Gaussian 09 GINC-KIMIK2071 CBGUSER 000295128 EM64L-G09RevD.01 16-Apr-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 304.51489999999984 0 1 AuxInfo=1/0/N:12,10,14,18,16,17,9,7,19,13,8,15,6,11,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;;s6;s7;s4s5s8;s7;s1s9;s10s13;s2s8;s8;s15;s16;s3s17s18;s5;s9;s10;s12;s12;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13694.inp" -scrdir="/scratch/" chk=000295128.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 000295128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 14 15 16 16 17 17 18 18 13 15 19 11 6 11 20 7 9 10 12 11 15 16 13 21 14 22 23 24 25 14 26 17 18 27 19 28 19 29 1.7268 1.7206 1.7194 1.2129 1.432 1.4073 1.0241 1.4239 1.404 1.3994 1.495 1.5033 1.3996 1.4039 1.3943 1.0985 1.3986 1.091 1.1 1.1 1.0993 1.3933 1.0885 1.3964 1.3965 1.0945 1.3976 1.092 1.3988 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 11 5 5 7 6 6 10 11 11 15 6 6 13 7 7 14 4 4 5 7 7 7 23 23 24 1 1 9 10 10 13 2 2 8 8 8 18 15 15 19 16 16 19 3 3 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 7 9 9 10 12 12 15 16 16 13 21 21 14 22 22 5 8 8 23 24 25 24 25 25 9 14 14 13 26 26 8 17 17 18 27 27 19 28 28 19 29 29 17 18 18 125.9071 115.8173 118.1219 118.6374 121.1699 120.1883 118.8216 121.7879 119.3903 122.5854 118.2422 119.0934 118.7577 120.9778 120.2633 121.505 119.5229 118.9719 123.9193 122.7338 113.2936 111.773 112.1087 111.724 106.1078 108.5588 106.24 118.6745 118.9102 122.4152 118.3104 120.7279 120.9615 119.5631 118.6692 121.7677 120.3661 119.5088 120.1229 117.7155 121.1109 121.1725 118.9644 120.5233 120.5102 118.8106 119.1037 122.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 20 20 6 6 20 20 5 5 9 9 5 5 7 7 6 6 12 12 6 6 6 10 10 10 15 15 16 16 11 11 16 16 11 11 15 15 6 6 21 21 7 7 22 22 1 1 9 9 2 2 8 8 8 8 27 27 15 15 28 28 16 16 29 29 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 7 9 4 8 4 8 10 12 10 12 13 21 13 21 14 22 14 22 23 24 25 23 24 25 4 5 4 5 2 17 2 17 18 27 18 27 1 14 1 14 13 26 13 26 10 26 10 26 19 28 19 28 19 29 19 29 3 18 3 18 3 17 3 17 -171.0431 9.7202 4.3416 -174.8951 -4.1597 178.4373 -179.4488 3.1483 -178.7479 1.433 0.4965 -179.3226 178.8453 -1.5602 -0.3796 179.2149 -0.262 179.8783 179.5615 -0.2981 57.1339 176.1286 -64.7416 -122.6843 -3.6896 115.4403 120.4036 -62.1583 -56.3313 121.1068 2.539 -177.3784 179.2473 -0.6701 177.8804 -1.5873 1.0286 -178.439 -179.8793 0.0236 0.5233 -179.5739 -0.0844 -179.9535 179.776 -0.0931 -179.8884 -0.0196 0.2089 -179.9222 -179.9251 -0.3116 -0.007 179.6065 -0.7076 179.8203 178.7568 -0.7153 -179.7276 0.3424 0.6592 -179.2708 -179.9178 0.0121 -0.4456 179.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53076 LenC2= 8902 LenP2D= 27902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.83D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00294 0.00743 0.01440 0.01483 0.01647 0.01744 0.01791 0.01892 0.02055 0.02095 0.02098 0.02104 0.02105 0.02113 0.02118 0.02124 0.02129 0.02143 0.02151 0.02168 0.02182 0.02505 0.04063 0.07045 0.07240 0.14953 0.15507 0.15818 0.15999 0.16000 0.16004 0.16011 0.16021 0.16049 0.16311 0.17280 0.22401 0.22492 0.23205 0.23537 0.24142 0.24660 0.24902 0.25002 0.25008 0.25130 0.25313 0.26599 0.28939 0.32730 0.33029 0.33113 0.33423 0.33694 0.33741 0.33820 0.33997 0.34324 0.34624 0.34688 0.34748 0.35050 0.38696 0.40161 0.41251 0.41511 0.41962 0.43056 0.43666 0.44137 0.45064 0.45551 0.45782 0.45973 0.46221 0.46641 0.50082 0.58304 0.88728 1.13585 RFO step: Lambda=-7.01953758D-08. 1 2 0.00125116 0.00000082 0.00000048 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.44977 3.48770 3.42710 2.40296 2.69495 2.62289 1.93562 2.70984 2.68603 2.66908 2.87042 2.88476 2.68306 2.69681 2.65254 2.05991 2.67082 2.07058 2.09351 2.08261 2.09387 2.65557 2.06558 2.66358 2.65362 2.06856 2.65713 2.06417 2.66127 2.06525 2.23080 2.01518 2.03717 2.04619 2.13376 2.10324 2.06259 2.12369 2.09691 2.28948 1.97759 2.01603 2.06936 2.08973 2.12409 2.13444 2.07359 2.07516 2.14619 2.07028 2.06647 1.95709 1.92901 1.95997 1.86895 1.87604 1.86802 2.06533 2.07447 2.14339 2.05335 2.11589 2.11394 2.15513 1.97833 2.14965 2.15016 2.02311 2.10987 2.06635 2.10465 2.11219 2.06610 2.10867 2.10841 2.07345 2.09168 2.11805 3.12271 -0.01666 -0.02882 3.11500 -0.00173 -3.11927 -3.13328 0.03236 -3.13963 0.00264 -0.00022 -3.14113 3.14068 -0.00023 0.00138 -3.13953 -0.00091 3.14104 3.14001 -0.00122 1.08038 -3.11891 -1.03429 -2.06053 0.02337 2.10799 2.97003 -0.19455 -0.15714 2.96146 -0.00046 -3.12820 3.12646 -0.00128 3.13562 0.00451 0.00605 -3.12506 3.14057 -0.00150 -0.00172 3.13940 0.00083 -3.14096 -3.14112 0.00027 3.14153 0.00014 0.00041 -3.14098 -3.13406 0.00605 -0.00505 3.13506 -0.00424 3.13849 3.12636 -0.01409 -3.13848 0.00705 0.00460 -3.13306 -3.14021 -0.00260 0.00024 3.13786 0.00001 0.00003 0.00001 0.00011 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00010 0.00007 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00008 0.00002 -0.00009 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00003 -0.00006 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00004 -0.00004 0.00002 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00006 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00007 0.00006 -0.00013 0.00008 -0.00003 -0.00005 -0.00006 -0.00001 0.00008 0.00003 0.00005 -0.00007 0.00004 -0.00001 -0.00003 -0.00001 0.00010 -0.00009 0.00001 -0.00001 0.00000 0.00012 -0.00007 -0.00005 0.00002 -0.00001 0.00000 0.00003 0.00006 -0.00009 -0.00075 -0.00085 -0.00055 -0.00064 0.00021 0.00039 0.00000 0.00018 0.00003 -0.00009 0.00012 0.00001 -0.00001 0.00010 -0.00010 0.00000 -0.00005 -0.00003 0.00006 0.00008 -0.00085 -0.00090 -0.00086 -0.00096 -0.00101 -0.00097 0.00017 0.00000 0.00017 0.00000 -0.00011 -0.00008 -0.00011 -0.00008 0.00008 0.00005 0.00008 0.00005 -0.00003 0.00001 -0.00014 -0.00009 -0.00004 -0.00001 -0.00005 -0.00002 0.00010 0.00007 0.00006 0.00003 0.00005 0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00003 0.00005 -0.00003 -0.00004 -0.00003 -0.00005 0.00004 0.00017 0.00003 0.00011 -0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00006 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00012 0.00010 -0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00005 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00007 0.00002 0.00005 -0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00008 -0.00004 0.00007 0.00012 -0.00004 -0.00041 -0.00020 -0.00057 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00007 0.00004 0.00012 0.00000 -0.00001 -0.00003 -0.00004 -0.00008 -0.00007 -0.00002 -0.00005 -0.00004 0.00001 0.00210 0.00245 0.00201 0.00236 0.00004 -0.00002 0.00013 0.00007 -0.00004 -0.00010 -0.00011 -0.00018 0.00003 -0.00002 -0.00005 -0.00010 0.00002 -0.00005 0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00007 -0.00002 -0.00003 0.00003 0.00002 0.00005 0.00008 0.00012 0.00015 -0.00008 -0.00010 -0.00007 -0.00009 0.00003 0.00006 0.00001 0.00003 0.00002 0.00011 0.00000 0.00010 -0.00006 -0.00004 0.00002 0.00005 -0.00005 -0.00001 0.00002 0.00009 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00003 0.00007 0.00001 0.00003 0.00007 -0.00010 0.00004 -0.00004 0.00000 -0.00004 0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00006 0.00001 -0.00007 0.00003 -0.00001 -0.00002 0.00010 -0.00006 -0.00003 0.00004 -0.00005 -0.00006 -0.00002 -0.00003 0.00013 0.00001 0.00007 -0.00008 0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00006 -0.00007 0.00001 0.00013 -0.00010 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00008 -0.00011 -0.00084 -0.00089 -0.00048 -0.00052 0.00017 -0.00002 -0.00020 -0.00039 0.00004 -0.00004 0.00009 0.00001 -0.00001 0.00017 -0.00006 0.00012 -0.00005 -0.00004 0.00003 0.00004 -0.00093 -0.00097 -0.00088 -0.00101 -0.00105 -0.00096 0.00227 0.00245 0.00218 0.00237 -0.00007 -0.00010 0.00002 -0.00001 0.00004 -0.00006 -0.00003 -0.00013 0.00000 -0.00001 -0.00019 -0.00019 -0.00001 -0.00006 -0.00002 -0.00007 0.00004 0.00009 0.00004 0.00009 0.00003 0.00002 0.00006 0.00004 0.00003 0.00007 0.00013 0.00017 -0.00005 -0.00006 -0.00004 -0.00004 0.00001 0.00002 -0.00003 -0.00002 3.44978 3.48781 3.42710 2.40305 2.69489 2.62286 1.93564 2.70989 2.68598 2.66907 2.87044 2.88485 2.68305 2.69681 2.65258 2.05992 2.67082 2.07059 2.09354 2.08261 2.09387 2.65558 2.06560 2.66358 2.65359 2.06859 2.65711 2.06420 2.66135 2.06526 2.23083 2.01525 2.03707 2.04623 2.13372 2.10324 2.06255 2.12370 2.09693 2.28952 1.97757 2.01601 2.06942 2.08974 2.12402 2.13447 2.07358 2.07514 2.14630 2.07021 2.06644 1.95713 1.92896 1.95991 1.86892 1.87601 1.86815 2.06533 2.07455 2.14331 2.05339 2.11588 2.11392 2.15517 1.97836 2.14958 2.15022 2.02303 2.10988 2.06648 2.10455 2.11216 2.06610 2.10865 2.10843 2.07347 2.09177 2.11794 3.12187 -0.01755 -0.02930 3.11447 -0.00156 -3.11930 -3.13348 0.03197 -3.13959 0.00260 -0.00013 -3.14112 3.14067 -0.00006 0.00132 -3.13941 -0.00096 3.14100 3.14004 -0.00118 1.07945 -3.11988 -1.03516 -2.06154 0.02233 2.10704 2.97230 -0.19210 -0.15497 2.96383 -0.00053 -3.12830 3.12648 -0.00129 3.13566 0.00445 0.00601 -3.12519 3.14056 -0.00150 -0.00191 3.13921 0.00082 -3.14103 -3.14115 0.00020 3.14157 0.00023 0.00045 -3.14089 -3.13403 0.00607 -0.00500 3.13511 -0.00421 3.13856 3.12650 -0.01392 -3.13853 0.00699 0.00456 -3.13311 -3.14021 -0.00258 0.00021 3.13783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000021 0.006454 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.465362e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 14 15 16 16 17 17 18 18 13 15 19 11 6 11 20 7 9 10 12 11 15 16 13 21 14 22 23 24 25 14 26 17 18 27 19 28 19 29 1.8255 1.8456 1.8135 1.2716 1.4261 1.388 1.0243 1.434 1.4214 1.4124 1.519 1.5265 1.4198 1.4271 1.4037 1.0901 1.4133 1.0957 1.1078 1.1021 1.108 1.4053 1.0931 1.4095 1.4042 1.0946 1.4061 1.0923 1.4083 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 11 5 5 7 6 6 10 11 11 15 6 6 13 7 7 14 4 4 5 7 7 7 23 23 24 1 1 9 10 10 13 2 2 8 8 8 18 15 15 19 16 16 19 3 3 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 7 9 9 10 12 12 15 16 16 13 21 21 14 22 22 5 8 8 23 24 25 24 25 25 9 14 14 13 26 26 8 17 17 18 27 27 19 28 28 19 29 29 17 18 18 127.8154 115.4611 116.7213 117.238 122.2553 120.5066 118.1779 121.6782 120.1439 131.1776 113.3078 115.51 118.5656 119.7328 121.7016 122.2943 118.8079 118.8979 122.9679 118.6182 118.4 112.1331 110.5242 112.2981 107.0828 107.4892 107.0295 118.3345 118.8585 122.807 117.6485 121.2318 121.1197 123.4799 113.3501 123.1658 123.195 115.9154 120.8868 118.393 120.5875 121.0194 118.379 120.8177 120.8033 118.7998 119.8445 121.3554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 11 11 20 20 6 6 20 20 5 5 9 9 5 5 7 7 6 6 12 12 6 6 6 10 10 10 15 15 16 16 11 11 16 16 11 11 15 15 6 6 21 21 7 7 22 22 1 1 9 9 2 2 8 8 8 8 27 27 15 15 28 28 16 16 29 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 7 9 4 8 4 8 10 12 10 12 13 21 13 21 14 22 14 22 23 24 25 23 24 25 4 5 4 5 2 17 2 17 18 27 18 27 1 14 1 14 13 26 13 26 10 26 10 26 19 28 19 28 19 29 19 29 3 18 3 18 3 17 3 178.918 -0.9547 -1.6512 178.4761 -0.0992 -178.7212 -179.5239 1.8541 -179.8875 0.1514 -0.0124 -179.9736 179.9475 -0.0134 0.0789 -179.882 -0.0524 179.9681 179.9094 -0.0701 61.901 -178.7005 -59.2604 -118.0594 1.3391 120.7792 170.1702 -11.1468 -9.0037 169.6793 -0.0264 -179.2327 179.1329 -0.0733 179.6577 0.2584 0.3466 -179.0527 179.9412 -0.0857 -0.0987 179.8744 0.0476 -179.964 -179.973 0.0155 179.9965 0.008 0.0235 -179.965 -179.5685 0.3469 -0.2896 179.6258 -0.2431 179.8224 179.1273 -0.8072 -179.8216 0.4038 0.2634 -179.5112 -179.921 -0.1487 0.0136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.51489999999984 AuxInfo=1/0/N:12,10,14,18,16,17,9,7,19,13,8,15,6,11,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;;s6;s7;s4s5s8;s7;s1s9;s10s13;s2s8;s8;s15;s16;s3s17s18;s5;s9;s10;s12;s12;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.589200 0.000000 11.470043 5.366880 0.000000 4.877858 3.961362 6.704935 0.000000 5.158879 3.097891 6.728953 2.314398 0.000000 3.992467 4.135270 8.160785 2.928986 1.431988 0.000000 4.517551 4.657196 8.934487 4.332284 2.456087 1.423860 0.000000 6.981509 2.701030 4.503017 2.388072 2.431776 3.811585 4.860841 0.000000 2.690064 5.089967 8.965053 2.793696 2.470393 1.403964 2.451308 4.472590 0.000000 3.985343 5.917755 10.322001 5.275990 3.730770 2.430367 1.399360 6.159829 2.804490 0.000000 5.481662 3.067368 6.004959 1.212880 1.407276 2.528783 3.783793 1.503307 2.991189 4.953055 0.000000 6.012132 4.362121 8.504381 5.137077 2.897886 2.550485 1.494979 4.967091 3.831768 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2.408072 1.397630 1.398796 0.000000 6.036227 2.793750 6.355061 3.199281 1.024124 2.092075 2.582578 2.530692 3.359073 3.973883 2.094731 2.447767 4.497913 4.771295 2.845886 3.611703 4.039007 4.606437 4.757756 0.000000 2.833683 5.173887 8.645481 2.076528 2.725488 2.183023 3.454159 4.174627 1.098544 3.902877 2.689622 4.730001 2.166763 3.431863 5.165809 4.874385 6.496538 6.259160 6.933436 3.733483 0.000000 4.842556 6.548464 11.005267 6.317140 4.609844 3.421684 2.157071 7.017165 3.895418 1.090954 5.906736 2.693892 3.384290 2.150413 7.349193 8.052467 8.597692 9.206741 9.428984 4.674581 4.993752 0.000000 6.506048 3.484953 7.937091 5.046759 2.862652 2.864457 2.159833 4.609774 4.188859 3.252996 4.114726 1.099983 4.807657 4.465857 4.427139 5.810072 5.489172 6.659596 6.502412 2.277608 4.966971 3.488853 0.000000 6.487992 5.237950 9.434263 6.187548 3.984921 3.469173 2.163988 6.052075 4.614438 2.604422 5.376279 1.100011 4.793629 4.001772 6.064032 7.122903 7.113925 8.038126 8.015110 3.536531 5.599451 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97432 1.00990 1.08669 0.92408 1.79859 1.79290 1.79757 0.22725 0.22787 0.22775 0.87512 0.80089 0.85747 0.84568 0.74533 0.85498 0.74382 1.22403 0.97460 1.00932 1.09042 0.92209 1.79774 1.80200 1.78922 0.22706 0.22738 0.22779 0.86697 0.91370 0.75850 0.81566 0.94720 0.63858 0.74382 1.22404 0.97441 1.00984 1.08945 0.92466 1.78374 1.80146 1.80372 0.22819 0.22754 0.22673 0.68920 0.90587 0.94154 0.52798 0.93896 0.94475 1.13243 0.85923 0.97176 0.84454 1.30369 1.07559 1.03650 0.39414 0.24803 0.32543 1.15916 0.83108 0.82274 0.76210 0.96626 1.02356 1.12135 0.14142 0.23145 0.41657 1.17436 0.81396 0.76191 0.34108 0.80463 0.91067 0.86709 -0.07685 -0.01644 0.06750 1.17431 0.81398 0.75202 0.36264 0.92314 0.85993 0.83047 -0.08098 -0.01697 0.07516 1.17426 0.81381 0.75002 0.41282 0.91062 0.81554 0.91144 -0.05165 0.20963 -0.30486 1.17429 0.81398 0.74734 0.54246 0.91448 0.89493 0.84127 -0.06441 0.19275 0.21025 1.17437 0.81403 0.75445 0.52938 0.92198 0.87652 0.82877 0.05146 0.20932 0.23047 1.17442 0.81395 0.78618 0.24841 0.91080 0.83193 0.78782 0.07763 0.09176 0.15050 1.17414 0.81429 0.72127 0.73671 0.93252 0.90566 0.91545 0.26797 0.18742 0.20172 1.17436 0.81390 0.74937 0.64991 0.93031 0.83251 0.83777 -0.01446 0.05604 0.14885 1.17433 0.81407 0.75142 0.50657 0.94736 0.86290 0.82788 0.16781 0.06712 0.13945 1.17434 0.81380 0.74523 0.68954 0.91392 0.84363 0.84893 0.07747 0.25400 -0.02176 1.17438 0.81398 0.75650 0.54856 0.91731 0.75480 0.94496 0.05338 0.21392 0.16978 1.17432 0.81401 0.74918 0.50116 0.89969 0.79741 0.94205 0.00126 0.20157 0.12772 1.17434 0.81407 0.75251 0.50664 0.92369 0.78457 0.92513 0.05741 0.21723 0.06257 1.17439 0.81397 0.75737 0.60163 0.80391 0.82686 0.96599 -0.05330 0.23628 0.00381 0.49300 0.16269 0.49767 0.17811 0.51832 0.24303 0.51005 0.25285 0.51135 0.23984 0.51129 0.25705 0.51466 0.22916 0.51155 0.22000 0.50787 0.20966 0.51164 0.22344 -1.5837 -4.3163 -1.4359 4.8167 -131.4631 -132.5988 -126.4153 -7.4641 -8.4947 0.9868 -1.3040 -2.4398 3.7438 -7.4641 -8.4947 0.9868 64.7764 21.3776 -0.9544 21.3609 -17.1852 -25.1689 -15.9181 4.1284 -18.4246 7.0913 -10035.3231 -980.0811 -1158.2283 -493.0204 -315.7618 -345.6362 -251.7844 -224.0350 -259.2535 -1867.0453 -1805.8556 -366.3077 -58.2472 -82.2017 -113.5367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.51489999999984 AuxInfo=1/0/N:12,10,14,18,16,17,9,7,19,13,8,15,6,11,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;;s6;s7;s4s5s8;s7;s1s9;s10s13;s2s8;s8;s15;s16;s3s17s18;s5;s9;s10;s12;s12;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.334160 0.000000 11.727790 5.481064 0.000000 4.999277 4.721503 6.762510 0.000000 5.273220 3.116749 7.069116 2.337577 0.000000 4.105255 4.295212 8.487254 2.954915 1.426108 0.000000 4.646047 4.517733 9.337209 4.368538 2.441731 1.433984 0.000000 7.144237 2.883272 4.668760 2.409727 2.504464 3.876594 4.920125 0.000000 2.781225 5.564361 9.218414 2.837212 2.493545 1.421387 2.479119 4.555525 0.000000 4.096778 5.906951 10.723192 5.324238 3.727969 2.442140 1.412416 6.232074 2.822566 0.000000 5.626016 3.465072 6.181820 1.271590 1.387976 2.527347 3.772040 1.526547 3.037581 4.961681 0.000000 6.164816 3.731764 8.976395 5.171062 2.884483 2.579006 1.518961 5.007141 3.880483 2.541041 4.254893 0.000000 1.825537 6.712716 10.614403 4.189237 3.753839 2.428709 2.820515 5.948234 1.403662 2.411557 4.436498 4.339288 0.000000 2.789930 6.896280 11.329053 5.284806 4.270823 2.845506 2.474971 6.695595 2.466277 1.413338 5.261820 3.857205 1.405269 0.000000 8.231860 1.845613 4.087388 3.763790 3.133082 4.552208 5.278910 1.419817 5.517666 6.676363 2.683330 4.945712 6.853603 7.385104 0.000000 7.705936 4.160703 4.093598 2.713896 3.731888 4.986115 6.168325 1.427088 5.376902 7.408793 2.467970 6.386020 6.774373 7.699306 2.407843 0.000000 9.567427 2.730405 2.779020 4.885243 4.535888 5.957965 6.663281 2.488411 6.887771 8.067337 3.954450 6.220233 8.240592 8.792820 1.409504 2.807590 0.000000 9.105507 4.649232 2.795383 4.111679 4.972478 6.297715 7.396702 2.490537 6.768947 8.689974 3.805340 7.434135 8.168923 9.058581 2.809388 1.404238 2.453794 0.000000 9.936048 4.060423 1.813542 5.001427 5.276250 6.688186 7.588845 2.855272 7.405854 8.959805 4.369563 7.342558 8.801317 9.526332 2.418396 2.415581 1.406091 1.408284 0.000000 6.146814 2.237013 6.804656 3.222012 1.024286 2.082999 2.547142 2.610178 3.378379 3.952801 2.062562 2.397961 4.511500 4.778566 2.736561 3.998370 4.116217 5.056576 5.081836 0.000000 2.922972 5.799659 8.805704 2.109751 2.735446 2.178402 3.463681 4.239776 1.090059 3.912608 2.740498 4.755000 2.183252 3.455708 5.401816 4.804478 6.693493 6.207866 7.014104 3.742570 0.000000 4.956454 6.384113 11.445411 6.366714 4.603573 3.434874 2.164942 7.084300 3.918264 1.095705 5.908376 2.726198 3.404656 2.166752 7.375413 8.324878 8.733744 9.559415 9.721057 4.645428 5.008311 0.000000 6.667139 3.125164 8.514505 5.188939 2.911237 2.931814 2.191470 4.746991 4.267994 3.274669 4.178909 1.107838 4.871018 4.513465 4.512337 6.164298 5.736152 7.129952 6.927595 2.259868 5.033332 3.483585 0.000000 6.618764 4.602618 9.948404 6.223894 3.969926 3.484251 2.166939 6.098833 4.645979 2.621602 5.348016 1.102071 4.825316 4.034354 5.964600 7.481567 7.188239 8.508245 8.360100 3.492460 5.612462 2.339674 1.777403 0.000000 6.671873 3.361317 8.420081 5.143243 2.876537 2.917267 2.193661 4.685094 4.259539 3.292372 4.133252 1.108027 4.875247 4.528506 4.524097 6.033692 5.720860 6.993620 6.839690 2.235096 5.018233 3.510367 1.786848 1.776945 0.000000 2.927369 7.941828 12.420900 6.291292 5.363856 3.938552 3.465468 7.783023 3.454313 2.189596 6.337247 4.730329 2.181123 1.093060 8.475941 8.762534 9.883795 10.130451 10.617269 5.852967 4.357028 2.509711 5.406854 4.713094 5.427276 0.000000 7.119002 5.023443 4.973769 2.246346 3.918847 4.965310 6.279945 2.144822 5.061292 7.395962 2.543985 6.743136 6.415269 7.484691 3.386640 1.094637 3.901758 2.179052 3.419256 4.431055 4.313007 8.385156 6.622398 7.839787 6.464030 8.505238 0.000000 10.402537 2.800306 2.916733 5.874555 5.231654 6.620293 7.144931 3.471426 7.670711 8.556293 4.855580 6.485500 8.980240 9.406859 2.178699 3.899870 1.092312 3.445818 2.180186 4.639605 7.579730 9.118375 5.924350 7.359946 5.958346 10.486632 4.993926 0.000000 9.643774 5.741521 2.939697 4.712466 5.896383 7.159654 8.329865 3.476523 7.484740 9.579951 4.642853 8.455395 8.867396 9.847627 3.902269 2.176863 3.444568 1.092885 2.180362 6.070504 6.811728 10.487790 8.181666 9.536945 8.013959 10.899872 2.526092 4.350649 0.000000 0.6349450 0.1151407 0.0978487 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= 213 213 213 213 213 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53076 LenC2= 8818 LenP2D= 27564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.18D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2048.12023632657 -2048.06136737704 0.058868949531 -2048.33774849808 -0.276381121048 -2048.26815221271 0.069596285373 -2048.48354478593 -0.215392573224 -2048.50888299908 -0.025338213145 -2048.51132180665 -0.002438807574 -2048.51171934306 -0.000397536409 -2048.51175903188 -0.000039688816 -2048.51176599694 -0.000006965064 -2048.51179766752 -0.000031670577 -2048.51179767134 -0.000000003821 -2048.51179779683 -0.000000125489 -2048.51179814953 -0.000000352699 -2048.51179819161 -0.000000042083 -2048.51179819418 -0.000000002571 -2048.51179819430 -0.000000000123 -2048.51179819433 -0.000000000023 -2048.51179819 18 2.042473854049e+03 -8.157949707904e+03 2.405651681586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.23077065e-01 -1.69816059e+00 -5.64911180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022045909 0.032184263 0.022946528 0.022308652 0.005184422 -0.045226838 -0.045516419 -0.009118422 -0.003224724 0.017646487 0.061176835 0.037431757 0.008081878 0.001800633 0.001093038 -0.011789437 -0.003898965 -0.001738298 -0.001082767 -0.001088315 -0.000927472 0.006836460 0.000754653 0.004172561 -0.004325648 0.010925910 0.008618365 0.003555254 -0.002188079 -0.001717971 -0.011585765 -0.063356497 -0.034632031 -0.004707187 -0.006684262 -0.006251227 -0.012191554 -0.018043667 -0.013034902 0.008987490 -0.002377772 -0.001990294 -0.016703846 -0.005207063 0.024220780 0.001577561 0.002160669 0.007555969 -0.002560568 -0.000030160 -0.003977226 -0.002035778 0.000097931 0.009711331 0.024406015 0.004663842 0.001129138 -0.000987091 0.002775073 0.001686984 0.002473094 -0.004971342 -0.003760464 0.000637582 -0.002367018 -0.001917595 -0.005055535 0.000974022 -0.002807306 0.002503814 0.000079261 0.000368282 -0.004975744 -0.004126426 0.002484805 0.003551720 0.000683862 0.000333849 0.000545257 0.000413318 -0.000588784 -0.000312387 -0.000000268 -0.000556189 -0.001327448 -0.000416439 0.000597936 0.063356497 0.015470682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2048.53500502319 -2048.53517407069 -0.000169047497 -2048.53517220863 0.000001862062 -2048.53517484914 -0.000002640511 -2048.53529945595 -0.000124606816 -2048.53529971656 -0.000000260604 -2048.53529958584 0.000000130714 -2048.53529975986 -0.000000174012 -2048.53529977554 -0.000000015684 -2048.53529977606 -0.000000000522 -2048.53529977614 -0.000000000082 -2048.53529977618 -0.000000000035 -2048.53529978 12 2.041340856678e+03 -8.088422811637e+03 2.371436650589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745273 -100.728261 -100.697964 -18.756177 -14.059636 -10.032512 -10.011084 -10.000381 -9.970475 -9.966961 -9.965652 -9.956349 -9.946950 -9.944143 -9.933920 -9.921162 -9.919822 -9.914733 -9.913758 -9.224425 -9.207228 -9.176992 -7.049820 -7.036790 -7.036155 -7.033134 -7.019285 -7.018709 -7.002760 -6.989049 -6.988657 -0.972655 -0.882322 -0.852846 -0.820163 -0.807206 -0.782109 -0.765128 -0.719784 -0.708327 -0.704420 -0.690099 -0.633499 -0.609695 -0.588326 -0.578608 -0.552190 -0.539866 -0.510768 -0.483249 -0.470311 -0.450194 -0.442024 -0.431092 -0.428033 -0.418545 -0.414573 -0.397414 -0.395408 -0.384302 -0.379494 -0.377310 -0.368061 -0.364978 -0.352143 -0.347050 -0.339872 -0.331508 -0.324582 -0.311350 -0.310134 -0.295420 -0.292019 -0.270974 -0.264226 -0.260333 -0.249688 -0.228028 -0.224948 -0.208247 -0.106055 -0.079072 -0.069063 -0.049209 -0.046168 -0.024468 -0.011747 -0.006732 0.062727 0.072054 0.088826 0.092207 0.102581 0.111376 0.119788 0.126203 0.132733 0.133368 0.140958 0.157000 0.159131 0.161873 0.171671 0.178629 0.200149 0.203678 0.208704 0.224325 0.238301 0.239751 0.241054 0.259945 0.266306 0.271382 0.280673 0.285663 0.288412 0.302949 0.305437 0.312230 0.324699 0.326302 0.329650 0.332559 0.335079 0.345068 0.358088 0.363844 0.365122 0.367641 0.368422 0.375995 0.379938 0.385980 0.394774 0.396814 0.398593 0.406653 0.409299 0.418806 0.436416 0.456617 0.468765 0.485919 0.495383 0.497334 0.501895 0.507519 0.524283 0.542518 0.550299 0.561035 0.574254 0.583159 0.606573 0.609157 0.624078 0.627565 0.653558 0.657438 0.676855 0.680215 0.694739 0.697860 0.704647 0.710043 0.736300 0.749412 0.772088 0.786333 0.794352 0.808868 0.836916 0.879542 0.894732 0.903459 0.918726 0.931551 0.936086 0.952275 0.963992 0.979713 1.005384 1.023796 1.031489 1.061436 1.068821 1.080848 1.093108 1.096159 1.123618 1.157517 1.178809 1.204498 1.217970 1.233917 1.262607 1.336504 1.378400 1.410374 1.438938 1.466456 1.729213 5.839068 5.853279 5.879864 5.881541 5.882085 5.888658 5.913922 5.918051 5.957824 8.770650 8.829283 8.850756 22.229307 22.300244 22.458693 22.521636 22.538828 22.548046 22.573973 22.622638 22.637115 22.654147 22.662004 22.692431 22.740678 22.775657 31.505754 41.550159 217.668837 217.733260 217.763965 137.016756 137.016867 137.016880 29.117096 22.043918 15.957192 15.955918 15.956317 15.956358 15.956008 15.954070 15.953655 15.954240 15.953996 15.955342 15.954835 15.954743 15.953018 15.955645 21.397993 21.398154 21.398094 20.479512 20.496099 20.497807 20.478926 20.497609 20.497910 20.479050 20.497490 20.497600 2.427478 2.102728 1.892919 2.544180 1.927734 2.404740 2.204518 1.931186 1.952569 1.834218 1.811624 1.769884 1.763354 1.634909 1.661144 1.545114 1.603488 1.473953 1.643496 1.502592 1.579567 1.575268 1.596305 1.513005 1.399118 1.156458 1.450038 1.003730 1.953745 1.390032 1.733905 1.205001 1.929377 1.671717 1.254686 1.791017 1.518405 1.636993 1.964570 2.156321 1.906867 2.404268 1.710714 2.399868 1.510408 1.845731 2.398386 1.560515 1.623486 1.772689 1.491105 2.692902 1.562050 1.568096 2.750626 2.670003 1.973514 1.540776 1.882655 1.434420 1.777140 1.568812 1.543498 1.645366 1.413413 1.382252 1.260350 1.470517 1.300661 1.319580 1.134331 1.251983 1.476378 1.472872 1.684106 1.535073 1.292986 1.540373 1.602134 1.330247 1.475504 1.340823 1.378967 1.671623 1.332880 1.444284 1.339650 1.351500 1.616333 1.854501 1.905778 1.561878 2.399735 1.732385 1.987319 1.613143 2.012200 1.680820 1.477426 2.201475 1.793372 1.523025 2.126976 2.321784 1.825629 1.756369 1.517460 2.097791 2.249315 2.191668 1.607131 2.749446 2.337634 2.176130 2.268300 2.047670 2.394676 1.681102 2.410159 2.860555 2.439776 2.574504 2.719413 2.349145 3.364142 3.136835 2.249635 3.131024 2.804298 3.112373 2.461756 2.948260 2.772072 2.668751 2.660228 2.826876 2.768680 2.741275 2.958093 2.489154 2.872974 2.769121 2.685296 2.748923 2.830593 3.152704 2.862438 3.057785 3.063073 3.043062 2.906743 3.036680 2.980960 3.034435 2.759128 2.966111 3.013412 3.099821 3.063537 3.282216 2.962961 2.714213 3.010414 3.178664 3.176174 2.907177 2.929045 2.892655 3.018656 3.590473 3.481912 5.067107 16.516788 16.516635 16.519679 16.521679 16.570699 16.570731 16.521079 16.574801 16.515728 34.848323 34.868397 34.905279 57.409605 57.409157 57.407289 57.407240 57.406442 57.401430 57.406927 57.397843 57.392832 57.397499 57.394494 57.396296 57.383232 57.384064 80.070906 105.844061 561.906191 561.942840 562.021921 2.041340856678D+03 PT4429.800S 2018-04-16T19:19:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H -0.014261 0.023912 0.014104 -0.191331 -0.475692 0.352095 0.306297 0.358362 -0.267337 -0.390755 0.126602 -0.857153 -0.178563 -0.258907 -0.339105 -0.347573 -0.208366 -0.218165 -0.130927 0.344303 0.324218 0.238647 0.237104 0.248812 0.231657 0.256175 0.268457 0.282467 0.264920 0.00000 -10.03251 -10.01108 -10.00038 -9.97048 -9.96696 -9.96565 -9.95635 -9.94695 -9.94414 -9.93392 -9.92116 -9.91982 -9.91473 -9.91376 -9.22443 -9.20723 -9.17699 -7.04982 -7.03679 -7.03615 -7.03313 -7.01929 -7.01871 -7.00276 -6.98905 -6.98866 -0.97265 -0.88232 -0.85285 -0.82016 -0.80721 -0.78211 -0.76513 -0.71978 -0.70833 -0.70442 -0.69010 -0.63350 -0.60970 -0.58833 -0.57861 -0.55219 -0.53987 -0.51077 -0.48325 -0.47031 -0.45019 -0.44202 -0.43109 -0.42803 -0.41855 -0.41457 -0.39741 -0.39541 -0.38430 -0.37949 -0.37731 -0.36806 -0.36498 -0.35214 -0.34705 -0.33987 -0.33151 -0.32458 -0.31135 -0.31013 -0.29542 -0.29202 -0.27097 -0.26423 -0.26033 -0.24969 -0.22803 -0.22495 -0.20825 -0.10605 -0.07907 -0.06906 -0.04921 -0.04617 -0.02447 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-0.11871 0.02428 -0.10894 -0.06774 -0.00584 0.00081 -0.00280 0.00303 -0.00449 -0.00624 0.08016 0.00977 0.01358 0.01713 -0.04923 0.01234 0.02086 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97462 1.01024 1.08787 0.92830 1.79855 1.79553 1.79348 0.22763 0.22822 0.22830 0.86994 0.82767 0.80234 0.87831 0.84236 0.80076 0.74384 1.22400 0.97502 1.00952 1.08912 0.94263 1.79840 1.79900 1.78993 0.22723 0.22791 0.22846 0.87119 0.87225 0.75813 0.86299 0.90773 0.73607 0.74384 1.22401 0.97476 1.01012 1.09167 0.92759 1.78161 1.80251 1.80323 0.22884 0.22758 0.22723 0.65562 0.91760 0.92997 0.54984 0.96483 0.96300 1.13251 0.85919 0.97105 0.86900 1.30214 1.03716 1.04095 0.43856 0.32414 0.29994 1.15913 0.83107 0.82182 0.76318 0.97039 1.08545 1.06765 0.13863 0.33789 0.28857 1.17438 0.81398 0.76132 0.35941 0.80118 0.87637 0.89371 -0.07552 0.04999 0.01120 1.17435 0.81398 0.75082 0.39995 0.91617 0.83087 0.84325 -0.07020 0.05838 0.01590 1.17434 0.81386 0.74890 0.49477 0.90208 0.82859 0.87316 -0.04241 0.07816 -0.18845 1.17431 0.81399 0.75021 0.54821 0.91346 0.85126 0.87336 -0.06027 0.20702 0.20190 1.17440 0.81405 0.75429 0.53906 0.91628 0.83777 0.85814 0.04646 0.22172 0.21200 1.17449 0.81400 0.78559 0.24516 0.89105 0.79525 0.80925 0.06661 0.12422 0.11714 1.17418 0.81428 0.72040 0.74538 0.93024 0.90576 0.90010 0.26158 0.19702 0.19027 1.17449 0.81392 0.74646 0.68452 0.91520 0.81174 0.80718 -0.04701 0.12271 0.08412 1.17437 0.81410 0.75246 0.52346 0.94687 0.82999 0.84457 0.16205 0.12356 0.09384 1.17451 0.81378 0.74178 0.75193 0.89291 0.82884 0.79695 0.06996 0.16937 -0.00136 1.17441 0.81398 0.75845 0.56624 0.92285 0.78752 0.89105 -0.00553 0.20091 0.17968 1.17434 0.81404 0.75214 0.51236 0.89190 0.83164 0.90557 -0.01775 0.19798 0.15260 1.17436 0.81407 0.75254 0.53435 0.92751 0.80948 0.88657 0.04652 0.17550 0.10871 1.17452 0.81396 0.75467 0.63715 0.76337 0.84916 0.91823 -0.04489 0.17665 0.05202 0.48729 0.18292 0.49947 0.16391 0.51574 0.24862 0.50682 0.25651 0.51040 0.24504 0.50721 0.25824 0.51140 0.23120 0.50368 0.19898 0.50622 0.20850 0.50974 0.22229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H -0.061971 -0.063408 -0.023831 -0.274629 -0.463779 0.333978 0.266522 0.317012 -0.273461 -0.374166 0.177235 -0.839197 -0.113332 -0.265268 -0.238684 -0.289572 -0.214821 -0.229606 -0.094847 0.329791 0.336618 0.235635 0.236672 0.244566 0.234553 0.257401 0.297336 0.285282 0.267972 0.00000 -6.36425752e-01 -1.13278723e+00 -1.12878792e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6176 -2.8793 -2.8691 4.3748 -131.6405 -131.5003 -130.6128 -8.9137 -11.7675 3.6169 -0.3893 -0.2491 0.6384 -8.9137 -11.7675 3.6169 84.1474 101.6890 -60.5213 15.5225 7.7418 -50.0935 -6.4595 29.4096 -29.4336 -5.3563 -10692.6629 -940.7620 -1419.9877 -479.9017 -422.9829 -304.2829 -443.5209 -289.1157 -431.7589 -1946.8809 -1982.6817 -380.0427 -67.6417 -103.8156 -138.5693 0 -2048.5352998 6.196E-9 2.544E-5 -0.28944,-0.1852051,0.4746451,-6.6271138,-8.7488126,2.6891109 C01 [X(C14H10Cl3N1O1)] -0.6364258 -1.1327872 -1.1287879 @ -0.000000871 0.000007600 0.000006076 0.000044488 -0.000003624 -0.000012743 -0.000008181 -0.000000621 -0.000004400 0.000005907 0.000070267 0.000089905 0.000017578 0.000020429 -0.000000004 -0.000019887 0.000012192 0.000023550 0.000024477 -0.000023545 -0.000012099 -0.000044546 -0.000002613 0.000015617 -0.000039690 -0.000018913 -0.000045077 -0.000011274 0.000009606 0.000012464 0.000026956 -0.000082967 -0.000092745 -0.000005271 -0.000025091 -0.000005095 0.000037787 0.000010860 0.000015335 -0.000022559 -0.000008009 -0.000013100 0.000003125 -0.000005948 -0.000004004 -0.000009308 -0.000002785 -0.000023733 0.000012792 0.000035611 0.000059092 0.000037848 0.000013082 0.000020619 -0.000032449 -0.000020362 -0.000035139 -0.000023964 0.000000012 -0.000005075 0.000003911 -0.000000552 0.000008071 0.000003917 -0.000003813 -0.000000474 -0.000010905 0.000006273 -0.000002715 0.000005687 0.000007380 0.000002899 -0.000004635 0.000003824 0.000003123 0.000006847 -0.000004237 0.000002828 0.000000971 0.000005187 0.000006713 0.000000667 -0.000005973 -0.000012290 0.000000580 0.000006731 0.000002399 304.51489999999984 AuxInfo=1/0/N:12,10,14,18,16,17,9,7,19,13,8,15,6,11,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;;s6;s7;s4s5s8;s7;s1s9;s10s13;s2s8;s8;s15;s16;s3s17s18;s5;s9;s10;s12;s12;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295128 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.51489999999984 0 1 AuxInfo=1/0/N:12,10,14,18,16,17,9,7,19,13,8,15,6,11,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;;s6;s7;s4s5s8;s7;s1s9;s10s13;s2s8;s8;s15;s16;s3s17s18;s5;s9;s10;s12;s12;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14524.inp" -scrdir="/scratch/" chk=000295128-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 000295128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000038 0.127983 0.031306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.110794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.1100082391 234 532 234 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.51489999999984 AuxInfo=1/0/N:12,10,14,18,16,17,9,7,19,13,8,15,6,11,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;;s6;s7;s4s5s8;s7;s1s9;s10s13;s2s8;s8;s15;s16;s3s17s18;s5;s9;s10;s12;s12;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.334159 0.000000 11.727790 5.481064 0.000000 4.999277 4.721503 6.762510 0.000000 5.273220 3.116749 7.069116 2.337577 0.000000 4.105255 4.295211 8.487254 2.954915 1.426107 0.000000 4.646047 4.517733 9.337210 4.368538 2.441731 1.433984 0.000000 7.144237 2.883272 4.668759 2.409727 2.504465 3.876593 4.920126 0.000000 2.781224 5.564362 9.218414 2.837212 2.493546 1.421388 2.479119 4.555526 0.000000 4.096778 5.906951 10.723192 5.324238 3.727969 2.442140 1.412416 6.232074 2.822566 0.000000 5.626016 3.465071 6.181820 1.271591 1.387976 2.527347 3.772040 1.526547 3.037582 4.961681 0.000000 6.164815 3.731765 8.976395 5.171062 2.884483 2.579005 1.518961 5.007141 3.880483 2.541041 4.254893 0.000000 1.825537 6.712715 10.614402 4.189236 3.753838 2.428709 2.820515 5.948233 1.403661 2.411557 4.436498 4.339287 0.000000 2.789930 6.896279 11.329053 5.284805 4.270823 2.845506 2.474970 6.695595 2.466276 1.413338 5.261821 3.857205 1.405269 0.000000 8.231860 1.845613 4.087387 3.763791 3.133082 4.552208 5.278911 1.419817 5.517667 6.676364 2.683330 4.945713 6.853603 7.385105 0.000000 7.705936 4.160704 4.093598 2.713895 3.731888 4.986115 6.168325 1.427088 5.376902 7.408793 2.467970 6.386020 6.774372 7.699306 2.407843 0.000000 9.567427 2.730405 2.779020 4.885243 4.535888 5.957965 6.663281 2.488411 6.887772 8.067338 3.954449 6.220234 8.240592 8.792820 1.409503 2.807590 0.000000 9.105507 4.649233 2.795382 4.111680 4.972479 6.297716 7.396703 2.490538 6.768948 8.689975 3.805340 7.434136 8.168923 9.058581 2.809389 1.404239 2.453794 0.000000 9.936048 4.060423 1.813542 5.001427 5.276249 6.688186 7.588845 2.855272 7.405854 8.959805 4.369562 7.342558 8.801316 9.526332 2.418395 2.415581 1.406090 1.408284 0.000000 6.146815 2.237012 6.804655 3.222012 1.024286 2.082999 2.547142 2.610178 3.378380 3.952802 2.062562 2.397961 4.511500 4.778567 2.736561 3.998370 4.116217 5.056576 5.081835 0.000000 2.922972 5.799659 8.805703 2.109751 2.735446 2.178402 3.463682 4.239775 1.090060 3.912609 2.740498 4.755001 2.183252 3.455709 5.401816 4.804477 6.693493 6.207866 7.014103 3.742570 0.000000 4.956453 6.384113 11.445411 6.366714 4.603572 3.434873 2.164942 7.084300 3.918264 1.095704 5.908375 2.726197 3.404656 2.166752 7.375414 8.324877 8.733744 9.559415 9.721056 4.645429 5.008311 0.000000 6.667139 3.125164 8.514505 5.188939 2.911237 2.931813 2.191469 4.746991 4.267995 3.274668 4.178908 1.107838 4.871017 4.513465 4.512337 6.164298 5.736152 7.129953 6.927594 2.259869 5.033332 3.483585 0.000000 6.618763 4.602618 9.948403 6.223893 3.969925 3.484250 2.166938 6.098832 4.645979 2.621601 5.348015 1.102071 4.825315 4.034354 5.964600 7.481566 7.188239 8.508245 8.360099 3.492460 5.612462 2.339673 1.777402 0.000000 6.671873 3.361317 8.420080 5.143242 2.876536 2.917267 2.193662 4.685094 4.259539 3.292372 4.133251 1.108027 4.875247 4.528506 4.524097 6.033691 5.720860 6.993620 6.839689 2.235096 5.018233 3.510366 1.786848 1.776945 0.000000 2.927369 7.941827 12.420900 6.291292 5.363856 3.938552 3.465468 7.783023 3.454313 2.189597 6.337248 4.730329 2.181124 1.093060 8.475942 8.762534 9.883795 10.130452 10.617269 5.852967 4.357028 2.509711 5.406854 4.713093 5.427276 0.000000 7.119002 5.023444 4.973769 2.246346 3.918847 4.965310 6.279946 2.144822 5.061292 7.395962 2.543985 6.743137 6.415269 7.484691 3.386641 1.094637 3.901758 2.179052 3.419256 4.431055 4.313007 8.385156 6.622398 7.839787 6.464029 8.505238 0.000000 10.402537 2.800307 2.916733 5.874556 5.231655 6.620293 7.144931 3.471426 7.670712 8.556293 4.855579 6.485500 8.980239 9.406859 2.178698 3.899870 1.092312 3.445818 2.180186 4.639605 7.579730 9.118375 5.924351 7.359946 5.958345 10.486633 4.993926 0.000000 9.643775 5.741521 2.939696 4.712466 5.896384 7.159654 8.329866 3.476524 7.484741 9.579951 4.642853 8.455395 8.867396 9.847627 3.902268 2.176863 3.444568 1.092885 2.180362 6.070504 6.811728 10.487790 8.181667 9.536944 8.013959 10.899872 2.526092 4.350649 0.000000 C14H10Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.51489999999984 AuxInfo=1/0/N:12,10,14,18,16,17,9,7,19,13,8,15,6,11,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;;s6;s7;s4s5s8;s7;s1s9;s10s13;s2s8;s8;s15;s16;s3s17s18;s5;s9;s10;s12;s12;s12;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6349450 0.1151407 0.0978487 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53076 LenC2= 8818 LenP2D= 27564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.18D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2048.15675585994 -2047.43260460230 0.724151257638 -2048.12687879745 -0.694274195151 -2048.46729294691 -0.340414149457 -2048.50208221742 -0.034789270509 -2048.53133081977 -0.029248602350 -2048.53460644824 -0.003275628472 -2048.53513015586 -0.000523707618 -2048.53519478521 -0.000064629353 -2048.53520226661 -0.000007481398 -2048.53529480366 -0.000092537048 -2048.53528990805 0.000004895603 -2048.53529572428 -0.000005816226 -2048.53529561188 0.000000112394 -2048.53529582906 -0.000000217176 -2048.53529584136 -0.000000012304 -2048.53529584180 -0.000000000437 -2048.53529584178 0.000000000026 -2048.53529584182 -0.000000000049 -2048.53529584 19 2.041341110263e+03 -8.088423745371e+03 2.371437331028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498996. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.37D-14 1.11D-09 XBig12= 7.44D+02 1.38D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.37D-14 1.11D-09 XBig12= 1.69D+02 2.09D+00. 87 vectors produced by pass 2 Test12= 1.37D-14 1.11D-09 XBig12= 1.26D+00 1.28D-01. 87 vectors produced by pass 3 Test12= 1.37D-14 1.11D-09 XBig12= 1.53D-03 3.52D-03. 77 vectors produced by pass 4 Test12= 1.37D-14 1.11D-09 XBig12= 3.93D-07 5.31D-05. 20 vectors produced by pass 5 Test12= 1.37D-14 1.11D-09 XBig12= 5.83D-11 8.75D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.11D-09 XBig12= 1.18D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 447 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.324 -10.313 210.729 1.480 -0.037 75.259 562.049 -16.495 465.987 3.443 -0.189 113.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1978.400S 2018-04-16T19:28:08.000+02:00 -100.74527 -100.72824 -100.69795 -18.75618 -14.05963 -10.03251 -10.01108 -10.00037 -9.97048 -9.96696 -9.96564 -9.95634 -9.94694 -9.94414 -9.93392 -9.92116 -9.91982 -9.91474 -9.91376 -9.22443 -9.20721 -9.17698 -7.04982 -7.03679 -7.03615 -7.03312 -7.01927 -7.01869 -7.00275 -6.98903 -6.98864 -0.97265 -0.88232 -0.85284 -0.82016 -0.80720 -0.78210 -0.76512 -0.71978 -0.70832 -0.70442 -0.69010 -0.63350 -0.60969 -0.58832 -0.57861 -0.55219 -0.53986 -0.51076 -0.48325 -0.47031 -0.45019 -0.44202 -0.43109 -0.42803 -0.41854 -0.41457 -0.39741 -0.39541 -0.38430 -0.37949 -0.37731 -0.36806 -0.36497 -0.35214 -0.34705 -0.33987 -0.33151 -0.32458 -0.31135 -0.31013 -0.29542 -0.29202 -0.27097 -0.26422 -0.26033 -0.24969 -0.22803 -0.22495 -0.20824 -0.10605 -0.07907 -0.06906 -0.04921 -0.04617 -0.02446 -0.01174 -0.00673 0.06273 0.07205 0.08882 0.09221 0.10259 0.11138 0.11979 0.12621 0.13274 0.13337 0.14096 0.15701 0.15913 0.16188 0.17170 0.17863 0.20015 0.20365 0.20871 0.22435 0.23830 0.23980 0.24104 0.25995 0.26631 0.27137 0.28068 0.28565 0.28843 0.30295 0.30544 0.31225 0.32471 0.32629 0.32966 0.33256 0.33510 0.34509 0.35810 0.36386 0.36512 0.36765 0.36843 0.37604 0.37995 0.38598 0.39479 0.39682 0.39862 0.40665 0.40933 0.41883 0.43645 0.45663 0.46877 0.48592 0.49540 0.49735 0.50191 0.50754 0.52426 0.54252 0.55033 0.56105 0.57427 0.58317 0.60659 0.60915 0.62410 0.62760 0.65356 0.65746 0.67686 0.68024 0.69478 0.69788 0.70468 0.71006 0.73634 0.74943 0.77211 0.78639 0.79437 0.80891 0.83694 0.87958 0.89477 0.90346 0.91872 0.93157 0.93610 0.95227 0.96400 0.97971 1.00540 1.02380 1.03155 1.06144 1.06881 1.08088 1.09314 1.09616 1.12363 1.15756 1.17879 1.20450 1.21796 1.23390 1.26261 1.33650 1.37840 1.41038 1.43896 1.46648 1.72923 5.83906 5.85327 5.87988 5.88155 5.88210 5.88868 5.91392 5.91806 5.95782 8.77068 8.82930 8.85076 22.22931 22.30025 22.45870 22.52164 22.53884 22.54805 22.57397 22.62264 22.63712 22.65415 22.66200 22.69243 22.74069 22.77566 31.50576 41.55016 217.66885 217.73327 217.76397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H -0.061983 -0.063398 -0.023816 -0.274635 -0.463866 0.333863 0.266451 0.316978 -0.273407 -0.374111 0.177329 -0.839184 -0.113214 -0.265333 -0.238576 -0.289596 -0.214976 -0.229631 -0.094818 0.329791 0.336704 0.235609 0.236663 0.244558 0.234542 0.257427 0.297352 0.285316 0.267961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C C C C C C C -0.061983 -0.063398 -0.023816 -0.274635 -0.134075 0.333863 0.266451 0.316978 0.063298 -0.138503 0.177329 -0.123420 -0.113214 -0.007906 -0.238576 0.007755 0.070340 0.038330 -0.094818 0.00000 7.85655809e-01 1.51462374e+00 2.26553259e-01 3.40323700e+02 -1.03130868e+01 2.10728604e+02 1.47958193e+00 -3.65282226e-02 7.52588815e+01 -4.5397 -1.5996 -0.0020 -0.0017 -0.0016 1.9286 7.9860 24.0335 66.3173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7982 24.0311 66.3169 74.9636 91.9636 110.4029 136.1046 158.3459 183.8990 191.3018 201.2071 225.0646 266.5129 283.8235 294.2985 329.0823 355.0888 360.0495 374.7527 432.4774 442.9770 451.1296 453.5869 530.8272 540.7712 577.3115 584.6620 630.5387 652.0959 657.6195 677.4828 725.0969 730.2268 745.3734 773.0547 808.3297 850.5059 860.6823 863.8133 891.3963 929.1010 942.5042 988.2909 995.1559 1005.9254 1043.8594 1077.0564 1088.9443 1100.3956 1132.4313 1138.3107 1188.5749 1220.2451 1250.0973 1267.2351 1274.9104 1342.0657 1371.4946 1383.8027 1399.0098 1407.2843 1444.4294 1461.7231 1478.6301 1481.0413 1520.9328 1546.4480 1584.1546 1586.1460 1604.8634 1610.6001 2963.9732 3035.8465 3090.8947 3137.2860 3157.3482 3177.5881 3181.9338 3185.5306 3202.9688 3476.6672 8.3291 11.5827 9.9471 6.5962 5.6631 4.4963 14.0250 6.0952 7.7835 1.1034 10.5561 5.0227 6.1765 5.6879 6.0914 4.2315 12.6003 10.8167 8.5563 6.5428 3.3746 3.7917 3.0241 6.7114 7.2805 4.0722 6.2251 6.7014 7.1128 3.8214 1.4254 3.6669 5.2771 4.4219 5.9925 1.2914 1.4374 6.3094 1.4187 6.5312 1.3432 1.3547 1.5341 1.3499 5.1971 1.5218 2.3654 3.5897 2.2911 1.4779 1.5433 2.2566 2.5405 1.3796 2.3351 1.5299 3.7784 6.1150 6.0260 1.4579 2.7699 2.4096 2.0644 1.1992 1.1849 2.2015 7.3892 9.0643 6.0324 3.9442 4.9821 1.0395 1.0977 1.0958 1.0898 1.0892 1.0958 1.0956 1.0941 1.0928 1.0769 0.0003 0.0039 0.0258 0.0218 0.0282 0.0323 0.1531 0.0900 0.1551 0.0238 0.2518 0.1499 0.2585 0.2700 0.3108 0.2700 0.9361 0.8262 0.7080 0.7210 0.3902 0.4547 0.3666 1.1142 1.2544 0.7997 1.2537 1.5698 1.7820 0.9737 0.3855 1.1359 1.6579 1.4475 2.1100 0.4972 0.6126 2.7537 0.6237 3.0576 0.6831 0.7090 0.8828 0.7877 3.0985 0.9770 1.6167 2.5080 1.6345 1.1167 1.1782 1.8783 2.2287 1.2703 2.2094 1.4651 4.0097 6.7770 6.7988 1.6811 3.2321 2.9620 2.5988 1.5448 1.5313 3.0005 10.4117 13.4023 8.9418 5.9852 7.6144 5.3806 5.9608 6.1680 6.3199 6.3972 6.5191 6.5356 6.5416 6.6056 7.6689 1.4784 0.2439 0.7793 5.7002 0.3915 0.0739 1.2087 0.0746 0.5192 0.7217 0.4033 0.6664 2.8576 0.6004 1.6116 1.8330 3.1497 6.7799 5.3279 30.8323 3.7962 12.3088 17.7082 6.5401 6.3639 0.6160 13.4157 15.5793 2.9466 6.0106 66.2806 6.2805 16.5258 20.1209 40.2131 41.7454 30.6094 18.4965 20.2021 72.0744 26.7699 4.2402 19.8156 2.6651 50.1698 6.7578 2.7916 13.6401 27.8263 35.1903 14.6482 1.5729 66.9703 27.2216 52.6201 3.0570 5.1299 27.4673 37.9446 9.3777 74.1579 135.5232 55.8862 57.4641 68.3750 429.3090 3.4233 146.8208 171.0668 47.8642 8.8051 23.9517 17.7715 22.1300 15.1046 5.8155 3.7562 2.9488 0.9794 19.4103 109.1886 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.13 0.02 0.04 0.32 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