Gaussian 09 GINC-KIMIK2031 CBGUSER 000251975 EM64L-G09RevD.01 8-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 221.5981999999999 0 1 AuxInfo=1/0/N:15,14,11,10,12,9,16,13,7,6,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s5;s7;s6;s8;s3s9;s10s13;s11;s1s12s15;s4;s9;s10;s11;s12;s14;s15;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28969.inp" -scrdir="/scratch/" chk=000251975.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251975 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 35 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 4 24 13 25 26 5 6 17 7 9 8 11 8 10 12 13 18 14 19 15 20 16 21 14 22 16 23 1.7298 1.4229 0.9833 1.4074 1.0082 1.008 1.5304 1.5227 1.1135 1.4276 1.3753 1.4308 1.3812 1.4671 1.3887 1.3869 1.4249 1.0867 1.4002 1.0894 1.4098 1.0899 1.4057 1.0872 1.4104 1.0866 1.391 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 13 25 2 2 2 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 7 7 14 6 6 15 8 8 16 3 3 9 10 10 13 11 11 16 1 1 12 2 3 3 3 4 4 4 4 4 4 5 5 5 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 24 25 26 26 5 6 17 6 17 17 7 9 9 8 11 11 8 10 10 7 12 12 13 18 18 14 19 19 15 20 20 16 21 21 9 14 14 13 22 22 16 23 23 12 15 15 110.5853 117.5895 117.6125 113.2975 112.6151 113.0628 103.1535 102.5652 112.7302 113.0884 109.9882 128.2933 121.7177 110.0487 128.7406 121.2091 108.6491 120.1575 131.1912 108.6954 120.555 130.7472 117.7788 121.1652 121.0542 119.1448 120.7841 120.0709 118.7251 121.0601 120.2144 116.9874 121.929 121.0836 119.1341 119.9725 120.7911 120.4054 119.4251 120.1641 119.2038 120.0592 120.7369 117.9873 118.6947 123.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 24 24 24 25 25 26 26 2 2 6 6 17 17 2 2 5 5 17 17 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 5 5 10 10 5 5 8 8 6 6 7 7 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 3 3 9 9 11 11 23 23 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 5 6 17 9 14 9 14 7 9 7 9 7 9 8 11 8 11 8 11 8 10 8 10 13 18 13 18 7 12 7 12 15 20 15 20 6 12 6 12 14 19 14 19 16 21 16 21 3 14 3 14 13 22 13 22 16 23 16 23 1 15 1 15 10 22 10 22 1 12 1 12 60.4965 -55.1937 -177.6868 -21.5311 162.1151 -162.5123 21.134 -124.0906 56.2288 -2.245 178.0744 119.6916 -59.989 123.7351 -56.7309 2.1949 -178.2711 -119.4976 60.0363 1.5245 -178.9601 -178.7702 0.7452 178.9844 -0.5335 -0.6628 179.8194 -1.4063 179.1004 179.0187 -0.4746 -179.2661 0.9596 0.222 -179.5523 -0.0784 179.3456 -179.5215 -0.0976 -0.5886 179.5662 178.8013 -1.044 0.3321 -179.6701 -179.0342 0.9636 -175.8602 0.4629 3.6582 179.9813 0.398 179.5491 -179.7556 -0.6045 0.1462 -179.9534 179.9224 -0.1771 179.9429 0.0411 -0.0549 -179.9567 175.9554 -3.1895 -0.337 -179.4818 179.8129 -0.286 -0.0869 179.8143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6529 LenP2D= 22066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.09D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00650 0.00768 0.01264 0.01393 0.01463 0.01573 0.01595 0.01701 0.01781 0.01816 0.01958 0.02020 0.02049 0.02099 0.02106 0.02108 0.02147 0.02169 0.02184 0.02188 0.02208 0.05461 0.07011 0.07063 0.13985 0.15434 0.15997 0.16000 0.16000 0.16000 0.16004 0.16026 0.16143 0.16876 0.20511 0.22436 0.22540 0.23125 0.23707 0.24507 0.24713 0.24948 0.25001 0.25095 0.27544 0.29256 0.29656 0.32352 0.34828 0.34890 0.34951 0.35066 0.35164 0.35203 0.35645 0.36302 0.38932 0.40408 0.40997 0.41693 0.42855 0.43877 0.44284 0.44866 0.46168 0.46291 0.46416 0.47173 0.47517 0.48708 0.50836 0.53881 RFO step: Lambda=-1.17371735D-06. 1 2 0.00074927 0.00000041 0.00008237 0.00008237 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 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.46033 2.79252 1.87473 2.63507 1.91940 1.91936 2.89518 2.89163 2.08949 2.69688 2.64053 2.70050 2.64937 2.78817 2.66693 2.66901 2.70313 2.07204 2.66377 2.07096 2.68391 2.06941 2.66475 2.06664 2.70150 2.07278 2.66460 2.06591 1.88629 2.10946 2.11024 2.06348 2.00040 2.00233 1.78784 1.78801 1.94538 1.94586 1.92276 2.23453 2.12588 1.92116 2.24861 2.11337 1.89487 2.08434 2.30378 1.89661 2.10134 2.28514 2.07601 2.10445 2.10269 2.08498 2.11311 2.08509 2.08118 2.10687 2.09511 2.04617 2.13144 2.10557 2.10101 2.10057 2.08160 2.11350 2.09078 2.07891 2.07060 2.11391 2.09868 2.06471 2.06482 2.15364 1.04213 -1.02014 -3.13141 0.00105 -3.13821 3.13965 0.00040 -2.22705 0.91792 -0.04701 3.09796 2.03572 -1.10250 2.22554 -0.92515 0.04677 -3.10392 -2.03562 1.09688 0.03119 -3.12881 -3.11353 0.00965 3.13524 -0.01579 -0.00262 3.12954 -0.03078 3.12401 3.11909 -0.00930 -3.13057 0.01960 0.00105 -3.13197 -0.00027 3.12625 -3.12029 0.00624 -0.00737 3.13686 3.11074 -0.02822 0.00871 -3.13571 -3.11634 0.02244 3.13749 -0.00642 0.00532 -3.13858 -0.00164 -3.13947 3.13736 -0.00047 0.00723 -3.13651 3.14031 -0.00344 3.13881 -0.00022 -0.00001 -3.13904 -3.13527 0.00258 0.00863 -3.13670 3.13634 -0.00782 -0.00312 3.13591 -0.00040 -0.00022 -0.00006 0.00010 0.00003 0.00004 0.00011 0.00012 -0.00009 -0.00002 0.00010 -0.00002 0.00007 0.00012 0.00004 -0.00005 0.00007 0.00003 0.00013 0.00001 0.00003 0.00001 0.00017 0.00005 -0.00003 0.00002 0.00013 0.00004 -0.00016 -0.00002 0.00001 0.00001 0.00004 0.00004 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00006 0.00015 -0.00004 -0.00011 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00009 -0.00007 -0.00002 0.00008 0.00016 -0.00023 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00159 -0.00102 -0.00027 0.00070 0.00027 0.00027 0.00039 0.00017 -0.00005 0.00021 -0.00010 0.00025 -0.00017 -0.00005 -0.00012 -0.00017 0.00019 -0.00004 0.00025 0.00003 0.00021 0.00002 0.00049 0.00002 -0.00026 -0.00004 -0.00003 0.00004 0.00034 -0.00039 -0.00044 -0.00090 -0.00025 -0.00018 -0.00007 -0.00013 0.00033 0.00035 0.00005 0.00007 -0.00012 0.00012 -0.00002 -0.00010 0.00004 0.00009 -0.00012 -0.00001 -0.00002 0.00003 -0.00001 0.00013 -0.00012 0.00003 -0.00010 0.00007 0.00000 -0.00001 0.00001 0.00035 -0.00016 -0.00019 -0.00023 0.00006 0.00016 -0.00014 0.00003 0.00011 0.00037 -0.00032 -0.00005 0.00022 0.00039 -0.00061 -0.00016 0.00036 0.00006 0.00029 0.00034 -0.00010 -0.00004 0.00157 0.00151 0.00110 0.00104 0.00159 0.00153 -0.00153 -0.00143 -0.00101 -0.00091 -0.00149 -0.00138 -0.00081 -0.00043 -0.00075 -0.00037 0.00027 0.00011 0.00019 0.00003 0.00058 0.00041 0.00049 0.00031 -0.00018 -0.00038 -0.00007 -0.00027 0.00014 0.00034 -0.00031 -0.00012 0.00023 0.00020 0.00073 0.00070 -0.00030 -0.00017 -0.00052 -0.00038 0.00016 0.00010 0.00032 0.00026 0.00006 0.00016 0.00009 0.00018 -0.00017 -0.00012 0.00003 0.00008 0.00007 0.00006 -0.00007 -0.00008 -0.00030 -0.00039 -0.00023 -0.00033 0.00017 0.00018 0.00012 0.00013 -0.00068 0.00005 0.00008 -0.00028 -0.00016 -0.00014 0.00011 0.00027 -0.00022 -0.00019 0.00020 -0.00027 0.00018 0.00034 0.00008 -0.00011 0.00000 0.00008 0.00010 -0.00001 -0.00010 0.00000 0.00006 0.00012 0.00001 0.00004 0.00024 0.00008 -0.00084 -0.00024 -0.00004 0.00028 0.00048 0.00045 -0.00026 -0.00001 -0.00041 -0.00028 -0.00003 0.00004 -0.00001 0.00001 0.00014 -0.00015 0.00006 -0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00009 0.00021 -0.00030 0.00005 0.00009 -0.00014 0.00006 0.00034 -0.00040 0.00044 0.00001 -0.00045 -0.00005 0.00016 -0.00011 0.00001 -0.00013 0.00012 0.00025 -0.00023 -0.00002 0.00016 0.00044 -0.00060 -0.00020 -0.00090 -0.00063 0.00094 0.00076 -0.00121 -0.00139 -0.00080 -0.00115 0.00003 -0.00032 -0.00050 -0.00085 0.00091 0.00118 0.00005 0.00032 0.00068 0.00095 -0.00010 -0.00011 0.00023 0.00022 0.00034 0.00037 -0.00005 -0.00002 -0.00012 0.00020 -0.00036 -0.00005 -0.00010 -0.00013 0.00020 0.00016 0.00014 -0.00023 0.00014 -0.00022 -0.00016 -0.00030 -0.00017 -0.00031 -0.00009 -0.00013 0.00030 0.00027 -0.00035 -0.00017 -0.00038 -0.00020 -0.00006 -0.00041 0.00008 -0.00027 -0.00020 -0.00016 -0.00016 -0.00013 0.00009 0.00009 0.00013 0.00012 0.00041 0.00075 0.00023 0.00057 0.00005 0.00006 0.00002 0.00002 -0.00227 -0.00098 -0.00020 0.00042 0.00011 0.00014 0.00050 0.00044 -0.00026 0.00001 0.00009 -0.00002 0.00000 0.00029 -0.00004 -0.00028 0.00019 0.00004 0.00035 0.00002 0.00010 0.00002 0.00055 0.00014 -0.00024 0.00001 0.00020 0.00012 -0.00051 -0.00006 0.00010 -0.00005 0.00023 0.00027 -0.00033 -0.00015 -0.00008 0.00007 0.00002 0.00011 -0.00013 0.00013 0.00012 -0.00024 0.00010 0.00004 -0.00014 -0.00003 -0.00002 0.00005 0.00008 0.00035 -0.00042 0.00008 -0.00002 -0.00007 0.00007 0.00033 -0.00040 0.00079 -0.00015 -0.00064 -0.00028 0.00022 0.00006 -0.00014 -0.00010 0.00023 0.00062 -0.00055 -0.00007 0.00038 0.00083 -0.00121 -0.00036 -0.00055 -0.00056 0.00122 0.00110 -0.00131 -0.00143 0.00077 0.00035 0.00114 0.00072 0.00110 0.00068 -0.00062 -0.00024 -0.00096 -0.00058 -0.00081 -0.00044 -0.00091 -0.00054 -0.00053 -0.00015 0.00060 0.00047 0.00014 0.00001 0.00046 0.00061 0.00012 0.00027 -0.00028 -0.00051 0.00013 -0.00010 0.00028 0.00011 -0.00017 -0.00033 0.00007 -0.00009 0.00056 0.00039 -0.00040 -0.00029 -0.00021 -0.00011 -0.00018 -0.00006 -0.00006 0.00006 0.00000 -0.00025 0.00017 -0.00009 -0.00037 -0.00028 -0.00013 -0.00005 0.00016 0.00015 0.00006 0.00005 0.00011 0.00037 -0.00001 0.00025 0.00023 0.00024 0.00014 0.00015 3.45807 2.79154 1.87453 2.63550 1.91952 1.91949 2.89568 2.89207 2.08923 2.69689 2.64063 2.70048 2.64937 2.78847 2.66689 2.66872 2.70333 2.07208 2.66412 2.07098 2.68401 2.06942 2.66530 2.06678 2.70125 2.07278 2.66480 2.06603 1.88578 2.10941 2.11034 2.06343 2.00063 2.00260 1.78751 1.78786 1.94530 1.94594 1.92278 2.23465 2.12575 1.92129 2.24873 2.11313 1.89497 2.08439 2.30364 1.89657 2.10132 2.28519 2.07609 2.10479 2.10227 2.08507 2.11309 2.08502 2.08124 2.10720 2.09471 2.04697 2.13128 2.10493 2.10073 2.10079 2.08166 2.11336 2.09068 2.07914 2.07122 2.11336 2.09861 2.06510 2.06565 2.15243 1.04177 -1.02069 -3.13197 0.00227 -3.13711 3.13834 -0.00104 -2.22628 0.91827 -0.04587 3.09868 2.03682 -1.10181 2.22492 -0.92539 0.04582 -3.10450 -2.03643 1.09644 0.03028 -3.12935 -3.11406 0.00950 3.13584 -0.01532 -0.00248 3.12955 -0.03031 3.12462 3.11921 -0.00904 -3.13085 0.01909 0.00118 -3.13207 0.00001 3.12637 -3.12045 0.00590 -0.00729 3.13676 3.11130 -0.02783 0.00831 -3.13600 -3.11655 0.02233 3.13731 -0.00648 0.00526 -3.13852 -0.00164 -3.13973 3.13753 -0.00056 0.00687 -3.13679 3.14017 -0.00348 3.13896 -0.00007 0.00005 -3.13899 -3.13516 0.00295 0.00863 -3.13645 3.13656 -0.00758 -0.00298 3.13606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000062 0.003038 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302940e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 4 24 13 25 26 5 6 17 7 9 8 11 8 10 12 13 18 14 19 15 20 16 21 14 22 16 23 1.8311 1.4777 0.9921 1.3944 1.0157 1.0157 1.5321 1.5302 1.1057 1.4271 1.3973 1.429 1.402 1.4754 1.4113 1.4124 1.4304 1.0965 1.4096 1.0959 1.4203 1.0951 1.4101 1.0936 1.4296 1.0969 1.41 1.0932 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 13 13 25 2 2 2 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 7 7 14 6 6 15 8 8 16 3 3 9 10 10 13 11 11 16 1 1 12 2 3 3 3 4 4 4 4 4 4 5 5 5 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 24 25 26 26 5 6 17 6 17 17 7 9 9 8 11 11 8 10 10 7 12 12 13 18 18 14 19 19 15 20 20 16 21 21 9 14 14 13 22 22 16 23 23 12 15 15 108.0764 120.8632 120.9078 118.2287 114.6142 114.7249 102.4355 102.4452 111.462 111.4897 110.1663 128.0294 121.8041 110.0746 128.836 121.0874 108.5682 119.4241 131.9969 108.6675 120.3982 130.9289 118.9466 120.5758 120.4754 119.4608 121.0723 119.4668 119.2426 120.7146 120.041 117.2371 122.1222 120.6404 120.3792 120.3539 119.2668 121.0944 119.7927 119.1125 118.6366 121.118 120.2453 118.2994 118.3057 123.3947 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 24 24 24 25 25 26 26 2 2 6 6 17 17 2 2 5 5 17 17 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 5 5 10 10 5 5 8 8 6 6 7 7 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 3 3 9 9 11 11 23 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 5 6 17 9 14 9 14 7 9 7 9 7 9 8 11 8 11 8 11 8 10 8 10 13 18 13 18 7 12 7 12 15 20 15 20 6 12 6 12 14 19 14 19 16 21 16 21 3 14 3 14 13 22 13 22 16 23 16 23 1 15 1 15 10 22 10 22 1 12 1 59.7097 -58.45 -179.4165 0.0599 -179.8062 179.8889 0.0229 -127.6004 52.5932 -2.6935 177.5001 116.6381 -63.1683 127.5139 -53.0074 2.68 -177.8413 -116.6323 62.8465 1.7871 -179.2676 -178.3923 0.5529 179.6359 -0.9046 -0.1502 179.3092 -1.7634 178.9929 178.7108 -0.533 -179.3683 1.123 0.06 -179.4487 -0.0155 179.1212 -178.7793 0.3574 -0.422 179.7288 178.2325 -1.6166 0.4988 -179.6629 -178.5529 1.2854 179.7649 -0.3676 0.3049 -179.8276 -0.0942 -179.8784 179.7575 -0.0268 0.4144 -179.7089 179.9264 -0.1969 179.8403 -0.0127 -0.0006 -179.8536 -179.6378 0.1479 0.4947 -179.7196 179.699 -0.4481 -0.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:15,14,11,10,12,9,16,13,7,6,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s5;s7;s6;s8;s3s9;s10s13;s11;s1s12s15;s4;s9;s10;s11;s12;s14;s15;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.762375 0.000000 9.443408 5.489976 0.000000 5.987929 1.422941 5.052321 0.000000 6.313993 2.458005 3.680246 1.530427 0.000000 4.482074 2.457872 6.050117 1.522744 2.382212 0.000000 5.285375 3.476100 4.196157 2.423653 1.427645 2.354805 0.000000 3.967535 3.476124 5.639534 2.420685 2.351586 1.430788 1.467070 0.000000 7.626731 3.146174 2.442066 2.615808 1.375334 3.734527 2.448318 3.662814 0.000000 5.883223 4.700163 3.721115 3.738732 2.441069 3.718697 1.388737 2.600848 2.848586 0.000000 4.002022 3.161866 7.420536 2.618942 3.742685 1.381206 3.668342 2.450078 5.069912 4.983144 0.000000 2.692712 4.701705 6.756117 3.735441 3.711972 2.447105 2.594625 1.386927 4.974255 3.286941 2.851589 0.000000 8.046483 4.472654 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41.50354 217.78796 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 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-0.00601 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97430 1.00995 1.08583 0.92585 1.79148 1.79556 1.80203 0.22775 0.22749 0.22769 0.78547 0.83661 0.91104 0.70240 0.79141 0.96281 1.13230 0.85952 0.94459 0.89042 1.34732 1.13106 0.98367 0.55379 0.39148 0.18779 1.15913 0.83124 0.82330 0.77588 0.94784 0.98820 1.19775 0.19147 0.18568 0.55029 1.17435 0.81393 0.73543 0.63723 0.89143 0.83047 0.86393 0.10138 0.11170 0.17608 1.17436 0.81367 0.75536 0.40152 0.93453 0.90157 0.76622 -0.11031 -0.10107 0.19977 1.17433 0.81373 0.75246 0.39896 0.92248 0.90349 0.78783 -0.06634 -0.09609 0.20881 1.17426 0.81375 0.74914 0.43271 0.90422 0.92401 0.81432 -0.05556 -0.13257 0.21750 1.17434 0.81368 0.75689 0.43127 0.92546 0.92267 0.76927 -0.07385 -0.16004 0.20728 1.17424 0.81400 0.74060 0.57898 0.93547 0.91928 0.81000 0.19610 0.18605 0.24802 1.17433 0.81400 0.75037 0.53791 0.92781 0.94246 0.76502 0.08155 0.14522 0.23537 1.17434 0.81399 0.75091 0.55732 0.92728 0.94781 0.76030 0.02783 0.20804 0.23113 1.17428 0.81397 0.74494 0.53696 0.90498 0.94902 0.79947 0.01864 0.21484 0.23062 1.17443 0.81406 0.77010 0.31305 0.82794 0.94931 0.78253 -0.06282 -0.20355 0.17725 1.17429 0.81412 0.74479 0.53220 0.92388 0.90970 0.81492 0.14639 0.10640 0.26305 1.17433 0.81409 0.75030 0.50703 0.94737 0.89716 0.79139 0.16862 -0.04423 0.22854 1.17439 0.81392 0.75496 0.61062 0.85788 0.89768 0.83477 -0.02567 -0.01632 0.24566 0.50957 0.24233 0.51736 0.22177 0.51930 0.23876 0.51662 0.21925 0.51550 0.21806 0.51889 0.25102 0.51430 0.23065 0.48932 0.16851 0.50412 0.20057 0.50446 0.20340 -3.9937 0.3687 -1.2334 4.1961 -83.6332 -98.0341 -101.1551 -7.2090 5.8186 -2.0080 10.6410 -3.7600 -6.8810 -7.2090 5.8186 -2.0080 -231.9468 15.3223 -13.9147 -38.7721 -33.2870 -26.1163 -24.8460 -21.2280 -4.1189 5.1346 -4142.4054 -1360.5832 -153.4778 -290.0566 195.4457 -206.7816 23.8752 35.3424 56.4625 -937.1784 -893.2847 -226.2875 -20.7236 18.9758 -39.3158 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 0 221.5981999999999 AuxInfo=1/0/N:15,14,11,10,12,9,16,13,7,6,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s5;s7;s6;s8;s3s9;s10s13;s11;s1s12s15;s4;s9;s10;s11;s12;s14;s15;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.971452 0.000000 9.611832 5.531757 0.000000 6.125878 1.477739 5.081289 0.000000 6.448668 2.533155 3.713610 1.532065 0.000000 4.612025 2.533128 6.089479 1.530185 2.387284 0.000000 5.416932 3.572532 4.236370 2.427232 1.427127 2.359833 0.000000 4.096240 3.572199 5.686521 2.425854 2.356823 1.429043 1.475437 0.000000 7.782063 3.204716 2.451124 2.633896 1.397310 3.760743 2.468006 3.690722 0.000000 6.031146 4.808488 3.741925 3.758963 2.450981 3.748346 1.411280 2.637245 2.857179 0.000000 4.114340 3.224233 7.479234 2.645305 3.768440 1.401986 3.693614 2.465100 5.115956 5.033950 0.000000 2.791013 4.819420 6.828947 3.764844 3.742677 2.465677 2.627186 1.412377 5.027192 3.345047 2.867698 0.000000 8.227796 4.550101 1.394421 3.904659 2.435858 4.765565 2.842019 4.294266 1.430437 2.472265 6.164962 5.441151 0.000000 7.439091 5.194609 2.450060 4.323918 2.805726 4.741521 2.436296 3.867559 2.467638 1.409607 6.111636 4.731859 1.429570 0.000000 2.791037 4.559212 8.389921 3.904582 4.761085 2.434775 4.287326 2.833717 6.154993 5.443832 1.420262 2.483035 7.019942 6.700125 0.000000 1.831130 5.173819 8.075911 4.296390 4.711948 2.780962 3.841297 2.409626 6.080869 4.725337 2.434112 1.410126 6.681838 6.090327 1.410045 0.000000 6.654601 2.027320 5.386977 1.105712 2.193047 2.191734 3.160368 3.159497 3.012258 4.419712 3.024329 4.426214 4.326739 4.877208 4.327396 4.850075 0.000000 8.607788 3.100892 2.704061 2.910850 2.171047 4.296626 3.461324 4.524892 1.096477 3.953622 5.545515 5.912976 2.199849 3.466510 6.730556 6.845613 3.060200 0.000000 5.621063 5.698506 4.617767 4.615370 3.454196 4.295807 2.188425 2.968437 3.953004 1.095904 5.431781 3.196650 3.459043 2.169752 5.565289 4.602718 5.288202 5.049460 0.000000 4.975861 3.134191 7.988972 2.931674 4.314071 2.175571 4.533633 3.460337 5.554389 5.922897 1.095083 3.962774 6.748936 6.884753 2.184853 3.430546 3.082877 5.786067 6.419159 0.000000 2.913976 5.710246 6.912042 4.623789 4.294992 3.470212 2.966559 2.198503 5.432816 3.208142 3.961087 1.093616 5.569548 4.610634 3.466104 2.180905 5.296339 6.417797 2.707548 5.056147 0.000000 8.071974 6.268677 2.679107 5.419785 3.902540 5.776482 3.430891 4.793005 3.457759 2.174065 7.123753 5.481013 2.184623 1.096866 7.613167 6.877997 5.956509 4.370118 2.493696 7.936538 5.171288 0.000000 2.906733 5.325985 9.459294 4.826159 5.801895 3.433926 5.379615 3.926644 7.188186 6.530093 2.194799 3.462950 8.096390 7.792954 1.093230 2.176304 5.155573 7.705098 6.611656 2.533496 4.352493 8.701113 0.000000 6.795616 0.992063 5.571041 2.019323 2.716352 2.707944 3.532425 3.527969 3.390116 4.675044 3.393150 4.678629 4.573786 5.096154 4.568134 5.065863 2.861315 3.432692 5.499883 3.445325 5.507011 6.125461 5.344483 0.000000 10.257763 5.491492 1.015704 5.232122 4.048982 6.423874 4.842430 6.230344 2.663604 4.570702 7.775063 7.468415 2.104562 3.375126 8.807163 8.638855 5.424488 2.484425 5.517043 8.158898 7.662671 3.692289 9.847916 5.609663 0.000000 10.076515 6.478045 1.015679 5.973762 4.536490 6.867347 4.831421 6.305920 3.376417 4.065861 8.267540 7.331035 2.104992 2.663291 9.084030 8.643721 6.310742 3.716990 4.767345 8.846558 7.272267 2.457614 10.167825 6.457174 1.743320 0.000000 1.0203654 0.2552838 0.2066855 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6506 LenP2D= 21920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.10D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1090.24746878154 -1090.32152536727 -0.074056585725 -1090.48599025453 -0.164464887269 -1090.49284512701 -0.006854872478 -1090.50716271387 -0.014317586855 -1090.50861709728 -0.001454383408 -1090.50869158264 -0.000074485367 -1090.50869927536 -0.000007692720 -1090.50870151398 -0.000002238613 -1090.50877788424 -0.000076370261 -1090.50877804895 -0.000000164713 -1090.50877798566 0.000000063289 -1090.50877819491 -0.000000209250 -1090.50877819921 -0.000000004296 -1090.50877819939 -0.000000000184 -1090.50877819941 -0.000000000018 -1090.50877819941 0.000000000005 -1090.50877820 17 1.086856055742e+03 -4.753471403904e+03 1.480293965113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57125254e+00 1.45040299e-01 -4.85258308e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.035445382 0.028051770 -0.005152456 -0.004713766 -0.032494545 -0.013589100 0.007469525 -0.000069721 -0.006064675 -0.000482347 0.013570382 0.011703220 0.018115015 0.003281417 0.004966102 -0.013365182 0.008561484 0.004375058 0.006787996 -0.012136325 0.002919079 -0.009911777 -0.011861526 0.002679199 -0.008703355 0.003932542 -0.000467212 -0.000219553 0.009898973 -0.002739146 0.006429130 -0.007472086 0.001255011 0.004187327 0.004394894 -0.000997765 -0.016331994 -0.006338773 0.004735589 0.001259374 0.004013589 -0.000242565 0.005208545 -0.012096372 0.001221474 -0.020757360 -0.007059294 0.001640172 0.000837842 0.005055828 -0.002931778 -0.003569816 -0.005006637 0.001194152 0.001132416 0.004319592 -0.000834143 0.000609635 -0.003364391 0.000678340 0.000733305 0.004650201 -0.000800475 -0.004937892 0.004609196 -0.000511166 0.003580895 0.000402969 -0.000210508 0.000674296 0.003120984 -0.004876762 -0.004049902 -0.011065150 0.002745524 -0.005427740 0.011101000 -0.000695169 0.035445382 0.009261385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1090.52014616764 -1090.52031292093 -0.000166753290 -1090.52030504319 0.000007877743 -1090.52031691752 -0.000011874332 -1090.52036806588 -0.000051148365 -1090.52036671690 0.000001348981 -1090.52036857559 -0.000001858686 -1090.52036855472 0.000000020867 -1090.52036860013 -0.000000045410 -1090.52036860034 -0.000000000205 -1090.52036860048 -0.000000000141 -1090.52036860048 -0.000000000005 -1090.52036860 12 1.086087082234e+03 -4.721939116500e+03 1.465028741030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697019 -18.764404 -14.018676 -9.965537 -9.962184 -9.961678 -9.923428 -9.916250 -9.915663 -9.915369 -9.913783 -9.912989 -9.912467 -9.909531 -9.909018 -9.907610 -9.176047 -7.001721 -6.988137 -6.987796 -0.930155 -0.851067 -0.813867 -0.788410 -0.754058 -0.714473 -0.696977 -0.675980 -0.647129 -0.617452 -0.584013 -0.547026 -0.536205 -0.526070 -0.487670 -0.478890 -0.463886 -0.442464 -0.424157 -0.413709 -0.400281 -0.398093 -0.391383 -0.389079 -0.376224 -0.349897 -0.344086 -0.341809 -0.338641 -0.315047 -0.309601 -0.299393 -0.278861 -0.276474 -0.263414 -0.236980 -0.235568 -0.224945 -0.213320 -0.173246 -0.065096 -0.058860 -0.033388 -0.011170 0.001933 0.048885 0.052997 0.077858 0.091801 0.095414 0.102575 0.125249 0.130407 0.131213 0.138097 0.141232 0.155226 0.160595 0.180721 0.181021 0.205991 0.206605 0.218171 0.221739 0.246744 0.252820 0.263862 0.265055 0.277670 0.280931 0.283401 0.295165 0.311809 0.313833 0.327641 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97458 1.01035 1.08683 0.92940 1.79035 1.79504 1.80220 0.22831 0.22796 0.22798 0.76491 0.82455 0.90949 0.73136 0.82174 0.98115 1.13240 0.85943 0.95060 0.90711 1.34641 1.09600 0.98228 0.56039 0.39491 0.20499 1.15902 0.83141 0.81054 0.75824 0.94912 0.98811 1.21834 0.19353 0.23454 0.55883 1.17440 0.81391 0.73367 0.64887 0.88508 0.81299 0.86745 0.11243 0.09799 0.18851 1.17438 0.81372 0.75320 0.42464 0.92644 0.89815 0.76674 -0.11297 -0.09831 0.20262 1.17435 0.81376 0.75109 0.42166 0.91429 0.90120 0.78485 -0.06384 -0.10105 0.21171 1.17428 0.81378 0.74694 0.45529 0.89673 0.91830 0.81414 -0.06508 -0.13839 0.22075 1.17437 0.81371 0.75509 0.45586 0.91647 0.91814 0.76746 -0.07027 -0.16412 0.21199 1.17427 0.81404 0.73868 0.59126 0.92334 0.91266 0.81241 0.22154 0.17649 0.25710 1.17437 0.81403 0.74994 0.55016 0.91916 0.93514 0.76126 0.07830 0.14482 0.23919 1.17437 0.81401 0.75088 0.56748 0.91604 0.94358 0.75710 0.02873 0.20448 0.23489 1.17431 0.81401 0.74571 0.54824 0.89489 0.94596 0.79400 0.01500 0.21278 0.23486 1.17445 0.81410 0.76936 0.30693 0.82726 0.94603 0.77857 -0.06406 -0.27230 0.17319 1.17432 0.81415 0.74398 0.54749 0.91722 0.90011 0.81277 0.16334 0.10387 0.26767 1.17437 0.81412 0.75133 0.52262 0.94521 0.88782 0.78535 0.16318 -0.03989 0.23450 1.17453 0.81393 0.75214 0.64514 0.82588 0.87156 0.82422 -0.03635 -0.02916 0.24596 0.51136 0.23817 0.51344 0.23396 0.51608 0.24636 0.51376 0.22473 0.51185 0.22374 0.51486 0.26547 0.51153 0.23329 0.48726 0.17320 0.49489 0.19307 0.49513 0.19585 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 Cl O N C C C C C C C C C C C C C H H H H H H H H H H -0.074046 -0.434510 -0.701692 -0.335305 0.251394 0.191974 0.163238 0.221304 -0.621789 -0.366373 -0.391554 -0.379750 0.546480 -0.444899 -0.238600 -0.087854 0.250474 0.252591 0.237563 0.261510 0.264408 0.219666 0.255179 0.339538 0.312034 0.309020 0.00000 -1.96359219e+00 1.65191092e-01 -1.37267766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9910 0.4199 -0.3489 5.0207 -81.4554 -98.6819 -101.6983 -9.2655 1.1086 -1.4437 12.4898 -4.7367 -7.7531 -9.2655 1.1086 -1.4437 -277.4451 16.2762 -10.7530 -43.8309 -33.2106 0.8509 -27.8063 -22.2152 -4.7139 3.5418 -4172.4645 -1416.3864 -151.4474 -368.6554 40.5391 -233.8291 28.0826 14.8446 55.7054 -967.5696 -924.0240 -232.9530 -13.5517 13.4914 -46.5641 0 -1090.5203686 5.728E-9 1.37E-4 9.2858754,-3.521632,-5.7642434,-6.8886455,0.8241877,-1.0733295 C01 [X(C13H10Cl1N1O1)] -1.9635922 0.1651911 -0.1372678 @ -0.000328672 -0.000234272 0.000041423 0.000015341 0.000029084 0.000151757 -0.000076467 -0.000027658 -0.000028329 -0.000034881 -0.000265588 -0.000210863 0.000040210 0.000108059 0.000041997 0.000002029 0.000106145 0.000035755 -0.000106593 -0.000048586 -0.000006899 0.000141852 0.000062566 0.000022224 0.000016162 -0.000032400 0.000011915 0.000111811 0.000012838 -0.000008602 0.000011028 -0.000057338 -0.000016010 -0.000263465 -0.000263482 0.000031236 0.000038927 0.000100293 -0.000003523 -0.000136063 -0.000052518 -0.000013010 -0.000189021 -0.000078654 0.000023585 0.000736573 0.000515543 -0.000092271 -0.000009465 0.000004870 -0.000093270 -0.000053738 -0.000000885 0.000005973 -0.000001997 0.000014555 -0.000001363 0.000050954 -0.000002178 0.000003817 0.000027650 0.000051977 -0.000011057 0.000004957 0.000027507 0.000009774 0.000028112 -0.000035814 0.000009652 -0.000002795 0.000063371 0.000083617 -0.000002410 -0.000036056 0.000009609 -0.000020040 0.000038620 0.000002860 221.5981999999999 AuxInfo=1/0/N:15,14,11,10,12,9,16,13,7,6,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s5;s7;s6;s8;s3s9;s10s13;s11;s1s12s15;s4;s9;s10;s11;s12;s14;s15;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000251975 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:15,14,11,10,12,9,16,13,7,6,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s5;s7;s6;s8;s3s9;s10s13;s11;s1s12s15;s4;s9;s10;s11;s12;s14;s15;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29429.inp" -scrdir="/scratch/" chk=000251975-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251975 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 35 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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| 0.000725 0.000143 0.006555 0.002548 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.216792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.3029306329 188 436 188 60 60 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 26 26 26 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 0 221.5981999999999 AuxInfo=1/0/N:15,14,11,10,12,9,16,13,7,6,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s5;s7;s6;s8;s3s9;s10s13;s11;s1s12s15;s4;s9;s10;s11;s12;s14;s15;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.971451 0.000000 9.611832 5.531757 0.000000 6.125878 1.477739 5.081290 0.000000 6.448668 2.533154 3.713611 1.532065 0.000000 4.612025 2.533128 6.089480 1.530185 2.387285 0.000000 5.416932 3.572531 4.236370 2.427232 1.427127 2.359834 0.000000 4.096239 3.572200 5.686522 2.425855 2.356824 1.429044 1.475438 0.000000 7.782063 3.204716 2.451125 2.633896 1.397310 3.760743 2.468006 3.690722 0.000000 6.031146 4.808488 3.741926 3.758963 2.450982 3.748347 1.411280 2.637244 2.857179 0.000000 4.114340 3.224232 7.479234 2.645304 3.768440 1.401985 3.693614 2.465100 5.115955 5.033949 0.000000 2.791013 4.819420 6.828947 3.764844 3.742677 2.465677 2.627186 1.412376 5.027192 3.345047 2.867698 0.000000 8.227796 4.550100 1.394422 3.904659 2.435858 4.765565 2.842019 4.294267 1.430436 2.472265 6.164961 5.441151 0.000000 7.439092 5.194609 2.450060 4.323919 2.805726 4.741522 2.436296 3.867559 2.467638 1.409608 6.111636 4.731860 1.429570 0.000000 2.791036 4.559212 8.389921 3.904582 4.761085 2.434775 4.287326 2.833717 6.154993 5.443832 1.420262 2.483035 7.019942 6.700126 0.000000 1.831130 5.173819 8.075911 4.296390 4.711948 2.780961 3.841297 2.409625 6.080869 4.725336 2.434112 1.410125 6.681838 6.090327 1.410045 0.000000 6.654601 2.027320 5.386977 1.105712 2.193047 2.191734 3.160368 3.159498 3.012258 4.419712 3.024328 4.426214 4.326739 4.877209 4.327396 4.850075 0.000000 8.607787 3.100892 2.704061 2.910851 2.171047 4.296626 3.461323 4.524892 1.096476 3.953622 5.545514 5.912976 2.199849 3.466510 6.730556 6.845613 3.060200 0.000000 5.621063 5.698505 4.617766 4.615370 3.454196 4.295807 2.188425 2.968437 3.953003 1.095903 5.431781 3.196650 3.459043 2.169752 5.565289 4.602718 5.288202 5.049460 0.000000 4.975861 3.134191 7.988972 2.931674 4.314071 2.175570 4.533633 3.460337 5.554388 5.922897 1.095083 3.962774 6.748936 6.884754 2.184853 3.430546 3.082877 5.786067 6.419159 0.000000 2.913976 5.710246 6.912042 4.623789 4.294992 3.470212 2.966559 2.198503 5.432815 3.208142 3.961087 1.093617 5.569548 4.610634 3.466105 2.180905 5.296339 6.417796 2.707548 5.056147 0.000000 8.071974 6.268676 2.679107 5.419786 3.902540 5.776482 3.430891 4.793005 3.457759 2.174065 7.123752 5.481013 2.184624 1.096866 7.613168 6.877996 5.956510 4.370118 2.493695 7.936538 5.171287 0.000000 2.906732 5.325985 9.459294 4.826159 5.801895 3.433925 5.379615 3.926643 7.188186 6.530093 2.194799 3.462950 8.096389 7.792954 1.093229 2.176304 5.155572 7.705098 6.611655 2.533496 4.352493 8.701112 0.000000 6.795616 0.992063 5.571042 2.019323 2.716352 2.707945 3.532425 3.527970 3.390116 4.675044 3.393150 4.678629 4.573786 5.096154 4.568134 5.065863 2.861315 3.432692 5.499883 3.445325 5.507011 6.125461 5.344483 0.000000 10.257763 5.491492 1.015705 5.232123 4.048983 6.423875 4.842430 6.230345 2.663605 4.570703 7.775063 7.468416 2.104563 3.375127 8.807164 8.638855 5.424488 2.484425 5.517043 8.158898 7.662672 3.692290 9.847916 5.609663 0.000000 10.076515 6.478044 1.015679 5.973762 4.536490 6.867347 4.831420 6.305920 3.376417 4.065861 8.267540 7.331034 2.104991 2.663290 9.084030 8.643721 6.310742 3.716990 4.767345 8.846558 7.272266 2.457614 10.167825 6.457174 1.743320 0.000000 C13H10ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:15,14,11,10,12,9,16,13,7,6,8,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26ClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s5;s7;s6;s8;s3s9;s10s13;s11;s1s12s15;s4;s9;s10;s11;s12;s14;s15;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0203655 0.2552838 0.2066855 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= 7260 NPrTT= 36950 LenC2= 6506 LenP2D= 21920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.10D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1090.27972026397 -1090.34301368957 -0.063293425598 -1090.49768853643 -0.154674846859 -1090.50528989477 -0.007601358343 -1090.51861532477 -0.013325429994 -1090.52011024561 -0.001494920845 -1090.52020214752 -0.000091901911 -1090.52020729791 -0.000005150389 -1090.52020995564 -0.000002657726 -1090.52039147106 -0.000181515420 -1090.52039170588 -0.000000234825 -1090.52039160404 0.000000101839 -1090.52039183760 -0.000000233558 -1090.52039184361 -0.000000006009 -1090.52039184382 -0.000000000211 -1090.52039184385 -0.000000000026 -1090.52039184385 -0.000000000002 -1090.52039184 17 1.086086939896e+03 -4.721938916171e+03 1.465028653799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207661. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 8.72D+02 2.06D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 1.16D+02 2.24D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 8.79D-01 1.34D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 8.66D-04 4.08D-03. 65 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 2.24D-07 4.14D-05. 11 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 2.26D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 3.88D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.959 9.477 165.984 -0.088 -6.067 69.881 556.763 16.440 356.848 0.017 -19.083 109.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.900S Thu Feb 8 09:15:23 2018 -100.69702 -18.76440 -14.01868 -9.96554 -9.96219 -9.96168 -9.92343 -9.91625 -9.91567 -9.91537 -9.91379 -9.91299 -9.91247 -9.90953 -9.90902 -9.90761 -9.17605 -7.00173 -6.98814 -6.98780 -0.93015 -0.85107 -0.81387 -0.78841 -0.75406 -0.71447 -0.69698 -0.67598 -0.64713 -0.61745 -0.58401 -0.54703 -0.53621 -0.52607 -0.48767 -0.47889 -0.46389 -0.44246 -0.42416 -0.41371 -0.40028 -0.39810 -0.39138 -0.38908 -0.37622 -0.34990 -0.34409 -0.34181 -0.33864 -0.31505 -0.30960 -0.29939 -0.27886 -0.27648 -0.26341 -0.23698 -0.23557 -0.22494 -0.21332 -0.17325 -0.06510 -0.05886 -0.03339 -0.01117 0.00193 0.04888 0.05300 0.07786 0.09180 0.09541 0.10258 0.12525 0.13041 0.13122 0.13810 0.14123 0.15523 0.16059 0.18072 0.18102 0.20599 0.20661 0.21817 0.22174 0.24676 0.25282 0.26385 0.26508 0.27765 0.28095 0.28340 0.29517 0.31182 0.31381 0.32764 0.32920 0.33494 0.34461 0.34881 0.35725 0.36159 0.37214 0.37417 0.38151 0.38410 0.38829 0.40573 0.40812 0.41084 0.42110 0.43036 0.44045 0.44751 0.45012 0.45219 0.46352 0.47990 0.50390 0.50831 0.52074 0.52768 0.53684 0.54898 0.56282 0.59611 0.60804 0.62261 0.63583 0.64169 0.66483 0.67560 0.69515 0.69870 0.70630 0.72423 0.74411 0.75881 0.79181 0.80164 0.82243 0.84294 0.84955 0.86790 0.89739 0.91515 0.94263 0.95993 0.96334 0.97885 1.00224 1.00814 1.02820 1.03571 1.07574 1.12310 1.14351 1.15893 1.17446 1.18603 1.21000 1.22476 1.28833 1.34023 1.39774 1.41898 1.43821 1.46787 1.64884 5.88100 5.91423 5.91673 8.82124 22.25034 22.43550 22.51210 22.56847 22.58930 22.61836 22.64654 22.67575 22.70646 22.72696 22.73273 22.78695 22.81758 31.48409 41.49004 217.72462 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 Cl O N C C C C C C C C C C C C C H H H H H H H H H H -0.074049 -0.434494 -0.701691 -0.335104 0.251144 0.191685 0.163164 0.221311 -0.621594 -0.366356 -0.391511 -0.379742 0.546480 -0.444843 -0.238517 -0.087862 0.250470 0.252588 0.237558 0.261534 0.264433 0.219634 0.255159 0.339548 0.312037 0.309018 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 Cl O N C C C C C C C C C C C C C -0.074049 -0.094946 -0.080636 -0.084634 0.251144 0.191685 0.163164 0.221311 -0.369006 -0.128798 -0.129977 -0.115309 0.546480 -0.225209 0.016642 -0.087862 0.00000 -1.93373086e+00 -3.80304406e-01 1.34054553e-01 2.87958805e+02 9.47746116e+00 1.65984322e+02 -8.75729228e-02 -6.06697903e+00 6.98813912e+01 -3.7947 -0.0006 0.0005 0.0011 4.8963 6.0633 59.6104 81.8663 120.4067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.6078 81.8655 120.4045 129.6816 164.0847 192.4088 248.5560 271.5919 309.3026 338.2444 348.3530 371.5333 382.9607 386.1349 408.4075 427.8655 446.2842 471.2095 549.0659 554.1510 576.2279 600.6390 637.7621 674.0198 718.2940 733.1939 763.7773 782.7285 810.5423 821.8193 836.9760 877.7770 880.0878 927.7810 945.6567 950.0985 967.7722 1006.2796 1034.2511 1058.3143 1108.3103 1124.8863 1156.8323 1179.6644 1198.4680 1203.2027 1228.3039 1264.0268 1290.1837 1328.5579 1354.5127 1373.4718 1394.2530 1409.4736 1458.0102 1473.1709 1499.9136 1580.5091 1593.3202 1609.2137 1637.8341 1645.8583 3024.3881 3120.2376 3129.4476 3144.7432 3144.9114 3162.3806 3175.9754 3546.0424 3565.1019 3705.4392 5.5384 6.2228 5.6499 5.3333 4.6096 5.0353 5.6344 5.0854 7.4334 4.2843 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