3.143070 2.605056 4.354358 4.239603 4.617251 4.845251 4.008754 4.847431 0.000000 5.262703 6.226461 5.932854 3.026473 6.246428 1.108823 2.158725 2.165771 2.905295 3.453422 2.625852 3.223135 4.024437 4.608159 4.207539 4.878657 4.420644 4.835999 1.770445 0.000000 5.718020 2.904763 5.537355 3.779474 4.582336 2.773442 2.183060 2.810836 3.359834 1.094439 3.437602 3.356040 3.886292 2.162944 4.256776 3.448327 4.237900 4.645636 3.030035 3.820155 0.000000 2.936411 5.718276 8.104140 3.854894 4.640371 2.780881 2.189186 4.079379 4.446919 3.443197 1.094738 5.313235 2.167913 3.911496 5.848492 3.459343 6.517678 6.764341 3.335300 2.390960 4.355589 0.000000 8.011822 6.454570 2.913128 4.649181 7.865540 2.764939 3.951637 2.178618 3.437152 4.196803 5.224846 1.094962 6.363060 5.566073 3.918762 6.556326 2.172509 3.444800 2.348438 3.453345 3.604654 5.510689 0.000000 8.304523 7.006851 4.984028 2.584153 8.122005 4.727083 5.195691 3.448972 2.162453 5.316993 6.071131 3.917202 6.903726 6.265192 1.093573 7.031459 3.426055 2.184416 5.576389 4.964920 4.992854 6.364113 5.012130 0.000000 10.063509 7.920161 2.935456 4.575224 9.631894 5.472776 6.311322 3.949788 3.441481 6.281225 7.495217 3.447988 8.459836 7.424023 2.180371 8.474513 2.180169 1.093495 5.918469 5.904551 5.581570 7.826085 4.344741 2.529501 0.000000 4.818829 5.169396 6.486511 0.993436 5.222218 2.514904 2.260967 2.560721 1.989328 2.932921 2.642822 3.953630 3.501268 3.732477 3.228708 4.008750 4.682180 4.421009 3.611077 2.583125 3.382068 2.947012 4.695082 3.537013 5.373673 0.000000 2.467079 3.980489 10.815796 6.467452 0.994907 6.226714 4.714292 7.149752 7.228477 4.428273 3.932677 8.272368 2.534780 3.254572 8.397525 1.965130 9.295300 9.373819 6.659342 6.533975 5.382217 4.636168 8.496498 8.670714 10.311749 5.579002 0.000000 C13H9Cl3O2 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 0 294.4968999999998 AuxInfo=1/0/N:18,15,6,10,11,12,7,8,17,14,13,9,16,3,2,1,4,5/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s8;s7;s7;s8;s1s11;s2s10;s9;s5s13s14;s3s12;s15s17;s6;s6;s10;s11;s12;s15;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5602363 0.1373235 0.1227428 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= 9591 NPrTT= 47373 LenC2= 8029 LenP2D= 25497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 207 207 207 207 207 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2030.02808488963 -2030.05737871326 -0.029293823623 -2030.26584089353 -0.208462180278 -2030.26990954962 -0.004068656088 -2030.31284434548 -0.042934795862 -2030.31398848129 -0.001144135804 -2030.31418216682 -0.000193685530 -2030.31420650105 -0.000024334237 -2030.31420879229 -0.000002291235 -2030.31429864842 -0.000089856134 -2030.31429877746 -0.000000129035 -2030.31429865320 0.000000124257 -2030.31429909803 -0.000000444832 -2030.31429911261 -0.000000014576 -2030.31429911310 -0.000000000487 -2030.31429911318 -0.000000000085 -2030.31429911324 -0.000000000055 -2030.31429911 17 2.023308457315e+03 -7.878987486659e+03 2.283025494418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 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= 24753 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920842. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.33D-14 1.19D-09 XBig12= 4.73D+02 1.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.33D-14 1.19D-09 XBig12= 9.20D+01 1.31D+00. 81 vectors produced by pass 2 Test12= 1.33D-14 1.19D-09 XBig12= 5.75D-01 1.48D-01. 81 vectors produced by pass 3 Test12= 1.33D-14 1.19D-09 XBig12= 9.60D-04 2.67D-03. 74 vectors produced by pass 4 Test12= 1.33D-14 1.19D-09 XBig12= 2.16D-07 4.43D-05. 18 vectors produced by pass 5 Test12= 1.33D-14 1.19D-09 XBig12= 2.04D-11 7.93D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.19D-09 XBig12= 5.97D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.549 -25.333 156.772 10.841 3.681 123.381 435.970 -63.509 311.524 37.711 8.457 244.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1722.100S 2018-02-23T03:47:35.000+01:00 -100.74329 -100.71918 -100.70343 -18.82564 -18.79882 -10.01516 -9.99939 -9.99232 -9.97996 -9.96816 -9.95519 -9.95017 -9.94328 -9.93941 -9.93863 -9.92875 -9.92716 -9.92037 -9.22206 -9.19798 -9.18243 -7.04766 -7.03440 -7.03363 -7.02425 -7.00998 -7.00915 -7.00821 -6.99439 -6.99420 -1.01129 -0.97860 -0.84567 -0.81768 -0.81427 -0.78587 -0.76617 -0.73693 -0.70350 -0.69451 -0.67374 -0.65016 -0.59361 -0.57601 -0.56560 -0.55081 -0.53225 -0.50537 -0.47817 -0.46119 -0.45176 -0.43236 -0.42828 -0.41599 -0.41376 -0.40944 -0.39269 -0.39069 -0.38065 -0.36496 -0.36198 -0.35103 -0.33897 -0.33804 -0.33704 -0.33274 -0.32522 -0.31187 -0.30949 -0.29414 -0.27991 -0.27043 -0.26996 -0.24733 -0.24276 -0.22633 -0.20397 -0.07818 -0.06881 -0.06773 -0.05375 -0.04298 -0.01670 -0.01361 0.02833 0.03551 0.05837 0.07650 0.09179 0.09518 0.10363 0.12112 0.12753 0.13563 0.14349 0.14935 0.15457 0.15782 0.16875 0.17739 0.19790 0.21051 0.22150 0.23099 0.23523 0.24763 0.26084 0.26877 0.27123 0.28797 0.30240 0.31014 0.31273 0.32114 0.32438 0.33846 0.34238 0.34350 0.35041 0.35366 0.36038 0.36397 0.37019 0.37627 0.38397 0.38768 0.39846 0.39883 0.40510 0.41360 0.42665 0.44757 0.46288 0.46329 0.48418 0.48791 0.49633 0.51074 0.51255 0.52168 0.52898 0.54008 0.56046 0.59484 0.60059 0.61102 0.62141 0.63034 0.64017 0.64503 0.65143 0.66421 0.67936 0.69147 0.71449 0.71747 0.72752 0.73874 0.75283 0.75927 0.77296 0.79378 0.80605 0.82683 0.82894 0.87706 0.88942 0.89282 0.91533 0.93797 0.95473 0.96250 0.97476 1.00235 1.01444 1.02159 1.04448 1.06106 1.08982 1.10224 1.11759 1.14562 1.14914 1.17803 1.17950 1.29805 1.31156 1.36366 1.38725 1.41592 1.71034 1.73068 5.83896 5.86412 5.87229 5.87547 5.88604 5.89752 5.90231 5.90653 5.91010 8.76544 8.81171 8.83576 22.22559 22.32141 22.50242 22.52105 22.52508 22.56911 22.61110 22.63447 22.65188 22.66854 22.68507 22.74965 22.76429 41.49123 41.52735 217.66254 217.71428 217.74589 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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.043871 0.005682 -0.065574 -0.413367 -0.379276 -0.705163 0.458374 0.389057 0.106597 -0.337020 -0.476997 -0.382605 -0.250210 -0.256392 -0.335913 0.449369 -0.119909 -0.209141 0.249451 0.245880 0.280452 0.273146 0.260360 0.258217 0.258293 0.371219 0.369342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O C C C C C C C C C C C C C -0.043871 0.005682 -0.065574 -0.042148 -0.009934 -0.209832 0.458374 0.389057 0.106597 -0.056568 -0.203851 -0.122245 -0.250210 -0.256392 -0.077696 0.449369 -0.119909 0.049152 0.00000 7.78531611e-01 -8.96155639e-01 -5.09604581e-01 2.56548501e+02 -2.53334299e+01 1.56772046e+02 1.08410320e+01 3.68095559e+00 1.23381185e+02 -5.8235 -4.3441 -0.0008 -0.0001 0.0010 4.1265 18.6527 26.0158 48.3199 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6248 25.9697 48.3192 100.5137 122.3823 139.3217 154.7364 166.5230 202.7438 204.2415 238.5489 278.6726 283.7348 329.4891 338.8588 353.6743 359.0252 398.2257 431.7305 447.7565 452.4726 453.4120 495.1222 510.1252 538.3703 551.3261 564.4758 628.8490 652.5598 712.7029 718.0674 742.1765 754.3152 777.2050 822.5462 857.7869 865.5584 888.1453 900.3643 908.8459 945.5500 952.0526 1050.1058 1077.7732 1096.3151 1142.1517 1154.6173 1175.0385 1184.2904 1205.9033 1233.1586 1255.4373 1287.1703 1296.3934 1313.3592 1382.9493 1388.9600 1402.8902 1414.3732 1454.5262 1472.8239 1475.9453 1562.6783 1580.8387 1604.2640 1620.1649 2977.0211 3031.4377 3149.1688 3154.5626 3160.0900 3162.8612 3182.2813 3493.4692 3496.0561 10.7477 11.6692 7.3247 12.2452 7.6612 13.0393 7.3209 9.5966 7.5693 5.5925 4.0929 4.5030 6.1079 7.4549 4.6873 18.0384 13.3796 5.7961 3.1969 1.2189 2.8692 1.1299 5.1765 4.7795 4.5868 4.2807 4.2972 7.3937 5.6494 5.9279 4.8644 6.2981 5.1273 4.9399 1.4541 1.9991 1.7472 1.9189 1.4584 5.2272 1.4461 1.7709 3.2285 2.0541 1.8510 1.5432 1.4174 1.7028 1.5872 1.8636 1.7368 1.5987 2.1632 1.6074 1.8285 3.9038 5.4835 3.5514 3.7471 1.2597 3.8895 2.2951 6.3541 7.0475 8.0689 7.1328 1.0614 1.0991 1.0926 1.0922 1.0928 1.0887 1.0977 1.0657 1.0652 0.0022 0.0046 0.0101 0.0729 0.0676 0.1491 0.1033 0.1568 0.1833 0.1374 0.1372 0.2060 0.2897 0.4768 0.3171 1.3294 1.0161 0.5416 0.3511 0.1440 0.3461 0.1369 0.7477 0.7328 0.7833 0.7666 0.8067 1.7227 1.4174 1.7740 1.4778 2.0440 1.7189 1.7581 0.5797 0.8667 0.7712 0.8918 0.6966 2.5439 0.7618 0.9457 2.0975 1.4058 1.3108 1.1861 1.1133 1.3852 1.3116 1.5967 1.5561 1.4846 2.1116 1.5916 1.8583 4.3990 6.2329 4.1181 4.4164 1.5703 4.9711 2.9458 9.1421 10.3767 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