Gaussian 09 GINC-KIMIK2021 CBGUSER 000251974 EM64L-G09RevD.01 8-Feb-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 221.5981999999999 0 1 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31184.inp" -scrdir="/scratch/" chk=000251974.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 000251974 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 16 15 8 13 23 24 5 6 9 7 11 8 10 8 12 14 17 13 18 15 19 16 20 14 21 16 22 1.7279 1.2026 1.4062 1.0085 1.0082 1.472 1.43 1.385 1.433 1.3844 1.5171 1.3712 1.4994 1.3814 1.4044 1.0894 1.4304 1.0887 1.4084 1.0875 1.4106 1.0917 1.4073 1.0875 1.3904 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 3 3 10 9 9 13 1 1 11 12 12 15 3 3 3 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 16 16 16 23 24 24 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 17 17 13 18 18 15 19 19 16 20 20 10 14 14 13 21 21 11 16 16 15 22 22 117.6769 117.6742 113.349 108.5529 131.3772 120.0699 108.6766 130.8274 120.496 108.9562 122.0512 128.9925 109.2692 121.3892 129.3416 127.2743 128.1805 104.5449 119.0056 121.0732 119.9211 117.6023 121.2466 121.1472 116.9082 122.0898 121.002 118.5752 120.9404 120.4844 119.0024 120.2655 120.622 120.6469 119.1661 120.1816 117.8403 118.6997 123.4599 119.1714 120.041 120.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 23 23 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 3 3 10 10 1 1 11 11 3 3 3 3 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 10 14 10 14 7 11 7 11 8 10 8 10 14 17 14 17 8 12 8 12 15 19 15 19 2 7 2 7 13 18 13 18 2 6 2 6 16 20 16 20 13 21 13 21 3 14 3 14 1 16 1 16 15 22 15 22 9 21 9 21 12 22 12 22 -21.6103 162.1819 -162.9087 20.8835 0.0611 -179.9196 179.9902 0.0096 -0.1496 179.9668 179.9118 0.0283 179.8426 -0.0476 -0.2351 179.8747 0.0533 -179.9478 -179.9637 0.0352 179.9676 0.0213 -0.0111 -179.9574 -179.6523 0.1761 0.2207 -179.9509 -0.0795 -179.3728 -179.9378 0.7689 179.6879 -0.1384 -0.3109 179.8628 -0.0407 179.9557 179.958 -0.0456 0.5015 179.6593 -179.607 -0.4492 -175.8498 0.344 3.4442 179.6381 179.9799 -0.0058 -0.0732 179.9412 0.0235 -179.9989 -179.973 0.0047 175.5825 -3.5667 -0.5633 -179.7124 -179.9858 0.0367 -0.0003 -179.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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= 6786 NPrTT= 34812 LenC2= 6066 LenP2D= 20640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.00871 0.01469 0.01608 0.01609 0.01680 0.01729 0.01788 0.01838 0.01940 0.02012 0.02038 0.02088 0.02098 0.02100 0.02139 0.02171 0.02186 0.02197 0.02203 0.04482 0.15035 0.15996 0.16000 0.16000 0.16001 0.16008 0.16026 0.16089 0.19525 0.22469 0.22522 0.23637 0.24352 0.24711 0.24904 0.25000 0.25001 0.25003 0.25072 0.27341 0.30868 0.31973 0.34623 0.34833 0.34881 0.34914 0.35003 0.35111 0.35337 0.36228 0.38696 0.39801 0.41494 0.42899 0.43739 0.43992 0.44928 0.46217 0.46243 0.46974 0.47482 0.47634 0.49102 0.53760 0.94033 RFO step: Lambda=-2.14964473D-07. 1 2 0.00031345 0.00000020 0.00002736 0.00002736 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D63 D64 3.44750 2.38614 2.63139 1.92009 1.92002 2.80007 2.69781 2.65779 2.70516 2.65881 2.85140 2.63794 2.83781 2.65006 2.67216 2.07056 2.70606 2.07161 2.67485 2.06637 2.68091 2.06880 2.70039 2.07263 2.66628 2.06542 2.10883 2.11220 2.06216 1.89209 2.31264 2.07846 1.89603 2.29195 2.09521 1.90215 2.13818 2.24286 1.90028 2.12440 2.25851 2.22179 2.22717 1.83423 2.08310 2.11771 2.08238 2.06948 2.09766 2.11604 2.04513 2.13607 2.10199 2.07503 2.10076 2.10740 2.09930 2.10603 2.07785 2.11930 2.08656 2.07733 2.06038 2.06510 2.15770 2.06891 2.11643 2.09784 -0.00101 -3.14118 3.14110 0.00093 -0.00019 -3.14148 3.14145 0.00016 0.00008 -3.14140 -3.14155 0.00016 3.14142 -0.00016 -0.00013 3.14148 0.00022 -3.14150 3.14155 -0.00017 3.14143 -0.00012 0.00017 -3.14138 3.14147 0.00005 -0.00025 3.14152 0.00004 -3.14152 -3.14141 0.00022 -3.14159 -0.00017 0.00015 3.14157 0.00006 -3.14150 3.14149 -0.00007 -0.00010 3.14152 3.14148 -0.00009 -3.14045 -0.00026 0.00111 3.14130 3.14158 -0.00007 -0.00005 3.14148 0.00004 3.14154 -3.14158 -0.00007 3.14048 -0.00114 0.00029 -3.14133 3.14150 -0.00001 -0.00003 -3.14154 -0.00012 0.00000 -0.00015 -0.00008 -0.00008 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00005 0.00004 0.00005 0.00005 0.00002 0.00001 0.00005 0.00000 0.00004 0.00002 -0.00003 0.00000 0.00004 0.00000 0.00007 0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00005 -0.00008 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00019 0.00021 0.00007 0.00006 -0.00002 0.00005 -0.00006 0.00006 -0.00006 0.00014 -0.00008 0.00004 -0.00007 0.00001 0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00005 -0.00002 -0.00006 0.00000 -0.00010 -0.00014 -0.00030 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00003 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00041 0.00003 -0.00004 -0.00042 0.00005 -0.00006 0.00015 0.00004 -0.00002 -0.00006 -0.00010 -0.00014 0.00002 0.00002 0.00012 0.00012 -0.00007 -0.00003 0.00003 0.00007 0.00006 0.00005 -0.00006 -0.00007 0.00008 -0.00002 0.00013 0.00003 0.00002 -0.00008 -0.00004 -0.00014 -0.00005 0.00006 -0.00009 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00016 0.00002 0.00016 -0.00025 0.00012 -0.00015 0.00022 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00023 0.00009 -0.00014 -0.00029 0.00004 0.00000 0.00002 -0.00001 -0.00032 0.00003 -0.00048 -0.00022 -0.00022 0.00006 -0.00010 0.00011 -0.00013 0.00000 0.00011 0.00012 0.00016 0.00012 0.00005 0.00001 0.00008 0.00002 0.00008 0.00008 -0.00005 -0.00001 0.00008 0.00001 0.00019 0.00005 -0.00023 -0.00010 0.00032 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00002 0.00015 -0.00017 0.00024 0.00000 -0.00024 0.00001 0.00019 -0.00019 -0.00005 0.00008 -0.00002 -0.00004 -0.00004 0.00008 0.00010 0.00024 -0.00035 0.00016 -0.00013 -0.00003 0.00105 -0.00048 0.00049 -0.00104 0.00022 -0.00003 0.00016 -0.00009 -0.00016 -0.00019 -0.00011 -0.00014 0.00017 0.00012 0.00011 0.00006 -0.00019 -0.00009 0.00002 0.00013 0.00015 0.00010 -0.00013 -0.00018 0.00000 0.00004 0.00004 0.00008 -0.00010 -0.00012 -0.00014 -0.00016 0.00014 0.00010 0.00002 -0.00002 -0.00006 -0.00007 0.00008 0.00006 0.00016 0.00004 0.00020 0.00009 -0.00115 0.00036 -0.00113 0.00038 0.00000 0.00005 0.00005 0.00010 -0.00002 0.00005 0.00000 0.00007 0.00112 0.00123 -0.00040 -0.00028 0.00007 0.00001 0.00002 -0.00005 -0.00058 -0.00017 -0.00027 -0.00015 -0.00015 0.00004 -0.00005 0.00004 -0.00006 -0.00005 0.00025 0.00004 0.00021 0.00005 0.00006 0.00002 0.00013 0.00000 0.00013 0.00006 -0.00004 0.00000 0.00003 0.00000 0.00013 0.00005 -0.00015 -0.00006 0.00021 0.00002 -0.00006 0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00004 0.00008 -0.00012 0.00003 0.00001 -0.00004 0.00003 0.00017 -0.00019 0.00024 -0.00005 -0.00020 0.00000 0.00018 -0.00018 -0.00009 0.00010 -0.00002 -0.00004 -0.00005 0.00009 0.00011 0.00025 -0.00036 0.00018 -0.00019 0.00000 0.00146 -0.00045 0.00045 -0.00146 0.00027 -0.00009 0.00031 -0.00005 -0.00017 -0.00025 -0.00020 -0.00029 0.00019 0.00014 0.00024 0.00019 -0.00026 -0.00011 0.00005 0.00020 0.00020 0.00015 -0.00019 -0.00024 0.00008 0.00001 0.00017 0.00010 -0.00008 -0.00019 -0.00018 -0.00029 0.00009 0.00015 -0.00007 -0.00001 -0.00009 -0.00011 0.00010 0.00007 0.00017 0.00020 0.00022 0.00025 -0.00140 0.00048 -0.00128 0.00060 0.00001 0.00008 0.00006 0.00013 -0.00004 0.00006 -0.00001 0.00009 0.00135 0.00132 -0.00054 -0.00057 0.00011 0.00001 0.00004 -0.00006 3.44692 2.38598 2.63112 1.91994 1.91986 2.80011 2.69776 2.65783 2.70510 2.65876 2.85165 2.63798 2.83802 2.65012 2.67222 2.07057 2.70619 2.07161 2.67498 2.06643 2.68087 2.06880 2.70042 2.07262 2.66641 2.06547 2.10868 2.11215 2.06236 1.89211 2.31259 2.07849 1.89607 2.29194 2.09518 1.90218 2.13814 2.24286 1.90031 2.12436 2.25851 2.22183 2.22725 1.83411 2.08313 2.11772 2.08234 2.06951 2.09783 2.11584 2.04537 2.13602 2.10180 2.07503 2.10094 2.10721 2.09921 2.10613 2.07784 2.11926 2.08651 2.07742 2.06049 2.06536 2.15733 2.06909 2.11625 2.09785 0.00045 3.14155 3.14155 -0.00053 0.00008 -3.14157 -3.14143 0.00010 -0.00010 3.14153 3.14143 -0.00013 -3.14157 -0.00001 0.00011 -3.14152 -0.00004 3.14157 -3.14158 0.00003 -3.14155 0.00003 -0.00002 3.14156 3.14155 0.00007 -0.00008 -3.14156 -0.00004 3.14147 -3.14159 -0.00008 -3.14150 -0.00002 0.00007 3.14155 -0.00002 3.14157 -3.14159 0.00000 0.00007 -3.14146 -3.14149 0.00017 3.14134 0.00022 -0.00017 -3.14129 3.14159 0.00001 0.00000 -3.14158 0.00000 -3.14158 -3.14159 0.00002 -3.14136 0.00018 -0.00024 3.14129 -3.14157 0.00000 0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000028 0.001593 0.000313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.116267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 16 15 8 13 23 24 5 6 9 7 11 8 10 8 12 14 17 13 18 15 19 16 20 14 21 16 22 1.8243 1.2627 1.3925 1.0161 1.016 1.4817 1.4276 1.4064 1.4315 1.407 1.5089 1.3959 1.5017 1.4024 1.414 1.0957 1.432 1.0963 1.4155 1.0935 1.4187 1.0948 1.429 1.0968 1.4109 1.093 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 13 13 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 3 3 10 9 9 13 1 1 11 12 12 15 3 3 3 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 16 16 16 23 24 24 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 17 17 13 18 18 15 19 19 16 20 20 10 14 14 13 21 21 11 16 16 15 22 22 120.8268 121.0203 118.1529 108.4086 132.5046 119.0868 108.6342 131.3189 120.0469 108.9853 122.5085 128.5062 108.8783 121.7189 129.4028 127.2989 127.6075 105.0935 119.3529 121.3356 119.3115 118.5727 120.1871 121.2401 117.1771 122.3876 120.4353 118.8903 120.3647 120.745 120.2809 120.6669 119.0522 121.427 119.551 119.0221 118.0513 118.3218 123.6269 118.5398 121.2626 120.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 D62 D63 23 23 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 3 3 10 10 1 1 11 3 3 3 3 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 10 14 10 14 7 11 7 11 8 10 8 10 14 17 14 17 8 12 8 12 15 19 15 19 2 7 2 7 13 18 13 18 2 6 2 6 16 20 16 20 13 21 13 21 3 14 3 14 1 16 1 16 15 22 15 22 9 21 9 21 12 22 12 -0.058 180.0238 179.9715 0.0533 -0.0107 -179.9935 -180.0082 0.0089 0.0044 180.0111 180.0023 0.0091 -180.01 -0.009 -0.0073 -180.0063 0.0127 180.0051 -180.0022 -0.0098 -180.0092 -0.0068 0.0096 180.012 179.9932 0.0031 -0.0141 -180.0042 0.0022 180.0042 -179.9896 0.0124 -179.9998 -0.0098 0.0086 179.9986 0.0036 180.0051 -180.0057 -0.0042 -0.0056 -180.0039 -180.0066 -0.0049 180.0655 -0.0149 0.0635 -180.0169 179.9993 -0.004 -0.003 -180.0063 0.0022 -180.0028 -179.9993 -0.0043 -180.0639 -0.0656 0.0169 180.0152 -180.0052 -0.0003 -0.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874747 0.000000 9.448845 5.495187 0.000000 5.286914 3.560567 4.197776 0.000000 3.963285 3.557442 5.644613 1.471979 0.000000 6.314089 2.440877 3.676853 1.430048 2.356118 0.000000 4.476994 2.433806 6.050782 2.360312 1.432982 2.385869 0.000000 5.957169 1.202580 5.045500 2.399238 2.391566 1.517149 1.499359 0.000000 5.888993 4.816130 3.725761 1.385025 2.603895 2.438887 3.721096 3.712578 0.000000 7.626355 3.110174 2.444171 2.450817 3.665797 1.371221 3.732805 2.607676 2.851931 0.000000 2.691162 4.815203 6.762605 2.597697 1.384438 3.714398 2.446150 3.704308 3.292631 4.976724 0.000000 4.000395 3.120903 7.420317 3.675422 2.454365 3.745938 1.381433 2.604334 4.988341 5.066799 2.855105 0.000000 8.053386 4.513840 1.406215 2.793417 4.242995 2.396633 4.721046 3.862429 2.442938 1.430401 5.364382 6.100536 0.000000 7.291869 5.196002 2.439831 2.403573 3.831151 2.782585 4.710207 4.280634 1.404439 2.465216 4.674681 6.061134 1.407304 0.000000 1.727910 5.154308 8.007209 3.810657 2.380164 4.679235 2.749123 4.231308 4.671388 6.024527 1.408417 2.415626 6.603412 6.031577 0.000000 2.688202 4.506472 8.315913 4.251994 2.802569 4.724815 2.400509 3.846075 5.381022 6.093024 2.465024 1.410642 6.937902 6.633315 1.390423 0.000000 5.482569 5.717071 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4.334240 2.509875 8.617538 0.000000 10.049615 5.411298 1.008547 4.764405 6.150186 3.977272 6.351506 5.174067 4.508917 2.623123 7.360483 7.683718 2.076561 3.319498 8.529664 8.697806 5.453182 2.459101 7.548467 8.072105 3.648371 9.732729 0.000000 9.888610 6.420597 1.008232 4.758298 6.228892 4.462114 6.790641 5.895090 4.025426 3.330523 7.234125 8.170557 2.076279 2.631071 8.543227 8.973798 4.734679 3.666569 7.175272 8.748428 2.454575 10.052521 1.685145 0.000000 1.0783086 0.2658034 0.2132696 -9.96492 -9.92970 -9.92198 -9.92093 -9.91891 -9.91792 -9.91666 -9.91540 -9.91489 -9.91478 -9.91274 -9.19320 -7.01841 -7.00530 -7.00444 -0.98749 -0.86045 -0.83914 -0.81076 -0.77274 -0.72476 -0.70763 -0.68895 -0.65727 -0.60973 -0.58677 -0.55168 -0.53934 -0.52021 -0.48542 -0.47760 -0.46459 -0.43716 -0.42175 -0.41600 -0.40628 -0.40183 -0.39761 -0.39097 -0.37804 -0.36092 -0.35617 -0.34979 -0.34509 -0.32289 -0.31770 -0.31200 -0.28679 -0.27618 -0.24614 -0.24519 -0.22720 -0.20906 -0.18262 -0.11146 -0.06772 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217.77765 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71207 -18.76258 -14.02044 -9.98984 -9.97109 -9.96492 -9.92970 -9.92198 -9.92093 -9.91891 -9.91792 -9.91666 -9.91540 -9.91489 -9.91478 -9.91274 -9.19320 -7.01841 -7.00530 -7.00444 -0.98749 -0.86045 -0.83914 -0.81076 -0.77274 -0.72476 -0.70763 -0.68895 -0.65727 -0.60973 -0.58677 -0.55168 -0.53934 -0.52021 -0.48542 -0.47760 -0.46459 -0.43716 -0.42175 -0.41600 -0.40628 -0.40183 -0.39761 -0.39097 -0.37804 -0.36092 -0.35617 -0.34979 -0.34509 -0.32289 -0.31770 -0.31200 -0.28679 -0.27618 -0.24614 -0.24519 -0.22720 -0.20906 -0.18262 -0.11146 -0.06772 -0.03849 -0.00551 0.01577 0.01771 0.05102 0.08849 0.09725 0.10532 0.10967 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-0.01192 -0.00800 0.01074 -0.00855 0.01962 -0.02767 -0.00055 -0.00610 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 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 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 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 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 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 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 0.74381 1.22405 0.97440 1.00983 1.08784 0.92588 1.79138 1.79555 1.80202 0.22770 0.22740 0.22764 0.78485 0.83736 0.91128 0.69380 0.78388 0.96030 1.13244 0.85920 0.97542 0.83595 1.33993 1.10797 0.95941 0.38271 0.18944 0.33353 1.15913 0.83124 0.82354 0.77607 0.94694 0.98573 1.20115 0.18771 0.17792 0.55612 1.17425 0.81376 0.74901 0.42866 0.90464 0.92980 0.80814 -0.11904 -0.18063 0.22233 1.17434 0.81368 0.75785 0.43258 0.92784 0.93083 0.75461 -0.11551 -0.22171 0.21307 1.17432 0.81367 0.75152 0.46362 0.93538 0.90996 0.77623 -0.08234 -0.19696 0.22950 1.17428 0.81373 0.74934 0.45441 0.92540 0.90972 0.80057 -0.02132 -0.25509 0.23832 1.17453 0.81361 0.79208 0.30431 0.93471 0.88753 0.69055 0.42328 0.11373 0.16424 1.17434 0.81400 0.75078 0.54255 0.92680 0.94987 0.75814 0.08343 0.14240 0.23529 1.17427 0.81397 0.74421 0.59516 0.93918 0.92912 0.78462 0.19277 0.20061 0.23164 1.17428 0.81397 0.74542 0.54081 0.90394 0.95540 0.79414 0.00985 0.21947 0.22752 1.17436 0.81396 0.75440 0.57002 0.92837 0.96202 0.73399 0.05227 0.21165 0.21384 1.17443 0.81405 0.76952 0.31734 0.83008 0.95191 0.77812 -0.06177 -0.21598 0.18736 1.17430 0.81411 0.74647 0.52936 0.92383 0.91613 0.80453 0.14767 0.10613 0.26004 1.17442 0.81390 0.75841 0.60539 0.85972 0.90434 0.81978 -0.02165 -0.02059 0.25035 1.17433 0.81408 0.74985 0.51215 0.94985 0.89817 0.78879 0.16694 -0.05264 0.23328 0.51888 0.23501 0.51464 0.20853 0.51484 0.21462 0.51387 0.20621 0.51807 0.24889 0.51345 0.22594 0.50312 0.19740 0.50392 0.20145 3.6293 2.5320 0.8920 4.5143 -74.7709 -99.2106 -103.1220 8.8852 5.0427 0.3093 17.5969 -6.8427 -10.7542 8.8852 5.0427 0.3093 229.0520 8.9832 3.3883 35.4800 -32.6377 28.1127 21.7693 -18.1523 1.0817 1.9073 -4005.5105 -1352.4216 -111.7741 307.6361 161.2866 212.9976 -0.1434 19.4264 0.2231 -909.0684 -883.1260 -243.2906 9.7518 7.1192 38.7468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034694 0.000000 9.624431 5.527198 0.000000 5.416596 3.611457 4.240978 0.000000 4.085630 3.609408 5.695298 1.481733 0.000000 6.440593 2.486010 3.707708 1.427620 2.360012 0.000000 4.594635 2.482703 6.088713 2.366485 1.431509 2.389969 0.000000 6.077101 1.262693 5.061268 2.390910 2.386514 1.508894 1.501706 0.000000 6.046435 4.875030 3.749023 1.406441 2.643800 2.443022 3.751884 3.718233 0.000000 7.780531 3.144392 2.449587 2.475636 3.697636 1.395937 3.759092 2.616905 2.862019 0.000000 2.785765 4.882888 6.843976 2.632124 1.406983 3.742002 2.458817 3.719911 3.361013 5.033840 0.000000 4.106445 3.163530 7.476491 3.704815 2.475216 3.769467 1.402354 2.625884 5.045434 5.109836 2.873397 0.000000 8.240259 4.556458 1.392474 2.848561 4.305161 2.431321 4.768323 3.881690 2.479656 1.431984 5.457073 6.167388 0.000000 7.458481 5.243609 2.451688 2.434614 3.875502 2.793644 4.742707 4.286380 1.414046 2.465754 4.750209 6.118043 1.428983 0.000000 1.824340 5.219332 8.089003 3.849474 2.408818 4.711013 2.770330 4.254900 4.744738 6.083749 1.415470 2.432294 6.696625 6.110486 0.000000 2.785913 4.560679 8.395411 4.298738 2.840491 4.761849 2.429326 3.875519 5.461320 6.153313 2.491236 1.418678 7.029261 6.715035 1.410936 0.000000 5.653924 5.792399 4.621737 2.186649 2.981497 3.449314 4.307250 4.577361 1.095691 3.957533 3.225728 5.455943 3.463459 2.171881 4.638128 5.598063 0.000000 8.590270 2.960493 2.715650 3.463664 4.521165 2.165491 4.280128 2.896000 3.958070 1.096250 5.907492 5.519076 2.209216 3.469980 6.832004 6.709051 5.053666 0.000000 2.904970 5.801068 6.943474 2.977046 2.196240 4.301637 3.466652 4.582387 3.235984 5.451989 1.093475 3.966463 5.599884 4.644371 2.183426 3.471442 2.749273 6.427112 0.000000 4.976472 2.997152 7.966726 4.535793 3.465656 4.303239 2.171919 2.916985 5.923678 5.530729 3.968069 1.094760 6.734068 6.876546 3.433584 2.190686 6.434500 5.738827 5.061208 0.000000 8.097720 6.333966 2.681951 3.427129 4.800178 3.890400 5.777766 5.381856 2.175380 3.456122 5.501384 7.131873 2.183040 1.096787 6.902043 7.631264 2.491383 4.376261 5.207938 7.930255 0.000000 2.902530 5.323998 9.463921 5.390927 3.933038 5.803109 3.430514 4.803476 6.547615 7.185672 3.469979 2.194678 8.105162 7.807926 2.176383 1.092972 6.645012 7.681566 4.355547 2.545558 8.719711 0.000000 10.262927 5.451623 1.016065 4.846555 6.236331 4.043413 6.419245 5.217503 4.576748 2.660249 7.478606 7.765174 2.102720 3.375958 8.645048 8.804883 5.520574 2.495065 7.689449 8.127881 3.695272 9.844151 0.000000 10.099430 6.498197 1.016029 4.837852 6.318591 4.531663 6.870350 5.952485 4.076332 3.376482 7.352932 8.270635 2.104639 2.669097 8.665153 9.097063 4.774319 3.729014 7.311615 8.830143 2.465279 10.180328 1.743240 0.000000 1.0614552 0.2566469 0.2066753 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= 177 177 177 177 177 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= 6786 NPrTT= 34812 LenC2= 6045 LenP2D= 20512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.11D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.05226264930 -1089.08243735727 -0.030174707973 -1089.24162235214 -0.159184994867 -1089.24130373527 0.000318616867 -1089.31482977904 -0.073526043770 -1089.31853991588 -0.003710136834 -1089.31920092544 -0.000661009567 -1089.31936818326 -0.000167257811 -1089.31937546903 -0.000007285773 -1089.31940716285 -0.000031693823 -1089.31940690866 0.000000254191 -1089.31940732445 -0.000000415792 -1089.31940744413 -0.000000119674 -1089.31940747878 -0.000000034656 -1089.31940747971 -0.000000000925 -1089.31940747975 -0.000000000037 -1089.31940747977 -0.000000000018 -1089.31940747980 -0.000000000038 -1089.31940748 18 1.085769219283e+03 -4.679783881168e+03 1.444129294254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42789386e+00 9.96164321e-01 3.50952833e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034622013 0.027506136 0.000178830 0.014212987 -0.087812721 0.000181811 -0.008210864 0.000777115 0.006820144 -0.006625786 -0.013625171 -0.000205275 0.010264677 -0.011910166 -0.000096523 -0.019982788 0.003694763 0.000776041 0.010890861 0.008192327 -0.000124878 -0.010118104 0.083085062 -0.000085607 0.000448754 0.009539238 0.000703535 0.013911964 0.004095463 -0.000076582 -0.001997552 0.004310622 -0.000027790 -0.008744297 -0.008480548 0.000060432 0.016487041 -0.010243458 -0.005128106 -0.002180033 0.005872678 -0.000042697 0.019597780 -0.006481060 -0.000065869 -0.004639803 -0.014910252 -0.000018394 -0.001181849 0.004150451 0.000136600 0.002363595 -0.004357148 -0.000183968 -0.000755487 0.004359590 0.000029963 0.000040813 -0.002261695 0.000007725 0.004645280 0.004046630 -0.000254916 -0.003177061 0.000670655 0.000022566 0.003920597 -0.011144021 -0.001271779 0.005451290 0.010925510 -0.001335265 0.087812721 0.016690951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.33319236732 -1089.33320737971 -0.000015012397 -1089.33319751893 0.000009860788 -1089.33321206713 -0.000014548204 -1089.33321252430 -0.000000457172 -1089.33321254470 -0.000000020399 -1089.33321255579 -0.000000011092 -1089.33321255591 -0.000000000121 -1089.33321255593 -0.000000000016 -1089.33321255595 -0.000000000018 -1089.33321255596 -0.000000000014 -1089.33321256 11 1.084943756648e+03 -4.651111787849e+03 1.430332199004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 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 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 0.74383 1.22402 0.97467 1.01021 1.08888 0.92896 1.79016 1.79514 1.80220 0.22825 0.22785 0.22791 0.76352 0.82687 0.91024 0.71955 0.81516 0.97734 1.13255 0.85912 0.97933 0.86209 1.33895 1.06803 0.95269 0.40119 0.21621 0.34791 1.15903 0.83141 0.81118 0.75853 0.94958 0.98491 1.22083 0.19030 0.22896 0.56134 1.17427 0.81379 0.74704 0.44907 0.89668 0.92416 0.80907 -0.12702 -0.17957 0.22544 1.17437 0.81371 0.75625 0.45514 0.91880 0.92566 0.75410 -0.11128 -0.21900 0.21604 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0.49452 0.19357 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 O N C C C C C C C C C C C C C H H H H H H H H -0.054750 -0.158057 -0.696064 0.267066 0.316207 0.241474 0.220391 -0.313648 -0.371077 -0.627714 -0.378612 -0.407962 0.544172 -0.435974 -0.089339 -0.237324 0.242610 0.273960 0.269606 0.281564 0.223077 0.261261 0.317229 0.311904 0.00000 1.79270333e+00 1.03850509e+00 1.14233168e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5566 2.6396 0.0029 5.2659 -72.0228 -100.2249 -103.8105 10.2830 0.0229 0.0080 19.9966 -8.2055 -11.7911 10.2830 0.0229 0.0080 273.3288 10.5587 0.1328 39.1198 -36.0594 0.1972 24.2622 -18.5020 0.0405 -0.0268 -4031.0796 -1386.0411 -112.2969 354.1501 -1.5904 232.6648 0.3427 -2.5901 0.2614 -936.7610 -915.5154 -249.4410 0.2518 -0.7157 43.8904 0 -1089.3332126 3.057E-9 5.971E-5 14.8669893,-6.1005978,-8.7663915,7.6451921,0.0169985,0.0059756 C01 [X(C13H8Cl1N1O1)] 1.7927033 1.0385051 0.0011423 @ 0.000100839 -0.000064505 0.000000749 -0.000002124 0.000001097 0.000008443 -0.000011240 -0.000001643 0.000055321 0.000024906 -0.000049927 0.000008120 -0.000015483 -0.000008163 -0.000037305 -0.000036890 0.000075005 0.000029936 -0.000006554 0.000091349 0.000029649 0.000018500 -0.000082067 -0.000030810 -0.000004408 0.000020568 0.000015156 -0.000018153 -0.000046955 0.000027901 0.000071456 -0.000097763 0.000004788 -0.000042252 -0.000017735 0.000001963 0.000212728 -0.000004085 -0.000145884 0.000000039 0.000026721 0.000035213 -0.000215280 0.000203771 -0.000002506 0.000092796 -0.000075941 -0.000004803 0.000004615 0.000008251 -0.000000673 0.000019812 0.000005825 -0.000001282 -0.000008140 0.000026500 0.000003749 -0.000029571 0.000004884 -0.000001605 -0.000005282 0.000004835 -0.000003974 -0.000014186 -0.000012667 0.000002480 -0.000068468 0.000048864 0.000002700 -0.000067659 -0.000056219 0.000002672 221.5981999999999 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000251974 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31663.inp" -scrdir="/scratch/" chk=000251974-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 000251974 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000265 0.000071 0.006625 0.002275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.625730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.5026108226 184 428 184 59 59 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 0 221.5981999999999 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034695 0.000000 9.624431 5.527198 0.000000 5.416596 3.611456 4.240978 0.000000 4.085631 3.609408 5.695298 1.481733 0.000000 6.440593 2.486009 3.707708 1.427620 2.360012 0.000000 4.594635 2.482703 6.088713 2.366485 1.431509 2.389969 0.000000 6.077101 1.262694 5.061268 2.390909 2.386513 1.508894 1.501706 0.000000 6.046436 4.875030 3.749023 1.406442 2.643800 2.443022 3.751885 3.718233 0.000000 7.780531 3.144392 2.449587 2.475635 3.697635 1.395937 3.759091 2.616904 2.862019 0.000000 2.785766 4.882888 6.843976 2.632124 1.406984 3.742002 2.458817 3.719910 3.361013 5.033839 0.000000 4.106445 3.163530 7.476490 3.704815 2.475215 3.769466 1.402353 2.625883 5.045435 5.109835 2.873397 0.000000 8.240258 4.556458 1.392474 2.848561 4.305160 2.431321 4.768323 3.881689 2.479656 1.431985 5.457072 6.167387 0.000000 7.458481 5.243609 2.451688 2.434614 3.875501 2.793644 4.742707 4.286379 1.414046 2.465754 4.750209 6.118042 1.428982 0.000000 1.824341 5.219332 8.089002 3.849474 2.408818 4.711013 2.770330 4.254899 4.744739 6.083749 1.415470 2.432294 6.696624 6.110486 0.000000 2.785913 4.560679 8.395411 4.298738 2.840491 4.761849 2.429326 3.875519 5.461320 6.153313 2.491236 1.418678 7.029260 6.715035 1.410936 0.000000 5.653925 5.792399 4.621737 2.186650 2.981498 3.449314 4.307250 4.577361 1.095691 3.957533 3.225728 5.455943 3.463458 2.171880 4.638128 5.598063 0.000000 8.590271 2.960492 2.715650 3.463664 4.521164 2.165491 4.280127 2.896000 3.958071 1.096250 5.907491 5.519075 2.209217 3.469980 6.832003 6.709051 5.053666 0.000000 2.904970 5.801069 6.943475 2.977047 2.196241 4.301638 3.466653 4.582388 3.235984 5.451990 1.093476 3.966464 5.599884 4.644371 2.183426 3.471442 2.749274 6.427112 0.000000 4.976472 2.997152 7.966726 4.535793 3.465656 4.303239 2.171919 2.916986 5.923679 5.530729 3.968069 1.094760 6.734068 6.876546 3.433583 2.190686 6.434500 5.738827 5.061208 0.000000 8.097721 6.333966 2.681951 3.427129 4.800178 3.890400 5.777767 5.381855 2.175380 3.456122 5.501385 7.131873 2.183040 1.096787 6.902043 7.631265 2.491384 4.376261 5.207939 7.930256 0.000000 2.902530 5.323999 9.463921 5.390927 3.933038 5.803109 3.430514 4.803476 6.547616 7.185672 3.469979 2.194679 8.105162 7.807926 2.176382 1.092972 6.645013 7.681566 4.355547 2.545558 8.719712 0.000000 10.262927 5.451623 1.016065 4.846555 6.236330 4.043412 6.419244 5.217502 4.576747 2.660249 7.478606 7.765173 2.102720 3.375958 8.645047 8.804883 5.520573 2.495066 7.689449 8.127881 3.695271 9.844151 0.000000 10.099431 6.498197 1.016030 4.837853 6.318591 4.531663 6.870351 5.952485 4.076332 3.376482 7.352932 8.270635 2.104639 2.669097 8.665153 9.097063 4.774319 3.729015 7.311615 8.830144 2.465279 10.180328 1.743240 0.000000 C13H8ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0614551 0.2566469 0.2066753 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= 6786 NPrTT= 34812 LenC2= 6045 LenP2D= 20512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.11D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.08292481583 -1088.37859332445 0.704331491376 -1089.02064332347 -0.642049999022 -1089.25823942859 -0.237596105115 -1089.31092384175 -0.052684413167 -1089.32898197964 -0.018058137885 -1089.33258702549 -0.003605045848 -1089.33301861021 -0.000431584724 -1089.33309556156 -0.000076951350 -1089.33310300346 -0.000007441900 -1089.33310491588 -0.000001912415 -1089.33321172707 -0.000106811198 -1089.33321128301 0.000000444069 -1089.33321191292 -0.000000629918 -1089.33321202184 -0.000000108918 -1089.33321204133 -0.000000019490 -1089.33321204339 -0.000000002055 -1089.33321204346 -0.000000000074 -1089.33321204350 -0.000000000037 -1089.33321204353 -0.000000000035 -1089.33321204 20 1.084943618988e+03 -4.651111446636e+03 1.430332004782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021756. 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= 17020 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= 9.83D-15 1.33D-09 XBig12= 1.14D+03 2.14D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 1.53D+02 2.14D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 1.31D+00 1.54D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 1.23D-03 4.34D-03. 67 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 3.46D-07 6.09D-05. 15 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 4.56D-11 9.28D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 9.60D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.935 -5.526 175.006 0.002 0.001 59.093 634.270 8.902 424.236 -0.006 0.011 87.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.100S Thu Feb 8 09:16:35 2018 -100.70859 -18.76150 -14.02675 -9.99215 -9.97933 -9.97162 -9.93641 -9.92777 -9.92764 -9.92548 -9.92355 -9.92075 -9.92056 -9.92028 -9.92015 -9.91949 -9.18762 -7.01330 -6.99981 -6.99923 -0.95167 -0.85988 -0.82534 -0.79989 -0.76516 -0.72388 -0.70408 -0.68675 -0.65773 -0.61017 -0.58755 -0.55258 -0.53991 -0.52079 -0.49069 -0.47952 -0.46247 -0.43619 -0.42338 -0.41160 -0.40379 -0.40023 -0.39045 -0.38986 -0.37167 -0.35576 -0.35405 -0.34280 -0.34252 -0.32185 -0.31744 -0.30571 -0.28509 -0.27363 -0.24636 -0.24256 -0.22966 -0.20845 -0.18317 -0.11931 -0.07025 -0.04350 -0.01951 -0.00956 0.01003 0.04316 0.08522 0.09121 0.10061 0.10144 0.11953 0.12188 0.13032 0.13300 0.14451 0.16188 0.16917 0.17759 0.19011 0.21067 0.21677 0.23390 0.24749 0.25206 0.26021 0.27161 0.27521 0.27539 0.28474 0.28860 0.30663 0.30931 0.31289 0.32785 0.33298 0.34495 0.34809 0.35388 0.36349 0.36394 0.37194 0.37771 0.37976 0.38626 0.38733 0.39686 0.40666 0.41632 0.42137 0.43931 0.44209 0.44429 0.45182 0.46047 0.47353 0.49575 0.50861 0.50968 0.53040 0.53327 0.54549 0.55129 0.58911 0.60320 0.61733 0.62780 0.63754 0.65218 0.66658 0.68674 0.70052 0.72761 0.75103 0.78043 0.78086 0.79186 0.81146 0.82495 0.84097 0.84776 0.89150 0.90325 0.94523 0.95135 0.95949 0.97883 0.99098 1.01574 1.02457 1.06544 1.11116 1.12449 1.15072 1.16133 1.16797 1.18643 1.21805 1.23251 1.29082 1.33941 1.39133 1.42271 1.43687 1.70606 5.86944 5.90372 5.90543 8.81224 22.22347 22.42620 22.48713 22.55958 22.57800 22.59953 22.62085 22.67795 22.69475 22.71570 22.72666 22.77622 22.80539 31.47655 41.55152 217.71607 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 O N C C C C C C C C C C C C C H H H H H H H H -0.054768 -0.158038 -0.696066 0.266977 0.316485 0.241339 0.219991 -0.313650 -0.371004 -0.627688 -0.378549 -0.407953 0.544202 -0.435865 -0.089315 -0.237279 0.242595 0.274005 0.269605 0.281564 0.223031 0.261247 0.317233 0.311900 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 N C C C C C C C C C C C C C -0.054768 -0.158038 -0.066932 0.266977 0.316485 0.241339 0.219991 -0.313650 -0.128409 -0.353683 -0.108943 -0.126389 0.544202 -0.212834 -0.089315 0.023969 0.00000 1.68670966e+00 -1.20313774e+00 3.79424997e-04 3.05934549e+02 -5.52618980e+00 1.75005675e+02 1.85916740e-03 1.34144740e-03 5.90927471e+01 -4.7678 -3.2896 -2.1908 -0.0024 -0.0008 0.0004 61.1285 95.4988 123.3954 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 61.1261 95.4975 123.3953 140.7599 176.1459 232.4309 251.0858 273.4983 314.6204 332.7641 374.9364 387.2764 407.4540 418.6188 434.0791 440.8200 515.8811 541.1149 573.3300 594.0628 596.5511 657.4853 680.7510 726.1973 755.2357 767.2526 800.0380 828.5097 841.9533 846.2196 886.1806 912.3808 950.1515 951.8930 969.5366 1012.4243 1037.1663 1054.2855 1080.7546 1109.8045 1149.0856 1184.3747 1219.4732 1260.9260 1279.4370 1324.9099 1365.0934 1396.6935 1407.4204 1448.0533 1477.4089 1500.4887 1582.5788 1591.6466 1602.6823 1627.2232 1639.6976 1647.7187 3122.4221 3135.3340 3146.4020 3151.8925 3163.8392 3179.2370 3561.9132 3701.6802 6.0359 6.5526 8.0406 4.8567 5.1232 7.7907 6.1724 10.8186 6.7176 4.5023 3.6694 1.0580 1.2478 2.8769 6.6487 2.9768 6.2453 5.7185 6.0207 8.3652 3.3853 7.6174 3.5520 6.4728 6.7802 3.4337 1.9511 1.5509 7.0044 1.8750 1.5548 1.9122 1.4030 3.3607 1.4482 2.9993 1.6762 2.4505 2.6599 1.8178 1.4816 2.3511 1.9404 1.3446 1.9844 2.3834 9.2370 3.0564 3.8031 2.9467 6.4881 4.3194 8.0701 7.7820 8.1768 7.2184 2.8277 1.6782 1.0876 1.0923 1.0965 1.0903 1.0930 1.0959 1.0451 1.1041 0.0133 0.0352 0.0721 0.0567 0.0937 0.2480 0.2293 0.4768 0.3918 0.2937 0.3039 0.0935 0.1221 0.2970 0.7381 0.3408 0.9793 0.9865 1.1660 1.7394 0.7098 1.9401 0.9698 2.0112 2.2785 1.1909 0.7358 0.6272 2.9255 0.7911 0.7194 0.9378 0.7463 1.7942 0.8021 1.8113 1.0623 1.6048 1.8305 1.3191 1.1526 1.9431 1.7002 1.2595 1.9139 2.4650 10.1416 3.5129 4.4385 3.6404 8.3439 5.7298 11.9086 11.6154 12.3745 11.2612 4.4794 2.6845 6.2475 6.3266 6.3959 6.3818 6.4459 6.5264 7.8123 8.9133 1.2981 5.2287 0.8365 0.1129 0.2425 5.1323 1.0543 0.0043 1.2140 1.5723 3.7067 3.5377 323.8472 0.1265 16.1971 1.4331 1.1305 1.5552 0.9372 9.8424 15.7551 2.3862 1.8358 3.7990 6.0352 0.0195 52.1928 44.2386 77.9481 6.1738 11.8503 30.8981 0.1182 30.0491 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