Gaussian 09 GINC-KIMIK2022 CBGUSER 000234739 EM64L-G09RevD.01 18-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 205.01969999999994 0 1 AuxInfo=1/0/N:5,6,10,12,9,7,4,8,13,11,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:24ClClN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s8;s8;s1s9;s10;s2s11s12;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16921.inp" -scrdir="/scratch/" chk=000234739.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 000234739 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 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 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 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 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 11 13 7 8 5 6 7 14 15 16 17 18 19 20 21 9 10 11 22 12 23 13 13 24 1.7167 1.7135 1.2899 1.4259 1.5312 1.531 1.5219 1.1228 1.0954 1.097 1.0968 1.0968 1.0955 1.0968 1.1009 1.4078 1.4115 1.3951 1.0895 1.3927 1.0906 1.3986 1.4006 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 7 4 4 4 15 15 16 4 4 4 18 18 19 3 3 4 3 3 9 8 8 11 8 8 12 1 1 9 10 10 13 2 2 11 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 6 7 14 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 21 21 9 10 10 11 22 22 12 23 23 9 13 13 13 24 24 11 12 12 123.1009 111.8883 108.8543 108.7062 109.007 108.7361 109.6268 112.3523 111.337 110.8615 107.7637 107.1202 107.1563 111.3588 112.3292 110.8681 107.7311 107.1917 107.1127 118.4935 126.5471 114.9578 121.2421 118.0826 120.4369 118.8049 120.762 120.4229 119.9385 119.6203 120.4372 119.2989 119.8278 120.8725 119.709 120.4394 119.8513 120.1367 119.627 120.2362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 6 6 14 14 3 3 10 10 3 3 9 9 8 8 22 22 8 8 23 23 1 1 9 9 10 10 24 24 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 21 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 21 3 21 3 21 11 22 11 22 12 23 12 23 1 13 1 13 13 24 13 24 2 12 2 12 2 11 2 11 178.885 -1.5892 -65.2212 120.365 58.7819 179.7645 -61.0414 -61.7542 59.2284 178.4224 178.8816 -60.1358 59.0582 -179.4336 -58.4936 61.3092 -58.9864 61.9536 -178.2436 60.4842 -178.5758 -58.773 -118.2837 62.1364 119.4211 -60.1587 0.5051 -179.0748 -174.0943 4.7488 0.1889 179.0321 174.6009 -4.6686 0.1403 -179.1292 179.8292 -0.4908 0.9821 -179.338 -0.1717 -179.9795 179.0918 -0.716 0.0564 -179.8564 -179.6218 0.4653 179.9602 -0.1265 -0.2309 179.6825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5886 NPrTT= 28745 LenC2= 5146 LenP2D= 16769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.47D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00353 0.00436 0.00797 0.01869 0.01968 0.02052 0.02072 0.02098 0.02111 0.02120 0.02136 0.02144 0.02581 0.03869 0.04119 0.04694 0.05466 0.05481 0.05612 0.05617 0.05816 0.14734 0.15867 0.15998 0.15999 0.16000 0.16004 0.16005 0.16035 0.16057 0.16082 0.17058 0.17547 0.20906 0.21537 0.22501 0.23574 0.24449 0.24968 0.25019 0.25885 0.26493 0.29543 0.29673 0.30671 0.31457 0.33673 0.34029 0.34043 0.34045 0.34087 0.34114 0.34187 0.34492 0.34646 0.34766 0.34980 0.41422 0.41658 0.42274 0.44714 0.45777 0.46130 0.49973 0.70769 RFO step: Lambda=-3.29137089D-07. 1 2 3 0.00204687 0.00000251 0.00000000 0.00000102 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.43029 3.42188 2.46317 2.69065 2.93495 2.93350 2.85698 2.08910 2.09180 2.08717 2.08847 2.08694 2.09149 2.08847 2.10686 2.68934 2.68436 2.65890 2.06819 2.65885 2.06640 2.66612 2.66962 2.06686 2.12302 1.93681 1.91397 1.90701 1.92118 1.90904 1.87473 1.94027 1.94379 1.92102 1.88933 1.87977 1.88763 1.94245 1.93924 1.92209 1.88830 1.88878 1.88106 2.13302 2.13491 2.01513 2.14239 2.05979 2.07957 2.09330 2.10363 2.08577 2.10209 2.07283 2.10826 2.06495 2.11264 2.10559 2.09696 2.10507 2.08108 2.12116 2.07353 2.08837 3.07385 -0.08517 -0.70654 2.49330 1.06980 -3.10487 -1.01150 -1.05643 1.05208 -3.13773 -3.10694 -0.99843 1.09494 3.11191 -1.06570 1.01724 -1.04925 1.05632 3.13926 1.00668 3.11225 -1.08799 -2.06692 1.09098 2.08070 -1.04459 0.00366 -3.12162 -3.10003 0.00778 -0.01731 3.09050 3.11968 -0.02516 0.03417 -3.11067 3.12971 -0.00729 0.02155 -3.11545 -0.02641 3.12781 3.11849 -0.01048 0.00273 -3.12152 3.13960 0.01535 -3.12321 0.00152 0.00593 3.13066 -0.00004 -0.00005 0.00006 0.00007 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00005 -0.00011 0.00008 0.00007 0.00002 -0.00005 -0.00001 0.00003 0.00004 0.00003 -0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00009 0.00001 -0.00012 0.00013 0.00000 0.00005 -0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00004 0.00007 -0.00002 -0.00005 0.00000 0.00004 -0.00004 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00005 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00001 -0.00009 -0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00006 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00003 0.00003 0.00009 0.00005 -0.00014 0.00001 -0.00004 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00008 -0.00011 0.00005 -0.00035 0.00031 0.00004 0.00005 -0.00008 0.00004 -0.00010 0.00017 -0.00007 0.00003 0.00002 -0.00005 0.00011 -0.00006 -0.00006 0.00000 0.00004 -0.00005 -0.00102 0.00110 -0.00276 -0.00284 -0.00018 -0.00019 -0.00019 -0.00008 -0.00010 -0.00009 -0.00011 -0.00013 -0.00012 0.00025 0.00028 0.00027 0.00028 0.00032 0.00030 0.00016 0.00020 0.00018 0.00052 -0.00147 0.00051 -0.00148 0.00060 -0.00139 0.00006 0.00024 0.00015 0.00032 -0.00007 -0.00006 -0.00013 -0.00012 0.00005 -0.00004 -0.00012 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00012 -0.00018 -0.00003 -0.00008 0.00005 0.00011 0.00006 0.00011 -0.00029 -0.00037 0.00013 0.00022 -0.00006 -0.00011 0.00008 0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00012 -0.00026 0.00019 0.00012 0.00004 -0.00012 -0.00003 0.00010 0.00008 0.00005 -0.00023 0.00008 -0.00029 -0.00009 0.00016 0.00022 -0.00009 -0.00014 0.00003 -0.00007 0.00008 0.00004 0.00007 0.00008 -0.00008 0.00019 -0.00007 -0.00007 -0.00006 0.00028 -0.00033 0.00006 -0.00027 0.00030 -0.00004 0.00019 0.00003 -0.00022 -0.00012 -0.00002 0.00014 0.00007 0.00004 -0.00011 0.00021 -0.00002 -0.00019 0.00002 0.00011 -0.00014 0.00011 0.00125 0.00253 0.00280 -0.00065 -0.00063 -0.00057 -0.00072 -0.00069 -0.00063 -0.00038 -0.00036 -0.00030 0.00013 0.00005 0.00004 -0.00007 -0.00016 -0.00017 0.00005 -0.00004 -0.00005 0.00244 0.00138 0.00242 0.00136 0.00212 0.00106 0.00020 0.00029 -0.00007 0.00002 -0.00002 -0.00012 0.00026 0.00016 -0.00021 -0.00013 -0.00030 -0.00022 -0.00025 -0.00032 -0.00015 -0.00022 0.00012 0.00022 0.00004 0.00014 0.00015 0.00005 0.00022 0.00012 -0.00035 -0.00036 0.00004 0.00018 -0.00006 -0.00013 0.00009 0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00005 0.00013 -0.00030 0.00018 0.00019 0.00005 -0.00011 -0.00002 0.00012 0.00011 0.00007 -0.00026 0.00012 -0.00021 -0.00004 0.00003 0.00023 -0.00013 -0.00016 0.00004 -0.00003 0.00008 0.00004 0.00005 0.00011 -0.00008 0.00015 -0.00006 -0.00007 -0.00006 0.00037 -0.00044 0.00012 -0.00062 0.00061 0.00000 0.00024 -0.00005 -0.00018 -0.00023 0.00016 0.00007 0.00010 0.00006 -0.00016 0.00033 -0.00008 -0.00025 0.00003 0.00016 -0.00018 -0.00091 0.00235 -0.00024 -0.00004 -0.00083 -0.00082 -0.00075 -0.00080 -0.00079 -0.00072 -0.00050 -0.00049 -0.00042 0.00038 0.00033 0.00030 0.00021 0.00016 0.00014 0.00020 0.00015 0.00013 0.00296 -0.00009 0.00293 -0.00011 0.00272 -0.00032 0.00026 0.00052 0.00007 0.00034 -0.00008 -0.00018 0.00013 0.00004 -0.00016 -0.00017 -0.00042 -0.00043 -0.00025 -0.00033 -0.00016 -0.00023 -0.00001 0.00004 0.00001 0.00005 0.00021 0.00016 0.00028 0.00023 3.42994 3.42152 2.46322 2.69083 2.93489 2.93337 2.85707 2.08911 2.09183 2.08720 2.08850 2.08698 2.09153 2.08852 2.10699 2.68904 2.68454 2.65909 2.06824 2.65874 2.06638 2.66624 2.66973 2.06693 2.12276 1.93692 1.91376 1.90697 1.92120 1.90927 1.87460 1.94011 1.94382 1.92099 1.88941 1.87981 1.88767 1.94256 1.93916 1.92223 1.88824 1.88871 1.88100 2.13339 2.13447 2.01525 2.14177 2.06039 2.07957 2.09354 2.10358 2.08559 2.10187 2.07299 2.10833 2.06505 2.11270 2.10542 2.09729 2.10499 2.08083 2.12119 2.07368 2.08819 3.07293 -0.08282 -0.70678 2.49326 1.06898 -3.10569 -1.01225 -1.05723 1.05129 -3.13846 -3.10744 -0.99892 1.09452 3.11229 -1.06537 1.01755 -1.04904 1.05649 3.13940 1.00688 3.11240 -1.08787 -2.06396 1.09089 2.08363 -1.04470 0.00639 -3.12195 -3.09977 0.00830 -0.01724 3.09083 3.11959 -0.02533 0.03430 -3.11062 3.12955 -0.00746 0.02112 -3.11588 -0.02666 3.12748 3.11833 -0.01071 0.00272 -3.12148 3.13961 0.01541 -3.12300 0.00168 0.00622 3.13089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000035 0.005784 0.002046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.314403e-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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 11 13 7 8 5 6 7 14 15 16 17 18 19 20 21 9 10 11 22 12 23 13 13 24 1.8152 1.8108 1.3035 1.4238 1.5531 1.5523 1.5118 1.1055 1.1069 1.1045 1.1052 1.1044 1.1068 1.1052 1.1149 1.4231 1.4205 1.407 1.0944 1.407 1.0935 1.4109 1.4127 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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 7 5 5 5 6 6 7 4 4 4 15 15 16 4 4 4 18 18 19 3 3 4 3 3 9 8 8 11 8 8 12 1 1 9 10 10 13 2 2 11 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 6 7 14 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 21 21 9 10 10 11 22 22 12 23 23 9 13 13 13 24 24 11 12 12 121.6402 110.971 109.6624 109.2635 110.0753 109.3798 107.414 111.1694 111.3707 110.0663 108.2507 107.7028 108.153 111.2943 111.1101 110.1275 108.1914 108.2193 107.7766 122.2132 122.3215 115.4584 122.75 118.017 119.1504 119.937 120.5289 119.506 120.441 118.7642 120.7945 118.313 121.0453 120.6412 120.1472 120.6117 119.2372 121.5335 118.8043 119.6549 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 8 8 7 7 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 6 6 14 14 3 3 10 10 3 3 9 9 8 8 22 22 8 8 23 23 1 1 9 9 10 10 24 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 21 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 21 3 21 3 21 11 22 11 22 12 23 12 23 1 13 1 13 13 24 13 24 2 12 2 12 2 11 2 176.1183 -4.8799 -40.4818 142.8553 61.2953 -177.8961 -57.9545 -60.529 60.2796 -179.7788 -178.0147 -57.206 62.7356 178.2995 -61.06 58.2838 -60.1177 60.5228 179.8666 57.6782 178.3188 -62.3374 -118.4258 62.5084 119.2152 -59.8506 0.2099 -178.8558 -177.6188 0.4457 -0.992 177.0724 178.7443 -1.4415 1.9578 -178.228 179.3189 -0.4178 1.2346 -178.5021 -1.5133 179.2102 178.6764 -0.6002 0.1564 -178.85 179.8859 0.8795 -178.9466 0.0869 0.3399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.01969999999994 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0.00535 -0.01893 -0.20854 0.23313 -0.03202 0.00412 0.19590 0.04832 0.16672 -0.48981 -0.40341 0.51857 -0.17762 0.03457 0.32039 -0.23291 0.05875 -0.14631 0.33109 0.86362 0.00638 -0.05477 -0.30410 0.04616 0.50652 -0.23296 -0.31409 -0.68894 -0.66118 -0.88103 0.50348 0.49311 1.58945 -1.12307 0.16859 -0.75478 -0.59371 2.01992 -0.20407 -0.42764 0.05763 0.68839 0.11385 0.20039 0.19740 0.81435 0.15139 -0.77489 0.10508 0.12023 -0.96199 -0.53345 -1.11888 0.99967 2.18585 1.45448 0.31426 -0.99976 0.47449 0.16586 -0.23669 0.61866 0.11011 -0.57914 1.24544 0.01155 1.12833 -0.46703 0.65449 -0.04894 0.28650 1.20909 0.97203 0.62242 0.55444 -1.61282 -0.06826 0.46213 0.52790 -0.09087 -0.00633 1.57415 1.40390 -1.16439 2.10483 0.87900 -0.58527 0.23169 3.10489 0.48162 0.00069 -0.02766 0.04927 0.00392 -0.06575 -0.07771 -0.22958 0.15314 -0.05989 -0.01433 0.02982 -0.16035 -0.02675 -0.01996 -0.06437 0.01292 0.00440 0.08985 -0.04395 -0.04874 0.02972 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97446 1.00967 1.09020 0.91834 1.79864 1.78907 1.80123 0.22707 0.22795 0.22756 0.87786 0.75519 0.90301 0.82993 0.64257 0.93349 0.74381 1.22405 0.97438 1.00980 1.08930 0.91714 1.78298 1.80386 1.80219 0.22831 0.22677 0.22750 0.67908 0.94315 0.91503 0.51325 0.93324 0.95194 1.15971 0.83037 0.88156 0.75509 0.94871 0.87837 1.11179 -0.04192 0.26422 0.27697 1.17431 0.81414 0.72860 0.55458 0.85213 0.86230 0.91339 0.03363 0.02047 0.13846 1.17423 0.81433 0.72674 0.68468 0.91936 0.87492 0.92608 0.23124 0.13811 0.22132 1.17423 0.81433 0.72685 0.68389 0.90976 0.90388 0.90690 0.21303 0.19105 0.18567 1.17455 0.81402 0.77874 0.49415 0.91407 0.70786 0.91706 0.01906 0.19531 0.24888 1.17438 0.81403 0.76867 0.35757 0.85350 0.93508 0.79803 -0.08599 -0.14654 0.19324 1.17431 0.81404 0.74835 0.51574 0.90234 0.93629 0.80589 0.03385 0.19319 0.23403 1.17434 0.81408 0.75191 0.53591 0.91833 0.92484 0.79042 0.08429 0.16623 0.23431 1.17433 0.81390 0.74707 0.61648 0.92418 0.83656 0.85075 -0.00942 -0.10936 0.23302 1.17436 0.81407 0.75455 0.49545 0.92696 0.92150 0.77832 0.00214 0.08659 0.21541 1.17429 0.81395 0.74406 0.62888 0.80195 0.94522 0.87368 -0.04749 0.00148 0.23573 0.50701 0.25404 0.51419 0.27463 0.51367 0.25241 0.51339 0.25729 0.51374 0.25329 0.51416 0.27412 0.51344 0.25745 0.51550 0.24381 0.51149 0.21706 0.51365 0.22899 0.51266 0.22976 3.6747 -0.6986 -1.0032 3.8727 -90.6598 -86.8556 -93.3118 4.4071 -3.4602 -0.8527 -0.3840 3.4201 -3.0361 4.4071 -3.4602 -0.8527 187.5153 -40.3138 26.3755 36.4571 -15.5655 11.7535 43.0565 -7.1479 14.7390 1.3826 -5269.9701 -864.5631 -212.5817 70.9594 10.7517 68.5061 49.1035 -5.3101 63.1467 -1035.6112 -932.8990 -190.7049 16.8548 -1.7831 19.2530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.01969999999994 AuxInfo=1/0/N:5,6,10,12,9,7,4,8,13,11,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:24ClClN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s8;s8;s1s9;s10;s2s11s12;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294051 0.000000 5.270202 6.068644 0.000000 6.996215 8.375350 2.466911 0.000000 7.183477 9.069276 3.512794 1.553107 0.000000 7.909724 9.167575 3.523733 1.552341 2.558835 0.000000 5.589784 6.888175 1.303454 1.511849 2.505588 2.511298 0.000000 4.109225 4.646870 1.423830 3.789194 4.676410 4.732284 2.381896 0.000000 2.774444 4.127942 2.498993 4.446009 4.959353 5.428446 2.987209 1.423137 0.000000 4.632214 4.099927 2.438285 4.856497 5.927037 5.643493 3.566848 1.420500 2.452053 0.000000 1.815230 2.818098 3.771298 5.839283 6.348804 6.751275 4.360090 2.450233 1.407032 2.817404 0.000000 4.125721 2.782037 3.735301 6.156559 7.128901 6.920847 4.774186 2.454122 2.827044 1.407003 2.441008 0.000000 2.815507 1.810780 4.258868 6.575125 7.313349 7.405905 5.098227 2.836380 2.448205 2.443748 1.410852 1.412702 0.000000 7.509420 8.604125 2.537988 1.105502 2.183386 2.184219 2.123254 3.960026 4.841956 4.831482 6.209006 6.203584 6.794551 0.000000 6.890068 9.044459 3.950635 2.208876 1.106935 2.832230 2.775903 4.911604 4.939689 6.244958 6.268317 7.336515 7.351284 3.111102 0.000000 6.823911 8.778826 3.483341 2.209569 1.104482 3.527699 2.775891 4.532855 4.707606 5.802475 6.058017 6.944244 7.057323 2.523503 1.791913 0.000000 8.281198 10.145490 4.430834 2.193488 1.105170 2.787730 3.466816 5.683492 6.048584 6.868549 7.443090 8.122386 8.376920 2.539775 1.786253 1.789378 0.000000 8.078387 8.946535 3.498783 2.207834 3.527240 1.104361 2.780599 4.626602 5.518724 5.291528 6.757347 6.568829 7.215484 2.526330 3.853159 4.386101 3.800215 0.000000 7.672655 9.149206 3.962087 2.207321 2.829163 1.106766 2.782076 4.968712 5.428984 5.968571 6.692372 7.129378 7.449163 3.111003 2.652664 3.852462 3.156810 1.791009 0.000000 8.920239 10.233160 4.438699 2.193598 2.791105 1.105170 3.471372 5.729008 6.439578 6.623750 7.789867 7.939026 8.457501 2.539120 3.165187 3.801513 2.563456 1.790030 1.786957 0.000000 5.091525 6.701356 2.120374 2.231097 2.848109 2.834629 1.114902 2.661771 2.808877 3.919500 4.096243 4.918352 4.994790 3.104945 2.663890 3.208186 3.859720 3.181983 2.649994 3.851363 0.000000 2.880405 4.984653 2.761130 4.146430 4.341430 5.185583 2.822865 2.192142 1.094438 3.449359 2.166654 3.921066 3.434406 4.694812 4.176108 4.049676 5.444074 5.489000 5.078806 6.140244 2.453175 0.000000 5.725171 4.961365 2.632629 4.863469 6.099923 5.542015 3.804586 2.169902 3.437206 1.093494 3.910667 2.179619 3.439729 4.643629 6.557278 6.045382 6.931170 5.037903 6.023953 6.442941 4.362905 4.347293 0.000000 4.983515 2.889429 4.614648 7.023429 8.084857 7.711437 5.703509 3.448664 3.920703 2.177881 3.427841 1.093733 2.168256 6.980424 8.342051 7.917230 9.042527 7.246179 7.969534 8.708301 5.903417 5.014621 2.523796 0.000000 1.2988197 0.2443978 0.2130069 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= 161 161 161 161 161 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 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= 5886 NPrTT= 28745 LenC2= 5137 LenP2D= 16688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.14D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1361.46041520933 -1361.51515538705 -0.054740177713 -1361.68087539134 -0.165720004296 -1361.67198062068 0.008894770666 -1361.71959040510 -0.047609784425 -1361.72570761519 -0.006117210090 -1361.72585432827 -0.000146713079 -1361.72590769752 -0.000053369249 -1361.72590882413 -0.000001126608 -1361.72599951620 -0.000090692078 -1361.72599967875 -0.000000162550 -1361.72599956488 0.000000113875 -1361.72599980319 -0.000000238308 -1361.72599980959 -0.000000006404 -1361.72599981052 -0.000000000929 -1361.72599981061 -0.000000000088 -1361.72599981062 -0.000000000009 -1361.72599981 17 1.357560989031e+03 -5.028717353710e+03 1.401291143067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44572073e+00 -2.74867212e-01 -3.94708074e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021273001 0.041613693 -0.010802779 -0.049286818 -0.005667469 -0.003966313 -0.014259068 -0.004964357 0.000048850 -0.003906326 -0.001719311 0.006070371 0.003812654 0.006297337 0.002653587 0.004939614 -0.005736667 -0.000738039 0.020568700 -0.000364966 0.014409241 0.013485194 0.000001098 0.003376282 0.005816445 -0.000752956 -0.000172996 0.005053959 -0.004682668 0.003195713 0.015725212 -0.021450526 0.005405527 -0.001167200 -0.006514752 -0.000154650 0.027200658 -0.002466806 0.003454291 -0.005944850 0.002327415 -0.010316950 -0.001061225 0.001066340 -0.007535932 -0.003131568 0.003298034 0.002997831 0.005858967 -0.000565329 0.001428244 -0.002426971 -0.004923217 0.000733421 -0.001278960 0.002687573 -0.007050084 0.005672949 0.000810759 0.001905121 -0.006272126 0.000998034 -0.005827799 0.001460439 0.002522232 0.000098434 0.001814551 -0.000889546 0.001052671 -0.001401229 -0.000923944 -0.000264041 0.049286818 0.010622193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1361.73970790176 -1361.73972945756 -0.000021555803 -1361.73972889615 0.000000561407 -1361.73972960935 -0.000000713193 -1361.73972965124 -0.000000041892 -1361.73972965452 -0.000000003279 -1361.73972965464 -0.000000000123 -1361.73972965468 -0.000000000041 -1361.73972965469 -0.000000000006 -1361.73972965 9 1.356875576493e+03 -4.998481453775e+03 1.386541399168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712642 -100.712214 -14.016732 -9.984523 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0.00003 0.00028 -0.00003 0.00087 0.00384 0.00036 0.00012 -0.00002 -0.00002 0.00025 0.00060 0.00240 0.00069 0.01704 0.00141 -0.00158 0.00847 0.00074 0.00049 0.00232 0.00285 -0.01861 0.01643 -0.02763 0.00279 -0.03167 -0.10813 -0.03274 -0.08316 -0.03434 0.01111 0.00241 -0.09011 0.00839 -0.09803 0.00537 -0.04901 0.04365 0.02378 0.00239 0.04647 0.01730 0.01387 -0.00265 -0.00206 0.00444 -0.00125 -0.00174 -0.15486 -0.06817 0.15797 0.01337 0.07648 0.08956 -0.23545 -0.24979 -0.60547 0.05506 0.59765 0.22919 0.23297 0.22424 -0.05221 0.11327 -0.21525 0.49329 -0.85132 -0.00662 -0.00385 -0.38164 0.10493 0.47950 0.01760 0.19398 -0.74866 0.38364 -1.01204 0.02336 1.35978 0.30756 -0.96232 0.76580 0.57312 -1.07688 1.68642 0.31114 0.73412 0.24666 0.54986 0.44306 0.26606 -0.21289 0.67807 0.67959 0.21720 0.06966 -0.39400 0.42136 0.22577 -1.15088 1.48068 2.75077 0.70458 0.06717 0.25123 0.45039 -0.41366 -0.29412 0.21404 0.00183 -0.62341 0.76061 -0.29357 1.38411 -0.11996 0.24868 0.16014 -1.19329 -0.45965 1.06122 0.81232 0.54474 1.54850 -0.55500 0.26901 -0.10880 0.16285 0.06606 1.10184 1.80887 -1.33234 0.46436 2.26961 -0.79899 -0.04895 2.99770 0.31481 -0.02848 0.00752 0.00224 0.02775 -0.06451 -0.08508 -0.24374 0.15031 -0.06559 -0.01635 0.02155 -0.16332 -0.01315 0.02061 -0.05595 0.02026 0.01404 0.08389 -0.04418 -0.05121 0.02907 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97481 1.00994 1.09200 0.92301 1.80002 1.78804 1.79927 0.22735 0.22854 0.22796 0.89062 0.73545 0.87508 0.88972 0.68183 0.90959 0.74384 1.22401 0.97476 1.01004 1.09207 0.92123 1.78137 1.80358 1.80241 0.22896 0.22713 0.22766 0.65166 0.93538 0.91554 0.55121 0.95528 0.96332 1.15972 0.83036 0.88301 0.74494 0.94059 0.91201 1.07993 -0.02810 0.25658 0.27100 1.17432 0.81413 0.72719 0.57232 0.84852 0.86454 0.91222 0.04279 0.03828 0.11865 1.17427 0.81435 0.72586 0.69582 0.91490 0.86091 0.92318 0.22578 0.13392 0.22602 1.17427 0.81435 0.72609 0.69393 0.90308 0.90815 0.88825 0.20766 0.20964 0.16735 1.17455 0.81402 0.77853 0.49097 0.91972 0.72608 0.88570 0.01002 0.19582 0.24041 1.17441 0.81407 0.76895 0.36112 0.85464 0.91164 0.80917 -0.05306 -0.07528 0.16055 1.17434 0.81404 0.75036 0.52462 0.89948 0.92514 0.80350 0.01461 0.18213 0.22211 1.17438 0.81407 0.75428 0.55128 0.90851 0.90990 0.79590 0.06082 0.18542 0.22077 1.17446 0.81391 0.74136 0.68311 0.91393 0.79993 0.83007 -0.03811 -0.06486 0.19788 1.17439 0.81410 0.75526 0.51074 0.92472 0.89880 0.79079 0.02316 0.09087 0.19343 1.17444 0.81397 0.74081 0.68025 0.76306 0.92298 0.86380 -0.03973 0.00497 0.20450 0.51306 0.24499 0.50965 0.28227 0.51054 0.25671 0.50990 0.26464 0.51058 0.25755 0.50967 0.28132 0.51003 0.26537 0.51228 0.26790 0.50963 0.21925 0.51119 0.22730 0.51056 0.22964 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 N C C C C C C C C C C H H H H H H H H H H H -0.021066 -0.009438 -0.050048 -0.112959 -0.695009 -0.692760 -0.235823 0.273782 -0.310325 -0.375334 -0.051683 -0.176258 -0.129046 0.241950 0.208081 0.232748 0.225463 0.231873 0.209010 0.224600 0.219820 0.271118 0.261511 0.259793 0.00000 1.49969565e+00 -2.60812169e-01 -1.84621064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8118 -0.6629 -0.4693 3.8974 -90.9301 -88.1184 -93.5416 5.8928 -4.7720 -1.3942 -0.0667 2.7450 -2.6782 5.8928 -4.7720 -1.3942 189.8227 -35.6188 48.8394 34.8456 -15.4841 21.7709 41.0654 -7.1766 23.3905 3.2151 -5264.1553 -845.0371 -335.8324 58.2915 -69.7700 46.2136 98.4805 -69.0728 120.1211 -1033.3855 -961.5546 -196.5067 34.0299 -31.1702 16.1426 0 -1361.7397297 4.961E-9 6.227E-5 -0.0496146,2.0408245,-1.9912099,4.3811692,-3.5478964,-1.0365198 C01 [X(C10H11Cl2N1)] 1.4996957 -0.2608122 -0.1846211 @ 0.000016860 -0.000028477 0.000031498 0.000053927 0.000015197 0.000005425 -0.000000900 0.000116739 0.000042030 0.000068909 0.000034444 -0.000046909 -0.000005261 0.000021048 0.000035157 -0.000048873 0.000031197 0.000045148 0.000135943 -0.000214585 -0.000044596 -0.000075707 0.000059994 -0.000060537 0.000135733 -0.000146536 0.000096590 -0.000107157 -0.000101244 0.000033296 -0.000070982 0.000119371 -0.000057572 0.000155648 0.000060502 -0.000006518 -0.000150934 -0.000029912 -0.000011412 -0.000019129 0.000000688 0.000005490 -0.000003852 -0.000012172 -0.000010276 -0.000007063 -0.000004032 0.000014620 0.000014263 -0.000009103 0.000009946 -0.000000092 -0.000016503 -0.000016940 -0.000005435 0.000017154 -0.000016905 0.000014103 -0.000003802 -0.000005383 -0.000067805 0.000088983 -0.000001115 0.000002743 0.000019153 -0.000015181 -0.000009505 0.000000909 -0.000006973 -0.000025435 -0.000019014 -0.000018882 205.01969999999994 AuxInfo=1/0/N:5,6,10,12,9,7,4,8,13,11,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:24ClClN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s8;s8;s1s9;s10;s2s11s12;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000234739 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.01969999999994 0 1 AuxInfo=1/0/N:5,6,10,12,9,7,4,8,13,11,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:24ClClN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s8;s8;s1s9;s10;s2s11s12;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17402.inp" -scrdir="/scratch/" chk=000234739-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 000234739 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 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 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 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 (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| 0.000238 0.000071 0.090491 0.034274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.294868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.3247586541 168 380 168 56 56 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 0 205.01969999999994 AuxInfo=1/0/N:5,6,10,12,9,7,4,8,13,11,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:24ClClN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s8;s8;s1s9;s10;s2s11s12;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294051 0.000000 5.270201 6.068645 0.000000 6.996215 8.375350 2.466911 0.000000 7.183477 9.069276 3.512793 1.553107 0.000000 7.909724 9.167575 3.523733 1.552340 2.558835 0.000000 5.589783 6.888175 1.303455 1.511849 2.505588 2.511298 0.000000 4.109224 4.646869 1.423831 3.789195 4.676411 4.732285 2.381897 0.000000 2.774444 4.127942 2.498993 4.446009 4.959352 5.428446 2.987209 1.423136 0.000000 4.632213 4.099927 2.438285 4.856498 5.927038 5.643493 3.566849 1.420501 2.452053 0.000000 1.815229 2.818097 3.771298 5.839283 6.348804 6.751275 4.360090 2.450232 1.407033 2.817404 0.000000 4.125721 2.782038 3.735301 6.156559 7.128900 6.920847 4.774186 2.454121 2.827044 1.407002 2.441008 0.000000 2.815507 1.810780 4.258869 6.575126 7.313350 7.405905 5.098228 2.836380 2.448206 2.443748 1.410852 1.412703 0.000000 7.509420 8.604125 2.537988 1.105503 2.183386 2.184219 2.123254 3.960027 4.841956 4.831483 6.209007 6.203584 6.794552 0.000000 6.890067 9.044459 3.950635 2.208876 1.106936 2.832231 2.775904 4.911605 4.939688 6.244959 6.268317 7.336515 7.351284 3.111103 0.000000 6.823911 8.778826 3.483341 2.209569 1.104482 3.527699 2.775891 4.532855 4.707606 5.802475 6.058018 6.944244 7.057323 2.523503 1.791914 0.000000 8.281197 10.145490 4.430835 2.193489 1.105170 2.787731 3.466817 5.683493 6.048584 6.868550 7.443090 8.122387 8.376921 2.539776 1.786254 1.789379 0.000000 8.078387 8.946535 3.498783 2.207834 3.527240 1.104361 2.780599 4.626603 5.518723 5.291529 6.757347 6.568829 7.215485 2.526330 3.853159 4.386101 3.800216 0.000000 7.672654 9.149206 3.962086 2.207320 2.829162 1.106766 2.782075 4.968712 5.428983 5.968571 6.692372 7.129378 7.449163 3.111002 2.652664 3.852461 3.156810 1.791009 0.000000 8.920238 10.233160 4.438699 2.193598 2.791104 1.105170 3.471371 5.729009 6.439578 6.623751 7.789867 7.939026 8.457501 2.539119 3.165187 3.801513 2.563456 1.790031 1.786957 0.000000 5.091525 6.701356 2.120374 2.231096 2.848109 2.834629 1.114901 2.661771 2.808876 3.919500 4.096243 4.918351 4.994790 3.104945 2.663890 3.208186 3.859720 3.181983 2.649994 3.851362 0.000000 2.880404 4.984653 2.761129 4.146430 4.341430 5.185582 2.822865 2.192141 1.094437 3.449359 2.166654 3.921066 3.434406 4.694812 4.176107 4.049676 5.444074 5.489000 5.078805 6.140243 2.453175 0.000000 5.725171 4.961366 2.632629 4.863470 6.099923 5.542014 3.804586 2.169902 3.437206 1.093494 3.910667 2.179619 3.439729 4.643629 6.557278 6.045382 6.931171 5.037903 6.023953 6.442940 4.362904 4.347293 0.000000 4.983515 2.889430 4.614648 7.023430 8.084857 7.711437 5.703509 3.448664 3.920703 2.177880 3.427841 1.093734 2.168256 6.980424 8.342052 7.917230 9.042528 7.246180 7.969534 8.708301 5.903417 5.014621 2.523796 0.000000 C10H11Cl2N 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 0 205.01969999999994 AuxInfo=1/0/N:5,6,10,12,9,7,4,8,13,11,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:24ClClN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s8;s8;s1s9;s10;s2s11s12;s4;s5;s5;s5;s6;s6;s6;s7;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2988199 0.2443977 0.2130069 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= 5886 NPrTT= 28745 LenC2= 5137 LenP2D= 16688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.14D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1361.49754040211 -1361.53042992273 -0.032889520622 -1361.68197143085 -0.151541508124 -1361.67139061413 0.010580816720 -1361.73275886203 -0.061368247893 -1361.73939304134 -0.006634179311 -1361.73960626394 -0.000213222607 -1361.73968669300 -0.000080429059 -1361.73968966493 -0.000002971923 -1361.73972212726 -0.000032462339 -1361.73972210117 0.000000026092 -1361.73972220313 -0.000000101962 -1361.73972247246 -0.000000269324 -1361.73972248870 -0.000000016246 -1361.73972248991 -0.000000001206 -1361.73972249013 -0.000000000221 -1361.73972249014 -0.000000000011 -1361.73972249016 -0.000000000018 -1361.73972249 18 1.356875619722e+03 -4.998481453820e+03 1.386541352954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190871. 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= 14196 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= 8.36D-15 1.33D-09 XBig12= 4.60D+02 1.34D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 8.97D+01 1.70D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 5.95D-01 1.49D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 1.29D-03 4.31D-03. 46 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 1.87D-07 3.58D-05. 7 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 1.69D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 2.96D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.861 -2.410 133.757 2.161 4.651 72.676 377.334 -2.081 263.086 8.194 21.636 115.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907.900S 2017-12-18T08:10:21.000+01:00 -100.71265 -100.71222 -14.01674 -9.98452 -9.98097 -9.96027 -9.95882 -9.93363 -9.93302 -9.92483 -9.92119 -9.89916 -9.89818 -9.19157 -9.19113 -7.01766 -7.01724 -7.00354 -7.00310 -7.00296 -7.00250 -0.87404 -0.83318 -0.78233 -0.76794 -0.73480 -0.69018 -0.67481 -0.62785 -0.60055 -0.57258 -0.54035 -0.51000 -0.48732 -0.45353 -0.44103 -0.41554 -0.40738 -0.40005 -0.39658 -0.38283 -0.37485 -0.35940 -0.35128 -0.34398 -0.33448 -0.31674 -0.30806 -0.30350 -0.30265 -0.28619 -0.27638 -0.26698 -0.24057 -0.23508 -0.20480 -0.08541 -0.06000 -0.04726 -0.02754 0.01172 0.08109 0.08647 0.10109 0.10475 0.10624 0.11438 0.12951 0.13563 0.14533 0.15531 0.15749 0.16432 0.17690 0.18242 0.19143 0.20216 0.20826 0.21136 0.24298 0.25161 0.26075 0.26446 0.27535 0.29041 0.30107 0.30475 0.32429 0.32724 0.33097 0.33710 0.35013 0.35544 0.35827 0.36640 0.37679 0.37924 0.38558 0.39298 0.39873 0.42397 0.43536 0.44633 0.45373 0.47614 0.49513 0.50302 0.50631 0.53516 0.54622 0.56507 0.59215 0.60915 0.62648 0.63946 0.64626 0.65925 0.67188 0.70166 0.71428 0.73653 0.76652 0.79772 0.82570 0.84281 0.88961 0.91353 0.93355 0.93770 0.95558 0.96939 0.98680 1.03338 1.04082 1.05936 1.06845 1.07768 1.12083 1.14277 1.14965 1.18880 1.22618 1.24539 1.29384 1.33528 1.40684 1.46463 5.84903 5.85226 5.88603 5.89194 5.91417 5.95059 8.74104 8.89952 22.25540 22.44818 22.50706 22.55402 22.58055 22.60701 22.61671 22.65397 22.66536 22.75556 31.52855 217.63662 217.81220 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 N C C C C C C C C C C H H H H H H H H H H H -0.021076 -0.009412 -0.049999 -0.112832 -0.694961 -0.692762 -0.235942 0.273807 -0.310333 -0.375367 -0.051678 -0.176253 -0.129074 0.241936 0.208036 0.232734 0.225439 0.231873 0.208994 0.224593 0.219847 0.271134 0.261518 0.259777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N C C C C C C C C C C -0.021076 -0.009412 -0.049999 0.129105 -0.028752 -0.027302 -0.016094 0.273807 -0.039199 -0.113849 -0.051678 0.083524 -0.129074 0.00000 -1.49913029e+00 -1.50418277e-01 2.85011259e-01 2.25860841e+02 -2.41015752e+00 1.33757142e+02 2.16137937e+00 4.65086170e+00 7.26759350e+01 -20.7712 -4.7813 -0.0028 -0.0021 -0.0015 4.7660 17.7051 52.1764 58.7775 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 3.7795 52.1736 58.7711 97.4586 141.9488 181.5616 188.3136 197.6612 222.3189 237.7669 267.4340 315.0711 341.4159 382.8101 412.3578 426.3377 448.0450 477.3424 518.0394 590.7977 642.8606 677.2970 696.6696 820.2071 840.3319 853.5150 870.7150 921.1470 939.9045 948.5829 954.5481 974.0118 997.0595 1102.5580 1114.0674 1131.8201 1154.7798 1176.6572 1199.1635 1252.9546 1294.7554 1306.6584 1345.0200 1365.9099 1375.3799 1388.5923 1394.0313 1453.6909 1465.7875 1468.2287 1479.9903 1486.5246 1551.0905 1589.7111 1641.6221 2918.7837 2975.2353 2977.5855 3026.4166 3068.4992 3077.7553 3083.2053 3086.8335 3158.5839 3161.2200 3180.8697 3.2703 5.0373 4.0178 4.0834 5.0603 21.0486 3.7789 1.0467 1.3911 4.3481 3.3453 3.9480 3.3885 3.1865 6.4473 3.4392 3.2968 5.5056 4.0903 4.9267 7.3122 7.6612 3.2186 1.3645 2.4438 2.6803 1.9821 1.1789 1.8556 1.3238 1.3628 1.8025 4.8421 2.5302 2.1208 1.3200 1.9402 3.2539 1.9841 1.3800 1.4147 1.3191 4.5316 1.4524 1.1909 4.8251 1.2251 2.6111 1.0508 1.0436 1.0580 1.0622 7.7477 7.2305 7.8344 1.0853 1.0353 1.0357 1.0857 1.0995 1.0981 1.1007 1.1000 1.0920 1.0884 1.0976 0.0000 0.0081 0.0082 0.0229 0.0601 0.4088 0.0790 0.0241 0.0405 0.1448 0.1410 0.2309 0.2327 0.2751 0.6459 0.3683 0.3899 0.7391 0.6467 1.0132 1.7805 2.0706 0.9204 0.5409 1.0168 1.1504 0.8854 0.5894 0.9658 0.7018 0.7316 1.0075 2.8362 1.8122 1.5508 0.9963 1.5243 2.6544 1.6810 1.2764 1.3973 1.3270 4.8301 1.5966 1.3273 5.4816 1.4027 3.2510 1.3302 1.3255 1.3654 1.3829 10.9824 10.7659 12.4395 5.4478 5.3997 5.4103 5.8588 6.0996 6.1286 6.1647 6.1752 6.4186 6.4085 6.5430 0.2439 0.1460 0.1081 1.6223 4.6559 0.0530 0.3833 0.0487 0.6217 2.0113 2.3195 10.0726 2.8386 2.3567 2.6687 6.6503 3.9722 8.6550 0.9763 6.3810 23.6569 8.8334 2.5620 35.6378 6.8114 52.4476 41.1623 4.8535 49.2499 3.2750 2.1919 9.3576 27.8113 5.9187 56.7917 0.7614 1.2356 2.6125 3.6208 0.5620 8.6262 0.3631 5.8493 9.3045 14.4794 8.2104 6.8425 116.1529 3.9586 3.7805 11.4136 15.4382 27.5067 19.1444 130.9214 42.9635 27.1922 37.4302 3.3375 3.1890 86.3803 21.7855 39.7440 0.9770 1.3951 3.0876 17 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 0.10 0.01 0.02 -0.08 0.00 -0.04 0.05 0.00 -0.04 0.04 0.06 -0.11 -0.22 -0.04 0.22 0.10 0.00 -0.04 0.04 0.00 -0.02 0.02 -0.01 -0.02 0.06 0.02 -0.01 -0.04 -0.01 -0.01 0.04 0.02 0.00 -0.07 0.01 0.00 -0.03 -0.02 -0.17 0.17 0.08 0.02 -0.36 0.09 -0.30 -0.26 0.06 -0.11 -0.23 -0.08 0.28 0.28 -0.03 0.37 -0.03 -0.03 0.22 0.08 0.00 -0.02 0.02 -0.02 -0.02 0.11 0.03 -0.01 -0.07 0.03 0.01 -0.13 0.01 0.00 -0.01 -0.04 -0.02 0.19 -0.01 0.02 -0.14 0.00 -0.04 0.09 -0.09 -0.10 0.02 0.17 0.07 0.23 0.03 0.01 -0.07 0.00 0.03 -0.18 0.01 0.02 -0.15 -0.01 0.03 -0.18 0.00 0.01 -0.07 -0.02 0.01 -0.10 -0.02 0.00 -0.02 -0.07 -0.11 0.19 0.00 -0.02 -0.08 -0.21 -0.18 -0.07 -0.11 -0.13 0.16 0.24 0.12 0.29 0.25 0.16 0.13 0.15 0.03 0.36 0.09 0.02 -0.10 0.01 0.03 -0.16 -0.01 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