Gaussian 09 GINC-KIMIK2025 CBGUSER 000276057 EM64L-G09RevD.01 19-Mar-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 281.0312999999999 0 1 AuxInfo=1/0/N:18,17,14,15,10,13,16,9,11,12,1,2,6,8,7,4,5,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:29ClClOO1O1NNN2C3CC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s3s9;s4s6s7;s9;s11;s1s10;s2s13;s14s16;s3;s10;s10;s6;s13;s14;s15;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3639.inp" -scrdir="/scratch/" chk=000276057.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 000276057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 6 6 6 7 7 7 9 9 10 10 10 11 13 13 14 14 15 15 16 17 18 18 18 15 16 11 18 12 8 9 12 21 8 10 12 11 13 15 19 20 14 16 22 17 23 24 25 17 26 27 28 29 1.7877 1.7227 1.3802 1.449 1.2155 1.1894 1.4305 1.3945 1.0328 1.3557 1.5003 1.469 1.4337 1.3953 1.5272 1.1164 1.1168 1.392 1.4022 1.0998 1.4029 1.0874 1.1059 1.1109 1.3909 1.0905 1.094 1.0988 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 9 9 12 8 8 10 5 6 6 11 7 7 7 15 15 19 3 3 9 4 4 6 9 9 16 11 11 17 1 1 1 10 10 24 2 2 13 14 14 16 3 3 3 27 27 28 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 12 21 21 10 12 12 7 11 13 13 15 19 20 19 20 20 9 14 14 6 7 7 16 22 22 17 23 23 10 24 25 24 25 25 13 17 17 16 26 26 27 28 29 28 29 29 117.8101 123.6863 115.6222 120.6616 123.5433 120.6917 115.7456 118.6981 117.1062 124.089 118.804 110.3953 109.1655 108.6364 110.3498 111.0558 107.1537 112.8977 125.8885 121.2138 125.7387 118.2504 116.0084 118.901 120.9765 120.1226 119.4464 121.2008 119.3528 107.7561 107.9951 108.0561 112.6359 111.5018 108.7343 118.3929 119.0874 122.5198 119.115 120.0755 120.8094 110.2781 101.4982 110.2772 111.0536 112.2034 111.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 11 12 12 21 21 9 9 21 21 10 12 8 8 8 12 12 12 8 8 10 10 6 6 13 13 6 6 11 11 7 7 7 19 19 19 20 20 20 3 3 9 9 9 9 22 22 11 11 23 23 2 2 13 13 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 11 11 18 18 18 9 9 9 9 12 12 12 12 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 9 14 27 28 29 11 13 11 13 4 7 4 7 5 5 15 19 20 15 19 20 4 6 4 6 3 14 3 14 16 22 16 22 1 24 25 1 24 25 1 24 25 17 23 17 23 2 17 2 17 16 26 16 26 14 26 14 26 179.9637 -0.0265 -62.2532 179.9731 62.2176 177.5465 -2.7742 -0.4718 179.2076 1.3936 -179.1918 179.3162 -1.2691 0.2232 178.5494 100.7969 -137.7364 -21.2022 -77.6052 43.8615 160.3958 -171.4319 9.1075 7.0194 -172.4412 -0.3164 179.6744 179.9867 -0.0226 -179.6943 0.3155 -0.02 179.9897 -174.7454 -55.7334 66.8338 64.4927 -176.4953 -53.9281 -54.1838 64.8282 -172.6046 -179.9653 0.0121 0.0452 -179.9774 -179.9697 0.0412 0.0206 -179.9685 -0.0247 179.9788 179.9975 0.001 179.9923 -0.0112 -0.0187 179.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 8010 LenP2D= 25437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.17D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00375 0.00748 0.00784 0.01044 0.01274 0.01476 0.01732 0.01777 0.01850 0.01953 0.01968 0.02025 0.02094 0.02105 0.02117 0.02131 0.02150 0.02166 0.04270 0.04851 0.04961 0.05385 0.05936 0.09195 0.10011 0.10620 0.12039 0.15317 0.15816 0.15992 0.16000 0.16000 0.16002 0.16005 0.16018 0.16386 0.19369 0.21930 0.22366 0.22421 0.22871 0.24061 0.24420 0.24573 0.24934 0.25000 0.25146 0.25447 0.26466 0.29179 0.29929 0.31022 0.31888 0.32079 0.32426 0.32548 0.33032 0.33693 0.33877 0.34054 0.34355 0.34566 0.34825 0.35370 0.38151 0.39023 0.39483 0.41796 0.42322 0.42730 0.44798 0.45914 0.46293 0.46581 0.48641 0.50113 0.54015 0.54912 0.88411 1.04270 RFO step: Lambda=-2.22070209D-07. 1 2 3 0.00172985 0.00000214 0.00000000 0.00000163 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.55837 3.44589 2.65443 2.76930 2.38322 2.40806 2.67478 2.59611 1.94749 2.65565 2.79746 2.75484 2.70403 2.67076 2.90616 2.07988 2.08433 2.66030 2.66124 2.06159 2.67601 2.06613 2.07748 2.07653 2.65440 2.06558 2.09092 2.07729 2.09097 2.06109 2.21442 2.02152 2.04723 2.14848 2.04356 2.09114 2.00604 2.01654 2.17677 2.08988 1.93623 1.88390 1.87211 1.91911 1.92466 1.92701 1.98818 2.19164 2.10337 2.22792 2.07817 1.97709 2.06649 2.09327 2.12343 2.09274 2.10910 2.08135 1.88949 1.84964 1.85112 1.96362 1.95258 1.94969 2.06467 2.07672 2.14180 2.07210 2.10364 2.10745 1.93582 1.83595 1.93578 1.91765 1.91945 1.91766 3.14152 -0.00037 -1.07092 3.13983 1.06739 3.14075 -0.00113 0.00420 -3.13768 0.00285 -3.13559 3.13934 0.00089 -0.02754 3.11754 1.64627 -2.53328 -0.45674 -1.49890 0.60474 2.68128 -3.10347 0.03527 0.04149 -3.10296 -0.00123 3.14064 3.14063 -0.00068 -3.14108 -0.00017 0.00021 3.14112 -3.12258 -1.08451 1.12706 1.07796 3.11603 -0.95559 -1.05102 0.98705 -3.08457 -3.14077 0.00068 0.00050 -3.14123 -3.14116 0.00044 0.00112 -3.14046 0.00013 -3.14147 -3.14133 0.00025 3.14099 -0.00059 -0.00062 3.14099 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00032 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00011 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00006 0.00008 -0.00002 0.00014 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00010 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00002 -0.00002 -0.00003 -0.00007 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00005 0.00006 -0.00001 0.00005 -0.00003 0.00017 -0.00003 0.00005 -0.00002 -0.00003 -0.00008 0.00003 0.00002 0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00006 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00006 -0.00002 0.00005 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00004 0.00018 0.00020 0.00008 0.00011 -0.00021 0.00000 -0.00012 0.00010 -0.00015 -0.00030 -0.00081 -0.00086 -0.00087 -0.00065 -0.00070 -0.00072 0.00010 -0.00009 -0.00005 -0.00024 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00005 0.00002 -0.00003 -0.00038 -0.00045 -0.00035 -0.00028 -0.00034 -0.00025 -0.00033 -0.00040 -0.00031 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00020 -0.00003 0.00003 0.00004 0.00002 0.00034 0.00000 0.00000 0.00004 -0.00013 -0.00002 0.00037 -0.00002 0.00000 0.00005 0.00001 0.00004 -0.00005 -0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00012 -0.00017 -0.00025 0.00020 0.00005 0.00004 0.00004 -0.00007 0.00002 -0.00013 -0.00020 0.00019 0.00011 -0.00008 0.00010 0.00001 0.00004 -0.00006 0.00001 -0.00021 0.00019 0.00004 0.00008 -0.00011 0.00002 0.00002 -0.00004 0.00013 0.00013 0.00002 -0.00013 -0.00005 -0.00007 -0.00002 0.00009 -0.00007 0.00005 -0.00004 -0.00001 0.00000 0.00009 0.00000 0.00000 -0.00008 0.00001 -0.00019 -0.00016 0.00009 0.00005 -0.00001 -0.00041 -0.00044 0.00005 0.00002 0.00049 0.00054 0.00002 0.00008 -0.00075 -0.00078 -0.00242 -0.00248 -0.00237 -0.00238 -0.00245 -0.00234 -0.00007 -0.00012 -0.00010 -0.00015 0.00006 0.00003 0.00008 0.00006 -0.00006 0.00002 -0.00009 -0.00001 0.00000 0.00016 -0.00008 0.00026 0.00042 0.00018 0.00011 0.00027 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00006 -0.00004 -0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00002 -0.00004 0.00000 -0.00006 -0.00012 -0.00002 0.00001 0.00002 -0.00001 0.00027 0.00001 0.00002 0.00002 -0.00016 -0.00003 0.00033 -0.00002 0.00001 0.00006 -0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00006 0.00004 0.00007 -0.00011 -0.00027 0.00025 0.00002 0.00020 0.00001 -0.00002 0.00001 -0.00016 -0.00028 0.00022 0.00013 -0.00003 0.00011 0.00001 0.00002 -0.00003 -0.00001 -0.00015 0.00015 0.00003 0.00006 -0.00009 0.00001 0.00000 -0.00002 0.00008 0.00007 0.00000 -0.00008 -0.00002 -0.00005 -0.00002 0.00006 -0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00006 0.00001 -0.00016 -0.00017 0.00009 0.00007 0.00002 -0.00023 -0.00024 0.00013 0.00013 0.00028 0.00055 -0.00010 0.00017 -0.00090 -0.00108 -0.00323 -0.00334 -0.00324 -0.00304 -0.00315 -0.00305 0.00003 -0.00021 -0.00015 -0.00039 0.00004 0.00006 0.00005 0.00006 -0.00007 -0.00003 -0.00007 -0.00004 -0.00038 -0.00028 -0.00043 -0.00002 0.00008 -0.00007 -0.00022 -0.00013 -0.00027 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00004 3.55825 3.44587 2.65444 2.76932 2.38321 2.40834 2.67479 2.59613 1.94751 2.65549 2.79742 2.75516 2.70402 2.67078 2.90622 2.07988 2.08434 2.66025 2.66121 2.06160 2.67601 2.06612 2.07746 2.07655 2.65436 2.06557 2.09090 2.07728 2.09095 2.06104 2.21446 2.02159 2.04712 2.14821 2.04381 2.09116 2.00624 2.01655 2.17675 2.08989 1.93607 1.88362 1.87233 1.91923 1.92463 1.92712 1.98819 2.19165 2.10334 2.22792 2.07802 1.97724 2.06651 2.09333 2.12334 2.09275 2.10910 2.08134 1.88958 1.84971 1.85113 1.96355 1.95257 1.94964 2.06465 2.07679 2.14175 2.07213 2.10362 2.10744 1.93582 1.83600 1.93579 1.91765 1.91939 1.91767 3.14136 -0.00054 -1.07082 3.13989 1.06742 3.14051 -0.00137 0.00433 -3.13755 0.00313 -3.13505 3.13924 0.00107 -0.02843 3.11646 1.64304 -2.53662 -0.45998 -1.50194 0.60159 2.67823 -3.10344 0.03506 0.04134 -3.10335 -0.00119 3.14070 3.14068 -0.00062 -3.14116 -0.00020 0.00013 3.14109 -3.12296 -1.08479 1.12663 1.07794 3.11611 -0.95566 -1.05125 0.98692 -3.08484 -3.14077 0.00068 0.00050 -3.14124 -3.14113 0.00048 0.00112 -3.14046 0.00010 -3.14145 -3.14135 0.00028 3.14101 -0.00062 -0.00061 3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000037 0.007674 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106940e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 6 6 6 7 7 7 9 9 10 10 10 11 13 13 14 14 15 15 16 17 18 18 18 15 16 11 18 12 8 9 12 21 8 10 12 11 13 15 19 20 14 16 22 17 23 24 25 17 26 27 28 29 1.883 1.8235 1.4047 1.4655 1.2611 1.2743 1.4154 1.3738 1.0306 1.4053 1.4804 1.4578 1.4309 1.4133 1.5379 1.1006 1.103 1.4078 1.4083 1.0909 1.4161 1.0933 1.0994 1.0989 1.4046 1.0931 1.1065 1.0993 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 9 9 12 8 8 10 5 6 6 11 7 7 7 15 15 19 3 3 9 4 4 6 9 9 16 11 11 17 1 1 1 10 10 24 2 2 13 14 14 16 3 3 3 27 27 28 3 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 12 21 21 10 12 12 7 11 13 13 15 19 20 19 20 20 9 14 14 6 7 7 16 22 22 17 23 23 10 24 25 24 25 25 13 17 17 16 26 26 27 28 29 28 29 29 118.092 126.8769 115.8248 117.2977 123.0987 117.0876 119.8134 114.9377 115.5391 124.7196 119.7413 110.9377 107.9395 107.2642 109.9567 110.2749 110.4094 113.9141 125.5715 120.5144 127.6506 119.0704 113.2788 118.401 119.9355 121.6635 119.9049 120.8423 119.2528 108.2599 105.9767 106.0616 112.5073 111.8747 111.7089 118.2967 118.9874 122.7159 118.7224 120.5297 120.7479 110.9141 105.1922 110.9121 109.8734 109.9764 109.8738 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 18 18 11 11 11 12 12 21 21 9 9 21 21 10 12 8 8 8 12 12 12 8 8 10 10 6 6 13 13 6 6 11 11 7 7 7 19 19 19 20 20 20 3 3 9 9 9 9 22 22 11 11 23 23 2 2 13 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 11 11 18 18 18 9 9 9 9 12 12 12 12 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 9 14 27 28 29 11 13 11 13 4 7 4 7 5 5 15 19 20 15 19 20 4 6 4 6 3 14 3 14 16 22 16 22 1 24 25 1 24 25 1 24 25 17 23 17 23 2 17 2 17 16 26 16 26 14 26 14 179.9959 -0.0212 -61.359 179.8988 61.1572 179.9517 -0.0648 0.2406 -179.7759 0.1635 -179.6561 179.8708 0.0512 -1.5778 178.6217 94.3241 -145.146 -26.1692 -85.8807 34.6492 153.6261 -177.8157 2.0209 2.377 -177.7864 -0.0706 179.9456 179.945 -0.0388 -179.9709 -0.0098 0.012 179.9731 -178.9106 -62.1377 64.5757 61.7625 178.5354 -54.7512 -60.2191 56.5538 -176.7329 -179.953 0.0391 0.0289 -179.979 -179.9754 0.0253 0.0642 -179.9351 0.0074 -179.9932 -179.9848 0.0146 179.9654 -0.0339 -0.0352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0312999999999 AuxInfo=1/0/N:18,17,14,15,10,13,16,9,11,12,1,2,6,8,7,4,5,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:29ClClOO1O1NNN2C3CC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s3s9;s4s6s7;s9;s11;s1s10;s2s13;s14s16;s3;s10;s10;s6;s13;s14;s15;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.048883 0.000000 8.658329 5.860072 0.000000 4.493253 4.912006 4.881489 0.000000 4.808005 8.974498 5.498221 4.493115 0.000000 6.146364 5.184671 2.622545 2.324241 3.968803 0.000000 4.047244 6.955390 4.754260 2.307780 2.191140 2.428799 0.000000 4.914774 7.820135 4.462866 3.530123 1.189366 2.780478 1.355707 0.000000 7.204596 3.984467 2.345299 2.905121 5.392259 1.430490 3.784569 4.203627 0.000000 2.682119 7.622287 6.222366 2.714611 2.763634 3.770868 1.500306 2.517275 5.000914 0.000000 8.509182 4.486586 1.380211 4.322061 6.095127 2.443529 4.859690 4.949059 1.433723 6.209882 0.000000 4.799780 5.492835 4.010376 1.215522 3.533209 1.394465 1.469012 2.455400 2.490704 2.514680 3.754682 0.000000 7.259326 2.689022 3.634042 2.803264 6.351087 2.496119 4.446391 5.178050 1.395312 5.373043 2.435198 2.986497 0.000000 9.643108 3.991464 2.468818 5.299028 7.483353 3.734844 6.162584 6.330863 2.462041 7.447577 1.391978 4.945237 2.827557 0.000000 1.787731 7.785911 6.928554 3.073074 3.599565 4.465773 2.486048 3.416082 5.555393 1.527246 6.809905 3.181074 5.752465 7.973129 0.000000 8.570627 1.722676 4.138194 4.154717 7.687768 3.752708 5.838922 6.503972 2.409156 6.768760 2.763911 4.384748 1.402158 2.408576 7.097055 0.000000 9.672505 2.689181 3.719015 5.232810 8.195684 4.252570 6.581792 7.010210 2.824641 7.692678 2.413625 5.203857 2.448949 1.402857 8.101088 1.390858 0.000000 10.044152 6.754920 1.448962 6.327936 6.569975 4.068014 6.107096 5.644972 3.688566 7.593349 2.422916 5.450807 4.853435 2.876323 8.306199 5.060174 4.277544 0.000000 2.917958 7.240846 6.502737 2.520635 3.677992 3.972201 2.144086 3.315972 5.031756 1.116426 6.321837 2.669344 5.194118 7.468328 2.182831 6.546887 7.568064 7.905556 0.000000 2.833236 8.669467 6.793633 3.784474 2.405330 4.530383 2.137502 2.638145 5.852385 1.116762 6.958252 3.425658 6.353785 8.252851 2.192072 7.752887 8.606656 8.090311 1.796943 0.000000 6.569394 6.050637 2.160403 3.230823 3.545416 1.032754 2.601512 2.412716 2.095374 4.082588 2.553785 2.116591 3.380135 3.943899 4.874144 4.504278 4.749666 3.511222 4.451807 4.638935 0.000000 6.450180 2.830044 4.520275 2.101941 6.239061 2.773668 4.152885 5.125305 2.176222 4.805659 3.445355 2.711552 1.099759 3.927037 5.078406 2.173307 3.436729 5.828022 4.506395 5.849097 3.785636 0.000000 10.622942 4.844540 2.770783 6.336894 8.150577 4.608122 7.023864 7.040069 3.454053 8.369849 2.165257 5.895061 3.914922 1.087414 8.924440 3.391770 2.155463 2.591463 8.437599 9.119318 4.634600 5.014304 0.000000 2.375003 8.307962 6.914173 3.721774 3.321982 4.671608 2.744505 3.289032 5.813810 2.203556 6.941239 3.579509 6.170865 8.141738 1.105923 7.499209 8.390882 8.215904 3.122712 2.600956 4.913507 5.630162 9.027983 0.000000 2.379318 6.903647 6.753200 2.522741 4.373595 4.249720 2.817873 3.924557 5.111140 2.193231 6.431049 2.969943 5.085804 7.474404 1.110889 6.360846 7.445730 8.159663 2.506922 3.121885 4.849621 4.323024 8.469451 1.801754 0.000000 10.667620 2.844315 4.623908 6.237356 9.282513 5.342997 7.665767 8.098005 3.915070 8.751289 3.403491 6.275430 3.434665 2.165750 9.123911 2.162715 1.090491 4.947502 8.591331 9.678612 5.819924 4.330351 2.482386 9.420932 8.422594 0.000000 10.664761 6.754515 2.096434 6.771329 7.246832 4.585450 6.693594 6.311073 4.052390 8.144303 2.736399 5.964695 5.084374 2.869057 8.966684 5.120969 4.212792 1.093984 8.333036 8.637492 4.121857 6.094478 2.400856 8.979409 8.801757 4.757314 0.000000 10.046342 7.711891 1.985374 6.686379 6.162297 4.364385 6.073896 5.383309 4.326696 7.567215 3.259434 5.675277 5.613322 3.929863 8.330866 5.996475 5.320814 1.098843 7.981586 7.926996 3.588329 6.502877 3.689395 8.151896 8.324784 6.033335 1.807749 0.000000 10.482489 6.753604 2.096445 6.752818 7.195318 4.588870 6.682544 6.258364 4.052610 8.163412 2.736146 5.952743 5.084347 2.868234 8.710158 5.120293 4.211784 1.094013 8.521798 8.726959 4.131067 6.094695 2.399651 8.549797 8.479985 4.756011 1.816100 1.807605 0.000000 0.4678436 0.1605421 0.1210958 -14.14198 -14.09399 -14.06336 -10.06726 -9.98414 -9.97346 -9.96952 -9.96336 -9.96125 -9.96033 -9.92585 -9.92211 -9.91803 -9.18687 -9.17690 -7.01221 -7.00251 -6.99869 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0.60151 0.61475 0.61733 0.62388 0.63657 0.64152 0.66933 0.67605 0.69248 0.70462 0.71401 0.72634 0.73642 0.73987 0.76893 0.78854 0.79572 0.79996 0.80247 0.83488 0.86694 0.87996 0.89864 0.90031 0.92209 0.94189 0.95460 0.96806 1.00240 1.00266 1.04055 1.04242 1.06175 1.06660 1.06956 1.07936 1.11949 1.15138 1.16720 1.19361 1.20082 1.22538 1.25653 1.32771 1.37418 1.40425 1.45516 1.49637 1.68224 1.69427 1.77899 5.87226 5.89885 5.90015 5.90734 5.91138 5.91248 8.68833 8.87118 22.25406 22.37699 22.47109 22.50019 22.53105 22.57624 22.58731 22.65723 22.68573 22.78195 31.29797 31.44903 31.49746 41.49407 41.52757 41.54283 217.57255 217.78946 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 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-0.00083 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22406 0.97376 1.01202 1.08295 0.92146 1.78941 1.79785 1.80127 0.22831 0.22777 0.22751 0.75497 0.86056 0.90391 0.66927 0.85253 0.93095 0.74381 1.22405 0.97431 1.00989 1.08677 0.92444 1.80210 1.78463 1.80237 0.22698 0.22820 0.22762 0.91966 0.69952 0.91584 0.91796 0.55726 0.96405 1.13224 0.85946 0.93663 0.89503 1.17092 0.97946 1.31073 0.37622 0.16142 0.47670 1.13242 0.85924 0.96992 0.84276 1.30757 1.05931 1.05394 0.42402 0.19924 0.38263 1.13256 0.85897 0.98454 0.89663 1.06366 1.28331 1.01641 0.21018 0.39739 0.34836 1.15909 0.83118 0.81852 0.75398 0.94953 1.01510 1.16246 0.13059 0.19297 0.46027 1.15943 0.83067 0.84692 0.72192 0.97054 0.93277 1.11795 0.18109 0.03580 0.40139 1.16015 0.82987 0.94183 0.79909 1.07908 0.90521 0.81355 0.09203 0.13055 0.21433 1.17431 0.81403 0.76084 0.31371 0.80767 0.94437 0.84322 -0.06317 -0.12332 0.20365 1.17432 0.81425 0.73326 0.63178 0.84753 0.87644 0.90810 0.12026 0.11669 0.12681 1.17435 0.81390 0.77073 0.29713 0.94524 0.77277 0.85026 0.04679 -0.03339 0.20126 1.17442 0.81434 0.79412 0.12413 0.84587 0.87120 0.79932 0.06019 0.05407 0.14421 1.17429 0.81400 0.74694 0.54606 0.93003 0.92920 0.78905 -0.02864 0.11522 0.21997 1.17427 0.81413 0.74735 0.50787 0.91285 0.93446 0.81280 0.04953 0.07722 0.27602 1.17434 0.81418 0.73215 0.76114 0.82336 0.89938 0.91512 0.14093 0.20117 0.14863 1.17433 0.81395 0.74668 0.64671 0.95044 0.80680 0.85263 0.00341 -0.06011 0.25044 1.17433 0.81406 0.74901 0.52720 0.94106 0.90436 0.78921 0.13093 0.00066 0.21933 1.17433 0.81426 0.75181 0.68499 0.88236 0.79567 0.97042 0.15428 0.12543 0.17708 0.50051 0.23020 0.49895 0.23163 0.46993 0.15408 0.49793 0.17729 0.51662 0.23175 0.50799 0.22010 0.50324 0.18731 0.51335 0.23227 0.51595 0.25372 0.51290 0.23850 0.51592 0.25351 -3.9006 -4.0142 -0.6478 5.6346 -123.3629 -122.1252 -116.7129 13.8315 3.5211 1.3242 -2.6292 -1.3915 4.0208 13.8315 3.5211 1.3242 -238.7204 -165.9343 40.3253 -89.8722 -90.5294 3.9656 -12.7966 -41.2806 5.2935 -9.3766 -7953.5617 -2575.2313 -222.8660 -218.4691 -43.5276 -91.9808 -34.8245 -134.3630 -60.6338 -1855.8151 -1281.2900 -473.6838 4.2155 -15.9625 -68.0721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0312999999999 AuxInfo=1/0/N:18,17,14,15,10,13,16,9,11,12,1,2,6,8,7,4,5,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:29ClClOO1O1NNN2C3CC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s3s9;s4s6s7;s9;s11;s1s10;s2s13;s14s16;s3;s10;s10;s6;s13;s14;s15;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.696125 0.000000 8.614195 6.015408 0.000000 4.772187 5.147560 4.941517 0.000000 4.813536 9.119320 5.159750 4.602395 0.000000 6.247910 5.288190 2.610557 2.365266 3.914833 0.000000 4.136672 7.116134 4.581972 2.345688 2.260270 2.365477 0.000000 5.024797 7.868902 4.082383 3.589340 1.274292 2.641037 1.405312 0.000000 7.408074 4.097316 2.377001 2.996552 5.304434 1.415432 3.734144 4.031289 0.000000 2.779474 7.943635 6.059309 2.812902 2.752487 3.737828 1.480350 2.537406 5.019931 0.000000 8.616153 4.616478 1.404665 4.399032 5.866591 2.407765 4.738751 4.652012 1.430914 6.143367 0.000000 4.974595 5.658470 3.966279 1.261147 3.579323 1.373803 1.457796 2.442498 2.494914 2.542139 3.724693 0.000000 7.645277 2.782613 3.688358 2.943473 6.368758 2.505919 4.480121 5.106813 1.413307 5.519893 2.459967 3.045459 0.000000 9.841390 4.106351 2.501106 5.411376 7.274134 3.714159 6.076582 6.057748 2.464745 7.438137 1.407769 4.944872 2.846872 0.000000 1.883010 8.338667 6.788876 3.372102 3.474008 4.491128 2.486683 3.395447 5.680929 1.537875 6.823284 3.315154 6.067561 8.070968 0.000000 9.006722 1.823486 4.192700 4.311202 7.669469 3.757472 5.866796 6.397003 2.423634 6.928060 2.792993 4.445484 1.408268 2.426955 7.441363 0.000000 10.023981 2.789389 3.769271 5.383414 8.085969 4.252052 6.563762 6.823361 2.840332 7.786890 2.444358 5.245829 2.468704 1.416081 8.350252 1.404648 0.000000 9.963940 6.916543 1.465451 6.405992 6.174734 4.073692 5.935596 5.246423 3.730820 7.414213 2.461554 5.421353 4.917758 2.917398 8.131016 5.122671 4.332370 0.000000 2.963955 7.549955 6.429079 2.488694 3.711231 3.953998 2.099170 3.346197 5.073793 1.100627 6.316480 2.643832 5.337193 7.521386 2.175283 6.720064 7.703873 7.835008 0.000000 2.954786 8.905846 6.505784 3.822731 2.362876 4.424021 2.092164 2.626929 5.776850 1.102978 6.776817 3.392618 6.411037 8.121107 2.181100 7.812788 8.586656 7.770348 1.809592 0.000000 6.522914 6.152996 2.122820 3.242257 3.370631 1.030568 2.459273 2.144590 2.082401 3.937506 2.507755 2.061071 3.389770 3.913976 4.732126 4.505411 4.741995 3.497649 4.363036 4.415401 0.000000 6.929111 2.924778 4.550487 2.247571 6.332538 2.772476 4.230124 5.127263 2.174037 5.022252 3.450003 2.782955 1.090947 3.937818 5.499260 2.187768 3.458596 5.871715 4.690805 5.987743 3.782516 0.000000 10.771935 4.960511 2.792871 6.446334 7.881194 4.587795 6.914038 6.723172 3.460853 8.324021 2.180695 5.886717 3.940174 1.093348 8.968689 3.416152 2.171143 2.619392 8.471015 8.940764 4.601648 5.031120 0.000000 2.427732 8.928809 6.763737 4.112827 3.123768 4.747619 2.796302 3.272154 5.986554 2.206359 6.974528 3.790068 6.546889 8.259841 1.099355 7.897083 8.677335 8.006825 3.106718 2.534472 4.789666 6.117338 9.077508 0.000000 2.428611 7.581229 6.703613 2.913844 4.243856 4.322641 2.805865 3.882435 5.321111 2.198129 6.540265 3.142802 5.506458 7.682905 1.098852 6.825291 7.814696 8.084334 2.507683 3.105407 4.752954 4.858604 8.628248 1.819268 0.000000 11.056250 2.921697 4.676062 6.396687 9.167947 5.344987 7.653955 7.908629 3.933326 8.861796 3.437964 6.323527 3.454857 2.184636 9.401386 2.176639 1.093057 5.003769 8.747422 9.671326 5.813797 4.357166 2.505647 9.733933 8.826411 0.000000 10.649899 6.911626 2.128251 6.863790 6.870193 4.605693 6.546520 5.926502 4.101961 8.008903 2.781339 5.951405 5.153106 2.906054 8.855433 5.182784 4.261481 1.106470 8.321605 8.346313 4.129415 6.146630 2.418375 8.821815 8.809985 4.804009 0.000000 9.931572 7.906231 2.049438 6.809514 5.781050 4.445125 5.952079 5.035235 4.425260 7.401133 3.334984 5.704224 5.726334 3.986359 8.127462 6.092401 5.394488 1.099252 7.934804 7.617140 3.659267 6.599227 3.714206 7.892187 8.214331 6.097954 1.805428 0.000000 10.440912 6.908145 2.128246 6.864225 6.849800 4.606489 6.546183 5.911744 4.101098 8.019782 2.779898 5.952062 5.151273 2.903021 8.571959 5.179851 4.258114 1.106495 8.466921 8.455483 4.129613 6.145279 2.414830 8.397320 8.426886 4.800281 1.812493 1.805452 0.000000 0.4737743 0.1523076 0.1171155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 205 205 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7970 LenP2D= 25272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.85D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1696.14847789502 -1695.84143841315 0.307039481870 -1696.35507448214 -0.513636068987 -1696.40599229750 -0.050917815359 -1696.47521229016 -0.069219992660 -1696.49048771871 -0.015275428547 -1696.49671777534 -0.006230056635 -1696.49708954749 -0.000371772144 -1696.49713335575 -0.000043808262 -1696.49713541704 -0.000002061289 -1696.49722827971 -0.000092862675 -1696.49722839770 -0.000000117993 -1696.49722828286 0.000000114841 -1696.49722863240 -0.000000349532 -1696.49722869504 -0.000000062643 -1696.49722869829 -0.000000003253 -1696.49722869858 -0.000000000287 -1696.49722869863 -0.000000000052 -1696.49722869861 0.000000000018 -1696.49722870 19 1.691414258408e+03 -6.997313338928e+03 2.111203302277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53463037e+00 -1.57930067e+00 -2.54879918e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030010598 0.020370163 0.007042525 -0.012646644 0.045495751 0.003936987 0.008701443 -0.004793941 0.000612234 -0.000420892 0.062489692 0.006905866 0.116083358 -0.045814581 0.006506298 0.002572076 0.000706786 -0.000702770 0.002696274 0.041357835 0.013220364 -0.125635285 0.009724488 -0.014865201 0.007263126 -0.008741034 -0.000110436 -0.001376305 -0.004983714 0.010818217 0.015378551 0.008071152 0.002860923 -0.004174856 -0.070031544 -0.007129818 0.006011820 0.014160911 0.002496677 -0.005130285 -0.003494611 -0.001003470 -0.025713461 -0.008673315 -0.015892871 0.008701004 -0.026388849 -0.002161492 -0.009328262 -0.001352327 -0.001297963 0.013867387 -0.006353499 0.000870011 0.000047793 -0.004625062 -0.008421074 -0.007012489 0.001106603 -0.006156692 0.003388112 0.005099002 0.000308740 -0.004434905 -0.005752315 -0.001272024 -0.002422995 -0.002971821 -0.000658467 -0.000207299 -0.000448309 0.003942310 0.004426828 -0.005199519 0.003695668 -0.001785607 0.001226874 -0.000079742 -0.006891830 -0.002711453 0.003709823 -0.006243255 -0.005897206 -0.001472823 -0.005723999 -0.001576156 -0.005701801 0.125635285 0.023922117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1696.52579422426 -1696.52581762133 -0.000023397073 -1696.52581371288 0.000003908451 -1696.52581792894 -0.000004216060 -1696.52581809998 -0.000000171036 -1696.52581812137 -0.000000021396 -1696.52581812284 -0.000000001466 -1696.52581812332 -0.000000000482 -1696.52581812337 -0.000000000045 -1696.52581812342 -0.000000000052 -1696.52581812 10 1.690492618536e+03 -6.956776169027e+03 2.091463862796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704930 -100.696958 -18.823688 -18.821620 -18.776963 -14.149836 -14.104826 -14.066776 -10.068359 -9.991336 -9.980816 -9.974966 -9.973473 -9.970605 -9.967831 -9.934568 -9.931644 -9.927943 -9.183934 -9.175559 -7.009794 -7.001525 -6.995888 -6.995597 -6.987682 -6.987305 -1.085004 -1.005449 -0.998390 -0.911467 -0.889092 -0.816393 -0.786564 -0.769366 -0.723012 -0.709368 -0.699453 -0.659625 -0.645300 -0.616277 -0.588155 -0.562734 -0.541242 -0.517605 -0.502344 -0.487223 -0.469582 -0.460082 -0.450612 -0.440681 -0.438895 -0.428764 -0.416825 -0.408021 -0.402203 -0.394908 -0.391734 -0.377317 -0.370230 -0.366435 -0.362047 -0.352848 -0.347939 -0.326793 -0.314498 -0.301490 -0.278648 -0.271624 -0.271385 -0.261669 -0.260131 -0.257337 -0.232724 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1.254725 1.324189 1.373189 1.395371 1.445822 1.491466 1.676918 1.682211 1.760999 5.873181 5.897674 5.898830 5.907880 5.909964 5.913538 8.653659 8.818967 22.244719 22.365663 22.464003 22.489836 22.517168 22.566439 22.577460 22.650039 22.667087 22.758601 31.283000 31.430228 31.491535 41.475350 41.519737 41.530616 217.528115 217.722607 137.016885 137.017137 29.116603 29.116465 29.117225 22.048799 22.043853 22.043712 15.958700 15.955442 15.955619 15.958342 15.956200 15.957973 15.957396 15.954684 15.954899 15.953511 21.398125 21.398408 20.478990 20.479569 20.497644 20.497621 20.497536 20.498082 2.474669 2.402544 2.532764 2.372584 2.076065 1.876547 2.246715 2.354890 2.020829 2.046371 1.888776 2.063861 1.985378 1.864950 1.580524 1.653080 1.605595 1.667764 1.662700 1.912004 1.845827 1.497802 1.562496 1.245275 1.204856 1.549528 1.326636 1.496190 1.456681 2.296431 1.565293 1.996834 1.230283 1.678274 1.981140 1.394223 1.697443 1.564288 2.095777 1.743562 2.246787 1.984634 2.402673 2.296735 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3.152988 3.391523 2.964759 2.940689 3.281147 3.473255 3.534207 3.766967 5.019241 5.029712 5.434002 16.519012 16.519194 16.530993 16.527523 16.565996 16.559941 34.764160 34.866774 57.408545 57.396237 57.409114 57.390636 57.407605 57.406885 57.381058 57.398563 57.395904 57.383797 80.082372 80.066890 80.072939 105.844207 105.844989 105.841321 561.714609 561.936906 1.690492618536D+03 PT2054.400S 2018-03-19T17:15:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.002362 -0.009467 -0.298803 -0.231064 -0.192017 -0.473690 -0.198480 0.034300 0.324670 -0.349453 0.160966 0.318129 -0.236124 -0.306503 -0.610407 -0.185273 -0.250160 -0.530630 0.269299 0.269416 0.375993 0.324783 0.251634 0.271914 0.309450 0.254381 0.230331 0.248603 0.230565 0.00000 -14.14984 -14.10483 -14.06678 -10.06836 -9.99134 -9.98082 -9.97497 -9.97347 -9.97061 -9.96783 -9.93457 -9.93164 -9.92794 -9.18393 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-0.00248 -0.00144 0.04763 -0.00147 -0.00069 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97404 1.01223 1.08435 0.92649 1.78770 1.79822 1.80137 0.22885 0.22803 0.22778 0.72805 0.86192 0.90169 0.67747 0.88143 0.95217 0.74383 1.22402 0.97463 1.01024 1.08833 0.92897 1.80081 1.78430 1.80242 0.22742 0.22876 0.22789 0.89909 0.68834 0.91314 0.91976 0.61568 0.97863 1.13228 0.85944 0.93772 0.90559 1.16656 0.96677 1.30829 0.38622 0.16942 0.47785 1.13252 0.85917 0.97447 0.86115 1.30238 1.02344 1.05373 0.43717 0.21995 0.39024 1.13274 0.85885 0.99261 0.93001 1.03599 1.25893 0.99808 0.24673 0.40903 0.36697 1.15905 0.83118 0.81993 0.74354 0.96314 1.02979 1.15325 0.12247 0.20037 0.44701 1.15945 0.83069 0.84698 0.73496 0.97490 0.92349 1.10711 0.16826 0.03685 0.40686 1.16044 0.82966 0.95628 0.85105 1.05530 0.85430 0.78934 0.10920 0.11030 0.23839 1.17431 0.81405 0.76129 0.31284 0.80895 0.94118 0.84414 -0.06776 -0.12891 0.20163 1.17429 0.81426 0.73727 0.61926 0.81329 0.92478 0.91061 0.08088 0.14075 0.11638 1.17438 0.81392 0.76870 0.32553 0.93136 0.77291 0.84620 0.04367 -0.03834 0.20164 1.17444 0.81438 0.79411 0.12456 0.84022 0.86551 0.79881 0.08666 0.04497 0.15364 1.17431 0.81403 0.74885 0.54910 0.92318 0.92557 0.78975 -0.02168 0.13879 0.22056 1.17431 0.81414 0.74759 0.52124 0.90468 0.92833 0.80729 0.03764 0.09039 0.27506 1.17445 0.81414 0.73593 0.76383 0.77290 0.91038 0.90565 0.13164 0.22044 0.14148 1.17446 0.81396 0.74400 0.67890 0.92751 0.77338 0.84117 -0.04165 -0.04598 0.24509 1.17436 0.81409 0.75035 0.54105 0.94347 0.89146 0.78456 0.13977 -0.00661 0.22063 1.17435 0.81430 0.74896 0.69005 0.89224 0.77962 0.96064 0.16953 0.11739 0.17909 0.50415 0.21941 0.50354 0.22522 0.46917 0.13543 0.50140 0.17272 0.51380 0.23747 0.50917 0.21301 0.50832 0.19576 0.51097 0.23212 0.51108 0.25990 0.51185 0.23558 0.51109 0.26015 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.039658 -0.056279 -0.310150 -0.254213 -0.229936 -0.469728 -0.189534 0.045735 0.338271 -0.331778 0.160015 0.302686 -0.262455 -0.300680 -0.570841 -0.110840 -0.253143 -0.526162 0.276441 0.271243 0.395395 0.325886 0.248732 0.277815 0.295919 0.256914 0.229019 0.252574 0.228752 0.00000 -1.47577854e+00 -1.79641110e+00 -4.25758959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7511 -4.5660 -1.0822 6.0075 -125.6632 -123.1610 -117.2571 14.4317 3.5030 1.6290 -3.6361 -1.1339 4.7700 14.4317 3.5030 1.6290 -230.5477 -176.1186 33.4631 -80.2028 -102.1268 0.5944 -9.0118 -43.8934 -0.4697 -8.9347 -8461.7874 -2506.1704 -240.4727 -132.2288 11.4690 28.7757 -48.0434 -90.5561 -82.4009 -1910.4229 -1355.0041 -466.4079 5.6122 -0.3105 -34.2637 0 -1696.5258181 4.962E-9 5.054E-5 -2.7033336,-0.8430523,3.5463859,10.7296241,2.6043908,1.2111309 C01 [X(C10H11Cl2N3O3)] -1.4757785 -1.7964111 -0.425759 @ -0.000047979 -0.000024486 -0.000006502 0.000013586 -0.000025992 -0.000001389 -0.000001037 0.000012865 -0.000000854 0.000006497 0.000001146 0.000002604 0.000264961 -0.000188892 -0.000031273 -0.000035850 0.000044662 0.000009312 0.000026460 -0.000013627 -0.000032634 -0.000162600 0.000209642 0.000058352 -0.000027333 -0.000041226 -0.000022184 -0.000029278 -0.000048804 0.000025458 -0.000042034 -0.000000133 -0.000006886 -0.000078734 0.000003500 -0.000003686 -0.000026244 0.000035315 0.000010795 0.000041032 -0.000016582 0.000000633 0.000073497 0.000024672 -0.000013806 0.000007846 -0.000026774 -0.000005282 0.000014391 0.000046470 0.000004339 -0.000029536 -0.000002532 -0.000006223 -0.000011485 0.000004960 0.000008467 0.000012063 -0.000010981 0.000009658 0.000006008 -0.000010749 -0.000000049 0.000000309 0.000011585 0.000003798 0.000007347 0.000009676 -0.000000375 -0.000015109 -0.000001305 0.000003992 -0.000002826 0.000001656 -0.000004407 0.000015704 -0.000002882 0.000002163 0.000013717 0.000006217 -0.000024827 -0.000001986 0.000002582 -0.000002427 0.000008615 0.000000016 0.000023235 281.0312999999999 AuxInfo=1/0/N:18,17,14,15,10,13,16,9,11,12,1,2,6,8,7,4,5,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:29ClClOO1O1NNN2C3CC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s3s9;s4s6s7;s9;s11;s1s10;s2s13;s14s16;s3;s10;s10;s6;s13;s14;s15;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000276057 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H11Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.0312999999999 0 1 AuxInfo=1/0/N:18,17,14,15,10,13,16,9,11,12,1,2,6,8,7,4,5,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:29ClClOO1O1NNN2C3CC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s3s9;s4s6s7;s9;s11;s1s10;s2s13;s14s16;s3;s10;s10;s6;s13;s14;s15;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4234.inp" -scrdir="/scratch/" chk=000276057-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 000276057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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| 0.000271 0.000059 0.039569 0.011242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.2939458114 218 500 218 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0312999999999 AuxInfo=1/0/N:18,17,14,15,10,13,16,9,11,12,1,2,6,8,7,4,5,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:29ClClOO1O1NNN2C3CC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s3s9;s4s6s7;s9;s11;s1s10;s2s13;s14s16;s3;s10;s10;s6;s13;s14;s15;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.696124 0.000000 8.614194 6.015408 0.000000 4.772186 5.147560 4.941517 0.000000 4.813535 9.119319 5.159749 4.602395 0.000000 6.247910 5.288189 2.610558 2.365266 3.914833 0.000000 4.136672 7.116134 4.581971 2.345688 2.260270 2.365477 0.000000 5.024796 7.868902 4.082383 3.589340 1.274291 2.641037 1.405311 0.000000 7.408074 4.097315 2.377001 2.996553 5.304434 1.415432 3.734144 4.031290 0.000000 2.779474 7.943634 6.059309 2.812902 2.752487 3.737828 1.480351 2.537405 5.019931 0.000000 8.616152 4.616478 1.404666 4.399032 5.866590 2.407765 4.738751 4.652013 1.430913 6.143367 0.000000 4.974594 5.658469 3.966279 1.261147 3.579323 1.373803 1.457797 2.442498 2.494914 2.542140 3.724693 0.000000 7.645277 2.782612 3.688358 2.943474 6.368758 2.505919 4.480121 5.106814 1.413307 5.519893 2.459966 3.045459 0.000000 9.841389 4.106350 2.501107 5.411376 7.274134 3.714159 6.076581 6.057749 2.464744 7.438137 1.407770 4.944871 2.846871 0.000000 1.883009 8.338666 6.788876 3.372102 3.474008 4.491128 2.486683 3.395446 5.680930 1.537875 6.823284 3.315154 6.067561 8.070968 0.000000 9.006722 1.823486 4.192700 4.311202 7.669468 3.757471 5.866796 6.397003 2.423633 6.928060 2.792992 4.445483 1.408267 2.426954 7.441363 0.000000 10.023981 2.789389 3.769271 5.383415 8.085969 4.252052 6.563762 6.823362 2.840332 7.786890 2.444358 5.245829 2.468704 1.416081 8.350253 1.404648 0.000000 9.963940 6.916542 1.465450 6.405992 6.174733 4.073692 5.935595 5.246423 3.730820 7.414213 2.461554 5.421352 4.917758 2.917398 8.131016 5.122670 4.332370 0.000000 2.963955 7.549955 6.429079 2.488694 3.711231 3.953998 2.099171 3.346196 5.073793 1.100627 6.316480 2.643833 5.337194 7.521386 2.175283 6.720064 7.703873 7.835008 0.000000 2.954786 8.905845 6.505783 3.822730 2.362876 4.424022 2.092165 2.626929 5.776850 1.102977 6.776817 3.392618 6.411037 8.121107 2.181100 7.812788 8.586656 7.770347 1.809592 0.000000 6.522914 6.152996 2.122819 3.242257 3.370631 1.030568 2.459272 2.144591 2.082402 3.937506 2.507755 2.061071 3.389771 3.913976 4.732127 4.505410 4.741995 3.497649 4.363036 4.415401 0.000000 6.929111 2.924777 4.550488 2.247572 6.332538 2.772476 4.230124 5.127264 2.174037 5.022253 3.450003 2.782954 1.090947 3.937817 5.499260 2.187768 3.458596 5.871715 4.690806 5.987743 3.782516 0.000000 10.771935 4.960511 2.792871 6.446334 7.881194 4.587795 6.914038 6.723173 3.460854 8.324021 2.180696 5.886717 3.940175 1.093349 8.968689 3.416152 2.171143 2.619392 8.471016 8.940764 4.601648 5.031121 0.000000 2.427731 8.928809 6.763737 4.112826 3.123769 4.747620 2.796302 3.272154 5.986555 2.206359 6.974528 3.790069 6.546890 8.259841 1.099355 7.897083 8.677336 8.006825 3.106718 2.534472 4.789667 6.117338 9.077508 0.000000 2.428610 7.581229 6.703614 2.913843 4.243856 4.322641 2.805866 3.882435 5.321112 2.198129 6.540265 3.142802 5.506459 7.682906 1.098853 6.825290 7.814697 8.084334 2.507683 3.105407 4.752955 4.858604 8.628249 1.819268 0.000000 11.056250 2.921697 4.676062 6.396687 9.167946 5.344987 7.653954 7.908629 3.933325 8.861796 3.437964 6.323526 3.454857 2.184636 9.401386 2.176639 1.093057 5.003769 8.747422 9.671325 5.813796 4.357166 2.505647 9.733934 8.826411 0.000000 10.649898 6.911626 2.128251 6.863790 6.870192 4.605692 6.546519 5.926502 4.101961 8.008903 2.781339 5.951404 5.153106 2.906055 8.855433 5.182783 4.261481 1.106470 8.321605 8.346312 4.129415 6.146630 2.418375 8.821815 8.809986 4.804009 0.000000 9.931571 7.906231 2.049438 6.809513 5.781049 4.445125 5.952078 5.035235 4.425259 7.401132 3.334984 5.704224 5.726334 3.986359 8.127462 6.092400 5.394488 1.099252 7.934804 7.617140 3.659267 6.599227 3.714206 7.892187 8.214331 6.097954 1.805428 0.000000 10.440912 6.908145 2.128246 6.864225 6.849800 4.606489 6.546183 5.911744 4.101098 8.019782 2.779898 5.952062 5.151273 2.903022 8.571959 5.179851 4.258114 1.106495 8.466922 8.455483 4.129613 6.145280 2.414830 8.397321 8.426887 4.800281 1.812493 1.805452 0.000000 C10H11Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0312999999999 AuxInfo=1/0/N:18,17,14,15,10,13,16,9,11,12,1,2,6,8,7,4,5,3/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1/rA:29ClClOO1O1NNN2C3CC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7;s3s9;s4s6s7;s9;s11;s1s10;s2s13;s14s16;s3;s10;s10;s6;s13;s14;s15;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4737743 0.1523077 0.1171155 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7970 LenP2D= 25272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.85D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1696.15764023226 -1696.19563010788 -0.037989875627 -1696.22615864114 -0.030528533260 -1695.61135066126 0.614807979888 -1696.48324992006 -0.871899258802 -1696.49046776425 -0.007217844196 -1696.52149623346 -0.031028469202 -1696.52512555086 -0.003629317402 -1696.52576324335 -0.000637692495 -1696.52578513537 -0.000021892018 -1696.52581339201 -0.000028256633 -1696.52581020862 0.000003183382 -1696.52581386237 -0.000003653750 -1696.52581374425 0.000000118122 -1696.52581394138 -0.000000197123 -1696.52581396746 -0.000000026082 -1696.52581396859 -0.000000001131 -1696.52581396863 -0.000000000045 -1696.52581396869 -0.000000000051 -1696.52581397 19 1.690492562980e+03 -6.956776217487e+03 2.091463894727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184711. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.19D-14 1.11D-09 XBig12= 5.49D+02 1.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.19D-14 1.11D-09 XBig12= 3.63D+02 5.10D+00. 87 vectors produced by pass 2 Test12= 1.19D-14 1.11D-09 XBig12= 1.20D+00 1.40D-01. 87 vectors produced by pass 3 Test12= 1.19D-14 1.11D-09 XBig12= 1.20D-03 4.67D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.11D-09 XBig12= 3.32D-07 6.60D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.11D-09 XBig12= 2.49D-11 4.94D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.11D-09 XBig12= 3.17D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.014 8.718 201.665 -9.729 5.207 77.182 411.993 35.238 439.841 -24.054 18.472 117.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1777.300S 2018-03-19T17:22:50.000+01:00 -100.70493 -100.69694 -18.82369 -18.82162 -18.77696 -14.14984 -14.10483 -14.06678 -10.06836 -9.99134 -9.98083 -9.97497 -9.97348 -9.97060 -9.96783 -9.93458 -9.93165 -9.92795 -9.18394 -9.17555 -7.00979 -7.00151 -6.99589 -6.99560 -6.98767 -6.98729 -1.08501 -1.00545 -0.99839 -0.91147 -0.88909 -0.81640 -0.78656 -0.76937 -0.72301 -0.70937 -0.69946 -0.65963 -0.64530 -0.61628 -0.58816 -0.56274 -0.54124 -0.51761 -0.50235 -0.48722 -0.46958 -0.46008 -0.45061 -0.44068 -0.43890 -0.42877 -0.41683 -0.40802 -0.40220 -0.39491 -0.39173 -0.37732 -0.37023 -0.36644 -0.36204 -0.35285 -0.34794 -0.32679 -0.31450 -0.30149 -0.27865 -0.27163 -0.27139 -0.26166 -0.26013 -0.25733 -0.23273 -0.22395 -0.20449 -0.14083 -0.06848 -0.04917 -0.03673 -0.01920 -0.01281 0.01155 0.06557 0.06955 0.07379 0.08378 0.08675 0.08909 0.09979 0.10975 0.12810 0.13037 0.13542 0.14306 0.14824 0.16056 0.16615 0.17349 0.17858 0.19073 0.20179 0.20704 0.21026 0.21272 0.22521 0.23060 0.24122 0.26310 0.26630 0.26794 0.27374 0.27918 0.29364 0.30006 0.30172 0.31542 0.33711 0.33997 0.34784 0.35420 0.36167 0.36526 0.36804 0.37710 0.37998 0.38781 0.40119 0.40845 0.41971 0.42607 0.43234 0.45153 0.45426 0.48077 0.48833 0.49781 0.51699 0.52421 0.55669 0.57317 0.57918 0.59653 0.60577 0.61266 0.61615 0.64058 0.64304 0.66173 0.66596 0.69097 0.70143 0.71404 0.72678 0.73043 0.73671 0.76333 0.78589 0.78949 0.79792 0.80215 0.82872 0.86356 0.87115 0.89038 0.90304 0.92880 0.93231 0.93922 0.95927 0.99802 1.00378 1.02450 1.03863 1.05633 1.06072 1.07360 1.08000 1.11897 1.13563 1.14828 1.18335 1.20433 1.23093 1.25471 1.32418 1.37319 1.39536 1.44581 1.49147 1.67691 1.68221 1.76100 5.87319 5.89767 5.89885 5.90788 5.90996 5.91356 8.65367 8.81896 22.24471 22.36566 22.46401 22.48983 22.51716 22.56643 22.57747 22.65003 22.66708 22.75859 31.28299 31.43022 31.49153 41.47535 41.51974 41.53062 217.52813 217.72260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.039651 -0.056276 -0.310152 -0.254225 -0.229926 -0.469741 -0.189562 0.045731 0.338190 -0.331592 0.160113 0.302632 -0.262380 -0.300780 -0.570898 -0.110816 -0.253120 -0.526135 0.276398 0.271204 0.395409 0.325888 0.248722 0.277817 0.295922 0.256912 0.229010 0.252562 0.228747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O N N N C C C C C C C C C C -0.039651 -0.056276 -0.310152 -0.254225 -0.229926 -0.074332 -0.189562 0.045731 0.338190 0.216010 0.160113 0.302632 0.063507 -0.052058 0.002841 -0.110816 0.003792 0.184183 0.00000 -1.55702942e+00 1.76105639e+00 2.45945013e-01 2.45013503e+02 8.71783898e+00 2.01664922e+02 -9.72920465e+00 5.20677682e+00 7.71823602e+01 -7.3049 -0.0015 -0.0010 0.0019 0.8200 3.9140 17.0482 25.6303 41.5627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4664 25.6157 41.5572 57.5945 75.1593 81.5234 92.2554 128.7264 137.9464 150.7880 176.0945 212.7727 218.6305 232.2129 267.4061 275.5344 308.9660 339.2444 354.7278 366.5757 380.4152 448.7455 457.1791 471.9113 540.7642 574.9744 591.2392 619.2768 688.2740 704.7540 724.6907 727.0570 759.5101 793.4927 798.8505 847.6844 851.8591 889.3989 908.9308 921.2141 926.1126 991.9740 1040.5700 1053.2925 1077.0173 1090.2695 1117.0715 1130.4491 1153.0070 1198.7971 1208.4085 1244.1285 1261.7844 1266.9477 1274.4697 1324.4829 1358.0689 1377.3171 1387.9871 1419.9801 1435.3639 1437.8630 1454.5672 1467.0224 1468.1921 1482.1567 1517.9188 1597.2974 1604.4252 1651.8024 2970.5705 3046.3497 3062.7734 3069.4551 3120.3908 3135.5530 3159.4314 3161.8602 3182.3064 3199.7180 3417.4680 5.8326 8.2338 12.2180 3.0475 3.8356 6.9317 5.4924 7.3877 5.6681 8.4906 7.3114 4.5727 1.9080 2.2964 6.2632 6.9638 5.7437 3.2420 5.4069 7.7765 7.2153 7.0767 3.8413 11.0954 4.9982 4.4437 7.0612 7.1620 7.6625 7.6634 3.7008 2.8364 2.2861 1.4694 3.1354 4.2947 1.1621 6.3960 1.3495 1.3545 3.0422 8.8111 2.1424 2.5027 2.1107 3.7005 1.2555 1.6281 1.4464 2.0298 1.8236 2.4641 2.2103 1.2847 1.5420 1.2228 1.3137 7.2511 7.7933 3.1038 1.3397 1.1383 1.0928 1.3722 1.0501 1.4751 2.6186 5.6397 7.5336 10.0590 1.0325 1.0590 1.1046 1.0558 1.1050 1.1003 1.1129 1.0882 1.0968 1.0933 1.0762 0.0009 0.0032 0.0124 0.0060 0.0128 0.0271 0.0275 0.0721 0.0635 0.1137 0.1336 0.1220 0.0537 0.0730 0.2639 0.3115 0.3230 0.2198 0.4009 0.6157 0.6152 0.8396 0.4730 1.4558 0.8612 0.8655 1.4543 1.6183 2.1387 2.2426 1.1451 0.8834 0.7770 0.5451 1.1789 1.8182 0.4968 2.9809 0.6569 0.6773 1.5373 5.1084 1.3668 1.6359 1.4425 2.5916 0.9231 1.2259 1.1330 1.7187 1.5689 2.2472 2.0734 1.2150 1.4757 1.2638 1.4275 8.1045 8.8459 3.6873 1.6263 1.3866 1.3622 1.7400 1.3337 1.9092 3.5548 8.4777 11.4260 16.1704 5.3680 5.7906 6.1052 5.8607 6.3389 6.3738 6.5453 6.4096 6.5443 6.5950 7.4057 0.4811 0.5600 0.1034 0.7855 1.7702 1.7722 0.3455 11.4152 5.0474 3.9504 5.9116 2.4293 1.3796 0.6875 1.8294 8.6872 4.2942 8.2053 0.5836 0.8500 26.3384 6.0579 11.1741 7.3343 1.2515 4.2246 52.1397 18.3534 28.3076 56.7003 0.3906 1.5494 41.9937 45.5017 85.7542 34.0951 90.9772 2.9357 17.7373 17.2953 170.7159 49.0946 84.4274 11.5162 13.3645 88.1021 0.1055 31.3792 6.2128 69.7006 2.8584 63.5099 73.0308 2.0103 6.4559 34.7356 20.0012 189.1481 0.1399 70.8969 1.7887 27.5747 10.4203 167.9538 15.9515 58.2870 687.5834 3.6374 110.8589 228.5389 62.3758 1.8140 39.2140 13.0543 1.3030 13.5742 2.6101 5.5332 2.8719 9.8913 81.5384 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.10 0.16 0.10 -0.11 0.03 -0.08 0.05 -0.02 0.08 -0.06 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