Gaussian 09 GINC-KIMIK2021 CBGUSER 000246093 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.59089999999992 0 1 AuxInfo=1/0/N:14,13,11,10,8,7,9,16,15,5,4,6,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s5;s8s9;s2s3s6;s7;s10s13;s2;s1s15;s7;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14534.inp" -scrdir="/scratch/" chk=000246093.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 000246093 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 15 15 15 16 16 16 12 15 12 5 6 7 8 10 9 12 13 17 11 18 11 19 14 20 21 14 22 23 16 24 25 26 27 1.7863 1.3837 1.4585 1.2086 1.4219 1.434 1.4319 1.4295 1.4325 1.3808 1.4856 1.3712 1.0939 1.3736 1.0907 1.4205 1.093 1.3712 1.0892 1.0895 1.4263 1.0898 1.089 1.5169 1.1059 1.1104 1.1068 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 5 5 6 4 4 8 4 4 9 4 4 13 5 5 11 6 6 11 5 5 14 8 8 9 2 2 3 7 7 14 10 10 13 2 2 2 16 16 24 1 1 1 15 15 26 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 7 7 8 10 10 9 12 12 13 17 17 11 18 18 11 19 19 14 20 20 9 21 21 3 6 6 14 22 22 13 23 23 16 24 25 24 25 25 15 26 27 26 27 27 117.6606 118.2562 118.7819 122.9577 119.7092 119.3161 120.9745 120.8434 122.2744 116.8684 120.6387 118.6537 120.7064 120.6282 118.6673 120.7043 120.3844 120.6475 118.9674 120.5251 118.565 120.9097 120.1729 121.0393 118.7874 121.0186 110.4371 128.4701 120.5444 120.7108 118.7448 120.193 121.0248 118.7821 105.4513 104.7105 110.2869 112.3928 113.543 109.9853 109.4875 108.0251 107.5532 111.7301 111.1907 108.7141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 12 12 12 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 12 12 4 4 9 9 4 4 17 17 5 5 18 18 6 6 19 19 5 5 20 20 7 7 22 22 2 2 2 24 24 24 25 25 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 6 16 24 25 8 10 8 10 9 12 9 12 13 17 13 17 11 18 11 18 14 20 14 20 11 19 11 19 2 3 2 3 14 22 14 22 9 21 9 21 8 21 8 21 13 23 13 23 10 23 10 23 1 26 27 1 26 27 1 26 27 -2.4329 -179.5526 -132.4603 108.7757 -9.5041 -0.2693 179.569 -179.5381 0.3002 -0.4139 -179.026 178.8223 0.2101 -0.1045 -179.7115 -179.3368 1.0562 0.5402 -179.6482 -179.2953 0.5162 -0.2965 179.842 179.5397 -0.3218 0.8351 -178.8449 179.5197 -0.1603 -49.3325 133.8206 132.0032 -44.8437 -0.1033 179.8137 179.4956 -0.5873 -0.129 179.6412 -179.9368 -0.1665 -0.5625 179.6621 179.1228 -0.6526 0.0902 -179.8502 179.9484 0.008 0.112 -179.9463 -179.8067 0.135 76.6884 -163.6823 -42.0172 -169.8065 -50.1773 71.4878 -44.1632 75.466 -162.8689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6818 LenP2D= 22706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.31D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00519 0.00949 0.01540 0.01665 0.01723 0.01731 0.01884 0.01940 0.01970 0.01999 0.02076 0.02089 0.02103 0.02126 0.02187 0.02235 0.02274 0.02413 0.04972 0.05344 0.05606 0.05880 0.06494 0.11028 0.13400 0.15309 0.15794 0.15991 0.15999 0.16001 0.16002 0.16006 0.16057 0.16129 0.21916 0.22062 0.22109 0.22333 0.22638 0.23490 0.23915 0.24649 0.24932 0.25077 0.25516 0.30831 0.31480 0.32572 0.32910 0.33009 0.33090 0.33563 0.34357 0.34484 0.34739 0.34833 0.34878 0.34896 0.34932 0.35809 0.37048 0.38146 0.38849 0.39866 0.40684 0.41299 0.42732 0.47709 0.48607 0.48855 0.49775 0.52450 0.66210 0.92760 RFO step: Lambda=-6.75369656D-08. 1 2 0.00107257 0.00000086 0.00000044 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.56862 2.65411 2.79913 2.37771 2.75189 2.74631 2.71641 2.70698 2.71146 2.66223 2.82621 2.64160 2.06031 2.63710 2.07249 2.68505 2.06863 2.63462 2.07234 2.06852 2.69995 2.07045 2.06986 2.86332 2.09354 2.08632 2.07958 2.07759 2.01343 2.05175 2.05198 2.17910 2.09853 2.09220 2.09242 2.09458 2.20389 1.98471 2.11285 2.08211 2.08821 2.10983 2.07087 2.10246 2.12402 2.05879 2.10037 2.11065 2.06802 2.10449 2.08736 2.10658 2.08924 2.10975 1.99547 2.17736 2.11373 2.08218 2.08728 2.08478 2.10362 2.09476 1.87440 1.90469 1.91159 1.92100 1.96399 1.88764 1.94501 1.84113 1.84452 1.93541 1.95577 1.93683 -0.05652 3.12085 3.06776 0.98576 -1.07763 0.00204 3.13458 -3.11232 0.02021 -0.02114 3.12633 3.09104 -0.04468 -0.01318 3.13427 -3.12536 0.02210 0.01450 -3.13506 -3.11804 0.01559 -0.01203 3.13656 3.12054 -0.01406 0.02470 -3.11994 -3.12207 0.01648 -0.32840 2.85056 2.81875 -0.28547 -0.00239 3.13867 3.13332 -0.00881 -0.01178 3.13305 3.13792 -0.00043 -0.00799 3.13039 3.13671 -0.00809 -0.00384 -3.13872 3.13062 -0.00426 0.01124 -3.13703 -3.12982 0.00509 1.17185 -3.06592 -0.89104 -3.03982 -0.99441 1.18048 -0.93313 1.11228 -2.99602 -0.00006 -0.00010 0.00006 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00007 0.00002 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00008 -0.00007 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00011 0.00014 -0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00004 -0.00004 -0.00002 0.00002 0.00004 0.00003 -0.00007 -0.00002 -0.00003 0.00002 0.00005 0.00003 0.00006 0.00001 -0.00021 -0.00019 -0.00019 -0.00006 -0.00003 -0.00010 -0.00007 0.00011 0.00015 0.00015 0.00019 0.00005 0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00006 -0.00006 0.00003 0.00002 0.00007 0.00006 -0.00007 -0.00001 -0.00010 -0.00004 0.00065 0.00061 0.00069 0.00065 0.00001 -0.00001 0.00005 0.00003 0.00007 0.00009 0.00007 0.00008 -0.00002 -0.00004 -0.00009 -0.00010 0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00005 -0.00003 -0.00003 0.00016 0.00011 0.00020 0.00010 0.00004 0.00014 0.00018 0.00013 0.00022 -0.00020 -0.00020 0.00022 0.00004 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00009 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00026 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00007 0.00009 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00000 -0.00006 -0.00002 -0.00006 0.00007 0.00002 -0.00006 0.00004 -0.00007 -0.00022 -0.00004 0.00000 0.00018 0.00015 0.00011 -0.00006 0.00020 -0.00006 -0.00010 -0.00008 0.00040 0.00003 -0.00001 0.00015 0.00013 0.00016 0.00010 0.00011 0.00006 -0.00012 -0.00024 -0.00007 -0.00020 -0.00020 -0.00002 -0.00025 -0.00006 -0.00002 -0.00010 0.00004 -0.00004 0.00015 0.00002 0.00010 -0.00004 -0.00007 -0.00003 0.00005 0.00008 0.00097 0.00058 0.00085 0.00046 0.00014 0.00034 -0.00004 0.00015 -0.00016 -0.00003 -0.00008 0.00005 0.00021 0.00008 0.00017 0.00005 -0.00022 -0.00020 -0.00008 -0.00006 0.00007 0.00005 -0.00012 -0.00014 -0.00038 -0.00042 -0.00064 -0.00069 -0.00073 -0.00095 -0.00038 -0.00043 -0.00065 -0.00021 -0.00022 0.00030 0.00006 0.00008 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 -0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00025 -0.00002 -0.00002 0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00007 -0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00010 0.00010 0.00001 0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00014 -0.00010 -0.00001 -0.00008 0.00009 0.00000 -0.00007 0.00007 -0.00011 -0.00027 -0.00006 0.00002 0.00022 0.00018 0.00005 -0.00008 0.00017 -0.00004 -0.00004 -0.00005 0.00045 0.00004 -0.00022 -0.00004 -0.00006 0.00010 0.00008 0.00001 -0.00001 -0.00001 -0.00010 0.00008 0.00000 -0.00016 -0.00001 -0.00025 -0.00010 -0.00005 -0.00012 -0.00003 -0.00010 0.00018 0.00004 0.00016 0.00002 -0.00014 -0.00004 -0.00006 0.00004 0.00163 0.00119 0.00154 0.00111 0.00015 0.00033 0.00001 0.00019 -0.00009 0.00005 -0.00002 0.00013 0.00019 0.00004 0.00009 -0.00006 -0.00019 -0.00017 -0.00004 -0.00003 0.00002 0.00000 -0.00015 -0.00017 -0.00022 -0.00032 -0.00044 -0.00059 -0.00069 -0.00081 -0.00020 -0.00030 -0.00043 3.56841 2.65389 2.79942 2.37776 2.75196 2.74629 2.71639 2.70696 2.71142 2.66225 2.82612 2.64159 2.06032 2.63710 2.07249 2.68499 2.06863 2.63464 2.07233 2.06851 2.69991 2.07045 2.06985 2.86333 2.09351 2.08629 2.07958 2.07759 2.01318 2.05172 2.05196 2.17915 2.09852 2.09218 2.09245 2.09459 2.20395 1.98463 2.11287 2.08210 2.08820 2.10985 2.07089 2.10242 2.12402 2.05869 2.10047 2.11066 2.06806 2.10445 2.08737 2.10654 2.08928 2.10972 1.99561 2.17726 2.11372 2.08210 2.08737 2.08479 2.10354 2.09483 1.87429 1.90443 1.91152 1.92102 1.96421 1.88781 1.94506 1.84105 1.84469 1.93538 1.95572 1.93678 -0.05606 3.12089 3.06754 0.98572 -1.07769 0.00213 3.13465 -3.11231 0.02020 -0.02114 3.12623 3.09112 -0.04468 -0.01334 3.13426 -3.12560 0.02200 0.01445 -3.13519 -3.11806 0.01548 -0.01184 3.13660 3.12071 -0.01404 0.02456 -3.11998 -3.12212 0.01652 -0.32677 2.85176 2.82029 -0.28436 -0.00224 3.13900 3.13332 -0.00862 -0.01187 3.13310 3.13791 -0.00030 -0.00781 3.13044 3.13680 -0.00814 -0.00403 -3.13889 3.13057 -0.00428 0.01126 -3.13703 -3.12997 0.00492 1.17163 -3.06624 -0.89148 -3.04041 -0.99509 1.17966 -0.93333 1.11198 -2.99644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000015 0.005450 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 15 15 15 16 16 16 12 15 12 5 6 7 8 10 9 12 13 17 11 18 11 19 14 20 21 14 22 23 16 24 25 26 27 1.8884 1.4045 1.4812 1.2582 1.4562 1.4533 1.4375 1.4325 1.4348 1.4088 1.4956 1.3979 1.0903 1.3955 1.0967 1.4209 1.0947 1.3942 1.0966 1.0946 1.4288 1.0956 1.0953 1.5152 1.1079 1.104 1.1005 1.0994 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 5 5 6 4 4 8 4 4 9 4 4 13 5 5 11 6 6 11 5 5 14 8 8 9 2 2 3 7 7 14 10 10 13 2 2 2 16 16 24 1 1 1 15 15 26 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 7 7 8 10 10 9 12 12 13 17 17 11 18 18 11 19 19 14 20 20 9 21 21 3 6 6 14 22 22 13 23 23 16 24 25 24 25 25 15 26 27 26 27 27 115.3613 117.5564 117.5699 124.8534 120.2371 119.8742 119.8867 120.0103 126.2733 113.7156 121.0571 119.2963 119.6457 120.8845 118.6521 120.4618 121.6972 117.9601 120.3424 120.9312 118.489 120.5785 119.5969 120.6981 119.7047 120.8797 114.3321 124.7533 121.1077 119.3001 119.5922 119.4494 120.5284 120.0211 107.3952 109.1309 109.5258 110.0651 112.5285 108.1536 111.4411 105.489 105.683 110.8911 112.0571 110.9724 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 12 12 12 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 12 12 4 4 9 9 4 4 17 17 5 5 18 18 6 6 19 19 5 5 20 20 7 7 22 22 2 2 2 24 24 24 25 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 12 12 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:14,13,11,10,8,7,9,16,15,5,4,6,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s5;s8s9;s2s3s6;s7;s10s13;s2;s1s15;s7;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158940 0.000000 4.052979 2.258096 0.000000 4.792119 2.929111 3.601897 0.000000 6.141643 4.280983 4.807651 1.421925 0.000000 4.801841 2.357391 2.429422 1.433955 2.451257 0.000000 3.838620 2.880304 4.035249 1.431872 2.456159 2.518033 0.000000 7.223201 4.985610 5.105099 2.465794 1.429512 2.809333 3.766179 0.000000 6.098969 3.472584 2.991432 2.448126 2.815878 1.380850 3.772094 2.421989 0.000000 6.630790 5.251350 6.028642 2.463425 1.432474 3.763332 2.812729 2.490633 4.248295 0.000000 7.205986 4.670574 4.377730 2.834561 2.435413 2.430772 4.265797 1.373650 1.420462 3.745147 0.000000 3.819381 1.383679 1.208645 2.557045 3.834713 1.485645 3.006720 4.293004 2.442984 5.019716 3.765983 0.000000 4.582907 4.158271 5.388612 2.435482 2.816071 3.761761 1.371190 4.245539 4.883314 2.425196 5.079740 4.377614 0.000000 5.986326 5.204229 6.263886 2.825754 2.434636 4.258940 2.429455 3.741495 5.080340 1.371194 4.869815 5.232424 1.426285 0.000000 2.701793 1.458543 2.696251 4.338736 5.718787 3.722591 4.063616 6.428042 4.738046 6.630765 6.027462 2.432222 5.245193 6.438101 0.000000 1.786279 2.367967 3.913211 4.787148 6.156603 4.595872 4.048895 7.120930 5.808443 6.786311 6.977601 3.511993 4.947594 6.287139 1.516912 0.000000 2.766002 2.245017 3.568461 2.179201 3.441241 2.747363 1.093870 4.640849 4.120918 3.906574 4.904859 2.646840 2.146749 3.427953 3.174355 3.018585 0.000000 8.226045 6.048002 6.177790 3.444816 2.174620 3.899957 4.628678 1.090673 3.418182 2.703621 2.146268 5.383623 4.867965 4.069472 7.497286 8.147846 5.582448 0.000000 6.443137 3.751754 2.796676 3.443960 3.908641 2.154096 4.667881 3.400947 1.093006 5.341018 2.171690 2.637683 5.865277 6.152113 4.793632 6.056383 4.837238 4.307940 0.000000 7.716578 6.264875 6.948585 3.441545 2.174964 4.623973 3.901894 2.702426 4.867046 1.089212 4.070953 5.970002 3.421866 2.144985 7.668386 7.860059 4.995721 2.456551 5.939150 0.000000 8.194930 5.570374 5.061324 3.923772 3.431651 3.404951 5.355173 2.148766 2.166831 4.636431 1.089475 4.609746 6.146850 5.845739 6.864150 7.916575 5.974983 2.492321 2.474492 4.780646 0.000000 4.361164 4.621999 5.986288 3.430227 3.905625 4.657171 2.143395 5.335109 5.864473 3.398816 6.149165 5.034771 1.089801 2.171859 5.481274 4.879040 2.486350 5.936315 6.799821 4.306645 7.222635 0.000000 6.689924 6.192083 7.316012 3.914389 3.431075 5.347798 3.401287 4.633478 6.147072 2.145987 5.846076 6.292270 2.171593 1.088977 7.362982 7.064482 4.309330 4.779998 7.225287 2.491977 6.774020 2.474701 0.000000 3.700323 2.041960 3.284182 4.935757 6.230942 4.216840 4.808718 6.812290 5.042637 7.191130 6.315724 3.026981 5.973333 7.084717 1.105914 2.191398 4.028280 7.858371 4.976464 8.183871 7.063432 6.247974 8.012446 0.000000 2.819118 2.117383 2.239260 4.763848 6.155521 3.963933 4.592860 6.768223 4.862699 7.152409 6.234650 2.499703 5.832040 7.019747 1.110368 2.208961 3.694718 7.857446 4.754700 8.184820 7.007538 6.089611 7.972311 1.815311 0.000000 2.374751 3.341927 4.718296 5.886318 7.250303 5.638844 5.135828 8.195301 6.797177 7.863330 8.004271 4.471954 5.965740 7.319593 2.183878 1.106832 4.103301 9.223930 6.953024 8.933386 8.911287 5.795693 8.048994 2.503844 2.680672 0.000000 2.370532 2.491355 4.472431 4.508351 5.773424 4.574718 3.652342 6.824224 5.824964 6.251569 6.846566 3.788228 4.371825 5.672000 2.179670 1.110170 2.752700 7.791098 6.223039 7.301032 7.823857 4.253097 6.382395 2.630246 3.114365 1.801679 0.000000 0.7561439 0.3415798 0.2509516 -9.96508 -9.92583 -9.92338 -9.91999 -9.91566 -9.91317 -9.91137 -9.90720 -9.90673 -9.90523 -9.90076 -9.18066 -7.00621 -6.99247 -6.99229 -1.03483 -0.95273 -0.81167 -0.80634 -0.76059 -0.72617 -0.69301 -0.68191 -0.66655 -0.60535 -0.57318 -0.56377 -0.55402 -0.52087 -0.48796 -0.46544 -0.45764 -0.45189 -0.43752 -0.41513 -0.40909 -0.40317 -0.39438 -0.38878 -0.38216 -0.37507 -0.36241 -0.35814 -0.35383 -0.33505 -0.31736 -0.30323 -0.30081 -0.29357 -0.27335 -0.26530 -0.26160 -0.25626 -0.23744 -0.23025 -0.20416 -0.08319 -0.04526 -0.04337 -0.00551 0.00158 0.04665 0.06190 0.08627 0.09795 0.10540 0.11016 0.12359 0.13262 0.13486 0.13894 0.14671 0.15011 0.16112 0.16271 0.18468 0.19186 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70017 -18.80655 -18.76450 -10.03125 -9.96996 -9.96508 -9.92583 -9.92338 -9.91999 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5.622355 0.000000 7.025159 3.915655 2.413822 3.459517 3.927188 2.151534 4.707099 3.427762 1.094669 5.361789 2.188292 2.555495 5.918879 6.203913 4.853028 6.193009 4.909606 4.343321 0.000000 8.054684 6.394426 7.100880 3.486771 2.182310 4.669113 3.933054 2.686193 4.877805 1.096634 4.078169 6.067988 3.440178 2.168388 7.862738 8.340081 5.023216 2.424975 5.955553 0.000000 8.770177 5.812658 4.844780 3.977299 3.456201 3.453808 5.412146 2.169153 2.181384 4.648819 1.094611 4.613006 6.200442 5.891653 7.029100 8.200196 6.059803 2.510308 2.516291 4.776577 0.000000 4.446337 4.564995 6.428418 3.455639 3.929795 4.715261 2.157200 5.361902 5.925839 3.427111 6.205409 5.214870 1.095635 2.188106 5.623269 5.413014 2.473372 5.956979 6.850858 4.343216 7.280037 0.000000 6.893182 6.263891 7.666287 3.972843 3.457352 5.424200 3.447675 4.646596 6.202181 2.166765 5.891135 6.466630 2.192491 1.095323 7.576837 7.628494 4.340385 4.775687 7.278912 2.508446 6.810171 2.517824 0.000000 3.807521 2.120612 2.594299 4.969404 6.346190 4.096835 4.945018 6.887689 4.933322 7.397087 6.299183 2.687280 6.226554 7.355243 1.107856 2.162181 4.149411 7.971842 4.731960 8.405742 7.038632 6.522610 8.338037 0.000000 2.984034 2.122756 2.711435 4.818139 6.250674 4.114494 4.582318 6.931842 5.114618 7.206082 6.462108 2.730284 5.811488 7.031984 1.104033 2.190117 3.672071 8.021779 5.033731 8.254009 7.278650 6.004120 7.978676 1.791198 0.000000 2.426348 3.387887 4.817091 6.207800 7.639398 5.819868 5.587030 8.522244 6.959306 8.358325 8.236645 4.573116 6.544749 7.896177 2.167039 1.100464 4.546660 9.581790 6.982459 9.439430 9.117813 6.418024 8.692693 2.491461 2.569179 0.000000 2.428442 2.616612 4.575004 5.038954 6.380265 4.877899 4.383073 7.327813 6.080585 7.004148 7.208828 3.943768 5.262304 6.538880 2.180758 1.099412 3.468388 8.333776 6.303565 8.057170 8.141530 5.198860 7.317903 2.577181 3.108372 1.812676 0.000000 0.7054293 0.3159639 0.2224198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6755 LenP2D= 22376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.22D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1111.32594537295 -1111.32090007533 0.005045297624 -1111.45558884491 -0.134688769584 -1111.14412817101 0.311460673900 -1111.54174115216 -0.397612981149 -1111.56293939577 -0.021198243609 -1111.56359748919 -0.000658093415 -1111.56362815526 -0.000030666069 -1111.56363259014 -0.000004434889 -1111.56372029309 -0.000087702943 -1111.56372042186 -0.000000128776 -1111.56372047621 -0.000000054344 -1111.56372065564 -0.000000179436 -1111.56372068439 -0.000000028748 -1111.56372068605 -0.000000001655 -1111.56372068616 -0.000000000116 -1111.56372068619 -0.000000000024 -1111.56372068616 0.000000000030 -1111.56372069 18 1.107891238479e+03 -4.895914269810e+03 1.534656205857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.50063486e-02 -1.19495429e-01 1.15344692e+00 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010828948 -0.020637655 -0.030422359 -0.004680517 -0.007923724 0.014105621 0.022550241 0.038244721 -0.052522982 0.012120106 -0.003718463 -0.000303378 -0.015065908 0.000963978 0.004007918 0.006326139 -0.006316720 -0.004378544 0.014509125 0.010744403 -0.005416470 -0.009404751 -0.011567938 0.003461599 -0.005009064 0.014670145 -0.002636788 -0.006115237 0.015241221 0.000504425 0.005813456 0.014961337 -0.002301071 -0.024244835 -0.021923631 0.037060399 -0.008575724 -0.014441422 0.002703247 0.003926084 -0.016849695 0.000390448 0.006983999 0.003609039 0.004999496 0.017898717 0.007770682 0.030169178 -0.003129817 -0.001742303 -0.000286019 -0.003816143 0.000398787 0.000840211 0.002288818 -0.000277722 -0.000920102 -0.004754575 0.000674726 0.001064967 -0.002186199 0.003138421 0.000574070 0.002414823 -0.003143632 -0.000550064 -0.003446051 -0.002994017 0.001128426 0.005160797 -0.002796951 -0.000905590 0.000502211 -0.002602024 0.004097071 -0.002496986 0.001932077 -0.000953875 0.003260240 0.004586360 -0.003509834 0.052522982 0.012663756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.57970987960 -1111.57971978289 -0.000009903294 -1111.57971981123 -0.000000028338 -1111.57971985978 -0.000000048550 -1111.57971987414 -0.000000014364 -1111.57971988009 -0.000000005946 -1111.57971988020 -0.000000000114 -1111.57971988024 -0.000000000036 -1111.57971988023 0.000000000015 -1111.57971988 9 1.107056067278e+03 -4.831728662904e+03 1.503142031688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.694891 -18.814689 -18.761925 -10.034615 -9.977080 -9.971885 -9.933856 -9.931457 -9.926158 -9.920969 -9.918989 -9.916682 -9.912527 -9.911891 -9.910047 -9.902367 -9.173491 -6.999379 -6.985573 -6.985395 -1.015143 -0.934640 -0.803898 -0.782782 -0.755089 -0.721457 -0.694187 -0.679544 -0.664444 -0.605390 -0.573794 -0.562547 -0.551544 -0.521903 -0.483566 -0.463984 -0.454140 -0.448715 -0.436042 -0.415957 -0.407375 -0.395595 -0.392629 -0.381907 -0.378666 -0.377101 -0.358166 -0.355881 -0.341373 -0.336824 -0.326617 -0.303547 -0.298441 -0.290348 -0.265689 -0.263003 -0.261518 -0.258211 -0.234364 -0.230471 -0.204279 -0.098891 -0.049536 -0.046050 -0.038217 0.005064 0.043629 0.051337 0.080661 0.096097 0.104012 0.106295 0.119653 0.129178 0.130813 0.141458 0.147762 0.152334 0.161118 0.165558 0.177611 0.185070 0.190555 0.205573 0.214200 0.217504 0.231767 0.237520 0.240485 0.253829 0.260902 0.265247 0.272957 0.289860 0.291631 0.294826 0.310882 0.314221 0.324935 0.331329 0.334099 0.340703 0.347881 0.349772 0.357392 0.369717 0.381714 0.387327 0.389753 0.396454 0.400164 0.405279 0.416098 0.424472 0.426257 0.434488 0.456505 0.461831 0.471957 0.490061 0.494962 0.509266 0.529972 0.566055 0.567893 0.585947 0.598690 0.603204 0.624799 0.635014 0.645803 0.679971 0.692392 0.706359 0.718345 0.732225 0.744194 0.748733 0.765687 0.811153 0.831515 0.834241 0.852204 0.892572 0.898169 0.929091 0.945155 0.953300 0.974847 0.989907 0.995115 1.010556 1.033527 1.063383 1.081981 1.096501 1.102854 1.126163 1.160841 1.175081 1.205208 1.218666 1.233055 1.250834 1.284940 1.367842 1.435164 1.475975 1.662009 1.752344 5.900304 5.913561 5.924847 8.648470 22.253388 22.455573 22.470564 22.511933 22.571901 22.572789 22.591674 22.606005 22.667661 22.690347 22.719784 22.761642 22.783535 41.506228 41.551275 217.519900 137.017156 29.115386 29.117039 15.955933 15.958729 15.957383 15.953605 15.954139 15.953564 15.954146 15.954125 15.955158 15.954043 15.955732 15.955459 15.953514 21.398386 20.479659 20.497576 20.497847 2.471598 2.794216 1.494141 2.284041 1.534476 1.724198 2.110869 1.662107 1.677601 1.788614 1.611687 1.497933 1.499192 1.620152 1.259636 1.482504 1.247022 1.218057 1.356926 1.931280 1.280941 1.434874 1.524067 1.570863 1.491150 1.484331 1.377503 1.295792 1.480276 1.412031 1.931446 1.530701 1.084885 1.740641 2.235206 1.239415 2.334634 2.366453 2.350157 1.266625 1.291217 1.656318 1.463839 1.674842 2.435004 1.734761 1.971326 1.953075 1.331175 1.201953 1.265735 1.214700 1.296001 1.738056 1.230936 1.137832 1.295770 1.295939 2.053505 1.501642 1.552362 1.660853 1.440746 1.880298 1.212613 1.220674 1.169621 1.256127 1.213885 1.283803 1.278863 1.395189 1.404364 1.397175 1.831655 1.710724 1.526021 1.431726 1.834783 1.552052 1.949983 1.696559 1.447391 1.700864 1.585312 2.128897 1.451605 1.915857 2.145882 1.804621 2.025864 1.667901 1.918792 1.676918 2.533649 2.521101 2.047567 1.868856 1.642687 1.992466 1.989818 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22404 0.97396 1.01242 1.08260 0.92830 1.80027 1.78964 1.79740 0.22790 0.22877 0.22819 0.88735 0.75177 0.85041 0.92736 0.73061 0.87067 1.13241 0.85925 0.95041 0.90549 1.01389 1.15503 1.24687 0.22137 0.34441 0.45757 1.13253 0.85916 0.97416 0.86300 1.23835 1.10964 1.02898 0.38029 0.30877 0.36147 1.17437 0.81375 0.75077 0.50268 0.90066 0.92072 0.77210 -0.15851 -0.08363 0.18916 1.17436 0.81382 0.75511 0.44545 0.90666 0.92398 0.77480 -0.31862 -0.07003 0.19172 1.17432 0.81383 0.74798 0.48902 0.87014 0.92977 0.81044 -0.05061 -0.13579 0.22921 1.17437 0.81393 0.75412 0.57183 0.96552 0.90105 0.74892 0.18852 0.01277 0.23301 1.17441 0.81398 0.75754 0.55799 0.93626 0.92149 0.74486 0.19446 0.09530 0.23738 1.17441 0.81398 0.75630 0.57140 0.92656 0.94041 0.73415 0.09688 0.13351 0.21478 1.17438 0.81400 0.75240 0.56145 0.92658 0.92158 0.76499 0.17395 0.09812 0.24704 1.17438 0.81414 0.75276 0.53158 0.90920 0.94254 0.76555 -0.00236 0.12142 0.23358 1.17462 0.81376 0.80063 0.27433 0.90797 0.78598 0.75060 0.05980 0.09981 0.15752 1.17442 0.81410 0.75516 0.53869 0.90594 0.94478 0.75122 -0.01297 0.14238 0.23627 1.17441 0.81413 0.75449 0.53717 0.91362 0.93604 0.75698 0.04651 0.07644 0.23593 1.17441 0.81421 0.74986 0.58114 0.69150 0.92612 0.97298 0.03283 0.05139 0.18898 1.17443 0.81411 0.73131 0.78973 0.93269 0.76755 0.89788 0.20670 0.07612 0.20112 0.50924 0.18927 0.51548 0.24220 0.51053 0.21693 0.51590 0.24591 0.51530 0.24869 0.51547 0.25124 0.51587 0.25325 0.50691 0.25478 0.50831 0.23603 0.50783 0.22980 0.50706 0.21469 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O C C C C C C C C C C C C C H H H H H H H H H H H -0.055514 -0.286698 -0.256356 0.217929 0.402761 0.121688 -0.364039 -0.433659 -0.362386 -0.434486 -0.242788 0.174982 -0.249979 -0.245737 -0.183415 -0.591629 0.301494 0.242316 0.272543 0.238183 0.236017 0.233295 0.230878 0.238311 0.255665 0.262375 0.278251 0.00000 -1.08107698e-01 -6.95582782e-03 6.94896472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2748 -0.0177 1.7663 1.7876 -77.3879 -100.7598 -104.1624 -1.6194 2.5380 0.6227 16.7155 -6.6564 -10.0590 -1.6194 2.5380 0.6227 -50.9674 48.2889 15.8340 -83.8217 18.7540 34.0348 -20.8602 11.1815 20.6536 -0.4468 -3274.3534 -2010.2106 -242.0949 340.5950 251.0407 360.5573 3.6796 263.9751 -1.7854 -1045.1556 -703.0885 -421.5059 -20.7713 108.7693 111.1833 0 -1111.5797199 5.452E-9 2.83E-5 12.4275353,-4.9488961,-7.4786392,-1.2039754,1.8869048,0.4629757 C01 [X(C13H11Cl1O2)] -0.1081077 -0.0069558 0.6948965 @ 0.000034332 0.000047487 0.000015165 -0.000139280 0.000040294 -0.000004987 0.000000869 0.000015237 -0.000019027 0.000020353 0.000002662 0.000005332 -0.000026838 -0.000004097 0.000015852 0.000009672 -0.000011863 -0.000017103 -0.000013830 -0.000000161 -0.000017562 -0.000000621 -0.000008592 0.000008670 -0.000023199 0.000011095 0.000011513 0.000003562 0.000012409 -0.000004246 0.000011340 -0.000005226 -0.000004585 0.000050382 -0.000072762 0.000075679 -0.000001305 -0.000003016 -0.000011020 0.000016664 -0.000013779 0.000000162 0.000098134 0.000031195 -0.000057253 -0.000049698 -0.000049379 -0.000020667 0.000016275 -0.000002773 0.000002826 -0.000002001 -0.000002887 0.000006949 0.000005603 -0.000002028 0.000001968 -0.000000136 -0.000008745 0.000000976 -0.000007402 -0.000003295 0.000007056 0.000014296 0.000002555 0.000002324 0.000000208 -0.000000874 0.000002304 -0.000021439 -0.000003890 0.000014538 -0.000009672 0.000014505 -0.000004693 0.000000615 -0.000000230 -0.000013159 0.000013116 0.000016158 0.000002988 223.59089999999992 AuxInfo=1/0/N:14,13,11,10,8,7,9,16,15,5,4,6,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s5;s8s9;s2s3s6;s7;s10s13;s2;s1s15;s7;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246093 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:14,13,11,10,8,7,9,16,15,5,4,6,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s5;s8s9;s2s3s6;s7;s10s13;s2;s1s15;s7;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15250.inp" -scrdir="/scratch/" chk=000246093-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 000246093 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000040 0.040666 0.011766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.188672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.9508535663 190 440 190 61 61 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:14,13,11,10,8,7,9,16,15,5,4,6,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s5;s8s9;s2s3s6;s7;s10s13;s2;s1s15;s7;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.189219 0.000000 5.161602 2.317261 0.000000 5.197677 2.963226 3.768694 0.000000 6.551515 4.398699 4.922023 1.456236 0.000000 5.318996 2.437263 2.442382 1.453282 2.488124 0.000000 4.160785 2.838930 4.389163 1.437461 2.474789 2.562422 0.000000 7.695080 5.164995 5.084836 2.504706 1.432473 2.850373 3.793409 0.000000 6.676220 3.661454 2.810460 2.478856 2.832599 1.408791 3.825014 2.434107 0.000000 6.963357 5.353394 6.221844 2.502184 1.434845 3.807630 2.836501 2.481751 4.267223 0.000000 7.753165 4.881093 4.227243 2.882813 2.460000 2.471249 4.317605 1.395495 1.420868 3.763232 0.000000 4.481392 1.404494 1.258228 2.630698 3.912087 1.495566 3.160153 4.337026 2.432328 5.127285 3.774494 0.000000 4.806664 4.159053 5.782637 2.468524 2.834190 3.827146 1.397874 4.266389 4.944643 2.437984 5.133250 4.556376 0.000000 6.232598 5.267733 6.584658 2.877627 2.461503 4.328889 2.461525 3.761945 5.135176 1.394180 4.920519 5.391911 1.428753 0.000000 2.820275 1.481233 2.697995 4.433063 5.873510 3.787549 4.178715 6.593520 4.855679 6.810440 6.178773 2.439020 5.412238 6.628595 0.000000 1.888434 2.414925 4.182311 5.136755 6.560048 4.844778 4.497354 7.483516 6.053432 7.259446 7.276871 3.713725 5.476363 6.811483 1.515206 0.000000 3.094612 2.119989 4.029749 2.188319 3.467116 2.811990 1.090269 4.683938 4.206600 3.926618 4.980148 2.849785 2.156488 3.445265 3.272217 3.471462 0.000000 8.681344 6.241607 6.153714 3.489381 2.182047 3.947031 4.655545 1.096714 3.434477 2.688145 2.168401 5.433111 4.880437 4.078806 7.680315 8.531642 5.622355 0.000000 7.025159 3.915656 2.413822 3.459517 3.927188 2.151534 4.707099 3.427763 1.094670 5.361789 2.188291 2.555495 5.918880 6.203913 4.853029 6.193009 4.909606 4.343320 0.000000 8.054684 6.394427 7.100880 3.486772 2.182311 4.669114 3.933053 2.686193 4.877805 1.096635 4.078169 6.067988 3.440178 2.168389 7.862738 8.340080 5.023216 2.424975 5.955553 0.000000 8.770177 5.812658 4.844779 3.977299 3.456200 3.453808 5.412145 2.169153 2.181383 4.648818 1.094611 4.613005 6.200442 5.891653 7.029100 8.200195 6.059802 2.510308 2.516290 4.776577 0.000000 4.446336 4.564995 6.428418 3.455639 3.929794 4.715261 2.157199 5.361902 5.925838 3.427111 6.205408 5.214870 1.095634 2.188105 5.623269 5.413013 2.473372 5.956978 6.850857 4.343216 7.280036 0.000000 6.893182 6.263891 7.666287 3.972844 3.457352 5.424201 3.447674 4.646596 6.202181 2.166766 5.891135 6.466630 2.192491 1.095323 7.576837 7.628494 4.340386 4.775687 7.278912 2.508447 6.810171 2.517824 0.000000 3.807522 2.120613 2.594299 4.969403 6.346190 4.096835 4.945019 6.887690 4.933322 7.397087 6.299183 2.687281 6.226554 7.355243 1.107857 2.162182 4.149411 7.971841 4.731960 8.405742 7.038631 6.522610 8.338037 0.000000 2.984035 2.122757 2.711436 4.818139 6.250674 4.114494 4.582319 6.931842 5.114619 7.206082 6.462107 2.730284 5.811489 7.031984 1.104032 2.190117 3.672071 8.021778 5.033731 8.254010 7.278650 6.004121 7.978677 1.791198 0.000000 2.426348 3.387887 4.817091 6.207799 7.639397 5.819868 5.587030 8.522244 6.959306 8.358324 8.236644 4.573117 6.544749 7.896176 2.167039 1.100464 4.546659 9.581789 6.982459 9.439430 9.117812 6.418024 8.692692 2.491462 2.569179 0.000000 2.428442 2.616613 4.575005 5.038954 6.380265 4.877899 4.383074 7.327814 6.080586 7.004148 7.208828 3.943770 5.262304 6.538879 2.180758 1.099412 3.468388 8.333776 6.303566 8.057170 8.141530 5.198860 7.317903 2.577181 3.108372 1.812675 0.000000 C13H11ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:14,13,11,10,8,7,9,16,15,5,4,6,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s5;s8s9;s2s3s6;s7;s10s13;s2;s1s15;s7;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7054292 0.3159639 0.2224199 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= 7503 NPrTT= 38043 LenC2= 6755 LenP2D= 22376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.22D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1111.34851900697 -1111.29461752706 0.053901479906 -1111.46508614982 -0.170468622765 -1111.50750072141 -0.042414571590 -1111.57456483275 -0.067064111335 -1111.57906445299 -0.004499620237 -1111.57948077657 -0.000416323586 -1111.57962599375 -0.000145217173 -1111.57964172245 -0.000015728707 -1111.57968849707 -0.000046774622 -1111.57968794469 0.000000552383 -1111.57968873809 -0.000000793396 -1111.57968880511 -0.000000067022 -1111.57968882474 -0.000000019635 -1111.57968882669 -0.000000001941 -1111.57968882678 -0.000000000093 -1111.57968882683 -0.000000000049 -1111.57968882682 0.000000000005 -1111.57968883 18 1.107056257056e+03 -4.831728991160e+03 1.503142191711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121552. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 5.78D+02 1.55D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.40D+02 2.08D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 7.80D-01 1.08D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 3.00D-04 1.57D-03. 62 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 7.32D-08 2.01D-05. 14 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 7.60D-12 3.56D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.76D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.827 2.498 205.141 2.238 -2.157 73.491 370.808 1.478 459.138 11.638 -0.143 117.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1485.100S 2018-01-31T11:27:49.000+01:00 -100.69488 -18.81469 -18.76192 -10.03461 -9.97708 -9.97189 -9.93385 -9.93146 -9.92616 -9.92096 -9.91899 -9.91668 -9.91252 -9.91189 -9.91005 -9.90237 -9.17349 -6.99938 -6.98557 -6.98539 -1.01514 -0.93464 -0.80389 -0.78278 -0.75509 -0.72146 -0.69419 -0.67954 -0.66444 -0.60539 -0.57379 -0.56255 -0.55154 -0.52190 -0.48356 -0.46398 -0.45414 -0.44871 -0.43604 -0.41596 -0.40738 -0.39560 -0.39263 -0.38191 -0.37867 -0.37710 -0.35817 -0.35588 -0.34137 -0.33682 -0.32662 -0.30354 -0.29844 -0.29035 -0.26569 -0.26300 -0.26151 -0.25821 -0.23436 -0.23047 -0.20428 -0.09889 -0.04954 -0.04605 -0.03822 0.00506 0.04363 0.05133 0.08067 0.09611 0.10402 0.10630 0.11965 0.12917 0.13081 0.14146 0.14777 0.15234 0.16111 0.16556 0.17761 0.18507 0.19057 0.20556 0.21422 0.21751 0.23175 0.23751 0.24054 0.25383 0.26090 0.26524 0.27299 0.28989 0.29165 0.29483 0.31091 0.31422 0.32494 0.33134 0.33412 0.34072 0.34786 0.34977 0.35740 0.36972 0.38171 0.38731 0.38975 0.39645 0.40021 0.40524 0.41610 0.42447 0.42625 0.43450 0.45653 0.46184 0.47195 0.49007 0.49502 0.50927 0.52998 0.56608 0.56793 0.58596 0.59868 0.60325 0.62481 0.63503 0.64582 0.67996 0.69237 0.70638 0.71835 0.73220 0.74419 0.74875 0.76568 0.81113 0.83152 0.83426 0.85222 0.89257 0.89817 0.92908 0.94515 0.95330 0.97484 0.98988 0.99513 1.01056 1.03352 1.06339 1.08197 1.09649 1.10286 1.12617 1.16083 1.17508 1.20525 1.21869 1.23305 1.25090 1.28493 1.36783 1.43516 1.47595 1.66201 1.75236 5.90027 5.91359 5.92479 8.64849 22.25339 22.45557 22.47057 22.51194 22.57190 22.57279 22.59168 22.60601 22.66767 22.69035 22.71979 22.76164 22.78354 41.50623 41.55128 217.51991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O C C C C C C C C C C C C C H H H H H H H H H H H -0.055577 -0.286751 -0.256395 0.217858 0.402713 0.121815 -0.364084 -0.433651 -0.362525 -0.434425 -0.242779 0.175073 -0.249914 -0.245763 -0.183379 -0.591564 0.301501 0.242332 0.272594 0.238192 0.236001 0.233265 0.230899 0.238313 0.255650 0.262365 0.278237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C C C C C C C C C C -0.055577 -0.286751 -0.256395 0.217858 0.402713 0.121815 -0.062583 -0.191319 -0.089931 -0.196233 -0.006778 0.175073 -0.016650 -0.014864 0.310584 -0.050963 0.00000 1.82967788e-01 1.01778656e-01 6.71346214e-01 1.95826736e+02 2.49777729e+00 2.05140503e+02 2.23770116e+00 -2.15693747e+00 7.34909817e+01 -3.9167 0.0012 0.0015 0.0030 5.8319 11.1793 29.4457 44.9554 48.8586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2416 44.9064 48.7497 79.0154 127.2829 142.6134 180.9257 228.2172 247.5009 265.3737 319.1046 350.8108 405.0279 418.9853 457.5414 472.9321 512.3831 524.5573 551.5522 608.3344 625.6116 648.5171 716.0594 753.6319 758.0402 787.8825 789.7616 808.8282 830.6994 863.0679 893.7313 939.2509 951.3849 976.5327 979.5591 998.6348 1000.0337 1007.5151 1030.2880 1067.5447 1080.6284 1118.1891 1153.6436 1171.2204 1178.8331 1194.5872 1217.5026 1234.4745 1238.2564 1285.6738 1299.4536 1360.1045 1372.0037 1402.8778 1408.9407 1439.5887 1440.3832 1451.0169 1455.8019 1517.9866 1576.4163 1589.5365 1602.7695 1630.2167 2999.8176 3064.1814 3077.7034 3122.8015 3126.6102 3138.4875 3149.1888 3150.0857 3159.9372 3168.5101 3202.3401 6.4016 8.0759 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