Gaussian 09 GINC-KIMIK2019 CBGUSER 000236132 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.9256999999999 0 1 AuxInfo=1/0/N:9,10,6,7,15,11,12,14,13,8,1,2,4,3,5/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClClClNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s12;s4s11;s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11396.inp" -scrdir="/scratch/" chk=000236132.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 000236132 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 35 35 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 9 10 13 14 6 7 8 9 16 17 10 18 19 11 12 20 21 22 23 14 24 13 25 15 15 26 1.7863 1.7862 1.7289 1.7289 1.4807 1.4806 1.3981 1.5333 1.1178 1.1152 1.5333 1.1178 1.1152 1.4201 1.4202 1.1058 1.1079 1.1058 1.1079 1.3895 1.0882 1.3895 1.0882 1.3961 1.3961 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 9 9 16 5 5 5 10 10 18 5 5 11 1 1 1 6 6 20 2 2 2 7 7 22 8 8 14 8 8 13 3 3 12 4 4 11 13 13 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 9 16 17 16 17 17 10 18 19 18 19 19 11 12 12 6 20 21 20 21 21 7 22 23 22 23 23 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 116.4482 121.7718 121.7779 110.2921 110.357 109.8039 110.2843 110.3733 105.6361 110.3861 110.3012 109.7564 110.2821 110.3803 105.6349 120.4892 120.4922 119.0185 107.8337 108.1788 108.2535 112.4134 112.1963 107.8207 107.8364 108.174 108.2501 112.4204 112.1944 107.8204 118.9639 121.225 119.8103 118.9639 121.2242 119.8109 118.3805 118.3097 123.3099 118.3803 118.3096 123.3101 116.4336 121.7832 121.7832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 11 11 8 8 24 24 8 8 25 25 3 3 12 12 4 4 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 9 16 17 9 16 17 10 18 19 10 18 19 11 12 11 12 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 14 24 14 24 13 25 13 25 4 15 4 15 3 15 3 15 14 26 14 26 13 26 13 26 94.163 -143.7345 -27.6839 -86.3614 35.7411 151.7918 93.598 -144.2766 -28.2878 -85.8777 36.2478 152.2365 0.9272 -179.1636 -179.6251 0.2842 -179.1092 -59.9524 61.7715 58.7454 177.9022 -60.3739 -57.5998 61.557 -176.7191 -179.1006 -59.9438 61.7836 58.7628 177.9196 -60.353 -57.5838 61.573 -176.6997 179.9498 -0.3743 0.0392 179.7151 -179.833 -0.1908 0.0776 179.7197 179.954 -0.1116 0.2734 -179.7922 179.9424 -0.1338 0.295 -179.7811 179.9895 -0.0113 0.0655 -179.9353 179.995 -0.0042 0.0605 -179.9386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 8256 NPrTT= 39125 LenC2= 7060 LenP2D= 22042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00333 0.00625 0.00910 0.00919 0.01797 0.01882 0.01968 0.02031 0.02128 0.02141 0.02168 0.02185 0.02192 0.02585 0.04196 0.04498 0.04653 0.05390 0.05446 0.05504 0.05730 0.05734 0.09072 0.09130 0.12693 0.12864 0.14942 0.15795 0.16000 0.16000 0.16000 0.16000 0.16106 0.17351 0.21442 0.21902 0.22270 0.22967 0.23523 0.23650 0.24993 0.24999 0.25000 0.25000 0.25446 0.26473 0.27231 0.28723 0.29120 0.29634 0.31790 0.32059 0.32113 0.32484 0.32629 0.32828 0.32935 0.33050 0.33083 0.34495 0.34865 0.35026 0.35053 0.35367 0.40890 0.41030 0.44344 0.46061 0.46602 0.48160 0.48450 RFO step: Lambda=-6.97848075D-07. 1 2 3 0.00174098 0.00000159 0.00000000 0.00000133 0.00000098 0.00000098 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 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 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 3.56683 3.56680 3.44710 3.44708 2.78610 2.78604 2.66140 2.91294 2.08673 2.08658 2.91295 2.08672 2.08659 2.70314 2.70314 2.07907 2.07742 2.07908 2.07742 2.65102 2.06241 2.65103 2.06242 2.66017 2.66016 2.06135 2.04514 2.11898 2.11907 1.93899 1.93726 1.90325 1.92172 1.90213 1.85836 1.93915 1.93719 1.90323 1.92166 1.90218 1.85828 2.11077 2.11085 2.06156 1.90476 1.84945 1.85101 1.95790 1.96636 1.92730 1.90473 1.84943 1.85104 1.95796 1.96632 1.92730 2.08475 2.12575 2.07267 2.08473 2.12578 2.07267 2.05953 2.06365 2.15999 2.05952 2.06367 2.15997 2.01533 2.13391 2.13394 1.66524 -2.47347 -0.43154 -1.47720 0.66727 2.70921 1.66416 -2.47456 -0.43278 -1.47659 0.66788 2.70966 0.04781 -3.09388 -3.09466 0.04684 3.14078 -1.09827 1.08961 0.98738 3.03152 -1.06379 -1.04495 0.99918 -3.09613 3.14081 -1.09825 1.08965 0.98742 3.03155 -1.06374 -1.04481 0.99931 -3.09598 -3.13776 0.00766 0.00392 -3.13384 -3.13756 0.00781 0.00394 -3.13387 3.14061 -0.00832 -0.00469 3.12956 3.14062 -0.00834 -0.00464 3.12959 3.13847 -0.00311 0.00425 -3.13733 3.13848 -0.00313 0.00424 -3.13737 0.00011 0.00012 -0.00028 -0.00028 0.00006 0.00007 -0.00007 -0.00013 0.00001 -0.00005 -0.00013 0.00001 -0.00005 0.00006 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00001 0.00007 0.00001 0.00009 0.00009 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00001 0.00008 0.00000 -0.00003 -0.00006 -0.00001 0.00001 0.00007 0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00004 0.00002 -0.00005 0.00004 0.00002 -0.00005 0.00005 -0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00027 -0.00091 -0.00091 0.00019 0.00020 -0.00022 -0.00028 0.00015 0.00010 -0.00028 0.00015 0.00010 -0.00001 -0.00001 0.00002 0.00007 0.00002 0.00007 -0.00014 -0.00007 -0.00014 -0.00007 0.00000 0.00001 -0.00012 -0.00006 0.00004 0.00003 0.00009 -0.00016 -0.00008 -0.00009 0.00044 -0.00019 0.00007 -0.00015 -0.00008 -0.00009 0.00043 -0.00018 -0.00007 -0.00008 0.00016 -0.00038 0.00007 0.00017 0.00030 -0.00001 -0.00017 -0.00037 0.00008 0.00017 0.00030 0.00000 -0.00017 -0.00013 -0.00006 0.00019 -0.00013 -0.00006 0.00019 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00004 0.00002 0.00002 0.00096 0.00079 0.00041 0.00108 0.00091 0.00053 0.00112 0.00095 0.00059 0.00101 0.00083 0.00048 -0.00045 -0.00043 -0.00032 -0.00031 0.00019 0.00022 0.00022 0.00040 0.00043 0.00043 0.00042 0.00046 0.00046 0.00017 0.00021 0.00020 0.00038 0.00042 0.00041 0.00040 0.00043 0.00043 -0.00007 -0.00008 -0.00009 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 0.00009 0.00018 0.00011 0.00019 0.00009 0.00018 0.00009 0.00017 -0.00001 -0.00001 -0.00009 -0.00009 -0.00001 -0.00001 -0.00009 -0.00009 0.00060 0.00061 -0.00037 -0.00037 0.00007 0.00009 -0.00002 -0.00030 -0.00005 -0.00026 -0.00030 -0.00005 -0.00027 0.00015 0.00016 -0.00005 -0.00007 -0.00005 -0.00008 0.00026 0.00008 0.00026 0.00007 0.00020 0.00020 0.00013 -0.00010 0.00004 0.00006 0.00004 0.00015 -0.00039 0.00019 0.00005 -0.00006 -0.00001 0.00018 -0.00038 0.00023 0.00002 -0.00004 0.00006 0.00009 -0.00015 -0.00011 -0.00018 -0.00030 0.00040 0.00008 0.00006 -0.00010 -0.00018 -0.00031 0.00038 0.00010 0.00005 0.00022 -0.00024 0.00002 0.00022 -0.00023 0.00001 0.00020 0.00010 -0.00031 0.00020 0.00010 -0.00031 0.00033 -0.00016 -0.00016 0.00078 0.00116 0.00094 0.00115 0.00153 0.00131 0.00111 0.00152 0.00134 0.00073 0.00115 0.00097 -0.00148 -0.00147 -0.00109 -0.00109 -0.00078 -0.00084 -0.00038 -0.00113 -0.00119 -0.00073 -0.00120 -0.00126 -0.00080 -0.00083 -0.00089 -0.00045 -0.00122 -0.00127 -0.00083 -0.00130 -0.00136 -0.00092 0.00002 -0.00033 0.00002 -0.00033 -0.00003 -0.00037 -0.00002 -0.00037 0.00005 0.00000 0.00039 0.00034 0.00005 0.00001 0.00039 0.00035 -0.00004 -0.00005 0.00000 -0.00001 -0.00006 -0.00005 -0.00001 0.00000 0.00033 0.00034 -0.00129 -0.00129 0.00026 0.00029 -0.00024 -0.00058 0.00009 -0.00016 -0.00058 0.00010 -0.00016 0.00014 0.00015 -0.00003 0.00000 -0.00003 -0.00001 0.00012 0.00000 0.00012 0.00000 0.00020 0.00020 0.00001 -0.00016 0.00008 0.00008 0.00013 -0.00002 -0.00047 0.00010 0.00049 -0.00024 0.00006 0.00003 -0.00046 0.00014 0.00045 -0.00022 -0.00001 0.00001 0.00001 -0.00049 -0.00011 -0.00013 0.00070 0.00007 -0.00011 -0.00047 -0.00010 -0.00013 0.00067 0.00009 -0.00013 0.00009 -0.00029 0.00020 0.00009 -0.00029 0.00020 0.00016 0.00007 -0.00023 0.00016 0.00007 -0.00023 0.00028 -0.00014 -0.00014 0.00174 0.00195 0.00135 0.00223 0.00244 0.00184 0.00223 0.00247 0.00193 0.00174 0.00198 0.00144 -0.00192 -0.00190 -0.00142 -0.00140 -0.00059 -0.00062 -0.00016 -0.00073 -0.00076 -0.00030 -0.00078 -0.00080 -0.00034 -0.00066 -0.00068 -0.00024 -0.00083 -0.00086 -0.00042 -0.00090 -0.00092 -0.00049 -0.00005 -0.00041 -0.00007 -0.00043 -0.00012 -0.00047 -0.00010 -0.00045 0.00015 0.00018 0.00050 0.00053 0.00015 0.00019 0.00048 0.00052 -0.00004 -0.00006 -0.00009 -0.00010 -0.00007 -0.00006 -0.00010 -0.00009 3.56717 3.56715 3.44582 3.44580 2.78637 2.78633 2.66116 2.91237 2.08683 2.08643 2.91237 2.08682 2.08643 2.70328 2.70329 2.07904 2.07741 2.07905 2.07741 2.65113 2.06241 2.65115 2.06242 2.66037 2.66036 2.06135 2.04498 2.11906 2.11915 1.93912 1.93724 1.90278 1.92182 1.90262 1.85811 1.93921 1.93722 1.90277 1.92180 1.90263 1.85805 2.11076 2.11086 2.06156 1.90427 1.84934 1.85089 1.95860 1.96642 1.92718 1.90426 1.84933 1.85090 1.95863 1.96641 1.92718 2.08485 2.12546 2.07288 2.08482 2.12549 2.07287 2.05969 2.06372 2.15975 2.05968 2.06375 2.15973 2.01561 2.13377 2.13380 1.66698 -2.47153 -0.43019 -1.47497 0.66971 2.71105 1.66639 -2.47209 -0.43085 -1.47485 0.66986 2.71110 0.04588 -3.09578 -3.09608 0.04544 3.14019 -1.09888 1.08945 0.98665 3.03076 -1.06409 -1.04573 0.99838 -3.09647 3.14015 -1.09893 1.08941 0.98659 3.03069 -1.06415 -1.04572 0.99839 -3.09646 -3.13781 0.00725 0.00386 -3.13427 -3.13768 0.00735 0.00384 -3.13432 3.14076 -0.00815 -0.00419 3.13009 3.14076 -0.00815 -0.00416 3.13011 3.13842 -0.00317 0.00416 -3.13742 3.13841 -0.00319 0.00414 -3.13745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000050 0.005017 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.353037e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 9 10 13 14 6 7 8 9 16 17 10 18 19 11 12 20 21 22 23 14 24 13 25 15 15 26 1.8875 1.8875 1.8241 1.8241 1.4743 1.4743 1.4084 1.5415 1.1043 1.1042 1.5415 1.1042 1.1042 1.4304 1.4304 1.1002 1.0993 1.1002 1.0993 1.4029 1.0914 1.4029 1.0914 1.4077 1.4077 1.0908 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 6 6 7 5 5 5 9 9 16 5 5 5 10 10 18 5 5 11 1 1 1 6 6 20 2 2 2 7 7 22 8 8 14 8 8 13 3 3 12 4 4 11 13 13 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 9 16 17 16 17 17 10 18 19 18 19 19 11 12 12 6 20 21 20 21 21 7 22 23 22 23 23 14 24 24 13 25 25 12 15 15 11 15 15 14 26 26 117.1778 121.4085 121.4136 111.0957 110.9966 109.0484 110.1062 108.9838 106.4761 111.1049 110.993 109.047 110.1032 108.987 106.4713 120.9385 120.9429 118.1186 109.1347 105.9658 106.0553 112.1795 112.6639 110.426 109.133 105.9647 106.0565 112.1827 112.6619 110.4263 119.4476 121.7966 118.7554 119.4461 121.798 118.7555 118.0024 118.2382 123.7581 118.0019 118.2398 123.757 115.47 122.2641 122.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 11 11 8 8 24 24 8 8 25 25 3 3 12 12 4 4 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 9 16 17 9 16 17 10 18 19 10 18 19 11 12 11 12 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 14 24 14 24 13 25 13 25 4 15 4 15 3 15 3 15 14 26 14 26 13 26 13 95.4112 -141.7197 -24.7256 -84.6371 38.232 155.226 95.3492 -141.7817 -24.7964 -84.6025 38.2667 155.252 2.7392 -177.2661 -177.3112 2.6835 179.9536 -62.9261 62.4299 56.5728 173.6932 -60.9509 -59.8714 57.249 -177.395 179.9554 -62.9249 62.4325 56.5751 173.6949 -60.9477 -59.8635 57.2563 -177.3863 -179.7804 0.4388 0.2248 -179.5561 -179.7689 0.4477 0.2259 -179.5574 179.9439 -0.4768 -0.2686 179.3108 179.9441 -0.4776 -0.2659 179.3124 179.8208 -0.1783 0.2435 -179.7556 179.8215 -0.1794 0.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.9256999999999 AuxInfo=1/0/N:9,10,6,7,15,11,12,14,13,8,1,2,4,3,5/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClClClNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s12;s4s11;s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.069283 0.000000 8.786347 6.478545 0.000000 6.479134 8.782428 5.370757 0.000000 4.033750 4.034446 5.128871 5.128824 0.000000 2.686901 4.861614 6.486260 5.343278 1.480702 0.000000 4.864482 2.686890 5.343421 6.486230 1.480606 2.517450 0.000000 4.865508 4.863818 4.005190 4.005179 1.398076 2.515373 2.515362 0.000000 1.786285 5.832112 7.109857 5.606702 2.473507 1.533301 3.352825 3.289194 0.000000 5.829282 1.786212 5.605436 7.104589 2.474846 3.348711 1.533306 3.286432 4.545663 0.000000 4.741466 6.204984 4.510912 2.683894 2.446668 2.898550 3.816128 1.420144 3.450244 4.536808 0.000000 6.207919 4.740562 2.683894 4.510908 2.446716 3.816174 2.898639 1.420157 4.541123 3.448572 2.447518 0.000000 7.171017 5.986708 1.728866 3.966905 3.702973 4.935731 4.288004 2.420463 5.561795 4.739543 2.782047 1.389476 0.000000 5.988241 7.167850 3.966905 1.728866 3.702944 4.287912 4.935726 2.420455 4.742014 5.557277 1.389480 2.782042 2.373475 0.000000 7.126992 7.124399 2.688366 2.688364 4.242970 5.177961 5.178013 2.844895 5.695777 5.691996 2.451590 2.451587 1.396086 1.396083 0.000000 2.868992 5.604856 6.639316 4.721639 2.143214 1.117762 3.389907 2.697869 2.188315 3.946826 2.593295 4.080514 4.995616 3.915083 4.981823 0.000000 2.858892 4.440854 7.219335 6.360294 2.134225 1.115154 2.595188 3.382852 2.187488 3.104784 3.919516 4.547121 5.764295 5.298269 6.126710 1.779010 0.000000 5.611606 2.869153 4.722505 6.641788 2.142459 3.391713 1.117806 2.699329 3.954633 2.188326 4.082581 2.594379 3.916531 4.997841 4.983811 4.253193 3.641898 0.000000 4.446359 2.858884 6.360862 7.220995 2.133563 2.596951 1.115189 3.383725 3.110650 2.187610 4.548476 3.920114 5.299123 5.765722 6.127939 3.642489 2.395007 1.779059 0.000000 2.376154 5.515789 7.277100 6.448323 2.765003 2.206073 3.177813 3.723850 1.105798 4.516008 4.182978 4.763497 5.879022 5.434759 6.211291 3.126238 2.571039 3.625920 2.661070 0.000000 2.378621 6.498054 6.709819 4.832912 2.776912 2.204947 3.863086 3.118793 1.107851 5.137054 2.974107 4.327493 5.133262 4.095964 5.087440 2.561366 3.124414 4.251742 3.832405 1.788841 0.000000 5.508650 2.376014 6.446478 7.269438 2.766750 3.171578 2.206155 3.720204 4.512436 1.105786 4.757399 4.180813 5.431408 5.872627 6.206027 3.615580 2.653361 3.126314 2.571369 4.622148 5.236369 0.000000 6.494125 2.378520 4.830725 6.702526 2.778682 3.858498 2.204940 3.114996 5.136402 1.107866 4.321609 2.971423 4.092047 5.126833 5.081790 4.242685 3.826594 2.561209 3.124506 5.239523 5.555490 1.788841 0.000000 3.942682 6.641298 5.598704 2.812024 2.707530 2.555332 4.185147 2.191602 2.972892 4.930594 1.088161 3.444569 3.869872 2.148964 3.424958 1.976782 3.577951 4.651407 4.722179 3.905977 2.513739 4.940959 4.883191 0.000000 6.644551 3.943497 2.812038 5.598705 2.707584 4.185235 2.555465 2.191610 4.935158 2.973590 3.444567 1.088167 2.148972 3.869872 3.424965 4.649367 4.720738 1.976491 3.577925 4.947644 4.889112 3.906612 2.514605 4.364001 0.000000 8.089673 8.086927 2.852214 2.852213 5.330826 6.238788 6.238850 3.932751 6.707337 6.703447 3.437386 3.437383 2.175396 2.175395 1.087857 5.983647 7.196703 5.985671 7.197985 7.232437 6.028070 7.226943 6.022272 4.319431 4.319440 0.000000 0.3048519 0.2493317 0.1440430 -9.97583 -9.97325 -9.97324 -9.96867 -9.96865 -9.96786 -9.96780 -9.92087 -9.92084 -9.91859 -9.19486 -9.19484 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-0.02830 2.41608 2.83368 -0.01398 -2.47676 -0.02093 -0.46518 0.00000 -0.00065 -0.00137 0.07026 -0.00455 0.04169 -0.00013 0.00002 0.13037 0.04046 -0.00247 0.00008 -0.06420 0.00028 -0.35964 -0.00012 -0.08835 -0.00061 -0.00015 -0.00008 0.17450 0.11321 0.00006 -0.07099 0.00003 -0.11715 -0.03262 -0.01275 0.00005 -0.07335 -0.00002 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 1.22406 0.97372 1.01207 1.08211 0.92128 1.79709 1.79066 1.80085 0.22780 0.22823 0.22752 0.85148 0.77056 0.89873 0.82950 0.69853 0.92135 0.74381 1.22406 0.97373 1.01207 1.08213 0.92130 1.79715 1.79056 1.80089 0.22779 0.22823 0.22752 0.85225 0.76933 0.89921 0.83071 0.69626 0.92214 0.74381 1.22405 0.97440 1.00984 1.08757 0.92799 1.79848 1.78932 1.80112 0.22721 0.22793 0.22764 0.87424 0.75790 0.90073 0.84441 0.66051 0.93643 0.74381 1.22405 0.97440 1.00984 1.08756 0.92799 1.79855 1.78927 1.80110 0.22721 0.22793 0.22764 0.87505 0.75732 0.90050 0.84577 0.65956 0.93603 1.15909 0.83118 0.80418 0.73855 0.93867 0.95552 1.19808 0.03631 0.12521 0.40550 1.17435 0.81423 0.73291 0.64568 0.90949 0.82051 0.89618 0.18703 0.08627 0.11921 1.17435 0.81423 0.73291 0.64554 0.91015 0.81978 0.89619 0.18781 0.08661 0.11877 1.17440 0.81410 0.77051 0.27035 0.83558 0.93842 0.80460 -0.09965 -0.21543 0.15324 1.17437 0.81412 0.73297 0.76431 0.91069 0.80184 0.92026 0.24894 0.11296 0.14313 1.17437 0.81412 0.73292 0.76434 0.91149 0.80106 0.92047 0.24955 0.11229 0.14292 1.17422 0.81406 0.74108 0.51114 0.90541 0.91839 0.84656 -0.00462 0.18231 0.25193 1.17422 0.81406 0.74109 0.51098 0.90526 0.91855 0.84654 -0.00491 0.18261 0.25209 1.17438 0.81388 0.75185 0.64578 0.92972 0.83588 0.82774 -0.03538 -0.03593 0.22527 1.17438 0.81388 0.75184 0.64581 0.93027 0.83549 0.82758 -0.03518 -0.03606 0.22514 1.17427 0.81408 0.74399 0.51225 0.94711 0.87818 0.83279 0.18304 0.01133 0.20462 0.50818 0.24521 0.50892 0.23896 0.50817 0.24522 0.50889 0.23899 0.50884 0.21959 0.50780 0.19801 0.50887 0.21963 0.50779 0.19795 0.51502 0.22405 0.51502 0.22407 0.50951 0.20895 -1.6300 0.0055 -0.0039 1.6300 -124.6366 -132.7664 -115.7997 -0.0271 0.0136 0.2597 -0.2357 -8.3655 8.6012 -0.0271 0.0136 0.2597 45.4150 -0.1429 -0.2118 41.8145 0.1026 -0.0580 -5.1785 -0.0017 -0.1625 7.2280 -4685.2723 -3869.4215 -355.0047 -1.3606 -0.9513 0.0137 10.7905 -1.1439 52.9885 -1589.6348 -833.9542 -667.7050 4.8114 -0.3688 0.0052 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 0 275.9256999999999 AuxInfo=1/0/N:9,10,6,7,15,11,12,14,13,8,1,2,4,3,5/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClClClNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s12;s4s11;s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.347040 0.000000 9.006049 6.525000 0.000000 6.524441 9.005785 5.556062 0.000000 4.149472 4.149488 5.241167 5.241084 0.000000 2.801094 5.000511 6.592180 5.430241 1.474342 0.000000 5.000867 2.801054 5.430515 6.592170 1.474310 2.516526 0.000000 4.963576 4.963523 4.115162 4.115152 1.408354 2.514222 2.514257 0.000000 1.887488 5.997729 7.238609 5.627606 2.487119 1.541463 3.383482 3.290087 0.000000 5.997454 1.887472 5.627949 7.238177 2.487234 3.383026 1.541468 3.289973 4.603352 0.000000 4.803744 6.333040 4.618614 2.774580 2.470034 2.912876 3.827973 1.430441 3.427029 4.572769 0.000000 6.333247 4.803976 2.774602 4.618631 2.470089 3.827983 2.913042 1.430441 4.573096 3.427195 2.453779 0.000000 7.290226 6.053698 1.824128 4.068728 3.740652 4.960652 4.315520 2.446878 5.594495 4.736008 2.794552 1.402864 0.000000 6.053443 7.290116 4.068723 1.824117 3.740622 4.315344 4.960709 2.446890 4.735910 5.594225 1.402857 2.794579 2.380665 0.000000 7.230030 7.230109 2.781892 2.781905 4.297671 5.219909 5.220036 2.889317 5.723447 5.723344 2.478770 2.478790 1.407699 1.407697 0.000000 2.944187 5.717847 6.751861 4.848502 2.135358 1.104251 3.372629 2.709505 2.183061 3.956355 2.646583 4.092373 5.029436 3.978497 5.046317 0.000000 2.957706 4.579598 7.311154 6.463151 2.110801 1.104173 2.571634 3.377905 2.168562 3.150191 3.943033 4.549793 5.785311 5.334881 6.172165 1.769232 0.000000 5.718679 2.944113 4.848847 6.752214 2.135279 3.372862 1.104244 2.709673 3.957277 2.183022 4.092627 2.646805 3.978825 5.029789 5.046696 4.232802 3.591270 0.000000 4.580269 2.957635 6.463402 7.311224 2.110759 2.571873 1.104176 3.377980 3.150842 2.168610 4.549859 3.943179 5.335057 5.785430 6.172327 3.591367 2.315144 1.769175 0.000000 2.432169 5.697963 7.453723 6.489648 2.800322 2.206127 3.238966 3.756565 1.100199 4.594798 4.181916 4.842210 5.957992 5.454851 6.276229 3.109993 2.518129 3.661992 2.741323 0.000000 2.432866 6.660107 6.860356 4.828792 2.803227 2.211453 3.901726 3.130292 1.099321 5.190328 2.939397 4.375787 5.178928 4.081890 5.118199 2.565195 3.104442 4.275309 3.886158 1.806418 0.000000 5.697259 2.432141 6.489907 7.452998 2.800513 3.238315 2.206173 3.756394 4.594448 1.100202 4.841709 4.182034 5.454838 5.957507 6.275946 3.660819 2.740534 3.109994 2.518279 4.702203 5.313326 0.000000 6.659712 2.432870 4.829094 6.859837 2.803373 3.901225 2.211435 3.130122 5.190256 1.099322 4.375389 2.939517 4.081919 5.178565 5.118000 4.274260 3.885539 2.565103 3.104462 5.313626 5.606513 1.806426 0.000000 3.977826 6.808541 5.709046 2.860046 2.743928 2.589772 4.213169 2.209621 2.930198 5.003875 1.091378 3.460217 3.884926 2.152255 3.445184 2.075517 3.630534 4.662174 4.732302 3.874345 2.429693 5.072659 4.976590 0.000000 6.808910 3.978333 2.860075 5.709071 2.744044 4.213276 2.590025 2.209643 5.004343 2.930716 3.460233 1.091386 2.152269 3.884961 3.445207 4.661992 4.732315 2.075605 3.630706 5.073337 4.977099 3.874857 2.430252 4.394079 0.000000 8.188331 8.188417 2.934065 2.934127 5.388488 6.284062 6.284194 3.980135 6.736475 6.736358 3.468882 3.468887 2.193380 2.193396 1.090817 6.053873 7.246510 6.054269 7.246683 7.299079 6.060382 7.298762 6.060160 4.341517 4.341517 0.000000 0.2859696 0.2466562 0.1380233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 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= 8256 NPrTT= 39125 LenC2= 7014 LenP2D= 21829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2281.46119716429 -2281.51390988508 -0.052712720798 -2281.67911802478 -0.165208139691 -2281.68782832732 -0.008710302542 -2281.69625205562 -0.008423728304 -2281.69674255890 -0.000490503276 -2281.69683101000 -0.000088451101 -2281.69683990798 -0.000008897979 -2281.69711805200 -0.000278144027 -2281.69711825525 -0.000000203249 -2281.69711822010 0.000000035151 -2281.69711836670 -0.000000146600 -2281.69711836990 -0.000000003201 -2281.69711837028 -0.000000000380 -2281.69711837030 -0.000000000020 -2281.69711837 15 2.275039953435e+03 -8.152524814534e+03 2.218766985813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.41293266e-01 2.17767205e-03 -1.52966062e-03 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 17 17 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.020889698 -0.032073983 0.007721301 -0.020777287 0.032160343 -0.007614444 0.021792515 0.036310789 -0.011048200 0.021652601 -0.036369677 0.011123983 -0.013666937 0.000116766 0.000282404 0.007103194 0.007736875 0.006248300 0.007068945 -0.007800856 -0.006572825 -0.007346725 -0.000017473 -0.000122553 0.017245022 0.020135284 -0.013436584 0.017238431 -0.020273933 0.013418746 -0.007745269 0.000959354 -0.000302454 -0.007752763 -0.000936397 0.000282031 -0.009781052 -0.019008443 0.005384536 -0.009709141 0.019047471 -0.005378941 0.005498769 -0.000013051 0.000002437 -0.004697045 0.003286566 -0.005975725 0.004928205 -0.001163518 -0.004575690 -0.004773156 -0.003284264 0.005990114 0.004946749 0.001172743 0.004577242 0.000589429 0.000615078 0.003651232 -0.002737831 0.002228158 0.003411159 0.000576336 -0.000607724 -0.003635347 -0.002753339 -0.002208586 -0.003417701 0.000753710 -0.002459417 -0.000027747 0.000767183 0.002450674 0.000011124 0.002469154 -0.000002776 0.000003603 0.036369677 0.011683080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2281.71342487062 -2281.71353185660 -0.000106985984 -2281.71352816482 0.000003691787 -2281.71353368304 -0.000005518225 -2281.71373677589 -0.000203092853 -2281.71373658189 0.000000194001 -2281.71373665164 -0.000000069751 -2281.71373712044 -0.000000468797 -2281.71373712663 -0.000000006186 -2281.71373712697 -0.000000000344 -2281.71373712707 -0.000000000101 -2281.71373712702 0.000000000051 -2281.71373713 12 2.274307265323e+03 -8.100912657361e+03 2.193330450927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714536 -100.714534 -100.703552 -100.703544 -14.060661 -9.986760 -9.986587 -9.986586 -9.975470 -9.975466 -9.972482 -9.972473 -9.932638 -9.932615 -9.931451 -9.193527 -9.193504 -9.182144 -9.182135 -7.019384 -7.019383 -7.007931 -7.007923 -7.005507 -7.005504 -7.005144 -7.005142 -6.994316 -6.994308 -6.994035 -6.994027 -0.908008 -0.832630 -0.799959 -0.793058 -0.786445 -0.759756 -0.714101 -0.708351 -0.680367 -0.659278 -0.602077 -0.601006 -0.559037 -0.544292 -0.509514 -0.484303 -0.467831 -0.446988 -0.446725 -0.436261 -0.425106 -0.412072 -0.403073 -0.393914 -0.378543 -0.378282 -0.368900 -0.367452 -0.357113 -0.355274 -0.339080 -0.322165 -0.313608 -0.283933 -0.277262 -0.273089 -0.272060 -0.268049 -0.267918 -0.259205 -0.233699 -0.201929 -0.065057 -0.056035 -0.051076 -0.045569 -0.032265 -0.004056 0.049400 0.055396 0.072703 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22.498664 22.545603 22.561881 22.596426 22.638037 22.687454 22.760718 31.520556 217.512661 217.535255 217.666617 217.765972 137.016867 137.016882 137.017143 137.017143 22.047106 15.957390 15.956234 15.956311 15.957659 15.957670 15.957560 15.958543 15.952300 15.954647 15.953921 21.398184 21.398122 21.398436 21.398434 20.479007 20.479008 20.479832 20.479833 20.497636 20.497656 20.497675 20.497684 20.497504 20.497505 20.497891 20.497890 1.790806 1.876640 2.552366 2.224931 2.398084 2.453854 2.111686 2.079051 2.134541 1.991513 1.718123 1.699009 1.795379 1.565522 1.204986 1.339463 1.245764 1.126926 1.401136 1.424263 1.332479 1.782723 1.652265 1.337659 1.110161 1.886923 1.846731 1.259482 1.577757 1.410302 1.733634 1.773320 1.589718 2.403464 2.418648 2.321527 2.344318 2.308843 2.302383 2.074749 1.756147 1.626680 1.616821 1.766718 2.489857 2.655459 2.425317 2.700002 1.192413 1.165235 1.677666 1.175371 1.670585 1.370564 1.674579 1.409748 1.293926 1.194347 1.505648 1.340784 1.575402 1.112127 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561.729633 561.885567 561.995054 2.274307265323D+03 PT1112.900S 2017-12-16T13:49:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl N C C C C C C C C C C H H H H H H H H H H H 0.000640 0.000862 -0.013582 -0.013585 -0.192290 -0.385836 -0.386337 0.553883 -0.623598 -0.623534 -0.340477 -0.340487 -0.133201 -0.133153 -0.301655 0.246617 0.252121 0.246608 0.252119 0.271561 0.294186 0.271502 0.294260 0.260926 0.260913 0.281538 0.00000 -9.98676 -9.98659 -9.98659 -9.97547 -9.97547 -9.97248 -9.97247 -9.93264 -9.93262 -9.93145 -9.19353 -9.19350 -9.18214 -9.18213 -7.01938 -7.01938 -7.00793 -7.00792 -7.00551 -7.00550 -7.00514 -7.00514 -6.99432 -6.99431 -6.99403 -6.99403 -0.90801 -0.83263 -0.79996 -0.79306 -0.78645 -0.75976 -0.71410 -0.70835 -0.68037 -0.65928 -0.60208 -0.60101 -0.55904 -0.54429 -0.50951 -0.48430 -0.46783 -0.44699 -0.44672 -0.43626 -0.42511 -0.41207 -0.40307 -0.39391 -0.37854 -0.37828 -0.36890 -0.36745 -0.35711 -0.35527 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71454 -100.71453 -100.70355 -100.70354 -14.06066 -9.98676 -9.98659 -9.98659 -9.97547 -9.97547 -9.97248 -9.97247 -9.93264 -9.93262 -9.93145 -9.19353 -9.19350 -9.18214 -9.18213 -7.01938 -7.01938 -7.00793 -7.00792 -7.00551 -7.00550 -7.00514 -7.00514 -6.99432 -6.99431 -6.99403 -6.99403 -0.90801 -0.83263 -0.79996 -0.79306 -0.78645 -0.75976 -0.71410 -0.70835 -0.68037 -0.65928 -0.60208 -0.60101 -0.55904 -0.54429 -0.50951 -0.48430 -0.46783 -0.44699 -0.44672 -0.43626 -0.42511 -0.41207 -0.40307 -0.39391 -0.37854 -0.37828 -0.36890 -0.36745 -0.35711 -0.35527 -0.33908 -0.32217 -0.31361 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10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 1.22404 0.97403 1.01225 1.08296 0.92774 1.79715 1.78932 1.80085 0.22815 0.22875 0.22785 0.84791 0.74819 0.89484 0.85986 0.71629 0.94290 0.74383 1.22404 0.97403 1.01225 1.08296 0.92774 1.79721 1.78926 1.80085 0.22814 0.22875 0.22785 0.84871 0.74747 0.89477 0.86107 0.71518 0.94277 0.74384 1.22401 0.97471 1.01017 1.08913 0.93151 1.79810 1.78786 1.80148 0.22760 0.22849 0.22790 0.86492 0.73349 0.90190 0.86749 0.68143 0.95900 0.74384 1.22401 0.97471 1.01017 1.08913 0.93151 1.79816 1.78780 1.80148 0.22759 0.22849 0.22790 0.86574 0.73278 0.90179 0.86870 0.68038 0.95883 1.15910 0.83119 0.80538 0.73348 0.93614 0.95347 1.20043 0.03714 0.12115 0.40421 1.17432 0.81424 0.73462 0.63590 0.91556 0.82157 0.90189 0.18731 0.07791 0.12592 1.17432 0.81424 0.73462 0.63588 0.91620 0.82101 0.90181 0.18778 0.07760 0.12584 1.17442 0.81412 0.76878 0.29019 0.83048 0.93344 0.80256 -0.09280 -0.20399 0.17066 1.17448 0.81409 0.73560 0.77300 0.90265 0.76668 0.91202 0.24388 0.11592 0.14685 1.17448 0.81409 0.73559 0.77300 0.90351 0.76590 0.91195 0.24447 0.11540 0.14675 1.17425 0.81408 0.74237 0.52390 0.89942 0.91886 0.83705 -0.02264 0.17563 0.25465 1.17425 0.81408 0.74237 0.52391 0.89925 0.91901 0.83707 -0.02308 0.17602 0.25475 1.17451 0.81390 0.74780 0.68649 0.91027 0.80047 0.81777 -0.05787 -0.02630 0.23105 1.17451 0.81390 0.74780 0.68653 0.91087 0.79997 0.81769 -0.05775 -0.02638 0.23102 1.17430 0.81410 0.74671 0.52777 0.95086 0.87000 0.82182 0.17876 0.01462 0.21035 0.51243 0.23438 0.51308 0.23404 0.51243 0.23438 0.51307 0.23404 0.51037 0.21959 0.51091 0.19469 0.51037 0.21960 0.51091 0.19470 0.51272 0.22119 0.51272 0.22121 0.50658 0.20763 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 Cl Cl Cl N C C C C C C C C C C H H H H H H H H H H H -0.046903 -0.046878 -0.053020 -0.053017 -0.181675 -0.389242 -0.389301 0.512131 -0.585150 -0.585140 -0.317576 -0.317637 -0.098097 -0.098152 -0.309283 0.253188 0.252880 0.253185 0.252886 0.270035 0.294398 0.270031 0.294395 0.266084 0.266076 0.285784 0.00000 -6.36796244e-01 1.16128602e-03 -6.50992026e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6186 0.0030 -0.0017 1.6186 -125.8396 -136.3631 -116.3470 -0.0173 -0.0034 0.5356 0.3436 -10.1799 9.8363 -0.0173 -0.0034 0.5356 41.7609 -0.1552 0.0314 44.9996 0.0719 0.0761 -6.9757 0.0309 0.0190 7.3072 -4772.9484 -4187.5819 -329.7808 -0.4758 -1.5759 1.1943 5.0644 -1.5334 49.4144 -1680.9543 -845.7119 -711.9460 5.5172 -0.7090 0.1646 0 -2281.7137371 5.767E-9 1.09E-4 0.2554688,-7.5684827,7.3130139,-0.0128741,-0.0025499,0.3982201 C01 [X(C10H11Cl4N1)] -0.6367962 0.0011613 -0.000651 @ -0.000059447 -0.000086270 0.000061677 -0.000059466 0.000088630 -0.000061729 -0.000132066 -0.000236200 0.000057508 -0.000131226 0.000236547 -0.000058021 0.000143832 0.000001145 0.000026220 -0.000121441 -0.000204134 -0.000134017 -0.000123188 0.000205151 0.000110354 -0.000178534 -0.000002648 -0.000006606 0.000102322 0.000243402 0.000049629 0.000104511 -0.000247527 -0.000047814 0.000011861 -0.000006308 0.000005425 0.000012694 0.000007943 -0.000006358 0.000203077 0.000370881 -0.000100485 0.000201719 -0.000371369 0.000101699 -0.000011924 0.000000316 0.000000225 -0.000019339 0.000013968 0.000030440 0.000063211 0.000027765 0.000007173 -0.000020224 -0.000013111 -0.000032184 0.000062314 -0.000026583 -0.000003147 0.000005306 -0.000052078 -0.000010727 -0.000006490 -0.000010182 0.000006253 0.000006200 0.000050953 0.000009768 -0.000008497 0.000010169 -0.000004780 -0.000028167 0.000012579 0.000018266 -0.000026943 -0.000012821 -0.000018749 0.000009904 -0.000000216 -0.000000020 275.9256999999999 AuxInfo=1/0/N:9,10,6,7,15,11,12,14,13,8,1,2,4,3,5/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClClClNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s12;s4s11;s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000236132 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11Cl4N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.9256999999999 0 1 AuxInfo=1/0/N:9,10,6,7,15,11,12,14,13,8,1,2,4,3,5/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClClClNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s12;s4s11;s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11878.inp" -scrdir="/scratch/" chk=000236132-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 000236132 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 35 35 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000380 0.000108 0.004372 0.001422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.5612194907 204 452 204 73 73 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 0 275.9256999999999 AuxInfo=1/0/N:9,10,6,7,15,11,12,14,13,8,1,2,4,3,5/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClClClNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s12;s4s11;s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.347039 0.000000 9.006049 6.525000 0.000000 6.524440 9.005785 5.556062 0.000000 4.149472 4.149488 5.241167 5.241084 0.000000 2.801093 5.000511 6.592180 5.430240 1.474342 0.000000 5.000867 2.801054 5.430515 6.592170 1.474310 2.516527 0.000000 4.963575 4.963523 4.115162 4.115152 1.408354 2.514223 2.514257 0.000000 1.887488 5.997729 7.238609 5.627605 2.487119 1.541462 3.383482 3.290086 0.000000 5.997454 1.887472 5.627949 7.238177 2.487234 3.383027 1.541468 3.289973 4.603352 0.000000 4.803744 6.333040 4.618613 2.774580 2.470034 2.912877 3.827973 1.430441 3.427029 4.572770 0.000000 6.333246 4.803976 2.774603 4.618630 2.470089 3.827983 2.913041 1.430441 4.573095 3.427195 2.453779 0.000000 7.290226 6.053698 1.824128 4.068728 3.740652 4.960652 4.315520 2.446878 5.594495 4.736008 2.794551 1.402864 0.000000 6.053443 7.290116 4.068723 1.824117 3.740623 4.315344 4.960709 2.446890 4.735909 5.594225 1.402857 2.794580 2.380665 0.000000 7.230031 7.230109 2.781892 2.781906 4.297672 5.219909 5.220036 2.889318 5.723447 5.723344 2.478770 2.478791 1.407698 1.407698 0.000000 2.944186 5.717847 6.751861 4.848502 2.135358 1.104251 3.372629 2.709505 2.183061 3.956355 2.646584 4.092373 5.029436 3.978497 5.046318 0.000000 2.957706 4.579598 7.311154 6.463150 2.110801 1.104173 2.571633 3.377905 2.168561 3.150192 3.943034 4.549792 5.785311 5.334881 6.172165 1.769232 0.000000 5.718679 2.944113 4.848847 6.752214 2.135279 3.372863 1.104245 2.709674 3.957277 2.183023 4.092627 2.646805 3.978826 5.029790 5.046696 4.232802 3.591270 0.000000 4.580269 2.957635 6.463402 7.311224 2.110759 2.571873 1.104177 3.377981 3.150842 2.168610 4.549860 3.943179 5.335057 5.785431 6.172328 3.591367 2.315144 1.769175 0.000000 2.432169 5.697963 7.453723 6.489647 2.800322 2.206127 3.238966 3.756565 1.100199 4.594799 4.181916 4.842210 5.957992 5.454851 6.276229 3.109993 2.518129 3.661992 2.741323 0.000000 2.432867 6.660107 6.860355 4.828791 2.803226 2.211453 3.901725 3.130291 1.099321 5.190328 2.939396 4.375786 5.178927 4.081890 5.118199 2.565195 3.104442 4.275308 3.886158 1.806418 0.000000 5.697259 2.432140 6.489907 7.452998 2.800513 3.238315 2.206172 3.756394 4.594448 1.100201 4.841710 4.182034 5.454838 5.957507 6.275946 3.660819 2.740535 3.109994 2.518279 4.702204 5.313326 0.000000 6.659713 2.432870 4.829095 6.859838 2.803373 3.901226 2.211435 3.130123 5.190256 1.099322 4.375390 2.939518 4.081919 5.178565 5.118001 4.274260 3.885539 2.565104 3.104462 5.313627 5.606513 1.806425 0.000000 3.977826 6.808540 5.709046 2.860046 2.743928 2.589772 4.213169 2.209621 2.930197 5.003876 1.091378 3.460217 3.884925 2.152255 3.445185 2.075518 3.630534 4.662174 4.732302 3.874344 2.429692 5.072659 4.976591 0.000000 6.808911 3.978333 2.860075 5.709071 2.744044 4.213276 2.590025 2.209643 5.004343 2.930716 3.460233 1.091386 2.152269 3.884961 3.445207 4.661992 4.732315 2.075606 3.630707 5.073337 4.977098 3.874856 2.430252 4.394079 0.000000 8.188331 8.188416 2.934064 2.934127 5.388488 6.284062 6.284194 3.980134 6.736475 6.736358 3.468882 3.468887 2.193379 2.193396 1.090817 6.053873 7.246509 6.054269 7.246683 7.299079 6.060381 7.298761 6.060160 4.341517 4.341516 0.000000 C10H11Cl4N 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 0 275.9256999999999 AuxInfo=1/0/N:9,10,6,7,15,11,12,14,13,8,1,2,4,3,5/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClClClNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s3s12;s4s11;s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2859696 0.2466562 0.1380233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 39125 LenC2= 7014 LenP2D= 21829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2281.49591523119 -2281.53572848988 -0.039813258689 -2281.69099257481 -0.155264084928 -2281.70637029950 -0.015377724686 -2281.71279644349 -0.006426143990 -2281.71340796723 -0.000611523741 -2281.71350267720 -0.000094709969 -2281.71351275491 -0.000010077715 -2281.71371759030 -0.000204835384 -2281.71371777128 -0.000000180980 -2281.71371772191 0.000000049366 -2281.71371790297 -0.000000181060 -2281.71371790931 -0.000000006337 -2281.71371791051 -0.000000001202 -2281.71371791057 -0.000000000060 -2281.71371791054 0.000000000030 -2281.71371791 16 2.274307388150e+03 -8.100913002101e+03 2.193330676550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939906. 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= 20910 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= 1.18D-14 1.23D-09 XBig12= 3.64D+02 1.35D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.18D-14 1.23D-09 XBig12= 7.88D+01 2.83D+00. 78 vectors produced by pass 2 Test12= 1.18D-14 1.23D-09 XBig12= 5.27D-01 1.16D-01. 78 vectors produced by pass 3 Test12= 1.18D-14 1.23D-09 XBig12= 6.58D-04 3.38D-03. 59 vectors produced by pass 4 Test12= 1.18D-14 1.23D-09 XBig12= 2.16D-07 5.61D-05. 12 vectors produced by pass 5 Test12= 1.18D-14 1.23D-09 XBig12= 2.89D-11 5.92D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.23D-09 XBig12= 3.82D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.457 0.003 197.640 0.004 -17.846 81.258 338.575 0.007 347.937 0.014 -50.711 128.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.200S 2017-12-16T13:55:35.000+01:00 -100.71453 -100.71453 -100.70355 -100.70355 -14.06065 -9.98676 -9.98658 -9.98658 -9.97547 -9.97547 -9.97248 -9.97247 -9.93263 -9.93261 -9.93145 -9.19352 -9.19350 -9.18215 -9.18214 -7.01938 -7.01938 -7.00793 -7.00793 -7.00550 -7.00550 -7.00514 -7.00514 -6.99432 -6.99431 -6.99404 -6.99403 -0.90800 -0.83263 -0.79996 -0.79306 -0.78645 -0.75975 -0.71410 -0.70835 -0.68037 -0.65928 -0.60208 -0.60101 -0.55903 -0.54429 -0.50951 -0.48430 -0.46783 -0.44699 -0.44672 -0.43626 -0.42510 -0.41207 -0.40307 -0.39391 -0.37854 -0.37828 -0.36890 -0.36745 -0.35711 -0.35527 -0.33908 -0.32216 -0.31361 -0.28393 -0.27726 -0.27309 -0.27206 -0.26805 -0.26792 -0.25920 -0.23370 -0.20192 -0.06505 -0.05603 -0.05107 -0.04557 -0.03226 -0.00405 0.04941 0.05540 0.07270 0.07820 0.08177 0.08941 0.10154 0.10405 0.12282 0.13571 0.13702 0.14361 0.15645 0.15897 0.16853 0.17984 0.20305 0.20318 0.22188 0.22604 0.23565 0.23660 0.25113 0.27539 0.27576 0.29251 0.29319 0.30427 0.30938 0.33880 0.34119 0.34346 0.35176 0.35242 0.36339 0.36435 0.39228 0.39675 0.39878 0.40602 0.40871 0.41382 0.43065 0.46091 0.48127 0.48865 0.49724 0.50412 0.53231 0.54679 0.58307 0.59648 0.61040 0.61091 0.63333 0.64984 0.65471 0.67265 0.68432 0.69130 0.69643 0.69910 0.71302 0.72144 0.74524 0.75280 0.80890 0.81270 0.85682 0.85758 0.88323 0.89448 0.90758 0.91265 0.93871 0.94106 0.97596 0.99678 1.02047 1.02523 1.06364 1.06796 1.08722 1.09065 1.13117 1.15060 1.16731 1.19905 1.22107 1.28203 1.30529 1.41219 1.43961 1.51330 5.85831 5.86959 5.88825 5.88890 5.89029 5.89220 5.89437 5.90030 5.90441 5.90832 5.90894 5.91042 8.63986 8.65950 8.77220 8.85428 22.24688 22.45981 22.46943 22.49867 22.54561 22.56188 22.59643 22.63804 22.68746 22.76072 31.52057 217.51266 217.53525 217.66662 217.76597 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 Cl Cl Cl N C C C C C C C C C C H H H H H H H H H H H -0.046902 -0.046877 -0.053030 -0.053024 -0.181730 -0.389223 -0.389280 0.512164 -0.585126 -0.585116 -0.317582 -0.317639 -0.098087 -0.098145 -0.309296 0.253182 0.252869 0.253179 0.252876 0.270026 0.294397 0.270022 0.294394 0.266085 0.266075 0.285785 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 Cl Cl Cl Cl N C C C C C C C C C C -0.046902 -0.046877 -0.053030 -0.053024 -0.181730 0.116829 0.116775 0.512164 -0.020703 -0.020700 -0.051497 -0.051563 -0.098087 -0.098145 -0.023511 0.00000 -6.36921068e-01 2.79406468e-04 -1.78112525e-04 1.99456591e+02 3.28976065e-03 1.97640118e+02 3.64905250e-03 -1.78457324e+01 8.12580375e+01 -3.0961 -3.0207 -0.0031 -0.0028 -0.0022 1.3686 24.3737 34.0472 38.4287 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 24.3396 34.0402 38.4153 47.6078 107.8316 124.5598 141.0070 165.1993 166.9065 197.3256 202.8478 214.9257 230.4893 242.8418 337.3252 348.1271 412.4288 412.9429 423.1145 512.2208 551.3980 553.7820 569.0780 664.9479 680.3660 705.6109 754.1475 786.3036 789.2590 816.9585 824.1409 833.2411 834.0103 965.4136 971.1893 999.2986 1033.8839 1035.9464 1047.2588 1098.5460 1118.9652 1122.3504 1189.3749 1217.9476 1256.4656 1257.0013 1272.7066 1279.0991 1294.1383 1354.5877 1354.8949 1371.3171 1374.1367 1433.9858 1462.3108 1462.5761 1469.5028 1486.6666 1507.7632 1551.4735 1611.1854 3017.7294 3022.5427 3063.8891 3064.0540 3073.3202 3078.8181 3147.8407 3148.2548 3184.9552 3187.1960 3198.8487 18.3022 20.2565 15.1193 8.6399 2.6712 2.5339 8.5278 15.1864 6.5435 4.5644 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