Gaussian 09 GINC-KIMIK2069 CBGUSER 000223308 EM64L-G09RevD.01 3-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 273.11679999999984 0 1 AuxInfo=1/0/N:15,13,10,12,16,6,9,17,5,7,14,11,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClClSN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s6;s3s7;s5;s5;s1s9;s10;s8;s2s11s12;s13;s3s15;s4s7;s6;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19313.inp" -scrdir="/scratch/" chk=000223308.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 15 15 16 11 14 8 16 17 6 9 10 7 18 8 17 13 11 19 12 20 14 14 21 15 22 16 23 24 1.7138 1.712 1.7452 1.7352 1.1558 1.4694 1.4063 1.4056 1.3502 1.0977 1.4523 1.4399 1.369 1.3951 1.0913 1.3968 1.0916 1.4013 1.3976 1.0921 1.442 1.0815 1.3627 1.0827 1.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 5 5 7 6 6 8 3 3 7 5 5 11 5 5 12 1 1 9 10 10 14 8 8 15 2 2 11 13 13 16 3 3 15 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 9 10 10 7 18 18 8 17 17 7 13 13 11 19 19 12 20 20 9 14 14 14 21 21 15 22 22 11 12 12 16 23 23 15 24 24 92.9295 118.7069 121.3503 119.9295 125.6051 114.5041 119.8857 122.7556 122.0826 115.1572 119.6708 110.0714 130.2578 119.312 120.6307 120.0542 120.4498 120.0521 119.498 119.5507 119.8567 120.5924 119.4768 120.4098 120.1129 113.0733 125.1716 121.7515 119.9753 119.7871 120.2376 113.5562 121.5445 124.8992 110.3693 121.2828 128.3479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 4 4 17 17 7 7 1 1 -1 -2 180.1836 estimate D2E/DX2|estimate D2E/DX2 179.9384 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 16 16 8 8 9 9 10 10 6 6 10 10 6 6 9 9 5 5 18 18 6 6 17 17 3 3 7 7 5 5 19 19 5 5 20 20 1 1 9 9 10 10 21 21 8 8 22 22 13 13 23 23 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 8 8 16 16 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 7 13 15 24 7 18 7 18 11 19 11 19 12 20 12 20 8 17 8 17 3 13 3 13 15 22 15 22 1 14 1 14 14 21 14 21 2 12 2 12 2 11 2 11 16 23 16 23 3 24 3 24 179.7182 -0.1809 0.1401 -179.9244 -131.2731 47.9006 50.0601 -130.7661 -179.209 1.4281 -0.5228 -179.8857 178.9552 -0.8988 0.3045 -179.5495 -179.6121 1.2062 1.2551 -177.9266 -154.5053 25.3705 24.7287 -155.3955 0.175 -179.1521 -179.7101 0.9628 -179.6925 0.4271 -0.3258 179.7937 0.0163 179.7689 179.871 -0.3763 -0.0713 -179.9888 179.8088 -0.1088 179.967 -0.1153 0.2136 -179.8686 -0.0736 -179.9742 179.2796 -0.621 -0.0654 -179.9952 179.8313 -0.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 40845 LenC2= 6881 LenP2D= 21902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.89D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00506 0.01732 0.01773 0.01887 0.01920 0.02001 0.02038 0.02066 0.02078 0.02091 0.02105 0.02112 0.02123 0.02127 0.02267 0.02301 0.02468 0.02800 0.03752 0.06252 0.08166 0.15449 0.15621 0.15977 0.16004 0.16009 0.16088 0.16243 0.21328 0.22268 0.23115 0.23780 0.24227 0.24470 0.24885 0.24980 0.25064 0.25925 0.26109 0.27757 0.30966 0.31964 0.33715 0.34268 0.34388 0.34557 0.34649 0.35303 0.35687 0.36028 0.36320 0.38411 0.39166 0.40502 0.41657 0.41938 0.45104 0.45736 0.46356 0.47197 0.48416 0.50930 0.53202 0.59734 1.26802 RFO step: Lambda=-1.02507409D-06. 1 2 3 0.00190117 0.00000183 0.00000000 0.00000403 0.00000395 0.00000395 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 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 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 3.42167 3.41086 3.43667 3.37618 2.26175 2.76417 2.70054 2.70124 2.62350 2.07489 2.77646 2.72532 2.64100 2.65283 2.06968 2.65549 2.06169 2.66815 2.66963 2.06701 2.71192 2.06473 2.62412 2.06422 2.05669 1.57870 2.02927 2.20009 2.05382 2.29609 1.98238 2.00471 2.12779 2.12918 2.02622 2.09701 1.92163 2.26454 2.11785 2.09317 2.07217 2.10707 2.11079 2.06533 2.07064 2.11598 2.09656 2.10573 2.09866 2.07879 1.99194 2.15472 2.13652 2.12084 2.07701 2.08534 1.98040 2.15496 2.14783 1.95211 2.07656 2.25452 3.16660 3.14150 3.14105 0.00049 0.00010 3.14140 -3.13888 0.00206 0.00224 -3.14001 3.14072 -0.00086 -0.00045 3.14116 -3.14096 0.00080 0.00015 -3.14127 3.13990 -0.00159 -0.00102 3.14067 3.13963 -0.00322 -0.00206 3.13828 -0.00095 3.14046 -3.14139 0.00002 -3.14107 0.00044 0.00051 -3.14117 0.00014 3.14148 3.14156 -0.00028 -0.00013 3.14137 3.14155 -0.00014 3.14135 -0.00015 0.00001 -3.14149 0.00107 -3.14151 -3.14035 0.00027 -0.00065 3.14126 -3.14127 0.00065 -0.00004 -0.00006 -0.00010 0.00000 0.00007 -0.00011 0.00000 0.00003 0.00010 -0.00010 0.00025 -0.00013 0.00016 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00006 -0.00007 -0.00004 0.00000 0.00000 0.00007 -0.00001 0.00002 0.00000 -0.00003 -0.00010 0.00013 0.00039 -0.00018 -0.00021 -0.00019 -0.00008 0.00027 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00007 -0.00010 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00011 -0.00013 -0.00003 -0.00012 -0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00004 -0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00001 0.00001 -0.00007 -0.00003 0.00002 0.00000 -0.00001 0.00006 -0.00012 0.00017 -0.00005 0.00017 -0.00031 0.00014 0.00036 -0.00022 -0.00014 -0.00028 -0.00007 0.00035 0.00007 -0.00001 -0.00006 -0.00002 0.00006 -0.00004 0.00003 0.00000 -0.00003 0.00007 -0.00004 -0.00003 0.00002 0.00033 -0.00040 0.00000 0.00004 -0.00005 0.00001 -0.00006 0.00004 -0.00003 0.00006 -0.00004 -0.00020 -0.00005 -0.00006 -0.00008 -0.00016 -0.00014 -0.00283 -0.00221 -0.00321 -0.00258 0.00002 -0.00013 0.00036 0.00022 0.00014 -0.00018 -0.00024 -0.00056 0.00103 0.00030 0.00040 -0.00034 0.00307 0.00310 0.00376 0.00380 0.00030 0.00066 0.00026 0.00062 -0.00009 -0.00019 0.00005 -0.00004 -0.00006 -0.00010 0.00026 0.00022 -0.00008 -0.00021 0.00001 -0.00012 0.00011 0.00024 0.00015 0.00028 -0.00043 0.00007 -0.00081 -0.00031 0.00036 0.00034 -0.00014 -0.00016 -0.00009 -0.00015 -0.00025 0.00015 0.00010 -0.00013 -0.00004 0.00002 0.00013 -0.00009 0.00035 -0.00022 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00008 0.00002 0.00002 0.00010 -0.00005 -0.00008 -0.00001 0.00003 0.00002 0.00004 -0.00006 0.00003 -0.00022 0.00011 0.00011 0.00016 0.00005 -0.00021 0.00011 0.00004 -0.00015 0.00005 -0.00001 -0.00004 -0.00008 0.00005 0.00003 0.00009 -0.00004 -0.00005 0.00009 -0.00001 -0.00008 0.00000 -0.00034 0.00034 -0.00002 0.00006 -0.00004 -0.00005 0.00011 -0.00007 -0.00001 0.00009 -0.00008 0.00029 -0.00019 0.00001 -0.00028 -0.00009 0.00027 -0.00005 -0.00068 0.00029 -0.00034 0.00016 0.00024 -0.00015 -0.00006 -0.00031 -0.00030 0.00003 0.00004 -0.00133 -0.00026 -0.00069 0.00038 -0.00148 -0.00113 -0.00249 -0.00213 0.00059 -0.00036 0.00026 -0.00069 0.00019 0.00018 0.00011 0.00010 0.00005 0.00009 0.00004 0.00009 -0.00033 -0.00011 -0.00031 -0.00010 0.00020 -0.00002 0.00015 -0.00006 -0.00068 -0.00036 0.00026 0.00058 0.00044 0.00003 0.00012 -0.00029 -0.00020 -0.00028 -0.00028 0.00003 0.00009 -0.00014 -0.00003 0.00004 0.00009 -0.00012 0.00039 -0.00025 0.00008 -0.00001 0.00003 -0.00003 -0.00001 0.00013 0.00000 0.00003 0.00003 -0.00008 -0.00005 -0.00001 0.00002 0.00008 -0.00008 0.00010 -0.00002 -0.00005 -0.00020 0.00025 0.00052 -0.00017 -0.00036 -0.00017 -0.00004 0.00020 0.00012 -0.00002 -0.00010 -0.00010 0.00011 -0.00001 0.00011 -0.00004 -0.00008 0.00016 -0.00005 -0.00011 0.00003 0.00001 -0.00004 -0.00001 0.00010 -0.00009 -0.00004 0.00006 -0.00002 -0.00004 0.00015 -0.00011 0.00008 -0.00024 -0.00004 -0.00037 -0.00025 0.00013 -0.00288 -0.00289 -0.00292 -0.00292 0.00018 0.00012 0.00021 0.00015 -0.00017 -0.00049 -0.00020 -0.00052 -0.00030 0.00003 -0.00029 0.00004 0.00158 0.00198 0.00127 0.00167 0.00089 0.00031 0.00052 -0.00006 0.00010 -0.00001 0.00016 0.00005 -0.00001 0.00000 0.00030 0.00031 -0.00041 -0.00033 -0.00030 -0.00021 0.00031 0.00022 0.00030 0.00021 -0.00112 -0.00030 -0.00054 0.00028 0.00080 0.00037 -0.00002 -0.00044 3.42147 3.41058 3.43639 3.37621 2.26183 2.76403 2.70051 2.70128 2.62359 2.07477 2.77684 2.72507 2.64108 2.65281 2.06970 2.65546 2.06168 2.66827 2.66964 2.06704 2.71195 2.06465 2.62407 2.06422 2.05670 1.57879 2.02919 2.20019 2.05380 2.29604 1.98219 2.00496 2.12831 2.12901 2.02586 2.09685 1.92159 2.26474 2.11797 2.09315 2.07207 2.10697 2.11090 2.06532 2.07075 2.11595 2.09649 2.10589 2.09861 2.07868 1.99197 2.15473 2.13648 2.12082 2.07712 2.08525 1.98036 2.15502 2.14780 1.95207 2.07671 2.25441 3.16668 3.14125 3.14101 0.00012 -0.00015 3.14153 3.14142 -0.00083 -0.00068 3.14025 3.14090 -0.00074 -0.00023 3.14131 -3.14113 0.00032 -0.00005 3.14140 3.13961 -0.00155 -0.00132 3.14071 3.14121 -0.00124 -0.00079 3.13994 -0.00006 3.14077 -3.14086 -0.00003 -3.14097 0.00043 0.00067 -3.14111 0.00013 3.14148 -3.14132 0.00003 -0.00054 3.14105 3.14124 -0.00035 -3.14152 0.00007 0.00031 -3.14128 -0.00005 3.14138 -3.14089 0.00054 0.00014 -3.14155 -3.14129 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000070 0.009718 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.738147e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 15 15 16 11 14 8 16 17 6 9 10 7 18 8 17 13 11 19 12 20 14 14 21 15 22 16 23 24 1.8107 1.8049 1.8186 1.7866 1.1969 1.4627 1.4291 1.4294 1.3883 1.098 1.4692 1.4422 1.3976 1.4038 1.0952 1.4052 1.091 1.4119 1.4127 1.0938 1.4351 1.0926 1.3886 1.0923 1.0884 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 6 6 9 5 5 7 6 6 8 3 3 7 5 5 11 5 5 12 1 1 9 10 10 14 8 8 15 2 2 11 13 13 16 3 3 15 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 9 10 10 7 18 18 8 17 17 7 13 13 11 19 19 12 20 20 9 14 14 14 21 21 15 22 22 11 12 12 16 23 23 15 24 24 90.4531 116.2688 126.0559 117.6753 131.5562 113.5822 114.8616 121.9135 121.9928 116.0937 120.15 110.1013 129.7486 121.3438 119.9296 118.7266 120.7262 120.9394 118.3344 118.6389 121.2369 120.1242 120.6495 120.2443 119.1062 114.1298 123.4564 122.4138 121.5149 119.0041 119.481 113.4685 123.4701 123.0614 111.8474 118.9781 129.1745 -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 = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 4 17 7 1 -1 181.4328 -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 16 16 8 8 9 9 10 10 6 6 10 10 6 6 9 9 5 5 18 18 6 6 17 17 3 3 7 7 5 5 19 19 5 5 20 20 1 1 9 9 10 10 21 21 8 8 22 22 13 13 23 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 8 8 16 16 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 7 13 15 24 7 18 7 18 11 19 11 19 12 20 12 20 8 17 8 17 3 13 3 13 15 22 15 22 1 14 1 14 14 21 14 21 2 12 2 12 2 11 2 11 16 23 16 23 3 24 3 179.9688 0.0278 0.0056 179.9891 180.1554 0.1178 0.1285 180.0909 179.9499 -0.0492 -0.0255 179.9753 -179.9639 0.046 0.0089 180.0187 179.9033 -0.0909 -0.0587 179.9471 179.8877 -0.1845 -0.1178 179.8101 -0.0546 179.935 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-0.48499 -0.16291 1.14193 -1.48454 -0.11967 -0.42984 0.11703 -0.56942 -0.52461 0.56923 -0.04104 0.74415 1.20802 1.70978 1.37783 -0.26362 -0.02591 -0.18496 1.01931 -0.11439 -0.42579 -0.17637 -0.39154 0.05869 0.08517 -0.27766 0.33345 0.67233 0.46946 -1.20300 -0.25991 0.40866 -0.07673 -0.15865 0.32818 -0.17443 0.05023 -0.04611 0.00078 -0.31433 0.08362 0.10076 -0.25301 0.04871 -0.46033 1.47500 -2.36848 -0.63765 -0.99787 3.29644 0.07814 -0.66719 1.76149 -0.85998 0.03121 0.01872 -0.00286 0.22678 0.00429 -0.00061 -0.00638 0.00096 -0.00173 0.00174 -0.20395 -0.02164 -0.00454 -0.02812 0.00225 -0.03827 -0.04803 0.03097 0.07520 -0.00557 0.00320 0.06137 -0.02282 0.03810 -0.03060 -0.01103 0.00219 -0.04170 -0.00463 -0.00105 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97453 1.00955 1.09128 0.91871 1.79619 1.79776 1.79493 0.22721 0.22752 0.22770 0.84733 0.86256 0.82712 0.77509 0.83828 0.77746 0.74382 1.22404 0.97451 1.00962 1.09149 0.91746 1.78336 1.80235 1.80316 0.22823 0.22713 0.22701 0.68437 0.92115 0.93198 0.51590 0.92607 0.93836 0.74104 1.22735 0.97765 1.00691 1.09485 0.84299 1.79143 1.80161 1.80437 0.21101 0.20937 0.20939 0.62192 0.75372 0.78309 0.27651 0.58515 0.73238 1.16037 0.82963 0.94859 0.74813 0.82864 1.08530 0.82484 0.19379 0.14300 0.20939 1.17432 0.81392 0.75613 0.40195 0.90885 0.85678 0.85855 -0.15440 -0.00687 -0.05380 1.17435 0.81388 0.75113 0.59142 0.91661 0.94727 0.75419 0.05466 0.16583 0.23463 1.17427 0.81393 0.75676 0.33916 0.93200 0.87527 0.83911 -0.21096 -0.14591 0.20227 1.17427 0.81384 0.74083 0.67461 0.89803 0.89000 0.85793 -0.07502 0.07331 0.21534 1.17433 0.81397 0.74982 0.53664 0.90120 0.86236 0.87012 0.02015 0.22682 0.20685 1.17436 0.81398 0.75438 0.54555 0.92911 0.83695 0.85962 0.11957 0.17209 0.18197 1.17432 0.81388 0.74491 0.63285 0.90980 0.86043 0.84403 0.01345 0.07173 0.04971 1.17436 0.81404 0.75379 0.50911 0.92115 0.85100 0.85593 -0.00225 0.18000 0.14799 1.17433 0.81409 0.74967 0.51783 0.90542 0.89955 0.83299 0.08527 0.12401 0.20059 1.17432 0.81390 0.74675 0.63384 0.81408 0.89342 0.90546 -0.03540 0.11036 0.09425 1.17438 0.81418 0.75825 0.44617 0.90770 0.90280 0.81630 0.05969 0.08825 0.17985 1.17434 0.81416 0.75960 0.62072 0.91965 0.87467 0.85208 0.16097 0.10429 0.25263 1.17452 0.81348 0.77847 0.34482 0.80742 0.95657 0.80746 0.24118 0.16313 0.20579 0.51274 0.23605 0.51242 0.21668 0.51464 0.21805 0.51152 0.22566 0.51697 0.21973 0.51552 0.23074 0.50991 0.20907 2.7633 3.6367 1.2722 4.7413 -111.7125 -124.3295 -117.4718 8.4531 -3.3048 -1.0549 6.1254 -6.4915 0.3661 8.4531 -3.3048 -1.0549 262.1702 34.8037 18.1103 36.2342 -3.3298 6.0792 27.0366 -9.3220 11.8351 16.0009 -8450.0889 -1155.4475 -543.0828 328.5174 -142.6006 295.6020 116.8219 -44.8180 98.6861 -1648.4996 -1620.8056 -250.1679 69.3043 0.7644 86.0474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.11679999999984 AuxInfo=1/0/N:15,13,10,12,16,6,9,17,5,7,14,11,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClClSN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s6;s3s7;s5;s5;s1s9;s10;s8;s2s11s12;s13;s3s15;s4s7;s6;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294393 0.000000 9.364485 9.975499 0.000000 7.979230 7.443011 3.608538 0.000000 4.121217 4.660415 5.455037 3.946467 0.000000 5.213699 6.119676 4.157058 3.583708 1.462736 0.000000 6.576230 7.168916 2.854834 2.638837 2.600214 1.388294 0.000000 7.633531 8.557094 1.818609 3.528955 3.913288 2.498517 1.469238 0.000000 2.772323 4.116063 6.613066 5.375253 1.429063 2.456036 3.805409 4.922941 0.000000 4.634365 4.098247 5.928366 3.485703 1.429435 2.577628 3.227108 4.687540 2.446030 0.000000 1.810670 2.813470 7.893447 6.204549 2.469817 3.765716 5.046102 6.261556 1.403816 2.823999 0.000000 4.122628 2.779623 7.329739 4.665931 2.463851 3.842476 4.624167 6.077068 2.811750 1.405227 2.439780 0.000000 7.754334 9.179156 2.647170 4.917289 4.552234 3.098516 2.595713 1.397557 5.237597 5.599638 6.638098 6.925293 0.000000 2.814883 1.804949 8.212219 5.916590 2.855785 4.314749 5.385296 6.758030 2.440029 2.448353 1.411922 1.412709 7.379642 0.000000 9.153379 10.606796 2.639449 5.764779 5.966419 4.505623 3.807658 2.377487 6.670543 6.948926 8.071973 8.302066 1.435086 8.805111 0.000000 10.020006 11.115484 1.786600 5.344374 6.464925 5.027591 3.994214 2.559426 7.390239 7.219832 8.761989 8.618377 2.361141 9.314988 1.388623 0.000000 7.244508 7.184895 3.029718 1.196865 3.125335 2.475637 1.442177 2.470322 4.529463 3.088179 5.540701 4.441141 3.820818 5.511918 4.807465 4.609173 0.000000 5.091570 6.578920 4.448633 4.590394 2.151795 1.097983 2.101111 2.638572 2.549376 3.492805 3.953019 4.613745 2.696513 4.806227 4.125265 4.928755 3.429075 0.000000 2.867814 4.969415 6.662750 6.011508 2.191700 2.647824 4.028486 4.875434 1.095225 3.445733 2.155958 3.906835 4.889993 3.423889 6.285573 7.178438 5.027809 2.260808 0.000000 5.725108 4.928500 5.411124 2.517501 2.199353 2.861940 3.014783 4.461709 3.448200 1.090999 3.914563 2.149468 5.578554 3.423448 6.821635 6.881652 2.404543 3.923357 4.369031 0.000000 4.981607 2.887917 7.877704 4.836876 3.455769 4.743202 5.332898 6.802130 3.905505 2.172437 3.426506 1.093813 7.767967 2.166904 9.102555 9.294260 4.878501 5.600852 5.000519 2.474023 0.000000 7.003548 8.752996 3.708307 5.513496 4.280276 2.936300 2.947454 2.197867 4.680552 5.513303 6.077504 6.736735 1.092609 6.985452 2.221316 3.383385 4.342512 2.179593 4.147190 5.704439 7.673781 0.000000 9.610061 11.324704 3.693714 6.846492 6.746476 5.309151 4.781111 3.404036 7.288958 7.830820 8.690278 9.147696 2.231984 9.537834 1.092341 2.185516 5.862833 4.753618 6.764620 7.789175 9.999837 2.623209 0.000000 11.107336 12.173022 2.502104 6.103469 7.531977 6.103559 5.023175 3.619016 8.477083 8.236128 9.846115 9.639465 3.417011 10.375976 2.241011 1.088352 5.498800 6.015824 8.262854 7.835493 10.276077 4.395339 2.672995 0.000000 0.8818825 0.1302308 0.1134737 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 40845 LenC2= 6810 LenP2D= 21602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.25D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 191 191 191 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1871.09604989421 -1871.09643961693 -0.000389722719 -1871.35163869091 -0.255199073983 -1871.34994712276 0.001691568153 -1871.42765464921 -0.077707526453 -1871.43871209598 -0.011057446764 -1871.43941463840 -0.000702542422 -1871.43952074409 -0.000106105691 -1871.43953736905 -0.000016624957 -1871.43962351247 -0.000086143418 -1871.43962327092 0.000000241541 -1871.43962352106 -0.000000250133 -1871.43962383820 -0.000000317144 -1871.43962387888 -0.000000040682 -1871.43962388111 -0.000000002228 -1871.43962388122 -0.000000000106 -1871.43962388123 -0.000000000016 -1871.43962388123 0.000000000000 -1871.43962388 18 1.866202922785e+03 -7.104064642505e+03 2.023184095879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 402653184 MDV= 166264583 LenX= 166264583 LenY= 166220878 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08716231e+00 1.43077372e+00 5.00540340e-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 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.026775562 0.025522341 -0.031403543 -0.046960392 -0.010891287 0.004530894 0.003954656 -0.043264653 -0.021858487 -0.016075487 -0.088399189 -0.004073138 0.010604308 0.002903728 0.000627826 -0.020470762 0.017722666 0.001333247 0.015236622 -0.013192744 0.001187235 -0.011032533 0.000766002 0.004266572 0.001383394 0.003522358 0.001205109 0.002430050 -0.008302161 0.005592214 0.020123522 -0.011239319 0.014725602 0.001687767 -0.005643262 0.005715242 0.016792148 0.018586860 0.004567009 0.027037364 0.002147656 0.001568979 -0.011636390 0.023926171 0.013121160 0.013631711 -0.001085672 -0.003034977 0.009385330 0.082530702 0.002701016 0.004454729 -0.000832687 -0.004160279 0.000249811 0.001410759 -0.001293036 0.000805522 -0.000303054 0.001251100 -0.001323471 -0.000293525 0.000537462 -0.005114552 0.004293782 0.004265474 0.005924886 0.003636085 0.001286093 0.005687330 -0.003521557 -0.002658771 0.088399189 0.019391875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1871.46475826279 -1871.46572386045 -0.000965597658 -1871.46572911177 -0.000005251320 -1871.46572818265 0.000000929121 -1871.46573232300 -0.000004140353 -1871.46588177253 -0.000149449525 -1871.46588178528 -0.000000012752 -1871.46588114460 0.000000640679 -1871.46588204181 -0.000000897210 -1871.46588204589 -0.000000004082 -1871.46588204681 -0.000000000913 -1871.46588204688 -0.000000000075 -1871.46588204684 0.000000000045 -1871.46588205 13 1.864993542667e+03 -7.033338740876e+03 1.988422241688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 402653184 MDV= 166264583 LenX= 166264583 LenY= 166220878 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724685 -100.723357 -88.138209 -14.036047 -9.995679 -9.995324 -9.981219 -9.969086 -9.967768 -9.957964 -9.953320 -9.949642 -9.947075 -9.944112 -9.937416 -9.933800 -9.933156 -9.203574 -9.202257 -7.739630 -7.029665 -7.028426 -7.015668 -7.014813 -7.014182 -7.013595 -5.761557 -5.756588 -5.751315 -0.859934 -0.849668 -0.830527 -0.797357 -0.793299 -0.765238 -0.714450 -0.696669 -0.694485 -0.663613 -0.622295 -0.587285 -0.562244 -0.542142 -0.515977 -0.495537 -0.486776 -0.464807 -0.446545 -0.424998 -0.415026 -0.406620 -0.392155 -0.391016 -0.379642 -0.379055 -0.369282 -0.358314 -0.348683 -0.343745 -0.330430 -0.322899 -0.319952 -0.313853 -0.307017 -0.295882 -0.283209 -0.277077 -0.255545 -0.247440 -0.244541 -0.207125 -0.127627 -0.072068 -0.061785 -0.057393 -0.041863 -0.040774 -0.017948 0.002211 0.003100 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22.229482 22.397869 22.434912 22.501491 22.538888 22.555819 22.598193 22.626494 22.665592 22.679253 22.703033 22.746942 22.756201 31.485259 191.708549 217.633944 217.803133 137.016859 137.016859 121.095861 22.047608 15.955661 15.955412 15.954932 15.946497 15.954271 15.954835 15.953509 15.955395 15.953475 15.954309 15.953852 15.954995 15.955921 21.398290 21.398275 18.392256 20.478800 20.478731 20.497684 20.498318 20.497854 20.498160 17.454031 17.460506 17.470313 2.136504 1.932816 1.734981 2.236965 2.440451 1.846180 1.854422 2.012315 2.041339 1.823822 1.738034 1.496994 1.650781 1.663636 1.514068 1.440346 1.253597 1.468029 1.750695 1.509366 1.569396 1.424748 1.049721 1.710350 1.412534 1.116931 1.598956 1.746470 1.525617 1.220823 1.825143 1.471215 1.951231 1.939862 1.712141 2.276533 1.516738 2.536553 1.483565 1.610507 1.749132 1.399795 1.540674 1.471284 1.675061 2.638692 1.683143 1.872880 2.028593 1.557236 2.959087 2.259409 1.889925 1.431794 1.785555 1.267663 1.653845 1.231344 1.365510 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57.398887 57.406952 57.394564 57.396393 57.392998 57.392276 57.381078 80.058186 495.314390 561.860913 562.045646 1.864993542667D+03 PT3571.600S Sun Dec 3 15:28:12 2017 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 Cl Cl S N C C C C C C C C C C C C C H H H H H H H 0.038926 0.049989 0.329257 0.028309 0.444573 -0.403972 0.424103 -0.263147 -0.362269 -0.387588 -0.115121 -0.205121 -0.303739 -0.150980 -0.147560 -0.533115 -0.292840 0.251209 0.270903 0.267308 0.262819 0.263301 0.253734 0.281021 0.00000 -9.99532 -9.98122 -9.96909 -9.96777 -9.95796 -9.95332 -9.94964 -9.94707 -9.94411 -9.93742 -9.93380 -9.93316 -9.20357 -9.20226 -7.73963 -7.02966 -7.02843 -7.01567 -7.01481 -7.01418 -7.01359 -5.76156 -5.75659 -5.75131 -0.85993 -0.84967 -0.83053 -0.79736 -0.79330 -0.76524 -0.71445 -0.69667 -0.69448 -0.66361 -0.62230 -0.58728 -0.56224 -0.54214 -0.51598 -0.49554 -0.48678 -0.46481 -0.44655 -0.42500 -0.41503 -0.40662 -0.39215 -0.39102 -0.37964 -0.37905 -0.36928 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9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97487 1.00985 1.09318 0.92305 1.79741 1.78849 1.80137 0.22750 0.22842 0.22776 0.85790 0.74226 0.90219 0.83622 0.68185 0.94587 0.74384 1.22400 0.97488 1.00984 1.09421 0.92097 1.78140 1.80352 1.80233 0.22888 0.22700 0.22764 0.65276 0.93634 0.91476 0.54390 0.94346 0.96046 0.74108 1.22729 0.97856 1.00639 1.09898 0.86028 1.79014 1.79921 1.80556 0.21143 0.20990 0.20955 0.60175 0.72022 0.79256 0.29239 0.55662 0.80883 1.16045 0.82958 0.95266 0.78250 0.81506 1.04230 0.84231 0.21059 0.15855 0.22261 1.17436 0.81391 0.75615 0.41608 0.90486 0.90612 0.79274 -0.13961 -0.31113 0.16345 1.17436 0.81385 0.74985 0.62121 0.91107 0.92485 0.76891 -0.00139 0.17663 0.23214 1.17428 0.81392 0.75063 0.39072 0.92330 0.86251 0.84046 -0.23660 -0.11389 0.17073 1.17440 0.81386 0.73831 0.69877 0.86058 0.87393 0.84573 -0.07413 0.02724 0.28103 1.17437 0.81395 0.75138 0.55248 0.90311 0.92872 0.78385 0.05213 0.19836 0.23292 1.17436 0.81396 0.75344 0.57331 0.92343 0.92715 0.76492 0.05931 0.12601 0.21934 1.17444 0.81390 0.73701 0.71033 0.90035 0.81175 0.83911 -0.01133 -0.09650 0.21270 1.17438 0.81403 0.75387 0.52992 0.92197 0.91595 0.77782 0.01706 0.10755 0.21679 1.17435 0.81411 0.74951 0.53342 0.91435 0.90417 0.80416 0.08603 0.08373 0.21794 1.17445 0.81392 0.74193 0.69235 0.77304 0.92916 0.84227 -0.03102 -0.03683 0.21872 1.17441 0.81419 0.75846 0.46190 0.90153 0.91385 0.79466 0.02256 0.06963 0.22255 1.17444 0.81417 0.75841 0.64223 0.92626 0.85043 0.81610 0.17859 0.06688 0.28280 1.17458 0.81348 0.78410 0.37429 0.78428 0.93855 0.80663 0.26302 0.14372 0.20954 0.51690 0.26079 0.51095 0.23336 0.51159 0.22641 0.50975 0.22608 0.51295 0.24297 0.51050 0.23880 0.50607 0.22149 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 Cl Cl S N C C C C C C C C C C C C C H H H H H H H -0.006042 0.009820 0.289249 -0.016619 0.523068 -0.371491 0.423938 -0.239718 -0.391281 -0.335225 -0.091760 -0.229341 -0.281752 -0.118003 -0.133741 -0.510304 -0.292189 0.222315 0.255692 0.261994 0.264171 0.244079 0.250694 0.272445 0.00000 1.12298596e+00 1.15056784e+00 -3.58207116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8543 2.9245 -0.9105 4.1867 -112.7750 -122.5322 -124.2636 13.2661 -3.3607 0.1270 7.0819 -2.6752 -4.4067 13.2661 -3.3607 0.1270 272.7670 -0.2288 -87.7089 29.0921 -22.6864 -27.5122 22.4457 -13.2405 -44.2375 2.1131 -8867.1632 -1643.2051 -303.7798 626.3129 -53.4145 581.7362 217.9641 -39.5061 202.1835 -1804.3186 -1711.3838 -329.4075 19.9407 -53.1941 161.9577 0 -1871.465882 8.071E-9 6.331E-5 5.2652418,-1.9889749,-3.2762669,9.8630109,-2.4985936,0.0944213 C01 [X(C13H7Cl2N1S1)] 1.122986 1.1505678 -0.3582071 @ 0.000014412 -0.000032586 0.000006143 0.000060722 0.000014594 0.000004672 -0.000112872 0.000078686 -0.000005028 -0.000008924 -0.000068728 0.000026271 0.000112427 0.000058356 -0.000024026 -0.000150152 -0.000023077 0.000006111 -0.000101209 -0.000083425 0.000065680 0.000158479 -0.000139088 -0.000019929 -0.000007119 -0.000033950 0.000028662 -0.000012223 -0.000044622 0.000023945 0.000017810 0.000097218 -0.000024049 0.000054001 0.000039644 -0.000020153 0.000126521 0.000078259 0.000052367 -0.000113901 -0.000063397 0.000015854 -0.000069245 -0.000012513 -0.000092016 0.000025615 0.000016132 0.000028287 0.000037598 0.000188269 -0.000070610 -0.000127749 -0.000069634 0.000002243 -0.000004106 0.000008284 -0.000000101 -0.000012252 -0.000004040 -0.000016308 -0.000008123 -0.000004289 0.000000005 0.000107336 -0.000006130 0.000004148 0.000007952 -0.000005225 0.000010106 0.000005000 0.000011262 -0.000002273 273.11679999999984 AuxInfo=1/0/N:15,13,10,12,16,6,9,17,5,7,14,11,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClClSN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s6;s3s7;s5;s5;s1s9;s10;s8;s2s11s12;s13;s3s15;s4s7;s6;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000223308 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.11679999999984 0 1 AuxInfo=1/0/N:15,13,10,12,16,6,9,17,5,7,14,11,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClClSN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s6;s3s7;s5;s5;s1s9;s10;s8;s2s11s12;s13;s3s15;s4s7;s6;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20181.inp" -scrdir="/scratch/" chk=000223308-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000218 0.000067 0.009854 0.002701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.4571185102 208 472 208 71 71 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 24 24 24 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 0 273.11679999999984 AuxInfo=1/0/N:15,13,10,12,16,6,9,17,5,7,14,11,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClClSN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s6;s3s7;s5;s5;s1s9;s10;s8;s2s11s12;s13;s3s15;s4s7;s6;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294393 0.000000 9.364485 9.975499 0.000000 7.979230 7.443010 3.608539 0.000000 4.121216 4.660414 5.455037 3.946467 0.000000 5.213698 6.119675 4.157058 3.583708 1.462736 0.000000 6.576230 7.168916 2.854833 2.638838 2.600215 1.388295 0.000000 7.633531 8.557094 1.818608 3.528956 3.913289 2.498518 1.469238 0.000000 2.772323 4.116063 6.613065 5.375253 1.429062 2.456036 3.805409 4.922941 0.000000 4.634364 4.098246 5.928366 3.485703 1.429435 2.577627 3.227109 4.687541 2.446030 0.000000 1.810669 2.813470 7.893447 6.204550 2.469817 3.765716 5.046103 6.261557 1.403817 2.823999 0.000000 4.122628 2.779623 7.329739 4.665931 2.463850 3.842475 4.624167 6.077068 2.811750 1.405226 2.439780 0.000000 7.754334 9.179156 2.647169 4.917289 4.552234 3.098517 2.595713 1.397557 5.237597 5.599638 6.638098 6.925293 0.000000 2.814882 1.804948 8.212219 5.916590 2.855785 4.314748 5.385296 6.758030 2.440029 2.448353 1.411922 1.412709 7.379642 0.000000 9.153379 10.606796 2.639448 5.764779 5.966419 4.505624 3.807657 2.377487 6.670542 6.948926 8.071973 8.302066 1.435086 8.805111 0.000000 10.020006 11.115484 1.786600 5.344375 6.464926 5.027592 3.994214 2.559426 7.390239 7.219832 8.761990 8.618378 2.361141 9.314988 1.388624 0.000000 7.244507 7.184895 3.029718 1.196866 3.125335 2.475637 1.442177 2.470322 4.529462 3.088179 5.540701 4.441141 3.820818 5.511917 4.807465 4.609174 0.000000 5.091570 6.578919 4.448633 4.590394 2.151795 1.097984 2.101111 2.638573 2.549375 3.492804 3.953019 4.613744 2.696514 4.806227 4.125266 4.928755 3.429075 0.000000 2.867814 4.969415 6.662750 6.011507 2.191700 2.647823 4.028486 4.875434 1.095225 3.445733 2.155958 3.906835 4.889992 3.423890 6.285573 7.178438 5.027809 2.260807 0.000000 5.725108 4.928500 5.411124 2.517501 2.199353 2.861939 3.014784 4.461709 3.448200 1.091000 3.914564 2.149469 5.578554 3.423448 6.821634 6.881652 2.404543 3.923357 4.369031 0.000000 4.981606 2.887917 7.877703 4.836876 3.455769 4.743201 5.332899 6.802130 3.905506 2.172437 3.426506 1.093813 7.767967 2.166904 9.102555 9.294260 4.878501 5.600852 5.000519 2.474023 0.000000 7.003547 8.752996 3.708307 5.513496 4.280277 2.936300 2.947454 2.197867 4.680551 5.513303 6.077504 6.736735 1.092609 6.985452 2.221316 3.383385 4.342512 2.179593 4.147190 5.704439 7.673781 0.000000 9.610061 11.324704 3.693714 6.846493 6.746477 5.309152 4.781111 3.404036 7.288958 7.830821 8.690278 9.147696 2.231984 9.537834 1.092341 2.185517 5.862833 4.753619 6.764620 7.789176 9.999837 2.623210 0.000000 11.107336 12.173022 2.502104 6.103470 7.531978 6.103560 5.023175 3.619017 8.477083 8.236129 9.846116 9.639465 3.417011 10.375976 2.241011 1.088352 5.498800 6.015825 8.262854 7.835493 10.276077 4.395339 2.672995 0.000000 C13H7Cl2NS 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 0 273.11679999999984 AuxInfo=1/0/N:15,13,10,12,16,6,9,17,5,7,14,11,8,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClClSN1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;;;s5;s6;s3s7;s5;s5;s1s9;s10;s8;s2s11s12;s13;s3s15;s4s7;s6;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8818826 0.1302308 0.1134737 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= 40845 LenC2= 6810 LenP2D= 21602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.25D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 191 191 191 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1871.14970965952 -1871.12674871348 0.022960946044 -1871.38679386256 -0.260045149078 -1871.31138179016 0.075412072399 -1871.43442215299 -0.123040362825 -1871.46459543766 -0.030173284675 -1871.46545071535 -0.000855277689 -1871.46565984217 -0.000209126818 -1871.46569399240 -0.000034150236 -1871.46569574330 -0.000001750897 -1871.46587024686 -0.000174503561 -1871.46587036794 -0.000000121084 -1871.46587018537 0.000000182578 -1871.46587053525 -0.000000349884 -1871.46587058236 -0.000000047114 -1871.46587058630 -0.000000003936 -1871.46587058663 -0.000000000326 -1871.46587058667 -0.000000000039 -1871.46587058670 -0.000000000030 -1871.46587059 19 1.864993320835e+03 -7.033338051525e+03 1.988421741593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 402653184 MDV= 166264247 LenX= 166264247 LenY= 166220542 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809755. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.30D-14 1.33D-09 XBig12= 2.00D+03 4.10D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.30D-14 1.33D-09 XBig12= 3.09D+02 3.43D+00. 72 vectors produced by pass 2 Test12= 1.30D-14 1.33D-09 XBig12= 2.33D+00 2.07D-01. 72 vectors produced by pass 3 Test12= 1.30D-14 1.33D-09 XBig12= 5.15D-03 9.22D-03. 69 vectors produced by pass 4 Test12= 1.30D-14 1.33D-09 XBig12= 1.16D-06 1.37D-04. 20 vectors produced by pass 5 Test12= 1.30D-14 1.33D-09 XBig12= 2.17D-10 1.43D-06. 2 vectors produced by pass 6 Test12= 1.30D-14 1.33D-09 XBig12= 3.50D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 379 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.827 8.674 193.825 0.031 0.004 65.332 869.680 -9.885 451.335 0.178 -0.020 95.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1264.700S Sun Dec 3 15:33:36 2017 -100.72469 -100.72337 -88.13822 -14.03605 -9.99568 -9.99533 -9.98122 -9.96909 -9.96777 -9.95797 -9.95332 -9.94964 -9.94708 -9.94412 -9.93742 -9.93381 -9.93316 -9.20358 -9.20227 -7.73963 -7.02967 -7.02843 -7.01567 -7.01482 -7.01419 -7.01361 -5.76156 -5.75660 -5.75132 -0.85994 -0.84967 -0.83053 -0.79736 -0.79330 -0.76524 -0.71445 -0.69667 -0.69449 -0.66362 -0.62230 -0.58729 -0.56225 -0.54214 -0.51598 -0.49554 -0.48678 -0.46481 -0.44655 -0.42500 -0.41503 -0.40662 -0.39216 -0.39102 -0.37964 -0.37906 -0.36928 -0.35832 -0.34869 -0.34375 -0.33043 -0.32290 -0.31996 -0.31386 -0.30702 -0.29588 -0.28321 -0.27708 -0.25555 -0.24744 -0.24454 -0.20712 -0.12763 -0.07207 -0.06179 -0.05739 -0.04187 -0.04078 -0.01796 0.00221 0.00310 0.03106 0.05848 0.07340 0.08600 0.09264 0.09709 0.10634 0.12498 0.13039 0.14522 0.16231 0.17305 0.18760 0.20195 0.20591 0.22489 0.22987 0.23142 0.24563 0.24658 0.25949 0.27236 0.27489 0.28580 0.28805 0.28842 0.30777 0.31601 0.32217 0.32698 0.33265 0.33788 0.34560 0.35053 0.35779 0.36516 0.36735 0.36957 0.37638 0.38549 0.38963 0.39121 0.40134 0.40381 0.41365 0.43452 0.45072 0.45224 0.45545 0.45605 0.49298 0.49675 0.52051 0.52495 0.52895 0.54476 0.56556 0.56854 0.58282 0.58763 0.60512 0.62190 0.62844 0.63373 0.63633 0.65558 0.66434 0.70129 0.70462 0.71557 0.72037 0.73683 0.79406 0.81031 0.82222 0.84429 0.86052 0.89474 0.89908 0.91461 0.92183 0.94128 0.97609 0.99661 1.03482 1.04269 1.05601 1.09085 1.09226 1.13356 1.14670 1.16632 1.22886 1.26084 1.27742 1.32815 1.36342 1.42429 1.44163 5.07381 5.12061 5.23998 5.83866 5.84085 5.87484 5.88166 5.90359 5.94031 7.44321 8.73815 8.89004 22.22948 22.39787 22.43491 22.50149 22.53888 22.55582 22.59819 22.62649 22.66559 22.67925 22.70303 22.74694 22.75620 31.48526 191.70854 217.63394 217.80313 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 Cl Cl S N C C C C C C C C C C C C C H H H H H H H -0.006059 0.009779 0.289287 -0.016585 0.522900 -0.371347 0.423982 -0.239789 -0.391286 -0.335195 -0.091743 -0.229332 -0.281760 -0.117941 -0.133715 -0.510341 -0.292256 0.222283 0.255714 0.261997 0.264170 0.244086 0.250691 0.272459 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 Cl Cl S N C C C C C C C C C C C C C -0.006059 0.009779 0.289287 -0.016585 0.522900 -0.149065 0.423982 -0.239789 -0.135572 -0.073198 -0.091743 0.034838 -0.037674 -0.117941 0.116977 -0.237882 -0.292256 0.00000 -9.68756709e-01 -1.33205042e+00 1.25264310e-03 4.17827476e+02 8.67379371e+00 1.93824845e+02 3.05950969e-02 4.01230457e-03 6.53319030e+01 -2.4847 0.0013 0.0016 0.0026 3.0467 5.3355 11.7976 32.7230 43.8791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2751 32.6890 43.8762 67.1488 113.1921 137.6141 159.1391 170.4565 173.8143 205.1476 224.4012 309.2082 316.4342 342.0507 363.7322 433.7370 440.4311 445.2440 470.4159 499.9163 553.7528 585.0917 627.5183 634.2302 660.0539 660.2166 700.6184 702.2438 707.3280 758.0586 810.0498 825.0540 828.5928 845.0627 868.2719 912.6423 932.6898 962.5086 969.1906 998.8330 1064.7097 1090.1311 1126.8180 1166.0796 1180.5733 1234.9099 1258.1912 1277.2652 1325.0216 1362.2970 1389.4422 1397.6630 1456.2730 1465.9748 1531.3019 1546.6755 1578.6047 1592.9751 2163.0278 3118.3972 3150.7166 3166.3960 3169.9547 3189.1532 3201.7511 3241.3585 6.7055 11.6296 7.6538 8.0195 5.8669 13.5879 5.5596 8.6545 20.6617 17.3401 5.9693 9.1359 7.5685 4.1496 10.1660 7.5518 3.1246 10.0546 5.4185 9.9917 3.4424 4.1303 9.8104 8.0439 5.4465 7.6951 1.2865 7.1426 2.4930 7.3487 5.4362 1.3704 1.3534 6.4670 1.4502 1.3882 1.5486 4.2627 1.3690 5.2827 1.7766 1.1227 2.3564 1.5325 2.2489 1.6479 1.7587 2.2339 2.2052 3.3712 3.0647 2.3193 5.0457 3.0413 5.4647 7.2482 5.6867 6.2541 12.6310 1.0876 1.0920 1.0909 1.0901 1.0971 1.0940 1.0999 0.0005 0.0073 0.0087 0.0213 0.0443 0.1516 0.0830 0.1482 0.3678 0.4300 0.1771 0.5146 0.4465 0.2860 0.7924 0.8371 0.3571 1.1744 0.7065 1.4712 0.6219 0.8331 2.2761 1.9064 1.3981 1.9762 0.3721 2.0753 0.7349 2.4881 2.1017 0.5496 0.5475 2.7210 0.6441 0.6812 0.7937 2.3267 0.7577 3.1052 1.1866 0.7861 1.7628 1.2277 1.8467 1.4806 1.6403 2.1472 2.2811 3.6862 3.4859 2.6694 6.3046 3.8509 7.5499 10.2160 8.3494 9.3504 34.8188 6.2311 6.3866 6.4444 6.4540 6.5745 6.6077 6.8086 0.5041 1.8637 1.2655 0.8411 0.1838 3.6621 0.0514 0.9875 0.3077 0.9348 1.2522 1.1115 0.0674 0.4785 3.7965 3.5076 6.1645 28.6148 5.6280 6.0600 0.4985 8.9492 1.0548 4.5586 0.4215 15.8644 79.2315 20.4032 39.0411 1.1518 22.8816 26.6359 11.6741 21.1547 3.3659 0.6061 39.9363 14.3715 0.2162 29.8591 16.0725 0.8676 90.9064 0.5816 14.1413 4.7009 25.0982 10.2952 1.2624 14.0505 7.2630 17.2663 169.5929 26.7884 4.6610 20.3290 0.3455 13.6011 36.3610 14.5394 1.7750 0.9310 5.4120 6.1465 2.0192 0.9752 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.28 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.34 0.00 0.00 -0.04 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.61 0.00 0.00 -0.44 0.00 0.00 0.17 0.00 0.00 0.18 0.00 0.00 -0.25 0.00 0.00 -0.17 0.00 0.00 0.53 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 0.33 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 0.00 -0.14 0.00 0.00 -0.27 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 -0.38 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 0.01 0.00 0.00 0.23 0.00 0.00 -0.28 0.00 0.00 -0.30 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 -0.29 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 -0.42 0.00 0.00 -0.21 0.00 0.00 -0.38 0.00 0.00 -0.17 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 0.20 0.16 0.07 0.00 -0.07 0.14 0.00 0.08 0.12 0.00 0.07 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.02 -0.17 0.00 -0.03 -0.06 0.00 0.06 -0.12 0.00 -0.08 -0.15 0.00 0.05 -0.02 0.00 -0.10 -0.06 0.00 -0.18 -0.02 0.00 -0.03 0.00 0.00 -0.22 0.15 0.00 -0.08 0.24 0.00 0.07 -0.16 0.00 -0.01 -0.20 0.00 0.13 -0.14 0.00 -0.12 -0.19 0.00 -0.17 -0.03 0.00 -0.27 -0.10 0.00 -0.33 0.20 0.00 -0.07 0.36 0.00 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 0.08 0.00 0.00 -0.23 0.00 0.00 -0.03 0.00 0.00 -0.27 0.00 0.00 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