Gaussian 09 GINC-KIMIK2072 CBGUSER 000228765 EM64L-G09RevD.01 6-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 151.5267 0 1 AuxInfo=1/0/N:6,7,10,9,5,4,8,1,3,2/E:(1,2)/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s5;s2;s1s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31063.inp" -scrdir="/scratch/" chk=000228765.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 9 8 5 6 7 11 8 12 13 14 15 16 17 18 19 10 20 21 22 23 1.7867 1.389 1.4528 1.2063 1.5492 1.53 1.5304 1.1204 1.4986 1.112 1.1107 1.1016 1.0949 1.0943 1.0989 1.0954 1.0953 1.5187 1.1057 1.1101 1.1061 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 7 4 4 4 8 8 12 4 4 4 14 14 15 4 4 4 17 17 18 2 2 3 2 2 2 10 10 20 1 1 1 9 9 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 5 5 10 20 21 20 21 21 9 22 23 22 23 23 118.3361 110.9072 110.7888 106.6535 111.2834 108.5524 108.4887 112.0443 109.6791 109.9189 110.2251 108.6433 106.1539 111.4191 111.4683 111.935 107.118 106.972 107.6663 111.8846 111.9456 111.3035 106.9435 106.8868 107.5928 121.1179 107.8247 131.0106 106.2976 104.1473 110.2351 112.2978 113.1707 110.2252 109.2387 108.065 107.3723 111.892 111.2259 108.8943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 4 4 12 12 13 13 2 2 2 20 20 20 21 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 10 20 21 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 1 22 23 1 22 23 1 22 23 -6.1685 176.062 -117.3082 123.9172 5.695 -67.2744 169.9786 53.6272 56.8262 -65.9207 177.7279 174.7057 51.9588 -64.3926 56.9226 176.5279 -62.8135 -66.8957 52.7097 173.3682 173.7821 -66.6126 54.046 -67.2609 52.7685 173.225 56.6246 176.6539 -62.8895 175.9848 -63.9858 56.4707 -123.482 59.0488 -1.0451 -178.5143 114.8815 -62.5878 72.167 -168.216 -46.1795 -174.5591 -54.9421 67.0944 -48.9714 70.6457 -167.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3897 LenP2D= 13285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.18D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00202 0.00313 0.00388 0.00440 0.00588 0.02192 0.03424 0.04328 0.04543 0.04781 0.04934 0.05010 0.05338 0.05447 0.05497 0.05524 0.05578 0.05601 0.05773 0.06089 0.09157 0.11143 0.12961 0.13300 0.15190 0.15494 0.15918 0.16006 0.16013 0.16057 0.16068 0.16093 0.17287 0.17703 0.20863 0.21808 0.22262 0.23785 0.24728 0.26301 0.28221 0.28946 0.29452 0.29689 0.31536 0.31595 0.32373 0.32522 0.32676 0.32759 0.33049 0.33083 0.33302 0.33738 0.33917 0.34205 0.34234 0.34281 0.34785 0.39991 0.47417 0.91047 RFO step: Lambda=-2.13968601D-09. 1 2 0.00086351 0.00000040 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.56427 2.66446 2.80081 2.36616 2.96135 2.92190 2.92270 2.09766 2.86363 2.08434 2.09005 2.08642 2.08953 2.09000 2.08924 2.08857 2.08904 2.86691 2.09469 2.08540 2.08030 2.07775 2.03593 1.95783 1.94924 1.83264 1.94785 1.88451 1.88547 1.97312 1.91180 1.89638 1.89901 1.88117 1.90107 1.94089 1.92417 1.94315 1.88995 1.87755 1.88612 1.94322 1.94926 1.92464 1.87570 1.88001 1.88846 2.13517 1.93232 2.21560 1.88718 1.88319 1.91701 1.91032 1.96930 1.89504 1.94254 1.84424 1.84566 1.93588 1.95577 1.93474 -0.03515 3.09307 -2.63335 1.58523 -0.47761 -1.18057 2.98176 0.90688 1.02119 -1.09966 3.10865 3.06030 0.93945 -1.13542 1.09368 -3.09302 -0.99986 -1.10884 0.98765 3.08081 3.10466 -1.08203 1.01113 -1.17655 0.92035 3.02077 1.03067 3.12757 -1.05519 3.09978 -1.08650 1.01392 -1.87037 1.25708 0.25767 -2.89805 2.31663 -0.83910 1.25157 -2.98361 -0.81112 -2.98441 -0.93639 1.23610 -0.87223 1.17578 -2.93492 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00008 0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00009 -0.00112 -0.00117 -0.00118 -0.00031 -0.00028 -0.00029 -0.00032 -0.00029 -0.00030 -0.00032 -0.00028 -0.00030 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 -0.00007 -0.00011 -0.00011 -0.00013 -0.00003 -0.00003 -0.00005 -0.00008 -0.00008 -0.00010 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00006 0.00007 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00005 0.00007 0.00006 0.00007 0.00008 0.00007 0.00010 0.00011 0.00010 0.00010 0.00010 0.00010 0.00009 0.00010 0.00009 0.00007 0.00009 0.00008 0.00008 0.00009 0.00008 -0.00008 -0.00010 -0.00008 -0.00010 -0.00009 -0.00011 0.00004 0.00004 0.00002 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00007 0.00007 0.00002 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00007 -0.00013 -0.00108 -0.00111 -0.00111 -0.00024 -0.00019 -0.00022 -0.00027 -0.00022 -0.00025 -0.00026 -0.00021 -0.00024 0.00000 0.00001 0.00000 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00003 0.00003 0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00008 -0.00014 -0.00009 -0.00015 -0.00011 -0.00018 -0.00007 -0.00007 -0.00011 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00009 3.56421 2.66448 2.80080 2.36616 2.96131 2.92189 2.92271 2.09766 2.86364 2.08434 2.09006 2.08642 2.08953 2.09001 2.08924 2.08857 2.08903 2.86693 2.09469 2.08540 2.08031 2.07775 2.03590 1.95784 1.94921 1.83267 1.94784 1.88451 1.88548 1.97309 1.91182 1.89642 1.89897 1.88118 1.90106 1.94089 1.92417 1.94315 1.88996 1.87755 1.88611 1.94320 1.94926 1.92464 1.87570 1.88002 1.88847 2.13516 1.93230 2.21564 1.88711 1.88326 1.91703 1.91034 1.96930 1.89500 1.94253 1.84426 1.84568 1.93585 1.95578 1.93472 -0.03522 3.09294 -2.63443 1.58412 -0.47871 -1.18082 2.98156 0.90667 1.02092 -1.09989 3.10840 3.06004 0.93924 -1.13566 1.09367 -3.09301 -0.99986 -1.10880 0.98770 3.08085 3.10470 -1.08198 1.01117 -1.17652 0.92038 3.02082 1.03068 3.12758 -1.05517 3.09979 -1.08650 1.01394 -1.87045 1.25695 0.25758 -2.89821 2.31652 -0.83927 1.25150 -2.98367 -0.81122 -2.98442 -0.93640 1.23605 -0.87229 1.17573 -2.93500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.004137 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.151869e-09 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 9 8 5 6 7 11 8 12 13 14 15 16 17 18 19 10 20 21 22 23 1.8861 1.41 1.4821 1.2521 1.5671 1.5462 1.5466 1.11 1.5154 1.103 1.106 1.1041 1.1057 1.106 1.1056 1.1052 1.1055 1.5171 1.1085 1.1035 1.1008 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 6 7 4 4 4 8 8 12 4 4 4 14 14 15 4 4 4 17 17 18 2 2 3 2 2 2 10 10 20 1 1 1 9 9 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 11 7 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 5 5 10 20 21 20 21 21 9 22 23 22 23 23 116.6499 112.1752 111.6833 105.0023 111.6036 107.9745 108.0295 113.0515 109.538 108.6546 108.8053 107.7831 108.9233 111.2045 110.2467 111.3346 108.2862 107.5756 108.0666 111.3383 111.6841 110.2736 107.4696 107.7169 108.2006 122.3364 110.7139 126.9447 108.1272 107.899 109.8364 109.453 112.8324 108.578 111.2992 105.6671 105.7486 110.9176 112.0573 110.8524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 4 4 12 12 13 13 2 2 2 20 20 20 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 5 10 20 21 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 1 22 23 1 22 23 1 22 -2.0139 177.22 -150.8797 90.8271 -27.3648 -67.642 170.842 51.9606 58.5099 -63.0061 178.1125 175.3425 53.8265 -65.0549 62.6631 -177.2167 -57.2875 -63.5321 56.5881 176.5174 177.884 -61.9958 57.9335 -67.4114 52.7324 173.0775 59.053 179.1968 -60.458 177.6041 -62.2521 58.0931 -107.1645 72.0256 14.7637 -166.0463 132.7332 -48.0768 71.7096 -170.948 -46.4735 -170.9938 -53.6514 70.8231 -49.9754 67.367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.5267 AuxInfo=1/0/N:6,7,10,9,5,4,8,1,3,2/E:(1,2)/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s5;s2;s1s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110440 0.000000 3.686240 2.261963 0.000000 4.691053 3.490164 3.129210 0.000000 4.513884 2.334377 2.464427 1.549160 0.000000 5.329974 4.356774 3.113310 1.529951 2.536186 0.000000 3.718397 3.566558 3.542629 1.530361 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0.00896 0.03147 0.00339 0.01878 0.00017 0.00396 -0.00019 0.00104 0.00066 0.00175 0.00019 0.00620 0.00002 -0.00003 0.00005 0.00008 0.00026 0.00338 0.00011 0.00008 0.00000 0.00015 0.00045 0.00024 0.00059 -0.00175 0.00095 -0.00034 -0.01930 -0.00173 0.00446 0.00537 0.00190 0.02879 0.01925 -0.00380 0.04208 0.02137 0.02481 -0.09022 0.03314 0.08200 -0.00148 -0.04141 -0.05230 0.05187 0.01781 -0.00082 -0.04485 0.00334 -0.00679 0.01920 -0.03514 0.18958 -0.05757 -0.02520 0.12794 -0.08244 0.24603 -0.15978 -0.73093 -0.68826 -0.38319 0.29809 -0.12536 -0.36979 -0.95264 0.66068 -0.99616 0.92904 -0.58999 0.24228 -0.28802 -0.20218 0.14834 -0.07228 -0.07075 0.09674 0.21870 0.01691 0.12526 -0.54079 -0.48778 -0.13293 -0.57559 -0.73950 -0.73335 0.19129 -0.21849 1.02032 -0.04071 0.37063 0.08125 0.17135 0.14222 0.01311 -0.02073 -0.23429 0.12438 -0.13020 0.02006 -0.08181 -0.21353 -0.23746 -0.28688 -0.95516 0.00352 -1.18558 0.29988 -0.54934 -1.12969 0.23243 -0.15331 -0.10513 0.07152 -0.25971 -0.09258 -0.59062 1.48786 -1.83860 0.27212 0.51962 -0.24994 -0.02321 1.05601 0.05144 0.42348 -0.20851 -0.14472 0.04662 -0.16289 -0.08681 0.14515 0.00489 -0.10774 -0.04346 -0.01610 -0.10777 -0.00721 -0.10274 0.00329 -0.00681 0.00096 -0.00977 -0.00156 -0.00736 -0.00001 0.00003 -0.00001 0.00004 -0.00025 -0.00032 -0.00001 -0.00002 0.00001 -0.00001 -0.00040 -0.00006 -0.00004 -0.00013 0.00324 0.00706 0.05272 -0.00139 0.03347 0.04914 0.00779 0.10908 0.07989 -0.05466 0.02206 0.03106 -0.00484 0.07778 -0.16924 -0.09387 0.04645 -0.00744 -0.05244 0.07205 -0.00374 0.02366 -0.04580 -0.00025 0.00123 -0.02083 0.07019 -0.08577 -0.04997 0.03060 -0.00716 -0.01698 -0.07737 -0.03674 -0.05300 -0.01068 -0.00999 0.03390 0.02540 -0.03795 -0.01885 -0.02779 -0.01352 -0.02832 0.10542 0.01366 0.00531 -0.03783 0.01613 -0.01844 -0.03351 0.01363 0.03538 -0.03183 0.06965 0.07964 0.03050 0.04881 0.03187 0.00189 0.02380 -0.00693 0.02023 0.00067 0.02829 0.04336 0.08186 -0.01492 0.07865 0.01436 -0.02917 -0.03771 -0.04445 -0.05315 -0.00480 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0.26361 0.40875 0.28883 0.00274 -0.14177 -0.38226 0.47335 0.24445 0.44708 -0.10034 0.34031 0.11474 -0.10101 0.22083 -0.25339 -0.26689 -0.36609 -0.00712 -0.14191 -0.25303 0.31700 -0.10141 0.59519 -0.42240 0.03141 -0.43725 -1.26472 0.79338 -0.35616 0.84585 -0.86812 0.11394 0.91801 0.01684 -0.50533 2.02393 -0.00454 0.13898 0.18695 -0.08135 0.11765 -0.04038 -0.46117 0.08430 0.03403 -0.22470 0.08636 0.25039 -0.09947 -0.12415 0.13021 0.01377 -0.01434 -0.14866 0.00112 -0.11479 -0.00201 -0.00687 0.00644 0.01232 -0.00693 0.00397 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22406 0.97375 1.01194 1.08410 0.91755 1.79967 1.79347 1.79544 0.22731 0.22807 0.22794 0.88647 0.80552 0.83055 0.88444 0.76647 0.79693 1.13237 0.85929 0.95066 0.88043 0.98501 1.25387 1.19893 0.13574 0.46815 0.39312 1.13244 0.85922 0.97367 0.82796 1.30126 1.03563 1.08004 0.43897 0.35222 0.20779 1.17435 0.81422 0.72679 0.54015 0.87453 0.84514 0.88622 0.06852 0.03935 0.07748 1.17423 0.81416 0.72559 0.65878 0.89322 0.90031 0.89848 0.13297 0.14859 0.16796 1.17421 0.81432 0.72480 0.68833 0.91389 0.92177 0.89030 0.21196 0.21318 0.16678 1.17422 0.81430 0.72525 0.69209 0.90727 0.89204 0.92610 0.18034 0.16861 0.23207 1.17461 0.81387 0.81251 0.22225 0.84828 0.74592 0.86627 0.03627 0.14340 0.07093 1.17437 0.81419 0.74600 0.59877 0.74521 0.90950 0.94884 0.04828 0.09790 0.19528 1.17435 0.81416 0.73425 0.74964 0.92238 0.82402 0.89380 0.17787 0.10378 0.18929 0.51347 0.28134 0.50727 0.24724 0.50643 0.26859 0.50803 0.22879 0.51526 0.27444 0.51643 0.27473 0.51164 0.25124 0.51521 0.26866 0.51509 0.27047 0.51249 0.25952 0.50039 0.23387 0.50733 0.23438 0.50467 0.21968 -1.2158 0.6381 -2.3732 2.7418 -58.0022 -69.3575 -71.7699 -5.3102 0.0214 -1.0752 8.3743 -2.9809 -5.3934 -5.3102 0.0214 -1.0752 0.9587 35.8104 -43.8888 11.7249 24.6939 -22.2342 11.2031 6.0102 -16.9745 -6.8938 -1657.3925 -597.2455 -328.5374 -1.8520 53.4768 9.2777 33.0692 42.5902 42.5502 -389.0884 -353.6123 -157.6333 20.0153 17.9086 5.7108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:6,7,10,9,5,4,8,1,3,2/E:(1,2)/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s5;s2;s1s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257598 0.000000 4.652827 2.333336 0.000000 5.236473 3.441754 3.239348 0.000000 5.065400 2.407448 2.478909 1.567080 0.000000 6.007562 4.346081 3.239158 1.546201 2.583713 0.000000 4.177893 3.420090 3.792735 1.546624 2.576581 2.558069 0.000000 4.197359 1.409971 1.252117 2.571330 1.515366 3.163102 3.062572 0.000000 2.817424 1.482125 2.757749 4.705494 3.785577 5.366266 4.492716 2.461582 0.000000 1.886130 2.428472 4.150159 5.489042 4.768129 6.330103 4.884211 3.678553 1.517106 0.000000 6.080125 4.248920 4.225828 1.110035 2.142077 2.163842 2.164936 3.473571 5.617214 6.328165 0.000000 5.024635 2.404479 3.316978 2.197369 1.102986 3.523859 2.841983 2.142543 3.884214 4.628932 2.420230 0.000000 6.087809 3.203867 2.737172 2.188097 1.106008 2.751615 3.519310 2.131511 4.484837 5.628241 2.485177 1.797519 0.000000 5.551808 4.074281 2.596560 2.201065 2.868800 1.104088 2.851853 2.877366 4.834058 5.861625 3.095471 3.897184 3.118344 0.000000 6.467586 5.239759 4.241124 2.190138 3.541408 1.105734 2.782548 4.165359 6.226089 7.053239 2.514301 4.359580 3.766006 1.791021 0.000000 6.913224 4.852213 3.505377 2.204139 2.828993 1.105982 3.525164 3.538165 5.908554 7.019305 2.504077 3.792908 2.541328 1.783161 1.790071 0.000000 3.385311 3.070456 3.319686 2.204252 2.901603 2.818839 1.105576 2.807422 3.839236 4.216451 3.098725 3.311575 3.877461 2.666561 3.124225 3.851315 0.000000 3.917184 3.281324 4.299943 2.208337 2.790190 3.527880 1.105225 3.327930 4.414939 4.561669 2.538275 2.611377 3.816071 3.858750 3.809681 4.384451 1.782542 0.000000 4.840179 4.511979 4.708633 2.190657 3.533745 2.813665 1.105470 4.106560 5.512687 5.807947 2.489987 3.811441 4.355295 3.225231 2.583645 3.812791 1.785558 1.790762 0.000000 3.797448 2.105998 3.134975 5.420192 4.266686 6.049604 5.420414 2.960945 1.108462 2.156478 6.274747 4.314674 4.763038 5.526874 6.995544 6.434906 4.849751 5.316436 6.477492 0.000000 2.956830 2.127097 2.378611 4.728891 4.019733 5.084710 4.520052 2.556824 1.103546 2.195158 5.753108 4.388693 4.668259 4.361548 5.898713 5.654653 3.690288 4.689803 5.453264 1.796089 0.000000 2.427092 3.394869 4.839289 6.512838 5.771762 7.247697 5.903775 4.567272 2.169336 1.100850 7.389526 5.678734 6.573822 6.678551 7.969826 7.923207 5.151747 5.626259 6.792147 2.463934 2.598997 0.000000 2.427367 2.600568 4.716327 5.634001 4.828869 6.687854 5.039635 3.995881 2.182504 1.099498 6.325424 4.438349 5.694192 6.382562 7.417089 7.343544 4.581412 4.492829 5.978644 2.591763 3.108503 1.811758 0.000000 1.6346788 0.6057195 0.5044674 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3860 LenP2D= 13048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.26D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.164596637734 -884.170929726957 -0.006333089223 -884.324727135305 -0.153797408348 -883.784480513428 0.540246621877 -884.359145220743 -0.574664707316 -884.416304744533 -0.057159523789 -884.417345232234 -0.001040487702 -884.417392474445 -0.000047242211 -884.417398755661 -0.000006281216 -884.417601493418 -0.000202737756 -884.417601774677 -0.000000281259 -884.417601696471 0.000000078205 -884.417601916246 -0.000000219775 -884.417601933882 -0.000000017635 -884.417601934467 -0.000000000585 -884.417601934493 -0.000000000025 -884.417601934500 -0.000000000007 -884.417601934 17 8.815985203761e+02 -3.398962787449e+03 9.757496805274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78336737e-01 2.51065715e-01 -9.33680469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009480138 -0.028539343 0.022845169 -0.003573117 -0.004810002 -0.017771166 0.011734847 0.019143977 0.065366304 0.008240352 -0.000958496 -0.005928941 0.011986882 -0.000208557 -0.012859049 0.000787934 0.001153086 0.008046174 -0.002620113 -0.004084368 0.001397958 -0.004397634 -0.009755201 -0.054952309 -0.007150307 0.008942421 -0.001478958 -0.020937209 0.019069930 -0.019540821 -0.004338043 0.002110405 0.004082863 -0.001422752 0.001711637 0.007043279 0.000314794 -0.001417647 0.002881970 -0.001730055 0.000137552 0.000153785 0.003736588 -0.006509166 0.001241940 0.005525981 0.005351570 -0.002655135 -0.001707820 0.002233051 0.002834829 -0.003543566 -0.001397322 -0.005967637 0.004734124 -0.004944630 0.001365022 -0.005733020 -0.001005323 0.002887796 -0.002624194 -0.001572973 -0.002983578 0.002645513 0.001001786 -0.000166754 0.000590677 0.004347613 0.004157259 0.065366304 0.013167530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.429649626206 -884.429789859126 -0.000140232920 -884.429789038888 0.000000820238 -884.429790567292 -0.000001528403 -884.429867581712 -0.000077014420 -884.429867320403 0.000000261309 -884.429867783396 -0.000000462993 -884.429867915174 -0.000000131778 -884.429867956064 -0.000000040890 -884.429867956660 -0.000000000596 -884.429867956714 -0.000000000055 -884.429867956721 -0.000000000007 -884.429867957 12 8.810346865901e+02 -3.347744064138e+03 9.504838442410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O 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 -100.691679 -18.810223 -18.762821 -10.030500 -9.972624 -9.969043 -9.912684 -9.911029 -9.876993 -9.875538 -9.170288 -6.996213 -6.982431 -6.982084 -1.009578 -0.933771 -0.779948 -0.737896 -0.695713 -0.648019 -0.608742 -0.581034 -0.529502 -0.502367 -0.449733 -0.442687 -0.418240 -0.411682 -0.405849 -0.384677 -0.379495 -0.366494 -0.362217 -0.338954 -0.331064 -0.318989 -0.310725 -0.287907 -0.287211 -0.285563 -0.264512 -0.257700 -0.254073 -0.227637 -0.050385 -0.034749 0.047559 0.086508 0.093362 0.104474 0.115319 0.119365 0.129828 0.139139 0.144949 0.150021 0.156691 0.160383 0.170766 0.181055 0.184271 0.195176 0.197995 0.208415 0.214573 0.228816 0.251442 0.258488 0.266794 0.274249 0.283363 0.296035 0.306308 0.325679 0.335518 0.342477 0.348569 0.354231 0.385695 0.402539 0.430339 0.439653 0.461792 0.473184 0.477332 0.491221 0.507058 0.545956 0.611472 0.666508 0.683508 0.704059 0.736125 0.758348 0.793259 0.810225 0.827263 0.860833 0.866194 0.898145 0.915138 0.963374 0.973269 0.996947 1.023948 1.053081 1.054934 1.086017 1.104740 1.123624 1.137316 1.139986 1.172571 1.188238 1.211446 1.276151 1.315676 1.377298 1.658975 1.710865 5.902071 5.917218 5.925872 8.648667 22.387696 22.450266 22.538013 22.575655 22.636098 22.639413 22.660829 41.495261 41.539338 217.520659 137.017156 29.115806 29.116989 15.957408 15.958638 15.957582 15.960664 15.955841 15.956979 15.957049 21.398374 20.479591 20.497475 20.497989 2.481568 2.803946 2.283104 1.451602 2.097635 1.614238 1.347496 1.765678 1.563671 1.444681 1.227988 1.372142 1.748513 1.145096 1.304316 1.388923 1.397475 1.393053 1.613974 1.653544 1.058594 1.144338 2.081131 1.283986 1.312855 1.322480 2.328748 2.303521 2.374016 2.381489 2.264403 2.418701 2.157262 1.383220 1.181573 1.172841 1.117927 1.077629 1.319710 1.654771 1.099868 1.036192 1.253583 1.033873 1.405773 1.299042 1.263859 1.253093 1.553663 1.265411 1.341104 1.336735 1.407471 1.543913 1.482718 1.371110 1.556742 1.485085 1.446672 1.254917 1.619020 1.666432 1.693318 2.104552 1.689897 2.690732 2.534233 2.108454 2.254106 2.363240 1.883966 1.972072 2.596027 1.848737 3.219417 2.368552 2.750420 2.853670 2.840736 2.953518 2.753258 2.805376 2.861398 2.831959 2.983259 3.003772 3.021840 3.082075 3.135636 3.003885 2.712879 2.758690 2.857362 2.709940 2.639204 2.717147 2.621425 2.693580 2.778238 2.693043 2.683319 2.632998 2.745130 2.924360 5.051749 5.341960 16.523025 16.564618 16.515334 34.756810 57.407319 57.407426 57.409021 57.380415 57.397099 57.396067 57.369371 105.850191 105.842109 561.700503 8.810346865901D+02 PT1537.500S Sat Jan 6 10:27:22 2018 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 Cl O O C C C C C C C H H H H H H H H H H H H H 0.002529 -0.257592 -0.209209 -0.046749 -0.514299 -0.719550 -0.712288 0.265682 -0.278339 -0.583533 0.205191 0.245491 0.224985 0.263180 0.210308 0.208833 0.237122 0.216126 0.214437 0.227991 0.265744 0.258290 0.275648 0.00000 -9.96904 -9.91268 -9.91103 -9.87699 -9.87554 -9.17029 -6.99621 -6.98243 -6.98208 -1.00958 -0.93377 -0.77995 -0.73790 -0.69571 -0.64802 -0.60874 -0.58103 -0.52950 -0.50237 -0.44973 -0.44269 -0.41824 -0.41168 -0.40585 -0.38468 -0.37950 -0.36649 -0.36222 -0.33895 -0.33106 -0.31899 -0.31073 -0.28791 -0.28721 -0.28556 -0.26451 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69168 -18.81022 -18.76282 -10.03050 -9.97262 -9.96904 -9.91268 -9.91103 -9.87699 -9.87554 -9.17029 -6.99621 -6.98243 -6.98208 -1.00958 -0.93377 -0.77995 -0.73790 -0.69571 -0.64802 -0.60874 -0.58103 -0.52950 -0.50237 -0.44973 -0.44269 -0.41824 -0.41168 -0.40585 -0.38468 -0.37950 -0.36649 -0.36222 -0.33895 -0.33106 -0.31899 -0.31073 -0.28791 -0.28721 -0.28556 -0.26451 -0.25770 -0.25407 -0.22764 -0.05038 -0.03475 0.04756 0.08651 0.09336 0.10447 0.11532 0.11937 0.12983 0.13914 0.14495 0.15002 0.15669 0.16038 0.17077 0.18106 0.18427 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6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97395 1.01243 1.08306 0.92697 1.80195 1.78684 1.79854 0.22772 0.22898 0.22812 0.90915 0.71644 0.86465 0.96498 0.66829 0.89351 1.13244 0.85925 0.95442 0.89447 0.97245 1.23909 1.19677 0.14981 0.45354 0.41106 1.13253 0.85916 0.97649 0.85337 1.30448 1.02710 1.04564 0.45468 0.33195 0.25960 1.17438 0.81420 0.72752 0.55133 0.87020 0.83877 0.88128 0.07640 0.04703 0.07475 1.17426 0.81416 0.72699 0.66345 0.88462 0.89986 0.89773 0.13347 0.14605 0.16084 1.17425 0.81435 0.72478 0.69152 0.90589 0.91534 0.88476 0.21042 0.20184 0.16815 1.17425 0.81434 0.72462 0.69571 0.90127 0.88439 0.92019 0.17568 0.16730 0.23116 1.17472 0.81389 0.81270 0.25606 0.82964 0.75678 0.82655 0.03955 0.13020 0.08864 1.17440 0.81422 0.74823 0.58879 0.75547 0.91241 0.92636 0.02458 0.10623 0.16279 1.17443 0.81413 0.73391 0.77334 0.92750 0.74691 0.92277 0.16450 0.08797 0.22227 0.51693 0.27498 0.51041 0.25357 0.50787 0.26744 0.50841 0.24607 0.51078 0.28267 0.51138 0.28102 0.50978 0.26250 0.51065 0.27106 0.51090 0.28021 0.50976 0.26455 0.50426 0.23132 0.50807 0.23401 0.50742 0.21478 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.053435 -0.263299 -0.245005 -0.055858 -0.501444 -0.691306 -0.688909 0.271282 -0.213484 -0.567739 0.208093 0.236026 0.224686 0.245519 0.206550 0.207605 0.227722 0.218285 0.208889 0.225689 0.264417 0.257922 0.277794 0.00000 -3.51645193e-01 2.97167278e-01 -8.14158098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8938 0.7553 -2.0694 2.3773 -58.6323 -72.3168 -69.8453 -8.9077 -0.5576 -2.0674 8.2992 -5.3853 -2.9139 -8.9077 -0.5576 -2.0674 23.9081 39.0115 -28.7285 18.8729 35.8089 -18.8078 15.4899 10.0691 -15.0354 -7.4447 -1962.4653 -689.0377 -277.3335 -112.2071 50.5505 -67.7595 17.1444 34.0247 37.3913 -464.8149 -393.0315 -164.8738 18.4667 11.0375 -17.8269 0 -884.429868 5.134E-9 5.515E-6 6.1702428,-4.0038569,-2.1663858,-6.6226704,-0.4145703,-1.5370535 C01 [X(C7H13Cl1O2)] -0.3516452 0.2971673 -0.8141581 @ -0.000003386 0.000012253 -0.000001601 -0.000016677 -0.000005040 -0.000007011 0.000001085 0.000003276 -0.000001755 0.000000498 0.000010155 -0.000002859 0.000007528 -0.000018203 0.000000496 -0.000001131 -0.000000414 0.000001728 -0.000005646 -0.000004042 0.000007467 0.000014232 0.000006334 0.000001906 0.000006624 0.000003407 -0.000002156 -0.000000245 -0.000014564 -0.000000887 0.000000709 -0.000006029 0.000003497 -0.000000806 -0.000005237 -0.000000001 0.000000443 -0.000002615 -0.000004246 0.000000320 0.000003499 0.000000420 -0.000000758 0.000001756 0.000002756 -0.000000261 0.000000312 -0.000000525 -0.000001243 0.000004203 0.000005062 -0.000000646 -0.000002814 0.000006095 -0.000001944 0.000001237 0.000007590 0.000000308 0.000001587 -0.000005916 0.000001594 0.000005773 -0.000005222 0.000000436 0.000006307 -0.000003978 -0.000001034 -0.000001142 -0.000000861 151.5267 AuxInfo=1/0/N:6,7,10,9,5,4,8,1,3,2/E:(1,2)/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s5;s2;s1s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000228765 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:6,7,10,9,5,4,8,1,3,2/E:(1,2)/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s5;s2;s1s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31870.inp" -scrdir="/scratch/" chk=000228765-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000149 0.000043 0.124661 0.034408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.028220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.7956278257 134 304 134 44 44 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 23 23 23 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 0 151.5267 AuxInfo=1/0/N:6,7,10,9,5,4,8,1,3,2/E:(1,2)/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s5;s2;s1s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257599 0.000000 4.652828 2.333336 0.000000 5.236473 3.441753 3.239348 0.000000 5.065401 2.407449 2.478910 1.567080 0.000000 6.007561 4.346081 3.239158 1.546202 2.583713 0.000000 4.177893 3.420090 3.792736 1.546624 2.576581 2.558069 0.000000 4.197358 1.409971 1.252118 2.571330 1.515367 3.163102 3.062572 0.000000 2.817424 1.482126 2.757749 4.705494 3.785578 5.366265 4.492717 2.461581 0.000000 1.886130 2.428472 4.150159 5.489041 4.768130 6.330102 4.884211 3.678552 1.517106 0.000000 6.080126 4.248920 4.225829 1.110035 2.142077 2.163843 2.164937 3.473571 5.617214 6.328165 0.000000 5.024635 2.404479 3.316978 2.197369 1.102986 3.523859 2.841984 2.142543 3.884214 4.628931 2.420230 0.000000 6.087809 3.203866 2.737172 2.188097 1.106008 2.751615 3.519310 2.131512 4.484836 5.628240 2.485178 1.797518 0.000000 5.551809 4.074281 2.596560 2.201066 2.868801 1.104088 2.851854 2.877366 4.834058 5.861625 3.095472 3.897184 3.118344 0.000000 6.467586 5.239758 4.241124 2.190138 3.541408 1.105734 2.782548 4.165358 6.226089 7.053239 2.514301 4.359580 3.766006 1.791021 0.000000 6.913223 4.852213 3.505377 2.204139 2.828993 1.105982 3.525163 3.538165 5.908554 7.019304 2.504077 3.792908 2.541328 1.783160 1.790071 0.000000 3.385311 3.070456 3.319687 2.204252 2.901604 2.818839 1.105576 2.807422 3.839237 4.216451 3.098725 3.311575 3.877462 2.666561 3.124225 3.851315 0.000000 3.917184 3.281324 4.299944 2.208337 2.790190 3.527880 1.105226 3.327930 4.414940 4.561669 2.538275 2.611377 3.816072 3.858751 3.809681 4.384451 1.782542 0.000000 4.840179 4.511979 4.708634 2.190657 3.533746 2.813665 1.105470 4.106560 5.512687 5.807946 2.489988 3.811442 4.355296 3.225232 2.583645 3.812791 1.785558 1.790762 0.000000 3.797449 2.105998 3.134975 5.420192 4.266686 6.049603 5.420414 2.960945 1.108462 2.156478 6.274747 4.314673 4.763037 5.526873 6.995543 6.434905 4.849752 5.316436 6.477492 0.000000 2.956830 2.127097 2.378611 4.728891 4.019733 5.084709 4.520053 2.556823 1.103545 2.195158 5.753109 4.388693 4.668259 4.361548 5.898713 5.654653 3.690289 4.689803 5.453264 1.796090 0.000000 2.427093 3.394869 4.839289 6.512838 5.771763 7.247696 5.903775 4.567272 2.169337 1.100850 7.389526 5.678734 6.573822 6.678552 7.969826 7.923207 5.151748 5.626260 6.792147 2.463935 2.598998 0.000000 2.427367 2.600567 4.716327 5.634001 4.828870 6.687853 5.039636 3.995881 2.182504 1.099498 6.325425 4.438349 5.694191 6.382562 7.417089 7.343544 4.581413 4.492830 5.978644 2.591764 3.108503 1.811757 0.000000 C7H13ClO2 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 0 151.5267 AuxInfo=1/0/N:6,7,10,9,5,4,8,1,3,2/E:(1,2)/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s3s5;s2;s1s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6346782 0.6057195 0.5044674 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= 4095 NPrTT= 19949 LenC2= 3860 LenP2D= 13048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.26D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.180401777500 -884.144052064373 0.036349713127 -884.312692040127 -0.168639975754 -884.253185320568 0.059506719560 -884.406166024095 -0.152980703527 -884.429299289578 -0.023133265483 -884.429639840965 -0.000340551387 -884.429700644410 -0.000060803446 -884.429708879239 -0.000008234828 -884.429756339369 -0.000047460130 -884.429756629474 -0.000000290106 -884.429756570937 0.000000058537 -884.429756651079 -0.000000080141 -884.429756662951 -0.000000011873 -884.429756663246 -0.000000000294 -884.429756663273 -0.000000000028 -884.429756663281 -0.000000000008 -884.429756663 17 8.810351145455e+02 -3.347744872908e+03 9.504843738735e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 9.17D+01 3.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.51D+01 1.03D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 1.10D-01 3.44D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 3.56D-05 5.45D-04. 33 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 1.83D-09 4.54D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 1.12D-13 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.551 3.711 91.240 -3.005 -0.763 75.508 143.079 3.379 148.938 -9.661 3.801 139.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT642.600S Sat Jan 6 10:30:15 2018 -100.69163 -18.81023 -18.76283 -10.03050 -9.97262 -9.96903 -9.91268 -9.91103 -9.87699 -9.87554 -9.17024 -6.99617 -6.98238 -6.98204 -1.00958 -0.93378 -0.77993 -0.73789 -0.69571 -0.64802 -0.60874 -0.58103 -0.52950 -0.50237 -0.44973 -0.44269 -0.41824 -0.41168 -0.40584 -0.38467 -0.37950 -0.36649 -0.36221 -0.33895 -0.33107 -0.31899 -0.31073 -0.28791 -0.28721 -0.28556 -0.26451 -0.25765 -0.25406 -0.22764 -0.05038 -0.03474 0.04756 0.08652 0.09336 0.10447 0.11531 0.11936 0.12983 0.13914 0.14495 0.15003 0.15669 0.16038 0.17076 0.18106 0.18427 0.19518 0.19800 0.20841 0.21458 0.22882 0.25145 0.25851 0.26679 0.27426 0.28337 0.29603 0.30632 0.32567 0.33551 0.34248 0.34857 0.35423 0.38568 0.40253 0.43032 0.43966 0.46181 0.47317 0.47731 0.49122 0.50709 0.54596 0.61150 0.66652 0.68353 0.70409 0.73613 0.75844 0.79328 0.81025 0.82726 0.86083 0.86619 0.89816 0.91514 0.96339 0.97327 0.99695 1.02397 1.05308 1.05493 1.08603 1.10474 1.12363 1.13732 1.13999 1.17257 1.18824 1.21145 1.27615 1.31567 1.37730 1.65896 1.71086 5.90213 5.91725 5.92592 8.64871 22.38770 22.45027 22.53801 22.57566 22.63610 22.63941 22.66083 41.49526 41.53933 217.52071 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.053463 -0.263360 -0.245033 -0.056140 -0.501329 -0.691231 -0.688628 0.271398 -0.213484 -0.567704 0.208142 0.236012 0.224644 0.245508 0.206540 0.207609 0.227640 0.218244 0.208846 0.225704 0.264416 0.257903 0.277766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.053463 -0.263360 -0.245033 0.152002 -0.040672 -0.031574 -0.033898 0.271398 0.276636 -0.032035 0.00000 -3.00119193e-01 -4.29658639e-01 7.74583215e-01 1.02551260e+02 3.71084916e+00 9.12401897e+01 -3.00540212e+00 -7.62635722e-01 7.55076043e+01 -33.7681 -21.5406 -8.8462 -0.0016 0.0004 0.0013 7.4054 20.4443 47.8142 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 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 -27.7745 17.1519 47.1500 70.0832 140.4137 174.2200 205.1294 214.6614 227.4950 276.1240 311.2853 355.5947 401.5643 438.1192 459.9691 577.0481 608.0688 727.3384 772.9893 786.4448 887.8566 896.5870 922.1419 937.7639 962.1285 966.2438 990.2157 1057.9320 1081.5462 1104.4413 1157.6392 1179.1713 1186.6766 1217.9325 1243.2370 1266.3155 1297.0882 1325.9812 1343.5691 1361.9305 1384.1904 1402.3322 1435.4195 1448.7298 1461.4971 1462.8454 1473.1674 1481.7385 1486.6486 1642.7567 2970.0741 2977.1054 2980.9613 2992.6888 3013.2372 3061.4076 3070.5591 3073.8639 3078.0787 3080.6717 3086.2882 3087.7587 3145.5426 3.0130 8.2403 4.9248 3.2027 4.7051 2.5846 2.0151 1.7872 1.0600 2.5440 3.3820 2.1739 2.4149 2.4590 2.8007 4.6514 4.9242 4.4967 2.6821 3.6351 2.5922 1.6326 1.3213 1.9898 1.9896 1.6390 1.9184 2.1081 2.2970 1.5089 2.3399 1.2868 2.1662 1.1446 1.2518 1.4722 1.2115 1.5212 1.3354 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